Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4868. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.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; ---------- DA_exo_pdt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.72519 -0.0546 0.60788 C -4.6976 -0.94213 0.40556 C -3.39006 -0.47495 0.09865 C -3.16097 0.92213 0.00451 C -4.24331 1.8187 0.21896 C -5.49617 1.3396 0.51371 H -2.59203 -2.02176 -0.91671 H -6.73752 -0.4135 0.84532 H -4.8662 -2.02714 0.47665 C -2.3074 -1.3716 -0.11597 C -1.85304 1.38849 -0.30233 H -4.05526 2.90009 0.14349 H -6.33577 2.03043 0.68019 H -1.93196 1.98469 -1.18733 O -1.05469 -0.89341 -0.41094 H -2.21551 -1.96998 0.76629 H -1.55555 2.03633 0.4956 O 0.33261 0.91156 -0.77687 S -0.82542 0.50097 -0.50494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,16) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,17) 1.07 estimate D2E/DX2 ! ! R18 R(11,19) 1.3729 estimate D2E/DX2 ! ! R19 R(15,19) 1.4162 estimate D2E/DX2 ! ! R20 R(18,19) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,16) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,16) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,16) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,17) 107.0591 estimate D2E/DX2 ! ! A27 A(4,11,19) 120.5491 estimate D2E/DX2 ! ! A28 A(14,11,17) 107.454 estimate D2E/DX2 ! ! A29 A(14,11,19) 107.0591 estimate D2E/DX2 ! ! A30 A(17,11,19) 107.0591 estimate D2E/DX2 ! ! A31 A(10,15,19) 120.3239 estimate D2E/DX2 ! ! A32 A(11,19,15) 120.3669 estimate D2E/DX2 ! ! A33 A(11,19,18) 120.6492 estimate D2E/DX2 ! ! A34 A(15,19,18) 118.9839 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,16) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,16) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 122.5101 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -122.5072 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 0.0014 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -57.4856 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 57.4972 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -179.9942 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,19) 0.0084 estimate D2E/DX2 ! ! D38 D(7,10,15,19) 122.5063 estimate D2E/DX2 ! ! D39 D(16,10,15,19) -122.4894 estimate D2E/DX2 ! ! D40 D(4,11,19,15) 0.0027 estimate D2E/DX2 ! ! D41 D(4,11,19,18) 179.9839 estimate D2E/DX2 ! ! D42 D(14,11,19,15) -122.5059 estimate D2E/DX2 ! ! D43 D(14,11,19,18) 57.4752 estimate D2E/DX2 ! ! D44 D(17,11,19,15) 122.5114 estimate D2E/DX2 ! ! D45 D(17,11,19,18) -57.5075 estimate D2E/DX2 ! ! D46 D(10,15,19,11) -0.0078 estimate D2E/DX2 ! ! D47 D(10,15,19,18) -179.9892 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.725193 -0.054604 0.607881 2 6 0 -4.697602 -0.942131 0.405558 3 6 0 -3.390060 -0.474950 0.098653 4 6 0 -3.160970 0.922133 0.004514 5 6 0 -4.243310 1.818704 0.218960 6 6 0 -5.496167 1.339602 0.513706 7 1 0 -2.592025 -2.021761 -0.916707 8 1 0 -6.737521 -0.413496 0.845324 9 1 0 -4.866203 -2.027143 0.476646 10 6 0 -2.307404 -1.371596 -0.115973 11 6 0 -1.853042 1.388491 -0.302333 12 1 0 -4.055261 2.900092 0.143485 13 1 0 -6.335773 2.030430 0.680186 14 1 0 -1.931960 1.984694 -1.187327 15 8 0 -1.054687 -0.893411 -0.410940 16 1 0 -2.215507 -1.969985 0.766289 17 1 0 -1.555548 2.036332 0.495602 18 8 0 0.332610 0.911562 -0.776865 19 16 0 -0.825423 0.500969 -0.504943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665847 4.330400 3.135227 2.014941 2.710634 15 O 4.853373 3.733614 2.426677 2.811625 4.233162 16 H 4.001459 2.710610 2.015053 3.136646 4.331941 17 H 4.665893 4.330341 3.135210 2.014941 2.710712 18 O 6.288719 5.489749 4.067828 3.579912 4.770076 19 S 5.055174 4.231468 2.809645 2.427284 3.733954 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001653 4.069471 5.742508 5.241509 3.543083 15 O 5.056488 1.972912 5.839788 4.074409 1.372941 16 H 4.666893 1.725376 4.783044 2.667085 1.070000 17 H 4.001780 4.420070 5.742543 5.241433 3.543061 18 O 5.985268 4.144567 7.373875 6.102043 3.552361 19 S 4.853535 3.107185 6.132892 4.866494 2.419517 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.667850 4.783646 0.000000 15 O 2.419968 4.868418 6.134271 3.107390 0.000000 16 H 3.542978 5.243112 5.743459 4.420011 1.972912 17 H 1.070000 2.668076 4.783791 1.725283 3.107422 18 O 2.286858 4.904560 6.916806 2.539364 2.305737 19 S 1.372861 4.075304 5.840183 1.972691 1.416225 16 17 18 19 16 H 0.000000 17 H 4.069323 0.000000 18 O 4.144580 2.539571 0.000000 19 S 3.107085 1.972691 1.258400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.136384 0.370978 -0.000088 2 6 0 2.084941 1.253616 0.000118 3 6 0 0.744313 0.779451 0.000035 4 6 0 0.507257 -0.619474 0.000106 5 6 0 1.614820 -1.510872 0.000052 6 6 0 2.899367 -1.025072 -0.000152 7 1 0 -0.263769 2.295992 -0.862699 8 1 0 4.174304 0.735274 -0.000105 9 1 0 2.259512 2.340012 0.000122 10 6 0 -0.363597 1.670918 -0.000019 11 6 0 -0.833739 -1.092815 0.000139 12 1 0 1.420293 -2.593747 -0.000097 13 1 0 3.758544 -1.711885 -0.000211 14 1 0 -0.946749 -1.715757 -0.862457 15 8 0 -1.648061 1.186028 -0.000089 16 1 0 -0.263860 2.295984 0.862677 17 1 0 -0.946752 -1.715630 0.862826 18 8 0 -3.072647 -0.626975 -0.000204 19 16 0 -1.885271 -0.210190 0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7200521 0.7503032 0.5922199 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.926907491600 0.701046921713 -0.000166793769 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.939968001246 2.368991156954 0.000222539941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.406548610404 1.472948013955 0.000066207837 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 0.958576894475 -1.170636125770 0.000201138703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.051567859706 -2.855133980521 0.000097691027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.479010249731 -1.937105034887 -0.000287703513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.498450596609 4.338796379757 -1.630265224517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.888292242859 1.389467318121 -0.000198095235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.269859149295 4.421981585780 0.000230160812 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 -0.687099065536 3.157577732380 -0.000036297182 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 -1.575537849939 -2.065121035392 0.000262477096 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 2.683965672799 -4.901471205659 -0.000183828374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.102618385863 -3.234994254811 -0.000399036275 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 -1.789096763977 -3.242311262608 -1.629807435653 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 O15 Shell 15 SP 6 bf 39 - 42 -3.114384279779 2.241267427181 -0.000168319594 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 H16 Shell 16 S 6 bf 43 - 43 -0.498622287117 4.338781417513 1.630223349088 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 H17 Shell 17 S 6 bf 44 - 44 -1.789102673560 -3.242070901625 1.630505173954 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 O18 Shell 18 SP 6 bf 45 - 48 -5.806461655511 -1.184811114826 -0.000386073771 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S19 Shell 19 SPD 6 bf 49 - 57 -3.562646799835 -0.397202216618 0.000135907642 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3765481274 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) = 0.241317614333 A.U. after 23 cycles NFock= 22 Conv=0.51D-08 -V/T= 1.0068 ********************************************************************** 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 -- -1.28245 -1.17994 -1.11922 -1.07513 -1.01000 Alpha occ. eigenvalues -- -0.94287 -0.89196 -0.81419 -0.78763 -0.68616 Alpha occ. eigenvalues -- -0.66768 -0.66376 -0.62786 -0.58110 -0.57592 Alpha occ. eigenvalues -- -0.56041 -0.53312 -0.52979 -0.51824 -0.48909 Alpha occ. eigenvalues -- -0.47101 -0.46901 -0.45675 -0.44293 -0.41203 Alpha occ. eigenvalues -- -0.40267 -0.36468 -0.34137 -0.20543 Alpha virt. eigenvalues -- 0.00034 0.00199 0.04255 0.08501 0.09196 Alpha virt. eigenvalues -- 0.10791 0.13757 0.14896 0.16549 0.16762 Alpha virt. eigenvalues -- 0.16764 0.17058 0.17496 0.18207 0.18691 Alpha virt. eigenvalues -- 0.19803 0.20182 0.21123 0.21298 0.21601 Alpha virt. eigenvalues -- 0.21726 0.22104 0.23901 0.42680 0.43840 Alpha virt. eigenvalues -- 0.45771 0.46332 0.50003 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.28245 -1.17994 -1.11922 -1.07513 -1.01000 1 1 C 1S 0.00022 -0.04419 -0.20453 -0.35570 -0.14141 2 1PX -0.00384 0.02954 0.08158 0.10674 -0.01997 3 1PY -0.00114 0.00458 0.02825 0.02674 0.12018 4 1PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 5 2 C 1S 0.00600 -0.08443 -0.20702 -0.34454 0.17627 6 1PX -0.01103 0.04557 0.01547 -0.00768 -0.15558 7 1PY -0.00604 0.02588 0.08654 0.10138 0.05858 8 1PZ 0.00000 0.00000 0.00001 0.00002 0.00000 9 3 C 1S 0.07949 -0.24547 -0.21820 -0.22342 0.38538 10 1PX -0.05048 0.08172 -0.07701 -0.11688 -0.07065 11 1PY -0.03311 0.01876 0.09521 -0.03820 0.16354 12 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 13 4 C 1S 0.15387 -0.22930 -0.36026 0.02737 -0.03858 14 1PX -0.09643 0.04063 -0.02386 -0.20430 -0.06613 15 1PY 0.00265 -0.05476 0.02444 -0.08991 0.16822 16 1PZ 0.00000 0.00000 0.00001 0.00001 0.00000 17 5 C 1S 0.03093 -0.08569 -0.28397 -0.17105 -0.30462 18 1PX -0.03090 0.03019 0.02942 -0.11598 -0.07168 19 1PY 0.01117 -0.04125 -0.09266 -0.08267 -0.02381 20 1PZ 0.00000 0.00000 0.00001 0.00002 0.00002 21 6 C 1S 0.00164 -0.04625 -0.21889 -0.31251 -0.32439 22 1PX -0.00652 0.02744 0.08229 0.05476 0.06248 23 1PY 0.00120 -0.01310 -0.04451 -0.08752 0.00677 24 1PZ 0.00000 0.00000 -0.00002 -0.00002 -0.00002 25 7 H 1S 0.02080 -0.11045 0.02354 -0.06161 0.19779 26 8 H 1S -0.00108 -0.00843 -0.05490 -0.11134 -0.05301 27 9 H 1S 0.00082 -0.02709 -0.05489 -0.11153 0.09852 28 10 C 1S 0.08024 -0.31476 0.08022 -0.13188 0.41811 29 1PX -0.03402 0.08480 -0.16737 -0.01061 0.17739 30 1PY -0.06799 0.10729 -0.01734 0.01016 0.00420 31 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 32 11 C 1S 0.38536 -0.13802 -0.29807 0.36154 -0.03480 33 1PX -0.10591 -0.09825 -0.07772 -0.00068 -0.02034 34 1PY 0.09556 -0.07642 0.02032 -0.00197 0.01583 35 1PZ -0.00002 0.00000 0.00000 0.00001 0.00000 36 12 H 1S 0.01514 -0.02516 -0.09326 -0.02869 -0.12022 37 13 H 1S -0.00083 -0.00911 -0.05940 -0.09669 -0.12506 38 14 H 1S 0.15175 -0.03420 -0.13553 0.15471 -0.01981 39 15 O 1S 0.23562 -0.46236 0.51568 -0.19386 -0.25925 40 1PX 0.01861 -0.17779 0.03415 0.00191 0.13692 41 1PY -0.15880 0.04201 -0.06991 0.00150 0.13008 42 1PZ 0.00001 -0.00002 0.00001 0.00000 0.00000 43 16 H 1S 0.02080 -0.11045 0.02354 -0.06160 0.19779 44 17 H 1S 0.15174 -0.03420 -0.13553 0.15472 -0.01981 45 18 O 1S 0.39710 0.46521 0.09050 -0.29477 0.14514 46 1PX 0.24856 0.15082 0.01960 -0.05049 0.02463 47 1PY 0.05907 0.03063 0.06621 -0.07001 -0.02274 48 1PZ 0.00004 0.00003 0.00000 -0.00001 0.00001 49 19 S 1S 0.63607 0.04263 0.08729 0.00253 -0.06461 50 1PX -0.03696 -0.34877 -0.10894 0.25523 -0.05561 51 1PY -0.08959 -0.23025 0.25733 -0.13845 -0.14080 52 1PZ -0.00009 -0.00004 -0.00005 0.00006 0.00001 53 1D 0 -0.08071 -0.01533 -0.02362 0.01872 0.00640 54 1D+1 0.00003 0.00003 0.00000 -0.00002 0.00001 55 1D-1 0.00000 0.00002 -0.00001 0.00000 0.00001 56 1D+2 0.03534 0.06676 -0.02696 -0.01742 0.04685 57 1D-2 0.02757 0.02739 0.04168 -0.05619 0.01272 6 7 8 9 10 O O O O O Eigenvalues -- -0.94287 -0.89196 -0.81419 -0.78763 -0.68616 1 1 C 1S -0.40126 0.18545 0.15944 -0.25087 -0.19193 2 1PX 0.03916 0.10407 -0.02166 -0.14834 -0.23281 3 1PY -0.13425 -0.16539 0.21983 0.15920 -0.13800 4 1PZ -0.00002 -0.00002 0.00002 0.00002 0.00001 5 2 C 1S -0.36735 -0.17761 0.16310 0.31644 0.08149 6 1PX -0.15810 0.10409 0.21648 -0.09796 -0.20954 7 1PY 0.03912 0.02445 0.01898 0.16818 -0.13338 8 1PZ 0.00003 0.00000 -0.00001 0.00000 0.00001 9 3 C 1S 0.06822 -0.22176 -0.25161 -0.06137 0.11143 10 1PX -0.14705 -0.15435 0.06717 0.20166 0.25457 11 1PY -0.06768 0.18707 -0.02268 0.28434 -0.14210 12 1PZ 0.00000 -0.00002 -0.00001 0.00000 0.00003 13 4 C 1S 0.25580 -0.30767 0.14105 -0.27706 -0.07620 14 1PX 0.13079 -0.09183 -0.00984 0.10378 0.07140 15 1PY -0.06413 -0.08540 -0.26091 -0.19138 0.19302 16 1PZ -0.00001 0.00000 0.00001 0.00000 0.00003 17 5 C 1S 0.40667 0.00162 0.07402 0.30801 -0.15789 18 1PX -0.03335 0.21762 -0.25516 0.09242 0.18045 19 1PY 0.01368 -0.07263 -0.02057 -0.16833 0.16281 20 1PZ -0.00002 -0.00002 0.00002 -0.00003 0.00001 21 6 C 1S 0.07919 0.37053 -0.27241 -0.03983 0.11068 22 1PX -0.15335 0.08776 -0.03533 -0.20124 -0.05818 23 1PY -0.18694 0.00431 0.08258 -0.24184 -0.00549 24 1PZ 0.00001 0.00000 0.00000 0.00001 0.00001 25 7 H 1S 0.08440 0.18119 0.05131 0.04760 -0.11070 26 8 H 1S -0.18402 0.10771 0.10077 -0.16273 -0.25547 27 9 H 1S -0.15723 -0.05392 0.10474 0.22964 -0.06566 28 10 C 1S 0.19209 0.34581 0.05980 0.01038 -0.15394 29 1PX -0.01521 -0.08245 -0.26472 0.06319 -0.26770 30 1PY 0.00214 0.10358 0.11231 0.10352 -0.05605 31 1PZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 32 11 C 1S -0.12576 0.12337 0.11455 0.03640 0.09310 33 1PX 0.15328 -0.15330 0.18516 -0.19966 -0.18333 34 1PY -0.02914 -0.06604 -0.19243 -0.10341 -0.13397 35 1PZ -0.00001 0.00001 0.00001 0.00000 0.00008 36 12 H 1S 0.17856 0.02147 0.07197 0.22661 -0.19230 37 13 H 1S 0.03362 0.20220 -0.16623 -0.02169 0.02423 38 14 H 1S -0.04799 0.08121 0.10861 0.06377 0.10045 39 15 O 1S 0.00387 -0.08177 0.21398 0.03416 0.21649 40 1PX 0.08367 0.22605 0.13492 -0.08038 0.13894 41 1PY 0.11774 0.20531 0.30768 -0.05887 0.30511 42 1PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 43 16 H 1S 0.08439 0.18118 0.05130 0.04760 -0.11069 44 17 H 1S -0.04800 0.08121 0.10860 0.06376 0.10052 45 18 O 1S 0.23616 -0.01102 0.22676 -0.16895 0.07637 46 1PX -0.00454 0.02157 -0.05847 0.04626 -0.01401 47 1PY 0.01887 -0.07951 -0.04909 -0.01023 -0.17421 48 1PZ 0.00000 0.00001 -0.00001 0.00001 0.00005 49 19 S 1S -0.12702 -0.01885 -0.22908 0.11151 -0.13487 50 1PX -0.15887 0.07226 -0.11109 0.04941 0.03000 51 1PY 0.00725 -0.20146 -0.08315 -0.01342 -0.22581 52 1PZ -0.00002 0.00003 0.00000 0.00001 0.00009 53 1D 0 -0.00134 0.01014 0.00169 0.00335 0.00237 54 1D+1 0.00001 0.00000 0.00001 -0.00001 0.00000 55 1D-1 0.00001 0.00001 0.00001 -0.00001 0.00000 56 1D+2 0.03824 0.01769 0.02725 -0.04464 -0.00604 57 1D-2 0.03706 -0.00929 0.01991 -0.02437 -0.00035 11 12 13 14 15 O O O O O Eigenvalues -- -0.66768 -0.66376 -0.62786 -0.58110 -0.57592 1 1 C 1S 0.00000 -0.08597 0.06143 -0.14052 0.00004 2 1PX 0.00006 0.11139 -0.05626 -0.27291 0.00012 3 1PY -0.00002 -0.12538 -0.24415 -0.05176 -0.00001 4 1PZ 0.02830 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1PY 0.78270 52 1PZ 0.00000 0.71306 53 1D 0 0.00000 0.00000 0.16271 54 1D+1 0.00000 0.00000 0.00000 0.05665 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.04289 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.13394 57 1D-2 0.00000 0.14902 Gross orbital populations: 1 1 1 C 1S 1.10523 2 1PX 1.05480 3 1PY 0.98349 4 1PZ 1.00010 5 2 C 1S 1.10637 6 1PX 0.97214 7 1PY 1.06840 8 1PZ 1.01571 9 3 C 1S 1.09807 10 1PX 0.97886 11 1PY 0.98137 12 1PZ 0.99029 13 4 C 1S 1.06277 14 1PX 0.88627 15 1PY 0.95542 16 1PZ 1.01137 17 5 C 1S 1.10959 18 1PX 0.98696 19 1PY 1.06774 20 1PZ 1.03289 21 6 C 1S 1.10419 22 1PX 1.02494 23 1PY 1.00840 24 1PZ 0.99895 25 7 H 1S 0.85485 26 8 H 1S 0.85041 27 9 H 1S 0.84664 28 10 C 1S 1.05815 29 1PX 0.93198 30 1PY 1.04597 31 1PZ 1.14792 32 11 C 1S 1.09163 33 1PX 1.20665 34 1PY 1.32088 35 1PZ 1.22072 36 12 H 1S 0.84842 37 13 H 1S 0.85170 38 14 H 1S 0.74625 39 15 O 1S 1.82861 40 1PX 1.38397 41 1PY 1.52968 42 1PZ 1.73457 43 16 H 1S 0.85485 44 17 H 1S 0.74623 45 18 O 1S 1.77578 46 1PX 1.64003 47 1PY 1.72197 48 1PZ 1.53278 49 19 S 1S 1.82243 50 1PX 0.76166 51 1PY 0.78270 52 1PZ 0.71306 53 1D 0 0.16271 54 1D+1 0.05665 55 1D-1 0.04289 56 1D+2 0.13394 57 1D-2 0.14902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143618 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162613 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048593 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.915831 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.197179 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136480 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854852 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846638 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.184021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.839878 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848415 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851700 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.746245 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.476831 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854847 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.746234 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.670559 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.625062 Mulliken charges: 1 1 C -0.143618 2 C -0.162613 3 C -0.048593 4 C 0.084169 5 C -0.197179 6 C -0.136480 7 H 0.145148 8 H 0.149595 9 H 0.153362 10 C -0.184021 11 C -0.839878 12 H 0.151585 13 H 0.148300 14 H 0.253755 15 O -0.476831 16 H 0.145153 17 H 0.253766 18 O -0.670559 19 S 1.374938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005976 2 C -0.009251 3 C -0.048593 4 C 0.084169 5 C -0.045594 6 C 0.011821 10 C 0.106281 11 C -0.332357 15 O -0.476831 18 O -0.670559 19 S 1.374938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4439 Y= -1.1403 Z= 0.0004 Tot= 4.5879 N-N= 3.503765481274D+02 E-N=-6.267334393398D+02 KE=-3.533224542870D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.282450 -1.115587 2 O -1.179941 -1.047023 3 O -1.119222 -1.052901 4 O -1.075127 -1.040267 5 O -1.010002 -0.991718 6 O -0.942867 -0.926390 7 O -0.891956 -0.862836 8 O -0.814195 -0.746312 9 O -0.787628 -0.768063 10 O -0.686157 -0.627659 11 O -0.667679 -0.595337 12 O -0.663765 -0.609189 13 O -0.627865 -0.582867 14 O -0.581100 -0.581653 15 O -0.575919 -0.561507 16 O -0.560406 -0.513995 17 O -0.533119 -0.492781 18 O -0.529786 -0.484560 19 O -0.518241 -0.440155 20 O -0.489092 -0.427611 21 O -0.471006 -0.387332 22 O -0.469010 -0.432057 23 O -0.456748 -0.386479 24 O -0.442931 -0.375140 25 O -0.412030 -0.340102 26 O -0.402670 -0.314795 27 O -0.364679 -0.392799 28 O -0.341367 -0.380783 29 O -0.205428 -0.188226 30 V 0.000344 -0.287387 31 V 0.001988 -0.285419 32 V 0.042553 -0.120283 33 V 0.085008 -0.244918 34 V 0.091965 -0.120551 35 V 0.107906 -0.179487 36 V 0.137566 -0.199893 37 V 0.148957 -0.135418 38 V 0.165493 -0.179825 39 V 0.167624 -0.175936 40 V 0.167641 -0.259430 41 V 0.170583 -0.188696 42 V 0.174961 -0.196566 43 V 0.182067 -0.148620 44 V 0.186907 -0.159489 45 V 0.198029 -0.240867 46 V 0.201822 -0.250620 47 V 0.211229 -0.248225 48 V 0.212977 -0.233241 49 V 0.216012 -0.224387 50 V 0.217257 -0.203798 51 V 0.221043 -0.198622 52 V 0.239014 -0.229816 53 V 0.426796 -0.070826 54 V 0.438402 -0.119091 55 V 0.457714 -0.107938 56 V 0.463324 -0.067797 57 V 0.500029 -0.018485 Total kinetic energy from orbitals=-3.533224542870D+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 -0.013605205 0.012308178 0.002675125 2 6 0.015807708 -0.009989438 -0.003252332 3 6 -0.052400513 0.063386342 0.009789649 4 6 -0.091529173 -0.029603268 0.021375731 5 6 0.016532159 0.005088155 -0.003877003 6 6 -0.016442850 -0.006450597 0.003891440 7 1 -0.002510292 -0.022544480 -0.021464060 8 1 0.004796891 0.001695548 -0.001127785 9 1 0.000325776 0.005190724 -0.000227750 10 6 -0.031478316 -0.091922394 0.009858364 11 6 -0.281144684 0.247793595 0.055264719 12 1 -0.001815743 -0.005351663 0.000580870 13 1 0.004039693 -0.003315363 -0.000806193 14 1 -0.009462927 0.041738326 -0.035697133 15 8 -0.015308929 -0.114315356 0.006925998 16 1 0.007164192 -0.021214168 0.021769234 17 1 0.006091316 0.043865397 0.033825729 18 8 0.227931867 0.094208633 -0.053944919 19 16 0.233009032 -0.210568172 -0.045559685 ------------------------------------------------------------------- Cartesian Forces: Max 0.281144684 RMS 0.079142833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.458240969 RMS 0.060151486 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01805 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02288 0.02381 Eigenvalues --- 0.04481 0.05351 0.05802 0.06343 0.08099 Eigenvalues --- 0.08325 0.12397 0.12793 0.12929 0.13352 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23258 0.23975 0.24556 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38144 Eigenvalues --- 0.39821 0.40354 0.41523 0.42256 0.42748 Eigenvalues --- 0.48483 0.49227 0.49801 1.07491 1.34379 Eigenvalues --- 2.76427 RFO step: Lambda=-2.56888672D-01 EMin= 1.80450445D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.04731389 RMS(Int)= 0.00063270 Iteration 2 RMS(Cart)= 0.00064673 RMS(Int)= 0.00023815 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00023815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01043 0.00000 0.00906 0.00910 2.60332 R2 2.67590 -0.01272 0.00000 -0.00914 -0.00904 2.66686 R3 2.07869 -0.00521 0.00000 -0.00555 -0.00555 2.07314 R4 2.68721 -0.00298 0.00000 -0.00490 -0.00496 2.68225 R5 2.07933 -0.00518 0.00000 -0.00552 -0.00552 2.07381 R6 2.68127 0.03103 0.00000 0.01063 0.01001 2.69128 R7 2.68725 0.10352 0.00000 0.07666 0.07624 2.76349 R8 2.68666 -0.00291 0.00000 -0.00311 -0.00314 2.68352 R9 2.68735 0.09517 0.00000 0.09322 0.09311 2.78046 R10 2.59524 0.00797 0.00000 0.00855 0.00861 2.60384 R11 2.07909 -0.00561 0.00000 -0.00597 -0.00597 2.07312 R12 2.07861 -0.00529 0.00000 -0.00563 -0.00563 2.07298 R13 2.02201 0.03043 0.00000 0.03056 0.03056 2.05256 R14 2.59448 0.09539 0.00000 0.07550 0.07562 2.67010 R15 2.02201 0.03043 0.00000 0.03056 0.03056 2.05256 R16 2.02201 0.05348 0.00000 0.05370 0.05370 2.07571 R17 2.02201 0.05348 0.00000 0.05370 0.05370 2.07571 R18 2.59433 0.45824 0.00000 0.18220 0.18262 2.77695 R19 2.67628 0.17214 0.00000 0.08621 0.08672 2.76300 R20 2.37803 0.25215 0.00000 0.05273 0.05273 2.43076 A1 2.10096 -0.00016 0.00000 -0.00212 -0.00214 2.09883 A2 2.10570 0.00007 0.00000 0.00105 0.00106 2.10676 A3 2.07652 0.00008 0.00000 0.00107 0.00108 2.07760 A4 2.10330 0.01101 0.00000 0.00596 0.00579 2.10908 A5 2.10981 -0.00601 0.00000 -0.00375 -0.00366 2.10615 A6 2.07008 -0.00500 0.00000 -0.00221 -0.00213 2.06795 A7 2.07862 -0.01354 0.00000 -0.00355 -0.00333 2.07529 A8 2.12407 -0.04123 0.00000 -0.01952 -0.01881 2.10526 A9 2.08050 0.05477 0.00000 0.02308 0.02214 2.10263 A10 2.08061 -0.00217 0.00000 -0.00365 -0.00356 2.07705 A11 2.07798 0.02832 0.00000 0.02220 0.02157 2.09955 A12 2.12459 -0.02615 0.00000 -0.01855 -0.01801 2.10658 A13 2.10235 0.00705 0.00000 0.00569 0.00555 2.10790 A14 2.07073 -0.00260 0.00000 -0.00143 -0.00137 2.06936 A15 2.11010 -0.00446 0.00000 -0.00425 -0.00418 2.10592 A16 2.10053 -0.00220 0.00000 -0.00232 -0.00231 2.09822 A17 2.07699 0.00111 0.00000 0.00117 0.00117 2.07816 A18 2.10566 0.00109 0.00000 0.00115 0.00114 2.10681 A19 1.86875 0.00483 0.00000 0.01860 0.01864 1.88739 A20 2.10307 0.00439 0.00000 -0.03450 -0.03489 2.06817 A21 1.86875 0.00483 0.00000 0.01860 0.01864 1.88739 A22 1.86875 -0.00555 0.00000 0.00303 0.00328 1.87203 A23 1.87557 -0.00390 0.00000 -0.00738 -0.00761 1.86796 A24 1.86875 -0.00556 0.00000 0.00303 0.00328 1.87203 A25 1.86853 0.00330 0.00000 -0.00775 -0.00784 1.86069 A26 1.86853 0.00330 0.00000 -0.00774 -0.00783 1.86070 A27 2.10398 -0.02978 0.00000 -0.00324 -0.00298 2.10100 A28 1.87543 -0.01124 0.00000 -0.01638 -0.01654 1.85889 A29 1.86853 0.01741 0.00000 0.01634 0.01626 1.88479 A30 1.86853 0.01740 0.00000 0.01633 0.01624 1.88477 A31 2.10005 0.03843 0.00000 0.06659 0.06738 2.16743 A32 2.10080 -0.09612 0.00000 -0.07412 -0.07321 2.02758 A33 2.10573 0.03304 0.00000 0.01833 0.01788 2.12361 A34 2.07666 0.06308 0.00000 0.05579 0.05533 2.13200 D1 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14155 D3 3.14151 0.00000 0.00000 0.00001 0.00001 3.14151 D4 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D7 3.14144 0.00000 0.00000 0.00001 0.00001 3.14144 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00030 -0.00001 0.00000 -0.00002 -0.00002 0.00028 D10 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14138 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 D13 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 1.00361 0.00008 0.00000 0.00471 0.00491 1.00852 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -1.00359 -0.00009 0.00000 -0.00472 -0.00491 -1.00851 D20 -2.13806 0.00009 0.00000 0.00472 0.00492 -2.13315 D21 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00007 D22 2.13792 -0.00008 0.00000 -0.00471 -0.00491 2.13301 D23 -0.00007 0.00001 0.00000 0.00001 0.00001 -0.00006 D24 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D25 3.14145 0.00001 0.00000 0.00001 0.00001 3.14146 D26 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D27 2.13820 0.00488 0.00000 0.01316 0.01313 2.15134 D28 -2.13815 -0.00488 0.00000 -0.01316 -0.01314 -2.15129 D29 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 D30 -1.00331 0.00488 0.00000 0.01316 0.01313 -0.99018 D31 1.00352 -0.00488 0.00000 -0.01316 -0.01314 0.99038 D32 -3.14149 -0.00001 0.00000 -0.00001 -0.00001 -3.14150 D33 0.00018 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 D36 -0.00027 0.00001 0.00000 0.00002 0.00002 -0.00026 D37 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D38 2.13814 0.00492 0.00000 0.00279 0.00280 2.14094 D39 -2.13784 -0.00492 0.00000 -0.00279 -0.00280 -2.14064 D40 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D41 3.14131 -0.00001 0.00000 -0.00001 -0.00001 3.14130 D42 -2.13813 0.00191 0.00000 -0.00156 -0.00155 -2.13968 D43 1.00313 0.00190 0.00000 -0.00158 -0.00157 1.00157 D44 2.13823 -0.00190 0.00000 0.00157 0.00156 2.13978 D45 -1.00370 -0.00191 0.00000 0.00155 0.00154 -1.00216 D46 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D47 -3.14140 0.00001 0.00000 0.00002 0.00002 -3.14138 Item Value Threshold Converged? Maximum Force 0.458241 0.000450 NO RMS Force 0.060151 0.000300 NO Maximum Displacement 0.245210 0.001800 NO RMS Displacement 0.047161 0.001200 NO Predicted change in Energy=-1.225614D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.751342 -0.050151 0.613595 2 6 0 -4.718829 -0.939183 0.410207 3 6 0 -3.411734 -0.478572 0.103611 4 6 0 -3.180515 0.923499 0.008841 5 6 0 -4.263869 1.816116 0.223633 6 6 0 -5.522267 1.339195 0.519561 7 1 0 -2.602727 -2.090656 -0.923049 8 1 0 -6.760800 -0.408574 0.850383 9 1 0 -4.889234 -2.020930 0.481599 10 6 0 -2.319253 -1.426569 -0.111632 11 6 0 -1.837467 1.434588 -0.307234 12 1 0 -4.077694 2.894649 0.148672 13 1 0 -6.358416 2.029664 0.685281 14 1 0 -1.942203 2.058384 -1.205250 15 8 0 -1.035896 -0.918825 -0.414354 16 1 0 -2.221591 -2.038250 0.780598 17 1 0 -1.558145 2.111075 0.511831 18 8 0 0.462370 0.923950 -0.806275 19 16 0 -0.721434 0.504522 -0.528300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377616 0.000000 3 C 2.432569 1.419387 0.000000 4 C 2.814760 2.448896 1.424165 0.000000 5 C 2.418181 2.798834 2.450741 1.420055 0.000000 6 C 1.411241 2.418363 2.816317 2.432579 1.377894 7 H 4.054468 2.753425 2.075413 3.207396 4.397401 8 H 1.097061 2.155214 3.432027 3.911656 3.402459 9 H 2.155138 1.097411 2.169044 3.436988 3.896223 10 C 3.768251 2.503563 1.462376 2.505815 3.795912 11 C 4.286116 3.801547 2.511432 1.471358 2.512929 12 H 3.418933 3.895860 3.438626 2.170234 1.097048 13 H 2.167789 3.402641 3.913122 3.432233 2.155423 14 H 4.718437 4.393718 3.210729 2.072533 2.736884 15 O 4.903744 3.774164 2.471178 2.858784 4.278638 16 H 4.054573 2.753422 2.075415 3.207351 4.397414 17 H 4.718490 4.393669 3.210717 2.072539 2.736970 18 O 6.447877 5.638787 4.219436 3.732965 4.918741 19 S 5.187635 4.352499 2.933173 2.551694 3.851562 6 7 8 9 10 6 C 0.000000 7 H 4.729558 0.000000 8 H 2.167511 4.823281 0.000000 9 H 3.419446 2.684402 2.497690 0.000000 10 C 4.278687 1.086170 4.657159 2.703700 0.000000 11 C 3.777624 3.659534 5.382986 4.677194 2.908023 12 H 2.154945 5.308237 4.313090 4.993231 4.672558 13 H 1.096975 5.802496 2.476727 4.313618 5.375450 14 H 4.038448 4.210755 5.790543 5.307660 3.671929 15 O 5.108657 2.021612 5.885104 4.106773 1.412958 16 H 4.729666 1.746546 4.823394 2.684403 1.086170 17 H 4.038579 4.561202 5.790584 5.307592 3.671909 18 O 6.143790 4.300733 7.529563 6.242644 3.707411 19 S 4.984245 3.229557 6.261666 4.976783 2.540817 11 12 13 14 15 11 C 0.000000 12 H 2.712609 0.000000 13 H 4.666710 2.497567 0.000000 14 H 1.098419 2.663224 4.803942 0.000000 15 O 2.488482 4.910409 6.183203 3.211025 0.000000 16 H 3.659444 5.308290 5.802614 4.561146 2.021607 17 H 1.098418 2.663456 4.804093 1.760296 3.211052 18 O 2.408120 5.040611 7.068979 2.688512 2.407119 19 S 1.469497 4.175581 5.964428 2.088786 1.462117 16 17 18 19 16 H 0.000000 17 H 4.210616 0.000000 18 O 4.300749 2.688708 0.000000 19 S 3.229454 2.088772 1.286305 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.187451 0.351146 -0.000086 2 6 0 2.135086 1.240165 0.000111 3 6 0 0.792770 0.778810 0.000034 4 6 0 0.546999 -0.623988 0.000102 5 6 0 1.651470 -1.516569 0.000045 6 6 0 2.943928 -1.038925 -0.000148 7 1 0 -0.221452 2.365002 -0.873286 8 1 0 4.224111 0.710143 -0.000100 9 1 0 2.316534 2.322472 0.000117 10 6 0 -0.320729 1.726790 -0.000020 11 6 0 -0.832452 -1.135855 0.000137 12 1 0 1.453851 -2.595671 -0.000097 13 1 0 3.796362 -1.729367 -0.000205 14 1 0 -0.925992 -1.786388 -0.879967 15 8 0 -1.639014 1.218290 -0.000083 16 1 0 -0.221542 2.364998 0.873260 17 1 0 -0.926003 -1.786264 0.880330 18 8 0 -3.185965 -0.625935 -0.000214 19 16 0 -1.970198 -0.205825 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6374489 0.7138994 0.5657231 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 345.6655058041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.000000 0.003089 Ang= -0.35 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) = 0.111947001158 A.U. after 18 cycles NFock= 17 Conv=0.93D-08 -V/T= 1.0032 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 -0.010311513 0.009495378 0.002024862 2 6 0.016199450 -0.007864718 -0.003404251 3 6 -0.020188051 0.044532013 0.003162836 4 6 -0.039727533 -0.023810929 0.009611739 5 6 0.017705146 0.002677971 -0.004063663 6 6 -0.012252965 -0.005377437 0.002920867 7 1 0.000874546 -0.011039537 -0.012399349 8 1 0.003722995 0.000839937 -0.000861178 9 1 -0.000092290 0.003743424 -0.000090130 10 6 -0.018543568 -0.048617191 0.005633490 11 6 -0.202415553 0.157405640 0.040425645 12 1 -0.001579172 -0.003795944 0.000479337 13 1 0.003237709 -0.002082367 -0.000664618 14 1 -0.005916703 0.022742544 -0.015473702 15 8 -0.042053333 -0.079603963 0.011847213 16 1 0.006216612 -0.010304983 0.011469738 17 1 0.000938631 0.023678547 0.015164279 18 8 0.163616836 0.074791992 -0.038952510 19 16 0.140568757 -0.147410375 -0.026830603 ------------------------------------------------------------------- Cartesian Forces: Max 0.202415553 RMS 0.053369899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.291200231 RMS 0.038541723 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.29D-01 DEPred=-1.23D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0390D-01 Trust test= 1.06D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08298221 RMS(Int)= 0.01604429 Iteration 2 RMS(Cart)= 0.02123389 RMS(Int)= 0.00135910 Iteration 3 RMS(Cart)= 0.00018416 RMS(Int)= 0.00135297 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00135297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60332 0.00759 0.01820 0.00000 0.01844 2.62175 R2 2.66686 -0.00930 -0.01809 0.00000 -0.01751 2.64935 R3 2.07314 -0.00389 -0.01109 0.00000 -0.01109 2.06205 R4 2.68225 -0.00629 -0.00992 0.00000 -0.01025 2.67201 R5 2.07381 -0.00368 -0.01104 0.00000 -0.01104 2.06277 R6 2.69128 0.00699 0.02002 0.00000 0.01662 2.70790 R7 2.76349 0.04772 0.15247 0.00000 0.15021 2.91370 R8 2.68352 -0.00701 -0.00629 0.00000 -0.00651 2.67700 R9 2.78046 0.03372 0.18623 0.00000 0.18545 2.96591 R10 2.60384 0.00612 0.01721 0.00000 0.01756 2.62140 R11 2.07312 -0.00403 -0.01195 0.00000 -0.01195 2.06117 R12 2.07298 -0.00388 -0.01125 0.00000 -0.01125 2.06173 R13 2.05256 0.01578 0.06111 0.00000 0.06111 2.11368 R14 2.67010 0.03724 0.15124 0.00000 0.15204 2.82214 R15 2.05256 0.01578 0.06111 0.00000 0.06111 2.11368 R16 2.07571 0.02613 0.10741 0.00000 0.10741 2.18312 R17 2.07571 0.02613 0.10740 0.00000 0.10740 2.18311 R18 2.77695 0.29120 0.36523 0.00000 0.36731 3.14425 R19 2.76300 0.11417 0.17345 0.00000 0.17609 2.93910 R20 2.43076 0.18338 0.10547 0.00000 0.10547 2.53623 A1 2.09883 -0.00175 -0.00427 0.00000 -0.00434 2.09449 A2 2.10676 0.00041 0.00212 0.00000 0.00215 2.10891 A3 2.07760 0.00135 0.00215 0.00000 0.00218 2.07978 A4 2.10908 0.00632 0.01158 0.00000 0.01058 2.11966 A5 2.10615 -0.00388 -0.00732 0.00000 -0.00683 2.09932 A6 2.06795 -0.00244 -0.00425 0.00000 -0.00376 2.06420 A7 2.07529 -0.00648 -0.00665 0.00000 -0.00542 2.06987 A8 2.10526 -0.02911 -0.03762 0.00000 -0.03362 2.07165 A9 2.10263 0.03559 0.04427 0.00000 0.03903 2.14167 A10 2.07705 0.00089 -0.00713 0.00000 -0.00657 2.07047 A11 2.09955 0.01982 0.04314 0.00000 0.03943 2.13898 A12 2.10658 -0.02071 -0.03601 0.00000 -0.03285 2.07373 A13 2.10790 0.00379 0.01111 0.00000 0.01033 2.11823 A14 2.06936 -0.00093 -0.00274 0.00000 -0.00235 2.06702 A15 2.10592 -0.00286 -0.00837 0.00000 -0.00798 2.09794 A16 2.09822 -0.00277 -0.00463 0.00000 -0.00458 2.09364 A17 2.07816 0.00186 0.00234 0.00000 0.00231 2.08047 A18 2.10681 0.00090 0.00229 0.00000 0.00227 2.10908 A19 1.88739 0.00430 0.03728 0.00000 0.03742 1.92481 A20 2.06817 0.00142 -0.06979 0.00000 -0.07187 1.99630 A21 1.88739 0.00431 0.03729 0.00000 0.03743 1.92482 A22 1.87203 -0.00452 0.00657 0.00000 0.00808 1.88012 A23 1.86796 -0.00139 -0.01523 0.00000 -0.01662 1.85134 A24 1.87203 -0.00452 0.00655 0.00000 0.00807 1.88009 A25 1.86069 0.00246 -0.01568 0.00000 -0.01615 1.84454 A26 1.86070 0.00247 -0.01566 0.00000 -0.01613 1.84457 A27 2.10100 -0.01944 -0.00596 0.00000 -0.00474 2.09626 A28 1.85889 -0.00791 -0.03308 0.00000 -0.03400 1.82489 A29 1.88479 0.01133 0.03251 0.00000 0.03208 1.91687 A30 1.88477 0.01132 0.03248 0.00000 0.03205 1.91682 A31 2.16743 0.02654 0.13477 0.00000 0.13910 2.30653 A32 2.02758 -0.06393 -0.14643 0.00000 -0.14096 1.88663 A33 2.12361 0.01267 0.03576 0.00000 0.03303 2.15663 A34 2.13200 0.05125 0.11067 0.00000 0.10793 2.23993 D1 -0.00018 0.00000 0.00002 0.00000 0.00002 -0.00016 D2 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D3 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D4 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00013 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D6 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D7 3.14144 0.00000 0.00002 0.00000 0.00002 3.14146 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00028 -0.00001 -0.00003 0.00000 -0.00003 0.00025 D10 -3.14138 0.00000 -0.00002 0.00000 -0.00002 -3.14140 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D13 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D14 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D15 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 1.00852 0.00142 0.00982 0.00000 0.01099 1.01951 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -1.00851 -0.00142 -0.00983 0.00000 -0.01099 -1.01950 D20 -2.13315 0.00142 0.00983 0.00000 0.01100 -2.12215 D21 -0.00007 0.00000 0.00002 0.00000 0.00002 -0.00005 D22 2.13301 -0.00142 -0.00981 0.00000 -0.01098 2.12203 D23 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D24 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14141 D25 3.14146 0.00001 0.00002 0.00000 0.00002 3.14148 D26 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00011 D27 2.15134 0.00338 0.02627 0.00000 0.02607 2.17741 D28 -2.15129 -0.00338 -0.02627 0.00000 -0.02607 -2.17736 D29 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D30 -0.99018 0.00338 0.02627 0.00000 0.02607 -0.96411 D31 0.99038 -0.00339 -0.02627 0.00000 -0.02608 0.96430 D32 -3.14150 -0.00001 -0.00002 0.00000 -0.00002 -3.14152 D33 0.00017 -0.00001 -0.00003 0.00000 -0.00003 0.00014 D34 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D35 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 D36 -0.00026 0.00001 0.00003 0.00000 0.00003 -0.00023 D37 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D38 2.14094 0.00300 0.00561 0.00000 0.00567 2.14662 D39 -2.14064 -0.00299 -0.00560 0.00000 -0.00566 -2.14631 D40 0.00005 0.00000 0.00001 0.00000 0.00001 0.00007 D41 3.14130 -0.00001 -0.00003 0.00000 -0.00002 3.14127 D42 -2.13968 0.00114 -0.00309 0.00000 -0.00301 -2.14268 D43 1.00157 0.00112 -0.00313 0.00000 -0.00304 0.99852 D44 2.13978 -0.00113 0.00311 0.00000 0.00302 2.14281 D45 -1.00216 -0.00114 0.00308 0.00000 0.00299 -0.99917 D46 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D47 -3.14138 0.00002 0.00004 0.00000 0.00005 -3.14134 Item Value Threshold Converged? Maximum Force 0.291200 0.000450 NO RMS Force 0.038542 0.000300 NO Maximum Displacement 0.494225 0.001800 NO RMS Displacement 0.093151 0.001200 NO Predicted change in Energy=-7.219238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.803052 -0.041667 0.624904 2 6 0 -4.760985 -0.934244 0.419468 3 6 0 -3.455276 -0.486082 0.113579 4 6 0 -3.219091 0.924006 0.017446 5 6 0 -4.303264 1.810037 0.232620 6 6 0 -5.573133 1.338133 0.530980 7 1 0 -2.622243 -2.226680 -0.935464 8 1 0 -6.806952 -0.398629 0.860407 9 1 0 -4.934930 -2.009458 0.491455 10 6 0 -2.344674 -1.533531 -0.102658 11 6 0 -1.807410 1.523023 -0.316678 12 1 0 -4.119898 2.882681 0.158484 13 1 0 -6.402039 2.028283 0.695095 14 1 0 -1.965966 2.200616 -1.238821 15 8 0 -1.004990 -0.954964 -0.420138 16 1 0 -2.232189 -2.173059 0.808064 17 1 0 -1.567203 2.255334 0.543923 18 8 0 0.723902 0.948307 -0.865528 19 16 0 -0.511653 0.511825 -0.575422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387372 0.000000 3 C 2.443566 1.413964 0.000000 4 C 2.824603 2.447887 1.432959 0.000000 5 C 2.414966 2.788458 2.450595 1.416609 0.000000 6 C 1.401975 2.415722 2.826182 2.444735 1.387184 7 H 4.162521 2.842614 2.196387 3.345309 4.526074 8 H 1.091191 2.160392 3.434987 3.915698 3.397172 9 H 2.154912 1.091570 2.157045 3.431326 3.880019 10 C 3.836063 2.543682 1.541864 2.611230 3.889465 11 C 4.393175 3.911992 2.633835 1.569492 2.571652 12 H 3.406225 3.879178 3.433992 2.160498 1.090726 13 H 2.156016 3.397880 3.917091 3.436537 2.160178 14 H 4.819184 4.515463 3.356393 2.185924 2.789382 15 O 4.994760 3.848749 2.551196 2.936708 4.353153 16 H 4.162624 2.842619 2.196393 3.345275 4.526096 17 H 4.819252 4.515434 3.356393 2.185943 2.789486 18 O 6.767760 5.939630 4.525666 4.040722 5.217366 19 S 5.453993 4.597580 3.183623 2.802072 4.088349 6 7 8 9 10 6 C 0.000000 7 H 4.854493 0.000000 8 H 2.155730 4.907007 0.000000 9 H 3.408112 2.726134 2.497071 0.000000 10 C 4.367024 1.118510 4.703979 2.699797 0.000000 11 C 3.864373 3.886789 5.483949 4.786741 3.110785 12 H 2.153201 5.435556 4.298831 4.970732 4.766817 13 H 1.091020 5.920329 2.466005 4.300840 5.457576 14 H 4.109468 4.485942 5.882005 5.434458 3.921497 15 O 5.199120 2.120926 5.967585 4.169818 1.493414 16 H 4.854601 1.787430 4.907117 2.726136 1.118510 17 H 4.109611 4.836336 5.882062 5.434408 3.921482 18 O 6.461800 4.613255 7.842631 6.527799 4.019658 19 S 5.246474 3.476152 6.520838 5.201968 2.786926 11 12 13 14 15 11 C 0.000000 12 H 2.724344 0.000000 13 H 4.731763 2.495218 0.000000 14 H 1.155257 2.656520 4.842362 0.000000 15 O 2.606723 4.976442 6.266709 3.398735 0.000000 16 H 3.886709 5.435615 5.920446 4.836284 2.120908 17 H 1.155254 2.656762 4.842525 1.827616 3.398751 18 O 2.653126 5.315337 7.374343 2.990487 2.609575 19 S 1.663868 4.379385 6.213735 2.325325 1.555303 16 17 18 19 16 H 0.000000 17 H 4.485826 0.000000 18 O 4.613276 2.990658 0.000000 19 S 3.476044 2.325283 1.342116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288724 0.310715 -0.000079 2 6 0 2.235106 1.213315 0.000097 3 6 0 0.890091 0.777160 0.000030 4 6 0 0.625803 -0.631216 0.000093 5 6 0 1.722695 -1.527658 0.000032 6 6 0 3.031307 -1.067425 -0.000138 7 1 0 -0.136197 2.501119 -0.893736 8 1 0 4.323026 0.658447 -0.000088 9 1 0 2.430342 2.287284 0.000108 10 6 0 -0.231355 1.835320 -0.000023 11 6 0 -0.830159 -1.217288 0.000130 12 1 0 1.517820 -2.598971 -0.000097 13 1 0 3.869735 -1.765539 -0.000190 14 1 0 -0.883112 -1.922161 -0.913637 15 8 0 -1.613240 1.269032 -0.000071 16 1 0 -0.136289 2.501125 0.893695 17 1 0 -0.883142 -1.922046 0.913980 18 8 0 -3.414900 -0.618798 -0.000232 19 16 0 -2.141896 -0.193667 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4917285 0.6478537 0.5176375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0814041125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000001 0.000000 0.006072 Ang= -0.70 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) = 0.700512405490E-02 A.U. after 19 cycles NFock= 18 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 -0.003890618 0.003837546 0.000762396 2 6 0.016126548 -0.004054152 -0.003502714 3 6 0.021188513 0.013759907 -0.005148319 4 6 0.025290385 -0.012775846 -0.005268921 5 6 0.019045393 -0.001749347 -0.004224069 6 6 -0.004095172 -0.003036427 0.001023156 7 1 0.006712456 0.009265182 0.002889844 8 1 0.001552748 -0.000884466 -0.000322528 9 1 -0.000987942 0.000906654 0.000196649 10 6 -0.002231428 0.012974205 0.000092597 11 6 -0.107021755 0.062455162 0.022003288 12 1 -0.001088141 -0.000678041 0.000272129 13 1 0.001641648 0.000386110 -0.000383273 14 1 0.002142653 -0.009236102 0.016171639 15 8 -0.063070165 -0.039681098 0.015328594 16 1 0.004722819 0.008991622 -0.006009212 17 1 -0.004823963 -0.010193714 -0.014973360 18 8 0.069685327 0.044583008 -0.016995755 19 16 0.019100694 -0.074870203 -0.001912141 ------------------------------------------------------------------- Cartesian Forces: Max 0.107021755 RMS 0.025861364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082325469 RMS 0.015289921 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.01805 0.01816 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02200 0.02289 0.02418 Eigenvalues --- 0.04230 0.05489 0.05795 0.06492 0.08022 Eigenvalues --- 0.08455 0.12296 0.12373 0.12783 0.13074 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22512 0.23072 0.23823 0.24350 0.24699 Eigenvalues --- 0.25212 0.33642 0.33656 0.33678 0.33686 Eigenvalues --- 0.37230 0.37230 0.37230 0.37391 0.38679 Eigenvalues --- 0.39831 0.40619 0.41998 0.42440 0.44429 Eigenvalues --- 0.48475 0.49765 0.52463 0.64544 1.14531 Eigenvalues --- 2.62501 RFO step: Lambda=-3.63456510D-02 EMin= 1.80492294D-02 Quartic linear search produced a step of 0.22761. Iteration 1 RMS(Cart)= 0.04007723 RMS(Int)= 0.00127093 Iteration 2 RMS(Cart)= 0.00142399 RMS(Int)= 0.00043031 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00043031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62175 0.00207 0.00420 0.00628 0.01050 2.63225 R2 2.64935 -0.00308 -0.00399 -0.00364 -0.00754 2.64180 R3 2.06205 -0.00121 -0.00252 -0.00395 -0.00647 2.05558 R4 2.67201 -0.01102 -0.00233 -0.03015 -0.03254 2.63946 R5 2.06277 -0.00072 -0.00251 -0.00247 -0.00498 2.05779 R6 2.70790 -0.02341 0.00378 -0.07020 -0.06714 2.64076 R7 2.91370 -0.02815 0.03419 -0.07528 -0.04165 2.87205 R8 2.67700 -0.01396 -0.00148 -0.03658 -0.03809 2.63892 R9 2.96591 -0.04852 0.04221 -0.10911 -0.06707 2.89884 R10 2.62140 0.00186 0.00400 0.00650 0.01055 2.63195 R11 2.06117 -0.00087 -0.00272 -0.00292 -0.00564 2.05553 R12 2.06173 -0.00106 -0.00256 -0.00350 -0.00606 2.05567 R13 2.11368 -0.00956 0.01391 -0.02490 -0.01099 2.10269 R14 2.82214 -0.04151 0.03461 -0.08185 -0.04709 2.77505 R15 2.11368 -0.00956 0.01391 -0.02490 -0.01099 2.10269 R16 2.18312 -0.01862 0.02445 -0.04832 -0.02387 2.15925 R17 2.18311 -0.01862 0.02445 -0.04832 -0.02387 2.15924 R18 3.14425 0.08070 0.08360 0.08107 0.16517 3.30942 R19 2.93910 0.02854 0.04008 0.03718 0.07785 3.01694 R20 2.53623 0.08233 0.02401 0.03642 0.06042 2.59666 A1 2.09449 -0.00352 -0.00099 -0.00920 -0.01028 2.08421 A2 2.10891 0.00036 0.00049 -0.00357 -0.00304 2.10588 A3 2.07978 0.00316 0.00050 0.01277 0.01331 2.09310 A4 2.11966 -0.00010 0.00241 -0.00594 -0.00377 2.11589 A5 2.09932 -0.00113 -0.00155 -0.00401 -0.00544 2.09388 A6 2.06420 0.00123 -0.00085 0.00995 0.00921 2.07341 A7 2.06987 0.00213 -0.00123 0.01237 0.01150 2.08137 A8 2.07165 -0.01553 -0.00765 -0.03598 -0.04275 2.02889 A9 2.14167 0.01340 0.00888 0.02361 0.03126 2.17293 A10 2.07047 0.00588 -0.00150 0.01693 0.01563 2.08610 A11 2.13898 0.00859 0.00897 0.02711 0.03524 2.17422 A12 2.07373 -0.01447 -0.00748 -0.04404 -0.05087 2.02286 A13 2.11823 -0.00110 0.00235 -0.00745 -0.00526 2.11297 A14 2.06702 0.00156 -0.00053 0.00971 0.00926 2.07627 A15 2.09794 -0.00046 -0.00182 -0.00226 -0.00399 2.09395 A16 2.09364 -0.00329 -0.00104 -0.00671 -0.00781 2.08583 A17 2.08047 0.00305 0.00053 0.01159 0.01214 2.09261 A18 2.10908 0.00023 0.00052 -0.00488 -0.00433 2.10474 A19 1.92481 0.00112 0.00852 0.02252 0.03007 1.95488 A20 1.99630 0.00548 -0.01636 -0.01632 -0.03322 1.96308 A21 1.92482 0.00112 0.00852 0.02252 0.03008 1.95490 A22 1.88012 -0.00595 0.00184 -0.03241 -0.03005 1.85006 A23 1.85134 0.00386 -0.00378 0.03828 0.03274 1.88407 A24 1.88009 -0.00595 0.00184 -0.03243 -0.03008 1.85002 A25 1.84454 0.00247 -0.00368 0.00010 -0.00363 1.84091 A26 1.84457 0.00247 -0.00367 0.00011 -0.00362 1.84095 A27 2.09626 -0.00923 -0.00108 -0.01337 -0.01406 2.08220 A28 1.82489 -0.00236 -0.00774 -0.01579 -0.02382 1.80107 A29 1.91687 0.00362 0.00730 0.01356 0.02072 1.93759 A30 1.91682 0.00361 0.00729 0.01352 0.02068 1.93750 A31 2.30653 0.00257 0.03166 0.03017 0.06274 2.36927 A32 1.88663 -0.02081 -0.03208 -0.05122 -0.08195 1.80467 A33 2.15663 -0.01349 0.00752 -0.07008 -0.06324 2.09340 A34 2.23993 0.03430 0.02457 0.12130 0.14519 2.38512 D1 -0.00016 0.00000 0.00001 0.00009 0.00009 -0.00006 D2 -3.14155 0.00000 0.00000 -0.00002 -0.00003 -3.14158 D3 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D4 0.00013 0.00000 0.00000 -0.00007 -0.00008 0.00005 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D7 3.14146 0.00000 0.00000 0.00007 0.00007 3.14153 D8 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D9 0.00025 -0.00001 -0.00001 -0.00011 -0.00012 0.00013 D10 -3.14140 0.00000 0.00000 -0.00007 -0.00008 -3.14148 D11 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D12 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D13 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D14 3.14151 0.00000 0.00000 0.00002 0.00003 3.14154 D15 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 D16 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D17 1.01951 0.00303 0.00250 0.03694 0.04040 1.05991 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D19 -1.01950 -0.00303 -0.00250 -0.03698 -0.04043 -1.05993 D20 -2.12215 0.00304 0.00250 0.03699 0.04045 -2.08170 D21 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D22 2.12203 -0.00303 -0.00250 -0.03693 -0.04039 2.08164 D23 -0.00004 0.00000 0.00000 0.00006 0.00007 0.00002 D24 -3.14141 0.00000 0.00000 -0.00007 -0.00007 -3.14148 D25 3.14148 0.00000 0.00000 0.00008 0.00008 3.14156 D26 0.00011 0.00000 0.00000 -0.00005 -0.00006 0.00006 D27 2.17741 0.00032 0.00593 0.00874 0.01465 2.19206 D28 -2.17736 -0.00032 -0.00593 -0.00878 -0.01469 -2.19205 D29 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D30 -0.96411 0.00031 0.00593 0.00872 0.01463 -0.94948 D31 0.96430 -0.00032 -0.00594 -0.00880 -0.01470 0.94960 D32 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D33 0.00014 0.00000 -0.00001 -0.00009 -0.00010 0.00004 D34 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D35 3.14150 0.00000 0.00000 0.00004 0.00004 3.14155 D36 -0.00023 0.00001 0.00001 0.00011 0.00012 -0.00011 D37 0.00015 0.00000 0.00000 0.00000 0.00001 0.00016 D38 2.14662 0.00069 0.00129 -0.00622 -0.00463 2.14199 D39 -2.14631 -0.00069 -0.00129 0.00624 0.00465 -2.14165 D40 0.00007 0.00000 0.00000 0.00006 0.00006 0.00013 D41 3.14127 -0.00001 -0.00001 -0.00011 -0.00010 3.14117 D42 -2.14268 0.00061 -0.00068 -0.00185 -0.00246 -2.14514 D43 0.99852 0.00060 -0.00069 -0.00202 -0.00262 0.99590 D44 2.14281 -0.00060 0.00069 0.00196 0.00256 2.14537 D45 -0.99917 -0.00061 0.00068 0.00179 0.00240 -0.99677 D46 -0.00015 0.00000 0.00000 -0.00005 -0.00006 -0.00021 D47 -3.14134 0.00002 0.00001 0.00019 0.00022 -3.14111 Item Value Threshold Converged? Maximum Force 0.082325 0.000450 NO RMS Force 0.015290 0.000300 NO Maximum Displacement 0.158453 0.001800 NO RMS Displacement 0.039986 0.001200 NO Predicted change in Energy=-2.095612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784419 -0.035660 0.620575 2 6 0 -4.735702 -0.928743 0.413587 3 6 0 -3.448843 -0.477244 0.111862 4 6 0 -3.212007 0.896675 0.016674 5 6 0 -4.263222 1.792206 0.224170 6 6 0 -5.545204 1.338367 0.524769 7 1 0 -2.642123 -2.227583 -0.937335 8 1 0 -6.783055 -0.397571 0.855055 9 1 0 -4.911912 -2.000884 0.485996 10 6 0 -2.390954 -1.549273 -0.091817 11 6 0 -1.850537 1.524941 -0.307105 12 1 0 -4.068628 2.859666 0.147740 13 1 0 -6.358491 2.042810 0.684961 14 1 0 -2.035391 2.207397 -1.204697 15 8 0 -1.071992 -0.984264 -0.404199 16 1 0 -2.249392 -2.173613 0.818266 17 1 0 -1.644682 2.261082 0.542190 18 8 0 0.755558 1.032156 -0.875217 19 16 0 -0.470050 0.483464 -0.583758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392928 0.000000 3 C 2.430782 1.396744 0.000000 4 C 2.802008 2.410672 1.397429 0.000000 5 C 2.410865 2.768154 2.413759 1.396454 0.000000 6 C 1.397982 2.409864 2.803866 2.428387 1.392769 7 H 4.135896 2.809813 2.194378 3.316005 4.487289 8 H 1.087766 2.160716 3.416966 3.889774 3.397455 9 H 2.154410 1.088935 2.145233 3.392018 3.857056 10 C 3.783402 2.477566 1.519823 2.582356 3.843269 11 C 4.332608 3.855404 2.595932 1.533998 2.484902 12 H 3.398592 3.855866 3.394170 2.145766 1.087741 13 H 2.157253 3.396647 3.891679 3.414761 2.159926 14 H 4.734780 4.443636 3.307337 2.143400 2.679045 15 O 4.914975 3.754281 2.484514 2.880057 4.276398 16 H 4.135981 2.809841 2.194392 3.315999 4.487335 17 H 4.734827 4.443639 3.307357 2.143427 2.679129 18 O 6.793300 5.971606 4.574889 4.068832 5.193697 19 S 5.473794 4.602696 3.206253 2.837180 4.093129 6 7 8 9 10 6 C 0.000000 7 H 4.825104 0.000000 8 H 2.157510 4.869181 0.000000 9 H 3.398994 2.688718 2.491584 0.000000 10 C 4.320641 1.112695 4.638269 2.625461 0.000000 11 C 3.791753 3.886545 5.420001 4.736292 3.128769 12 H 2.153318 5.393738 4.298605 4.944744 4.723423 13 H 1.087812 5.888929 2.482871 4.299260 5.408123 14 H 4.008124 4.484268 5.793855 5.370516 3.934146 15 O 5.125156 2.072532 5.877599 4.070743 1.468495 16 H 4.825197 1.799802 4.869269 2.688727 1.112695 17 H 4.008213 4.830321 5.793893 5.370503 3.934170 18 O 6.461682 4.708928 7.865663 6.570574 4.144639 19 S 5.264682 3.491804 6.534557 5.200624 2.839701 11 12 13 14 15 11 C 0.000000 12 H 2.628365 0.000000 13 H 4.644786 2.489846 0.000000 14 H 1.142624 2.527567 4.720921 0.000000 15 O 2.629005 4.905126 6.188418 3.428649 0.000000 16 H 3.886495 5.393804 5.889031 4.830262 2.072497 17 H 1.142621 2.527727 4.721019 1.790852 3.428687 18 O 2.712438 5.259183 7.352909 3.046169 2.761838 19 S 1.751272 4.373921 6.222133 2.409938 1.596497 16 17 18 19 16 H 0.000000 17 H 4.484240 0.000000 18 O 4.708988 3.046384 0.000000 19 S 3.491674 2.409864 1.374091 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.278407 0.274529 -0.000048 2 6 0 2.225612 1.186598 0.000038 3 6 0 0.896214 0.758118 0.000014 4 6 0 0.620272 -0.611796 0.000058 5 6 0 1.675573 -1.526358 -0.000005 6 6 0 3.000007 -1.095452 -0.000085 7 1 0 -0.089697 2.499766 -0.899951 8 1 0 4.310330 0.618579 -0.000051 9 1 0 2.432139 2.255769 0.000055 10 6 0 -0.161672 1.849327 -0.000040 11 6 0 -0.789838 -1.215734 0.000103 12 1 0 1.450312 -2.590519 -0.000074 13 1 0 3.816177 -1.814620 -0.000118 14 1 0 -0.817779 -1.924997 -0.895305 15 8 0 -1.526709 1.307892 -0.000050 16 1 0 -0.089779 2.499803 0.899851 17 1 0 -0.817788 -1.924945 0.895547 18 8 0 -3.448052 -0.676092 -0.000295 19 16 0 -2.178955 -0.149289 0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4698998 0.6505042 0.5183259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4955633044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000002 0.000000 0.004718 Ang= 0.54 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) = -0.220826456418E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002183576 0.000389698 0.000481432 2 6 -0.006209577 -0.005454744 0.001548317 3 6 0.016379526 -0.012676975 -0.003267403 4 6 0.034842658 0.004542486 -0.007935281 5 6 -0.005488032 0.007933689 0.000976814 6 6 -0.001966088 0.000047608 0.000444035 7 1 0.002546682 0.005352024 0.002043610 8 1 0.000118884 -0.000748370 -0.000004769 9 1 -0.001898388 -0.000899224 0.000453244 10 6 0.010839991 0.015280298 -0.002905107 11 6 -0.054670584 0.038212250 0.011034319 12 1 -0.001712957 0.001715684 0.000333790 13 1 0.000207916 0.000773528 -0.000072525 14 1 0.006397170 -0.009041842 0.010496244 15 8 -0.031150895 -0.015954961 0.007460633 16 1 0.001365048 0.005189883 -0.003242206 17 1 0.001438092 -0.009724440 -0.011669921 18 8 0.031537433 0.033695042 -0.008130173 19 16 -0.000393301 -0.058631635 0.001954947 ------------------------------------------------------------------- Cartesian Forces: Max 0.058631635 RMS 0.015847901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043308876 RMS 0.008177562 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.91D-02 DEPred=-2.10D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 8.4853D-01 1.0070D+00 Trust test= 1.39D+00 RLast= 3.36D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02021 Eigenvalues --- 0.02126 0.02156 0.02202 0.02287 0.02431 Eigenvalues --- 0.04114 0.05539 0.05760 0.06616 0.07768 Eigenvalues --- 0.08482 0.11974 0.12472 0.12663 0.12939 Eigenvalues --- 0.15057 0.16000 0.16000 0.16009 0.16654 Eigenvalues --- 0.22000 0.22523 0.23368 0.24342 0.24682 Eigenvalues --- 0.25711 0.33649 0.33667 0.33683 0.33689 Eigenvalues --- 0.37160 0.37230 0.37230 0.37962 0.39734 Eigenvalues --- 0.40470 0.40669 0.41137 0.42920 0.47150 Eigenvalues --- 0.48398 0.48440 0.52739 0.55004 1.13645 Eigenvalues --- 2.56384 RFO step: Lambda=-1.53269350D-02 EMin= 1.80534516D-02 Quartic linear search produced a step of 0.68323. Iteration 1 RMS(Cart)= 0.03671753 RMS(Int)= 0.00346802 Iteration 2 RMS(Cart)= 0.00390877 RMS(Int)= 0.00036633 Iteration 3 RMS(Cart)= 0.00003498 RMS(Int)= 0.00036544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63225 0.00250 0.00717 0.00693 0.01410 2.64635 R2 2.64180 0.00243 -0.00515 0.00778 0.00263 2.64443 R3 2.05558 0.00014 -0.00442 0.00082 -0.00360 2.05198 R4 2.63946 0.01079 -0.02223 0.04999 0.02775 2.66721 R5 2.05779 0.00122 -0.00340 0.00545 0.00205 2.05984 R6 2.64076 0.00668 -0.04587 0.04817 0.00209 2.64285 R7 2.87205 -0.01294 -0.02846 -0.01525 -0.04390 2.82815 R8 2.63892 0.01261 -0.02602 0.06048 0.03447 2.67338 R9 2.89884 -0.02527 -0.04583 -0.03549 -0.08135 2.81748 R10 2.63195 0.00272 0.00721 0.00845 0.01567 2.64762 R11 2.05553 0.00135 -0.00385 0.00613 0.00228 2.05781 R12 2.05567 0.00033 -0.00414 0.00158 -0.00256 2.05310 R13 2.10269 -0.00539 -0.00751 -0.00835 -0.01586 2.08683 R14 2.77505 -0.02731 -0.03217 -0.04794 -0.08009 2.69497 R15 2.10269 -0.00539 -0.00751 -0.00835 -0.01586 2.08683 R16 2.15925 -0.01468 -0.01631 -0.03533 -0.05164 2.10761 R17 2.15924 -0.01468 -0.01631 -0.03533 -0.05164 2.10760 R18 3.30942 0.03356 0.11285 0.04873 0.16176 3.47118 R19 3.01694 0.00399 0.05319 0.01058 0.06394 3.08088 R20 2.59666 0.04331 0.04128 0.02327 0.06456 2.66121 A1 2.08421 0.00150 -0.00702 0.00830 0.00121 2.08542 A2 2.10588 -0.00151 -0.00207 -0.00841 -0.01045 2.09542 A3 2.09310 0.00002 0.00910 0.00012 0.00925 2.10235 A4 2.11589 -0.00015 -0.00258 -0.00136 -0.00402 2.11187 A5 2.09388 -0.00174 -0.00372 -0.01423 -0.01791 2.07597 A6 2.07341 0.00189 0.00629 0.01559 0.02193 2.09534 A7 2.08137 -0.00082 0.00785 -0.00172 0.00630 2.08767 A8 2.02889 -0.00115 -0.02921 0.01039 -0.01852 2.01037 A9 2.17293 0.00198 0.02136 -0.00867 0.01222 2.18515 A10 2.08610 -0.00174 0.01068 -0.01715 -0.00638 2.07972 A11 2.17422 0.00076 0.02408 0.00111 0.02490 2.19912 A12 2.02286 0.00099 -0.03475 0.01604 -0.01851 2.00435 A13 2.11297 -0.00045 -0.00360 0.00117 -0.00248 2.11049 A14 2.07627 0.00232 0.00632 0.01749 0.02384 2.10011 A15 2.09395 -0.00187 -0.00273 -0.01866 -0.02136 2.07258 A16 2.08583 0.00168 -0.00534 0.01076 0.00537 2.09120 A17 2.09261 -0.00009 0.00830 -0.00127 0.00705 2.09967 A18 2.10474 -0.00159 -0.00296 -0.00949 -0.01242 2.09232 A19 1.95488 -0.00149 0.02055 -0.00517 0.01428 1.96916 A20 1.96308 0.00784 -0.02270 0.02370 0.00081 1.96389 A21 1.95490 -0.00148 0.02055 -0.00517 0.01431 1.96921 A22 1.85006 -0.00392 -0.02053 -0.01526 -0.03556 1.81450 A23 1.88407 0.00263 0.02237 0.01622 0.03659 1.92066 A24 1.85002 -0.00393 -0.02055 -0.01529 -0.03560 1.81442 A25 1.84091 0.00532 -0.00248 0.04281 0.04004 1.88095 A26 1.84095 0.00531 -0.00248 0.04281 0.04001 1.88095 A27 2.08220 -0.00595 -0.00961 -0.01225 -0.02152 2.06068 A28 1.80107 -0.00019 -0.01627 0.00807 -0.00954 1.79152 A29 1.93759 -0.00165 0.01416 -0.03656 -0.02238 1.91521 A30 1.93750 -0.00165 0.01413 -0.03660 -0.02242 1.91508 A31 2.36927 -0.00250 0.04286 -0.01160 0.03143 2.40071 A32 1.80467 -0.00213 -0.05599 0.00772 -0.04785 1.75682 A33 2.09340 -0.02218 -0.04321 -0.12046 -0.16388 1.92952 A34 2.38512 0.02430 0.09920 0.11274 0.21173 2.59684 D1 -0.00006 0.00000 0.00006 0.00005 0.00011 0.00004 D2 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D3 3.14157 0.00000 0.00003 0.00001 0.00004 -3.14157 D4 0.00005 0.00000 -0.00005 -0.00003 -0.00008 -0.00003 D5 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D6 -3.14156 0.00000 -0.00004 -0.00003 -0.00007 3.14156 D7 3.14153 0.00000 0.00005 0.00004 0.00009 -3.14157 D8 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D9 0.00013 0.00000 -0.00008 -0.00007 -0.00015 -0.00003 D10 -3.14148 0.00000 -0.00005 -0.00002 -0.00008 -3.14156 D11 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D12 0.00004 0.00000 0.00003 0.00002 0.00004 0.00008 D13 -0.00011 0.00000 0.00003 0.00004 0.00007 -0.00003 D14 3.14154 0.00000 0.00002 0.00003 0.00004 3.14158 D15 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 D16 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00007 D17 1.05991 0.00064 0.02760 0.00679 0.03523 1.09513 D18 -3.14158 0.00000 0.00000 0.00002 0.00000 -3.14158 D19 -1.05993 -0.00064 -0.02762 -0.00680 -0.03525 -1.09518 D20 -2.08170 0.00064 0.02763 0.00684 0.03530 -2.04640 D21 -0.00001 0.00000 0.00003 0.00006 0.00008 0.00007 D22 2.08164 -0.00064 -0.02759 -0.00675 -0.03517 2.04647 D23 0.00002 0.00000 0.00005 0.00001 0.00005 0.00008 D24 -3.14148 0.00000 -0.00005 -0.00004 -0.00010 -3.14158 D25 3.14156 0.00000 0.00006 0.00002 0.00009 -3.14154 D26 0.00006 0.00000 -0.00004 -0.00003 -0.00007 -0.00001 D27 2.19206 -0.00195 0.01001 -0.02110 -0.01159 2.18047 D28 -2.19205 0.00195 -0.01003 0.02096 0.01147 -2.18058 D29 -0.00004 0.00000 -0.00003 -0.00009 -0.00010 -0.00015 D30 -0.94948 -0.00195 0.01000 -0.02111 -0.01162 -0.96110 D31 0.94960 0.00195 -0.01005 0.02095 0.01143 0.96103 D32 -3.14158 0.00000 -0.00004 -0.00010 -0.00014 3.14147 D33 0.00004 0.00000 -0.00007 -0.00004 -0.00010 -0.00006 D34 3.14158 0.00000 -0.00002 0.00000 -0.00001 3.14157 D35 3.14155 0.00000 0.00003 0.00002 0.00005 -3.14159 D36 -0.00011 0.00000 0.00008 0.00006 0.00014 0.00003 D37 0.00016 0.00000 0.00001 0.00002 0.00006 0.00022 D38 2.14199 0.00026 -0.00316 -0.00233 -0.00547 2.13651 D39 -2.14165 -0.00026 0.00318 0.00239 0.00558 -2.13608 D40 0.00013 0.00001 0.00004 0.00013 0.00016 0.00029 D41 3.14117 -0.00001 -0.00007 -0.00021 -0.00017 3.14100 D42 -2.14514 -0.00109 -0.00168 -0.01664 -0.01823 -2.16337 D43 0.99590 -0.00110 -0.00179 -0.01698 -0.01857 0.97733 D44 2.14537 0.00110 0.00175 0.01689 0.01848 2.16384 D45 -0.99677 0.00109 0.00164 0.01655 0.01814 -0.97863 D46 -0.00021 -0.00001 -0.00004 -0.00011 -0.00017 -0.00038 D47 -3.14111 0.00003 0.00015 0.00045 0.00074 -3.14037 Item Value Threshold Converged? Maximum Force 0.043309 0.000450 NO RMS Force 0.008178 0.000300 NO Maximum Displacement 0.281286 0.001800 NO RMS Displacement 0.038022 0.001200 NO Predicted change in Energy=-1.331082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.783428 -0.032908 0.620299 2 6 0 -4.734526 -0.937415 0.413530 3 6 0 -3.433138 -0.484078 0.108563 4 6 0 -3.184733 0.888741 0.010787 5 6 0 -4.247836 1.798241 0.220505 6 6 0 -5.537258 1.341199 0.522960 7 1 0 -2.643665 -2.220126 -0.942307 8 1 0 -6.778779 -0.398535 0.854148 9 1 0 -4.936150 -2.005785 0.491501 10 6 0 -2.412836 -1.561436 -0.086542 11 6 0 -1.871581 1.521611 -0.302318 12 1 0 -4.075769 2.871128 0.149012 13 1 0 -6.341263 2.054676 0.680802 14 1 0 -2.017348 2.190316 -1.182929 15 8 0 -1.120510 -1.041160 -0.391521 16 1 0 -2.248797 -2.165924 0.822948 17 1 0 -1.637545 2.242654 0.515735 18 8 0 0.723093 1.181006 -0.872627 19 16 0 -0.428975 0.421725 -0.590827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400387 0.000000 3 C 2.447303 1.411428 0.000000 4 C 2.823855 2.428766 1.398535 0.000000 5 C 2.423011 2.785308 2.425952 1.414693 0.000000 6 C 1.399373 2.418355 2.816147 2.449778 1.401062 7 H 4.133252 2.802737 2.177488 3.296391 4.480264 8 H 1.085861 2.159516 3.428780 3.909668 3.410719 9 H 2.150980 1.090021 2.172850 3.417137 3.875284 10 C 3.767879 2.455548 1.496590 2.570733 3.840433 11 C 4.309327 3.841315 2.574893 1.490949 2.448766 12 H 3.401711 3.874137 3.416434 2.177822 1.088947 13 H 2.161676 3.406706 3.902553 3.431035 2.158720 14 H 4.730509 4.440094 3.290106 2.117036 2.664287 15 O 4.876797 3.704049 2.430776 2.854363 4.268130 16 H 4.133333 2.802803 2.177525 3.296447 4.480368 17 H 4.730482 4.440110 3.290139 2.117036 2.664260 18 O 6.785074 5.993956 4.583612 4.017082 5.126992 19 S 5.508510 4.625339 3.214750 2.859064 4.139655 6 7 8 9 10 6 C 0.000000 7 H 4.816941 0.000000 8 H 2.162807 4.862573 0.000000 9 H 3.400680 2.712422 2.471851 0.000000 10 C 4.307992 1.104304 4.615051 2.626536 0.000000 11 C 3.761758 3.873796 5.394902 4.739647 3.137626 12 H 2.148597 5.400256 4.300486 4.964054 4.740091 13 H 1.086456 5.880531 2.497942 4.300874 5.394221 14 H 4.002602 4.461185 5.789910 5.378697 3.928628 15 O 5.100938 2.003329 5.829294 4.033526 1.426115 16 H 4.817041 1.809691 4.862651 2.712446 1.104304 17 H 4.002553 4.801517 5.789878 5.378719 3.928730 18 O 6.416020 4.786190 7.858421 6.636529 4.239454 19 S 5.308531 3.465223 6.563596 5.232481 2.850077 11 12 13 14 15 11 C 0.000000 12 H 2.623612 0.000000 13 H 4.607466 2.466142 0.000000 14 H 1.115298 2.544537 4.710428 0.000000 15 O 2.672052 4.932720 6.163630 3.445734 0.000000 16 H 3.873814 5.400362 5.880642 4.801452 2.003262 17 H 1.115296 2.544484 4.710366 1.741392 3.445849 18 O 2.678357 5.189348 7.285709 2.936837 2.927176 19 S 1.836872 4.454889 6.264081 2.449781 1.630330 16 17 18 19 16 H 0.000000 17 H 4.461342 0.000000 18 O 4.786340 2.937219 0.000000 19 S 3.465031 2.449674 1.408254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281090 0.243600 -0.000010 2 6 0 2.234976 1.174583 -0.000038 3 6 0 0.887629 0.754125 -0.000012 4 6 0 0.590100 -0.612395 0.000011 5 6 0 1.650588 -1.548730 -0.000034 6 6 0 2.985805 -1.124264 -0.000010 7 1 0 -0.069718 2.487901 -0.904976 8 1 0 4.312190 0.584080 -0.000013 9 1 0 2.475038 2.237840 -0.000035 10 6 0 -0.123775 1.857231 -0.000090 11 6 0 -0.774927 -1.212085 0.000054 12 1 0 1.440665 -2.617251 -0.000029 13 1 0 3.787034 -1.858034 -0.000019 14 1 0 -0.841985 -1.905798 -0.870667 15 8 0 -1.463935 1.369606 -0.000043 16 1 0 -0.069800 2.488025 0.904715 17 1 0 -0.841903 -1.905865 0.870725 18 8 0 -3.422315 -0.805964 -0.000452 19 16 0 -2.218153 -0.075777 0.000315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3964054 0.6527523 0.5163454 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1129306102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000005 0.000000 0.003298 Ang= 0.38 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) = -0.380457444648E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9989 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 0.006830654 -0.003678283 -0.001416501 2 6 -0.004953135 0.006949602 0.000899720 3 6 -0.009838045 -0.006426926 0.002394953 4 6 0.001899105 0.005091781 -0.000584363 5 6 -0.009215774 -0.005585104 0.002240535 6 6 0.008155092 0.001247326 -0.001865975 7 1 -0.003172730 -0.001501696 -0.000528349 8 1 -0.000670518 -0.000071129 0.000152739 9 1 0.000896769 0.000502018 -0.000217426 10 6 0.009290878 0.009269838 -0.002381523 11 6 -0.008717108 0.012167856 0.001561538 12 1 0.000760108 -0.000797800 -0.000146783 13 1 -0.000619449 0.000390936 0.000127077 14 1 0.004625227 -0.003079299 0.000065182 15 8 0.008879770 0.010424474 -0.002298934 16 1 -0.002626248 -0.001425389 0.001916291 17 1 0.004198284 -0.003136814 -0.001845063 18 8 0.003575893 0.017301645 -0.001374009 19 16 -0.009298774 -0.037643038 0.003300889 ------------------------------------------------------------------- Cartesian Forces: Max 0.037643038 RMS 0.007276660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019156485 RMS 0.003773994 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.60D-02 DEPred=-1.33D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.4270D+00 1.1711D+00 Trust test= 1.20D+00 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02017 Eigenvalues --- 0.02118 0.02151 0.02200 0.02285 0.02427 Eigenvalues --- 0.04076 0.05465 0.05683 0.06675 0.07773 Eigenvalues --- 0.08428 0.09248 0.12404 0.12560 0.12876 Eigenvalues --- 0.13653 0.16000 0.16000 0.16013 0.16148 Eigenvalues --- 0.22001 0.22520 0.23459 0.24309 0.24641 Eigenvalues --- 0.25323 0.33650 0.33677 0.33684 0.33692 Eigenvalues --- 0.37081 0.37230 0.37230 0.37982 0.39791 Eigenvalues --- 0.40397 0.40696 0.42159 0.44006 0.47690 Eigenvalues --- 0.48449 0.52606 0.53604 0.55446 1.13255 Eigenvalues --- 2.54417 RFO step: Lambda=-5.47566481D-03 EMin= 1.80548962D-02 Quartic linear search produced a step of 0.26333. Iteration 1 RMS(Cart)= 0.03278866 RMS(Int)= 0.00222045 Iteration 2 RMS(Cart)= 0.00226288 RMS(Int)= 0.00031696 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00031693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64635 -0.00776 0.00371 -0.01867 -0.01496 2.63139 R2 2.64443 -0.00103 0.00069 -0.00539 -0.00469 2.63974 R3 2.05198 0.00067 -0.00095 0.00159 0.00065 2.05262 R4 2.66721 -0.00278 0.00731 -0.01395 -0.00665 2.66056 R5 2.05984 -0.00067 0.00054 -0.00347 -0.00293 2.05691 R6 2.64285 0.00117 0.00055 -0.00317 -0.00264 2.64021 R7 2.82815 0.00294 -0.01156 0.00710 -0.00441 2.82374 R8 2.67338 -0.00177 0.00908 -0.01191 -0.00284 2.67054 R9 2.81748 -0.00028 -0.02142 -0.00070 -0.02219 2.79530 R10 2.64762 -0.00832 0.00413 -0.02007 -0.01594 2.63169 R11 2.05781 -0.00066 0.00060 -0.00353 -0.00293 2.05488 R12 2.05310 0.00073 -0.00067 0.00181 0.00114 2.05424 R13 2.08683 0.00197 -0.00418 0.00693 0.00276 2.08959 R14 2.69497 0.00190 -0.02109 0.00282 -0.01820 2.67677 R15 2.08683 0.00197 -0.00418 0.00693 0.00276 2.08959 R16 2.10761 -0.00250 -0.01360 -0.00689 -0.02049 2.08712 R17 2.10760 -0.00250 -0.01360 -0.00689 -0.02048 2.08712 R18 3.47118 0.00355 0.04260 0.02081 0.06335 3.53453 R19 3.08088 -0.01512 0.01684 -0.00851 0.00835 3.08923 R20 2.66121 0.01253 0.01700 0.01152 0.02852 2.68973 A1 2.08542 0.00047 0.00032 -0.00153 -0.00121 2.08421 A2 2.09542 -0.00007 -0.00275 0.00159 -0.00116 2.09426 A3 2.10235 -0.00041 0.00244 -0.00007 0.00237 2.10471 A4 2.11187 0.00034 -0.00106 0.00208 0.00101 2.11288 A5 2.07597 0.00066 -0.00472 0.00565 0.00094 2.07691 A6 2.09534 -0.00100 0.00577 -0.00773 -0.00195 2.09339 A7 2.08767 -0.00034 0.00166 0.00158 0.00323 2.09090 A8 2.01037 0.00338 -0.00488 0.00894 0.00409 2.01446 A9 2.18515 -0.00304 0.00322 -0.01052 -0.00732 2.17783 A10 2.07972 -0.00203 -0.00168 -0.00744 -0.00907 2.07064 A11 2.19912 -0.00259 0.00656 -0.00399 0.00243 2.20155 A12 2.00435 0.00462 -0.00488 0.01143 0.00665 2.01100 A13 2.11049 0.00099 -0.00065 0.00593 0.00526 2.11575 A14 2.10011 -0.00142 0.00628 -0.01062 -0.00434 2.09577 A15 2.07258 0.00043 -0.00563 0.00469 -0.00092 2.07166 A16 2.09120 0.00057 0.00142 -0.00063 0.00078 2.09198 A17 2.09967 -0.00041 0.00186 -0.00015 0.00170 2.10137 A18 2.09232 -0.00016 -0.00327 0.00079 -0.00248 2.08983 A19 1.96916 -0.00338 0.00376 -0.02389 -0.02059 1.94857 A20 1.96389 0.00669 0.00021 0.03081 0.03118 1.99507 A21 1.96921 -0.00337 0.00377 -0.02391 -0.02058 1.94863 A22 1.81450 0.00009 -0.00936 0.01767 0.00841 1.82291 A23 1.92066 0.00053 0.00963 -0.01169 -0.00279 1.91788 A24 1.81442 0.00008 -0.00937 0.01764 0.00838 1.82280 A25 1.88095 0.00351 0.01054 0.02855 0.03873 1.91969 A26 1.88095 0.00351 0.01054 0.02857 0.03868 1.91964 A27 2.06068 -0.00003 -0.00567 0.00302 -0.00255 2.05813 A28 1.79152 0.00117 -0.00251 0.01548 0.01062 1.80214 A29 1.91521 -0.00390 -0.00589 -0.03603 -0.04197 1.87324 A30 1.91508 -0.00390 -0.00591 -0.03605 -0.04197 1.87310 A31 2.40071 -0.00598 0.00828 -0.03005 -0.02174 2.37896 A32 1.75682 0.00496 -0.01260 0.01073 -0.00199 1.75484 A33 1.92952 -0.01916 -0.04315 -0.09056 -0.13366 1.79586 A34 2.59684 0.01419 0.05575 0.07984 0.13565 2.73249 D1 0.00004 0.00000 0.00003 -0.00004 -0.00002 0.00003 D2 3.14159 0.00000 0.00000 0.00003 0.00002 -3.14158 D3 -3.14157 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D4 -0.00003 0.00000 -0.00002 0.00005 0.00002 -0.00001 D5 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D6 3.14156 0.00000 -0.00002 0.00002 0.00001 3.14156 D7 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -0.00003 0.00000 -0.00004 0.00006 0.00002 -0.00001 D10 -3.14156 0.00000 -0.00002 0.00006 0.00003 -3.14153 D11 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D12 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00007 D13 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 D14 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D15 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14149 D16 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D17 1.09513 -0.00240 0.00928 -0.02745 -0.01782 1.07732 D18 -3.14158 0.00000 0.00000 0.00005 0.00004 -3.14154 D19 -1.09518 0.00240 -0.00928 0.02750 0.01787 -1.07732 D20 -2.04640 -0.00240 0.00930 -0.02745 -0.01781 -2.06421 D21 0.00007 0.00000 0.00002 0.00004 0.00005 0.00012 D22 2.04647 0.00240 -0.00926 0.02749 0.01788 2.06434 D23 0.00008 0.00000 0.00001 -0.00004 -0.00004 0.00004 D24 -3.14158 0.00000 -0.00003 0.00003 0.00000 -3.14158 D25 -3.14154 0.00000 0.00002 -0.00005 -0.00002 -3.14156 D26 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 D27 2.18047 -0.00228 -0.00305 -0.02206 -0.02577 2.15470 D28 -2.18058 0.00228 0.00302 0.02188 0.02562 -2.15496 D29 -0.00015 0.00000 -0.00003 -0.00010 -0.00010 -0.00025 D30 -0.96110 -0.00228 -0.00306 -0.02205 -0.02579 -0.98688 D31 0.96103 0.00228 0.00301 0.02189 0.02561 0.98664 D32 3.14147 0.00000 -0.00004 -0.00009 -0.00011 3.14135 D33 -0.00006 0.00000 -0.00003 0.00006 0.00004 -0.00002 D34 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D35 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D36 0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00002 D37 0.00022 0.00000 0.00002 0.00003 0.00007 0.00029 D38 2.13651 -0.00032 -0.00144 -0.00042 -0.00174 2.13477 D39 -2.13608 0.00033 0.00147 0.00052 0.00188 -2.13419 D40 0.00029 0.00001 0.00004 0.00013 0.00016 0.00045 D41 3.14100 0.00000 -0.00005 -0.00019 -0.00011 3.14089 D42 -2.16337 -0.00137 -0.00480 -0.00986 -0.01427 -2.17764 D43 0.97733 -0.00138 -0.00489 -0.01018 -0.01453 0.96280 D44 2.16384 0.00138 0.00487 0.01013 0.01451 2.17835 D45 -0.97863 0.00138 0.00478 0.00981 0.01424 -0.96439 D46 -0.00038 -0.00001 -0.00004 -0.00011 -0.00015 -0.00053 D47 -3.14037 0.00005 0.00020 0.00074 0.00107 -3.13931 Item Value Threshold Converged? Maximum Force 0.019156 0.000450 NO RMS Force 0.003774 0.000300 NO Maximum Displacement 0.227313 0.001800 NO RMS Displacement 0.033256 0.001200 NO Predicted change in Energy=-3.629915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.776946 -0.033281 0.618863 2 6 0 -4.734184 -0.932939 0.413332 3 6 0 -3.435476 -0.482410 0.109041 4 6 0 -3.181301 0.887841 0.010050 5 6 0 -4.247291 1.791410 0.220613 6 6 0 -5.529262 1.338010 0.521268 7 1 0 -2.671464 -2.213665 -0.936638 8 1 0 -6.772280 -0.399955 0.852735 9 1 0 -4.934807 -1.999935 0.491022 10 6 0 -2.413818 -1.555150 -0.086529 11 6 0 -1.877210 1.512960 -0.300796 12 1 0 -4.075728 2.862815 0.149276 13 1 0 -6.331525 2.054466 0.678621 14 1 0 -1.972715 2.164832 -1.187228 15 8 0 -1.116181 -1.075961 -0.391395 16 1 0 -2.276462 -2.159499 0.829226 17 1 0 -1.595114 2.216992 0.502065 18 8 0 0.643983 1.301295 -0.858733 19 16 0 -0.413261 0.386106 -0.593073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392473 0.000000 3 C 2.438056 1.407910 0.000000 4 C 2.820726 2.426793 1.397137 0.000000 5 C 2.414113 2.774218 2.416971 1.413191 0.000000 6 C 1.396893 2.408528 2.804959 2.444774 1.392629 7 H 4.100936 2.778037 2.162037 3.282605 4.456803 8 H 1.086202 2.151972 3.419669 3.906874 3.402532 9 H 2.143191 1.088469 2.167207 3.412531 3.862654 10 C 3.758230 2.453794 1.494258 2.562531 3.828241 11 C 4.294715 3.828146 2.564696 1.479207 2.442681 12 H 3.391464 3.861482 3.406181 2.172535 1.087397 13 H 2.160976 3.398010 3.891948 3.425189 2.150117 14 H 4.750351 4.447886 3.290573 2.127171 2.700955 15 O 4.881653 3.709175 2.445786 2.877915 4.289548 16 H 4.101029 2.778095 2.162084 3.282692 4.456934 17 H 4.750272 4.447887 3.290618 2.127136 2.700811 18 O 6.722552 5.961093 4.556334 3.944429 5.032868 19 S 5.514870 4.628510 3.221967 2.877071 4.163742 6 7 8 9 10 6 C 0.000000 7 H 4.786115 0.000000 8 H 2.162287 4.827845 0.000000 9 H 3.390600 2.684514 2.463144 0.000000 10 C 4.294856 1.105762 4.605744 2.624268 0.000000 11 C 3.747517 3.863014 5.380668 4.724014 3.122045 12 H 2.139199 5.377901 4.290911 4.949863 4.726094 13 H 1.087059 5.849962 2.499753 4.292340 5.381749 14 H 4.031330 4.440977 5.811661 5.379200 3.904405 15 O 5.112288 2.002640 5.830634 4.026697 1.416484 16 H 4.786242 1.810314 4.827931 2.684518 1.105762 17 H 4.031191 4.781121 5.811577 5.379232 3.904584 18 O 6.325718 4.832515 7.798995 6.621394 4.255082 19 S 5.321780 3.460683 6.568514 5.226168 2.833248 11 12 13 14 15 11 C 0.000000 12 H 2.618808 0.000000 13 H 4.592757 2.454028 0.000000 14 H 1.104455 2.587680 4.742657 0.000000 15 O 2.699979 4.956329 6.176109 3.445249 0.000000 16 H 3.863070 5.378042 5.850105 4.781024 2.002554 17 H 1.104456 2.587469 4.742487 1.731767 3.445459 18 O 2.590851 5.072484 7.182509 2.775016 2.994650 19 S 1.870393 4.483172 6.279051 2.439012 1.634751 16 17 18 19 16 H 0.000000 17 H 4.441277 0.000000 18 O 4.832733 2.775577 0.000000 19 S 3.460428 2.438903 1.423345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.272877 0.228074 -0.000007 2 6 0 2.237566 1.159264 -0.000039 3 6 0 0.890970 0.748302 -0.000030 4 6 0 0.580764 -0.613962 0.000001 5 6 0 1.639715 -1.549769 -0.000008 6 6 0 2.969277 -1.135427 0.000001 7 1 0 -0.031825 2.481282 -0.905368 8 1 0 4.305692 0.564420 -0.000009 9 1 0 2.481885 2.219959 -0.000060 10 6 0 -0.116444 1.851898 -0.000146 11 6 0 -0.777695 -1.199317 0.000032 12 1 0 1.424998 -2.615756 0.000003 13 1 0 3.764917 -1.876139 -0.000001 14 1 0 -0.898023 -1.874224 -0.865902 15 8 0 -1.462972 1.412251 -0.000073 16 1 0 -0.031918 2.481479 0.904946 17 1 0 -0.897856 -1.874387 0.865865 18 8 0 -3.352460 -0.911058 -0.000591 19 16 0 -2.236037 -0.028159 0.000439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3584239 0.6589385 0.5183796 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4526775990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000001 0.000778 Ang= 0.09 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) = -0.426201861990E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9988 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 0.000339320 -0.003336263 0.000025522 2 6 -0.003135000 0.001052236 0.000671704 3 6 -0.004258026 -0.002992522 0.001041819 4 6 -0.001977307 0.003674029 0.000326579 5 6 -0.004131189 -0.000532893 0.000944200 6 6 0.001504150 0.003291256 -0.000439087 7 1 -0.001783857 -0.002120796 -0.000931507 8 1 -0.001126026 0.000206199 0.000245896 9 1 0.000640297 -0.000905340 -0.000115593 10 6 0.003302970 0.003258793 -0.000862497 11 6 0.004657005 -0.001000492 -0.001011422 12 1 0.001280277 0.000772232 -0.000310908 13 1 -0.001142681 0.000240617 0.000248489 14 1 0.001238396 0.000013646 -0.002912258 15 8 0.014397124 0.016605313 -0.003719051 16 1 -0.001190516 -0.002037909 0.001725451 17 1 0.002361366 0.000171962 0.002101476 18 8 -0.000211924 0.006754983 -0.000200934 19 16 -0.010764379 -0.023115049 0.003172120 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115049 RMS 0.004942010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018175597 RMS 0.002687277 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.57D-03 DEPred=-3.63D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.9695D+00 7.1973D-01 Trust test= 1.26D+00 RLast= 2.40D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02018 Eigenvalues --- 0.02119 0.02150 0.02200 0.02284 0.02388 Eigenvalues --- 0.04155 0.05362 0.05586 0.06583 0.06996 Eigenvalues --- 0.07937 0.08910 0.12431 0.12500 0.13040 Eigenvalues --- 0.13601 0.16000 0.16001 0.16013 0.16124 Eigenvalues --- 0.22001 0.22554 0.23229 0.24087 0.24485 Eigenvalues --- 0.24836 0.33651 0.33675 0.33685 0.33743 Eigenvalues --- 0.37136 0.37230 0.37230 0.38271 0.39733 Eigenvalues --- 0.40479 0.40795 0.42242 0.44197 0.47337 Eigenvalues --- 0.48441 0.52776 0.54709 0.59690 1.11696 Eigenvalues --- 2.53121 RFO step: Lambda=-1.36498821D-03 EMin= 1.80543145D-02 Quartic linear search produced a step of 0.36493. Iteration 1 RMS(Cart)= 0.01939762 RMS(Int)= 0.00066258 Iteration 2 RMS(Cart)= 0.00063836 RMS(Int)= 0.00017257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00017257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 0.00062 -0.00546 0.00544 -0.00001 2.63138 R2 2.63974 0.00380 -0.00171 0.01157 0.00986 2.64961 R3 2.05262 0.00102 0.00024 0.00331 0.00355 2.05617 R4 2.66056 0.00244 -0.00243 0.00759 0.00516 2.66573 R5 2.05691 0.00076 -0.00107 0.00344 0.00237 2.05928 R6 2.64021 0.00274 -0.00096 0.00631 0.00534 2.64554 R7 2.82374 0.00530 -0.00161 0.01026 0.00869 2.83243 R8 2.67054 0.00237 -0.00104 0.00617 0.00513 2.67567 R9 2.79530 0.00435 -0.00810 0.00745 -0.00069 2.79461 R10 2.63169 0.00022 -0.00582 0.00468 -0.00113 2.63055 R11 2.05488 0.00098 -0.00107 0.00425 0.00318 2.05806 R12 2.05424 0.00104 0.00042 0.00335 0.00377 2.05801 R13 2.08959 0.00239 0.00101 0.00484 0.00585 2.09543 R14 2.67677 0.00645 -0.00664 0.00951 0.00290 2.67967 R15 2.08959 0.00239 0.00101 0.00484 0.00585 2.09544 R16 2.08712 0.00224 -0.00748 0.00639 -0.00109 2.08603 R17 2.08712 0.00224 -0.00748 0.00639 -0.00108 2.08604 R18 3.53453 -0.00251 0.02312 -0.00758 0.01550 3.55003 R19 3.08923 -0.01818 0.00305 -0.01970 -0.01664 3.07259 R20 2.68973 0.00422 0.01041 -0.00009 0.01031 2.70004 A1 2.08421 0.00026 -0.00044 0.00075 0.00031 2.08452 A2 2.09426 0.00047 -0.00042 0.00378 0.00336 2.09762 A3 2.10471 -0.00073 0.00086 -0.00453 -0.00367 2.10104 A4 2.11288 -0.00011 0.00037 -0.00015 0.00022 2.11310 A5 2.07691 0.00089 0.00034 0.00521 0.00555 2.08246 A6 2.09339 -0.00078 -0.00071 -0.00506 -0.00577 2.08763 A7 2.09090 -0.00021 0.00118 -0.00145 -0.00028 2.09062 A8 2.01446 0.00348 0.00149 0.00852 0.01002 2.02447 A9 2.17783 -0.00326 -0.00267 -0.00707 -0.00973 2.16810 A10 2.07064 0.00005 -0.00331 0.00250 -0.00079 2.06986 A11 2.20155 -0.00402 0.00089 -0.01210 -0.01128 2.19026 A12 2.01100 0.00397 0.00243 0.00960 0.01207 2.02307 A13 2.11575 0.00007 0.00192 -0.00042 0.00149 2.11724 A14 2.09577 -0.00123 -0.00158 -0.00776 -0.00933 2.08644 A15 2.07166 0.00117 -0.00034 0.00818 0.00785 2.07951 A16 2.09198 -0.00004 0.00028 -0.00122 -0.00094 2.09104 A17 2.10137 -0.00058 0.00062 -0.00368 -0.00306 2.09831 A18 2.08983 0.00063 -0.00091 0.00490 0.00400 2.09383 A19 1.94857 -0.00142 -0.00751 -0.00496 -0.01281 1.93576 A20 1.99507 0.00332 0.01138 0.01411 0.02557 2.02064 A21 1.94863 -0.00143 -0.00751 -0.00500 -0.01284 1.93579 A22 1.82291 0.00004 0.00307 0.00264 0.00577 1.82868 A23 1.91788 -0.00042 -0.00102 -0.00906 -0.01049 1.90738 A24 1.82280 0.00004 0.00306 0.00262 0.00575 1.82855 A25 1.91969 0.00051 0.01414 -0.00057 0.01347 1.93316 A26 1.91964 0.00051 0.01412 -0.00051 0.01347 1.93311 A27 2.05813 0.00223 -0.00093 0.01133 0.01044 2.06856 A28 1.80214 0.00109 0.00387 0.00956 0.01220 1.81434 A29 1.87324 -0.00227 -0.01532 -0.01006 -0.02546 1.84778 A30 1.87310 -0.00227 -0.01532 -0.01006 -0.02544 1.84766 A31 2.37896 -0.00183 -0.00793 -0.01191 -0.01982 2.35914 A32 1.75484 0.00356 -0.00073 0.00563 0.00484 1.75967 A33 1.79586 -0.00888 -0.04878 -0.02066 -0.06940 1.72645 A34 2.73249 0.00532 0.04950 0.01503 0.06457 2.79706 D1 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 D2 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D4 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D7 -3.14158 0.00000 0.00000 0.00000 -0.00001 3.14159 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D10 -3.14153 0.00000 0.00001 -0.00001 -0.00001 -3.14154 D11 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D12 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00006 D13 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00004 D14 3.14158 0.00000 0.00000 0.00001 0.00000 3.14158 D15 3.14149 0.00000 0.00000 0.00000 0.00001 3.14151 D16 -0.00009 0.00000 -0.00001 0.00003 0.00002 -0.00007 D17 1.07732 -0.00132 -0.00650 -0.00957 -0.01583 1.06149 D18 -3.14154 0.00000 0.00001 0.00005 0.00006 -3.14148 D19 -1.07732 0.00132 0.00652 0.00961 0.01590 -1.06142 D20 -2.06421 -0.00132 -0.00650 -0.00959 -0.01585 -2.08006 D21 0.00012 0.00000 0.00002 0.00003 0.00004 0.00016 D22 2.06434 0.00132 0.00652 0.00959 0.01587 2.08022 D23 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00004 D24 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D25 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D26 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D27 2.15470 -0.00093 -0.00941 -0.00552 -0.01517 2.13953 D28 -2.15496 0.00093 0.00935 0.00534 0.01499 -2.13998 D29 -0.00025 0.00000 -0.00004 -0.00006 -0.00008 -0.00033 D30 -0.98688 -0.00093 -0.00941 -0.00549 -0.01516 -1.00205 D31 0.98664 0.00093 0.00935 0.00537 0.01500 1.00164 D32 3.14135 0.00000 -0.00004 -0.00004 -0.00007 3.14128 D33 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D34 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D37 0.00029 0.00000 0.00003 -0.00007 -0.00003 0.00026 D38 2.13477 0.00021 -0.00064 0.00393 0.00346 2.13823 D39 -2.13419 -0.00021 0.00069 -0.00399 -0.00347 -2.13767 D40 0.00045 0.00000 0.00006 0.00004 0.00008 0.00053 D41 3.14089 0.00000 -0.00004 -0.00012 -0.00008 3.14081 D42 -2.17764 -0.00040 -0.00521 0.00100 -0.00391 -2.18154 D43 0.96280 -0.00040 -0.00530 0.00084 -0.00407 0.95874 D44 2.17835 0.00040 0.00529 -0.00086 0.00408 2.18243 D45 -0.96439 0.00040 0.00520 -0.00102 0.00391 -0.96048 D46 -0.00053 0.00000 -0.00006 0.00004 -0.00002 -0.00055 D47 -3.13931 0.00004 0.00039 0.00054 0.00100 -3.13830 Item Value Threshold Converged? Maximum Force 0.018176 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.109717 0.001800 NO RMS Displacement 0.019502 0.001200 NO Predicted change in Energy=-1.130182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.782676 -0.033620 0.620152 2 6 0 -4.739916 -0.933271 0.414612 3 6 0 -3.438595 -0.482150 0.109715 4 6 0 -3.183998 0.890891 0.010566 5 6 0 -4.252786 1.795259 0.221739 6 6 0 -5.534488 1.342876 0.522295 7 1 0 -2.675912 -2.211202 -0.934899 8 1 0 -6.780950 -0.397493 0.854599 9 1 0 -4.934964 -2.002664 0.491126 10 6 0 -2.403605 -1.547917 -0.089048 11 6 0 -1.873371 1.500797 -0.301274 12 1 0 -4.072074 2.866732 0.148362 13 1 0 -6.340562 2.057883 0.680553 14 1 0 -1.943443 2.142245 -1.196919 15 8 0 -1.097189 -1.089283 -0.395173 16 1 0 -2.281332 -2.157102 0.829378 17 1 0 -1.564275 2.194752 0.499629 18 8 0 0.592923 1.359355 -0.849187 19 16 0 -0.403832 0.367844 -0.594508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392468 0.000000 3 C 2.440582 1.410641 0.000000 4 C 2.824791 2.431399 1.399961 0.000000 5 C 2.417456 2.778376 2.421166 1.415904 0.000000 6 C 1.402111 2.413253 2.809575 2.447644 1.392029 7 H 4.100247 2.777480 2.159288 3.282534 4.458258 8 H 1.088080 2.155566 3.425399 3.912848 3.405919 9 H 2.147649 1.089724 2.167155 3.416062 3.868094 10 C 3.770170 2.467754 1.498856 2.562561 3.833130 11 C 4.299550 3.828089 2.559476 1.478842 2.453949 12 H 3.400116 3.867419 3.408490 2.170626 1.089081 13 H 2.165472 3.402910 3.898594 3.431421 2.153669 14 H 4.772405 4.458262 3.290930 2.136091 2.732409 15 O 4.909084 3.734910 2.470973 2.905252 4.319601 16 H 4.100288 2.777486 2.159314 3.282609 4.458364 17 H 4.772324 4.458302 3.291035 2.136058 2.732199 18 O 6.689364 5.940748 4.534729 3.901764 4.981745 19 S 5.528882 4.638194 3.229273 2.892925 4.185476 6 7 8 9 10 6 C 0.000000 7 H 4.788146 0.000000 8 H 2.166328 4.831478 0.000000 9 H 3.398977 2.679618 2.473126 0.000000 10 C 4.304981 1.108856 4.623321 2.636508 0.000000 11 C 3.755927 3.850259 5.387381 4.719692 3.101749 12 H 2.144905 5.376629 4.300226 4.957125 4.725387 13 H 1.089053 5.853582 2.500620 4.301120 5.393859 14 H 4.060825 4.422405 5.836135 5.383212 3.880261 15 O 5.142643 2.010566 5.860516 4.043305 1.418020 16 H 4.788233 1.808672 4.831503 2.679557 1.108857 17 H 4.060640 4.765085 5.836046 5.383301 3.880540 18 O 6.279044 4.841643 7.769388 6.607355 4.243727 19 S 5.340558 3.453939 6.584320 5.227721 2.815088 11 12 13 14 15 11 C 0.000000 12 H 2.627213 0.000000 13 H 4.607616 2.466476 0.000000 14 H 1.103878 2.620255 4.781912 0.000000 15 O 2.705512 4.979501 6.209252 3.435363 0.000000 16 H 3.850329 5.376751 5.853682 4.764917 2.010463 17 H 1.103883 2.619924 4.781672 1.739195 3.435656 18 O 2.530379 5.002948 7.134512 2.677122 3.009723 19 S 1.878593 4.500255 6.302918 2.425241 1.625945 16 17 18 19 16 H 0.000000 17 H 4.422843 0.000000 18 O 4.841941 2.677815 0.000000 19 S 3.453667 2.425150 1.428802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276938 0.230058 -0.000008 2 6 0 2.241356 1.160938 -0.000062 3 6 0 0.892181 0.749070 -0.000062 4 6 0 0.581845 -0.616060 -0.000001 5 6 0 1.643907 -1.552441 0.000013 6 6 0 2.973034 -1.138722 0.000021 7 1 0 -0.029649 2.479549 -0.904603 8 1 0 4.312566 0.563815 -0.000002 9 1 0 2.479742 2.224269 -0.000093 10 6 0 -0.129461 1.845801 -0.000190 11 6 0 -0.782589 -1.186404 0.000026 12 1 0 1.420129 -2.618283 0.000039 13 1 0 3.772848 -1.877866 0.000037 14 1 0 -0.929232 -1.850253 -0.869656 15 8 0 -1.484095 1.426579 -0.000052 16 1 0 -0.029687 2.479776 0.904069 17 1 0 -0.929025 -1.850529 0.869540 18 8 0 -3.303763 -0.970762 -0.000703 19 16 0 -2.246755 -0.009404 0.000518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3373876 0.6600571 0.5180561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3100024550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 0.000001 -0.001177 Ang= 0.13 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) = -0.439266883293E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9987 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 0.001448983 -0.000299083 -0.000315753 2 6 -0.000806564 0.001465193 0.000137968 3 6 -0.001402189 -0.000110212 0.000315068 4 6 -0.003667065 0.001307578 0.000776455 5 6 -0.001626861 -0.001141742 0.000402691 6 6 0.001191979 -0.000147392 -0.000263237 7 1 -0.000362945 -0.000991840 -0.000410660 8 1 0.000081953 0.000434793 -0.000031553 9 1 0.000317192 -0.000011194 -0.000071120 10 6 -0.001583709 0.000568559 0.000312224 11 6 0.003827601 -0.004336842 -0.000716218 12 1 0.000509518 -0.000005870 -0.000114428 13 1 -0.000066177 -0.000492084 0.000030224 14 1 -0.000367960 0.000784609 -0.002203013 15 8 0.009777915 0.015795474 -0.002662067 16 1 -0.000140796 -0.000962327 0.000584577 17 1 0.000595518 0.000919142 0.002096715 18 8 0.002160233 0.002531518 -0.000602338 19 16 -0.009886628 -0.015308280 0.002734464 ------------------------------------------------------------------- Cartesian Forces: Max 0.015795474 RMS 0.003706933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015546846 RMS 0.001780970 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.31D-03 DEPred=-1.13D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.9695D+00 3.8206D-01 Trust test= 1.16D+00 RLast= 1.27D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02121 0.02152 0.02199 0.02284 0.02362 Eigenvalues --- 0.04230 0.05305 0.05501 0.06487 0.07344 Eigenvalues --- 0.07947 0.09946 0.12519 0.12522 0.13187 Eigenvalues --- 0.13651 0.15989 0.16000 0.16018 0.16031 Eigenvalues --- 0.21859 0.22019 0.22628 0.24431 0.24771 Eigenvalues --- 0.24819 0.33650 0.33684 0.33702 0.33735 Eigenvalues --- 0.37199 0.37230 0.37230 0.38512 0.39612 Eigenvalues --- 0.40259 0.40861 0.42180 0.44161 0.46659 Eigenvalues --- 0.48443 0.51275 0.55363 0.56105 1.05134 Eigenvalues --- 2.52037 RFO step: Lambda=-4.40084799D-04 EMin= 1.80533875D-02 Quartic linear search produced a step of 0.24652. Iteration 1 RMS(Cart)= 0.00607244 RMS(Int)= 0.00003857 Iteration 2 RMS(Cart)= 0.00003273 RMS(Int)= 0.00002594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 -0.00140 0.00000 -0.00464 -0.00464 2.62674 R2 2.64961 -0.00082 0.00243 -0.00403 -0.00160 2.64800 R3 2.05617 -0.00023 0.00087 -0.00104 -0.00017 2.05601 R4 2.66573 -0.00101 0.00127 -0.00343 -0.00215 2.66357 R5 2.05928 -0.00005 0.00058 -0.00047 0.00011 2.05939 R6 2.64554 -0.00114 0.00132 -0.00156 -0.00024 2.64530 R7 2.83243 0.00077 0.00214 -0.00008 0.00207 2.83450 R8 2.67567 -0.00086 0.00126 -0.00281 -0.00155 2.67412 R9 2.79461 0.00191 -0.00017 0.00338 0.00321 2.79782 R10 2.63055 -0.00140 -0.00028 -0.00450 -0.00478 2.62577 R11 2.05806 0.00009 0.00078 -0.00010 0.00068 2.05875 R12 2.05801 -0.00027 0.00093 -0.00121 -0.00028 2.05773 R13 2.09543 0.00100 0.00144 0.00168 0.00312 2.09855 R14 2.67967 0.00392 0.00072 0.00560 0.00632 2.68599 R15 2.09544 0.00100 0.00144 0.00168 0.00312 2.09856 R16 2.08603 0.00227 -0.00027 0.00521 0.00494 2.09096 R17 2.08604 0.00227 -0.00027 0.00520 0.00494 2.09097 R18 3.55003 -0.00194 0.00382 -0.00971 -0.00589 3.54413 R19 3.07259 -0.01555 -0.00410 -0.01804 -0.02215 3.05045 R20 2.70004 0.00337 0.00254 -0.00138 0.00116 2.70121 A1 2.08452 0.00033 0.00008 0.00148 0.00156 2.08608 A2 2.09762 0.00023 0.00083 0.00158 0.00241 2.10003 A3 2.10104 -0.00056 -0.00090 -0.00306 -0.00397 2.09707 A4 2.11310 -0.00030 0.00005 -0.00078 -0.00072 2.11238 A5 2.08246 0.00048 0.00137 0.00214 0.00351 2.08597 A6 2.08763 -0.00018 -0.00142 -0.00136 -0.00278 2.08484 A7 2.09062 -0.00004 -0.00007 -0.00073 -0.00080 2.08981 A8 2.02447 0.00143 0.00247 0.00267 0.00514 2.02961 A9 2.16810 -0.00138 -0.00240 -0.00194 -0.00434 2.16376 A10 2.06986 0.00037 -0.00019 0.00092 0.00072 2.07058 A11 2.19026 -0.00245 -0.00278 -0.00650 -0.00928 2.18098 A12 2.02307 0.00208 0.00298 0.00558 0.00856 2.03163 A13 2.11724 -0.00043 0.00037 -0.00133 -0.00097 2.11627 A14 2.08644 -0.00031 -0.00230 -0.00212 -0.00442 2.08202 A15 2.07951 0.00075 0.00193 0.00345 0.00538 2.08489 A16 2.09104 0.00007 -0.00023 0.00044 0.00021 2.09125 A17 2.09831 -0.00047 -0.00075 -0.00281 -0.00356 2.09475 A18 2.09383 0.00039 0.00099 0.00237 0.00335 2.09718 A19 1.93576 -0.00001 -0.00316 0.00016 -0.00307 1.93268 A20 2.02064 0.00030 0.00630 0.00195 0.00825 2.02889 A21 1.93579 -0.00002 -0.00316 0.00013 -0.00311 1.93268 A22 1.82868 0.00005 0.00142 0.00067 0.00210 1.83078 A23 1.90738 -0.00041 -0.00259 -0.00387 -0.00654 1.90084 A24 1.82855 0.00005 0.00142 0.00065 0.00207 1.83062 A25 1.93316 -0.00055 0.00332 -0.00404 -0.00070 1.93246 A26 1.93311 -0.00055 0.00332 -0.00399 -0.00065 1.93245 A27 2.06856 0.00141 0.00257 0.00643 0.00902 2.07758 A28 1.81434 0.00061 0.00301 0.00447 0.00733 1.82167 A29 1.84778 -0.00049 -0.00628 -0.00137 -0.00767 1.84011 A30 1.84766 -0.00049 -0.00627 -0.00138 -0.00767 1.83999 A31 2.35914 0.00157 -0.00489 0.00042 -0.00447 2.35467 A32 1.75967 0.00056 0.00119 -0.00036 0.00082 1.76049 A33 1.72645 -0.00064 -0.01711 0.00474 -0.01236 1.71409 A34 2.79706 0.00008 0.01592 -0.00438 0.01154 2.80860 D1 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D7 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 D10 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D12 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D13 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D14 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D15 3.14151 0.00000 0.00000 0.00001 0.00002 3.14152 D16 -0.00007 0.00000 0.00001 0.00004 0.00005 -0.00002 D17 1.06149 -0.00027 -0.00390 -0.00233 -0.00619 1.05529 D18 -3.14148 0.00000 0.00001 0.00006 0.00007 -3.14142 D19 -1.06142 0.00027 0.00392 0.00239 0.00627 -1.05516 D20 -2.08006 -0.00027 -0.00391 -0.00234 -0.00621 -2.08627 D21 0.00016 0.00000 0.00001 0.00005 0.00005 0.00021 D22 2.08022 0.00027 0.00391 0.00238 0.00625 2.08647 D23 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 D24 -3.14157 0.00000 0.00000 0.00001 0.00002 -3.14155 D25 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D26 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D27 2.13953 -0.00005 -0.00374 -0.00045 -0.00420 2.13533 D28 -2.13998 0.00005 0.00369 0.00025 0.00397 -2.13601 D29 -0.00033 0.00000 -0.00002 -0.00008 -0.00010 -0.00042 D30 -1.00205 -0.00005 -0.00374 -0.00042 -0.00417 -1.00622 D31 1.00164 0.00005 0.00370 0.00028 0.00400 1.00563 D32 3.14128 0.00000 -0.00002 -0.00005 -0.00007 3.14122 D33 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 D34 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D35 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.00026 0.00000 -0.00001 -0.00011 -0.00011 0.00014 D38 2.13823 0.00020 0.00085 0.00181 0.00270 2.14094 D39 -2.13767 -0.00021 -0.00086 -0.00196 -0.00286 -2.14052 D40 0.00053 0.00000 0.00002 0.00003 0.00005 0.00058 D41 3.14081 -0.00001 -0.00002 -0.00013 -0.00014 3.14067 D42 -2.18154 0.00015 -0.00096 0.00200 0.00109 -2.18045 D43 0.95874 0.00014 -0.00100 0.00184 0.00091 0.95964 D44 2.18243 -0.00014 0.00101 -0.00187 -0.00093 2.18150 D45 -0.96048 -0.00015 0.00097 -0.00203 -0.00112 -0.96159 D46 -0.00055 0.00000 0.00000 0.00006 0.00006 -0.00049 D47 -3.13830 0.00003 0.00025 0.00050 0.00076 -3.13754 Item Value Threshold Converged? Maximum Force 0.015547 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.023074 0.001800 NO RMS Displacement 0.006082 0.001200 NO Predicted change in Energy=-2.792228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.782290 -0.032969 0.620025 2 6 0 -4.741719 -0.931460 0.414943 3 6 0 -3.441590 -0.480273 0.110328 4 6 0 -3.188516 0.892944 0.011547 5 6 0 -4.257031 1.796353 0.222704 6 6 0 -5.535797 1.342998 0.522597 7 1 0 -2.675525 -2.207805 -0.934328 8 1 0 -6.781501 -0.393927 0.854570 9 1 0 -4.933539 -2.001548 0.490725 10 6 0 -2.400212 -1.541049 -0.090016 11 6 0 -1.871493 1.492529 -0.301423 12 1 0 -4.072047 2.867402 0.148394 13 1 0 -6.345020 2.054028 0.681684 14 1 0 -1.936207 2.130871 -1.202895 15 8 0 -1.089419 -1.085083 -0.396932 16 1 0 -2.281369 -2.153794 0.828489 17 1 0 -1.555043 2.183803 0.502524 18 8 0 0.580713 1.368173 -0.846883 19 16 0 -0.403439 0.362739 -0.594336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390011 0.000000 3 C 2.436955 1.409502 0.000000 4 C 2.820501 2.429736 1.399832 0.000000 5 C 2.414684 2.777200 2.420867 1.415082 0.000000 6 C 1.401263 2.411495 2.807132 2.444064 1.389500 7 H 4.098526 2.778264 2.159289 3.282146 4.457933 8 H 1.087991 2.154745 3.422917 3.908486 3.401402 9 H 2.147650 1.089783 2.164461 3.413619 3.866982 10 C 3.770533 2.471688 1.499950 2.560480 3.831948 11 C 4.297737 3.824539 2.554738 1.480541 2.461261 12 H 3.399929 3.866633 3.406736 2.167450 1.089443 13 H 2.162412 3.399244 3.896029 3.429390 2.153314 14 H 4.774683 4.457148 3.287675 2.139068 2.744168 15 O 4.915708 3.744601 2.481091 2.913014 4.326706 16 H 4.098512 2.778209 2.159291 3.282213 4.458012 17 H 4.774674 4.457291 3.287884 2.139068 2.743931 18 O 6.678535 5.933700 4.529009 3.894847 4.973039 19 S 5.528408 4.638348 3.230725 2.899115 4.192013 6 7 8 9 10 6 C 0.000000 7 H 4.786648 0.000000 8 H 2.163075 4.832117 0.000000 9 H 3.398488 2.678049 2.476246 0.000000 10 C 4.304058 1.110506 4.626427 2.639520 0.000000 11 C 3.758788 3.839206 5.385463 4.712981 3.086556 12 H 2.146252 5.374038 4.298382 4.956413 4.720838 13 H 1.088905 5.851489 2.492567 4.298423 5.392737 14 H 4.068798 4.409403 5.838206 5.378590 3.864815 15 O 5.148921 2.016192 5.868880 4.050321 1.421366 16 H 4.786692 1.807152 4.832080 2.677922 1.110509 17 H 4.068631 4.754603 5.838193 5.378805 3.865222 18 O 6.267998 4.837184 7.759004 6.599332 4.233478 19 S 5.343178 3.447559 6.584190 5.223889 2.804612 11 12 13 14 15 11 C 0.000000 12 H 2.633448 0.000000 13 H 4.614566 2.472323 0.000000 14 H 1.106490 2.632541 4.795329 0.000000 15 O 2.695337 4.981524 6.216010 3.421840 0.000000 16 H 3.839318 5.374147 5.851545 4.754368 2.016071 17 H 1.106495 2.632114 4.795083 1.748297 3.422199 18 O 2.515215 4.988631 7.125496 2.653928 3.001710 19 S 1.875475 4.503740 6.308017 2.417853 1.614226 16 17 18 19 16 H 0.000000 17 H 4.410051 0.000000 18 O 4.837627 2.654733 0.000000 19 S 3.447316 2.417761 1.429417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275479 0.233086 -0.000041 2 6 0 2.241212 1.161753 -0.000103 3 6 0 0.893652 0.748499 -0.000085 4 6 0 0.586181 -0.617147 0.000022 5 6 0 1.648892 -1.551547 0.000063 6 6 0 2.974644 -1.135503 0.000033 7 1 0 -0.033178 2.476685 -0.903904 8 1 0 4.311641 0.564889 -0.000059 9 1 0 2.475293 2.226099 -0.000176 10 6 0 -0.135754 1.839450 -0.000226 11 6 0 -0.783901 -1.178287 0.000035 12 1 0 1.421774 -2.617053 0.000110 13 1 0 3.778528 -1.869999 0.000062 14 1 0 -0.936322 -1.839133 -0.874248 15 8 0 -1.494353 1.421733 0.000018 16 1 0 -0.033123 2.476970 0.903249 17 1 0 -0.936135 -1.839541 0.874049 18 8 0 -3.291488 -0.982548 -0.000868 19 16 0 -2.247761 -0.005888 0.000595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3435138 0.6602942 0.5185168 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4463260768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000682 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.443231204511E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9987 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 -0.000756825 -0.000275452 0.000177749 2 6 0.000324148 -0.000877005 -0.000044914 3 6 0.001256288 0.000188759 -0.000288160 4 6 -0.001105488 0.000654872 0.000224701 5 6 0.000956250 0.000519791 -0.000228216 6 6 -0.000660681 0.000535549 0.000131254 7 1 0.000321741 -0.000202523 -0.000058775 8 1 -0.000070035 0.000066687 0.000013592 9 1 0.000006911 -0.000081884 0.000001007 10 6 -0.002269303 -0.001190490 0.000518906 11 6 0.001441054 -0.002255767 -0.000248537 12 1 0.000130595 0.000022800 -0.000029619 13 1 -0.000054491 -0.000079679 0.000014776 14 1 -0.000679511 0.000573765 -0.000770202 15 8 0.005476426 0.012485034 -0.001600805 16 1 0.000319945 -0.000205761 -0.000071364 17 1 -0.000294954 0.000626066 0.000947798 18 8 0.003240872 0.002330676 -0.000844202 19 16 -0.007582939 -0.012835436 0.002155010 ------------------------------------------------------------------- Cartesian Forces: Max 0.012835436 RMS 0.002828644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011619170 RMS 0.001314676 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.96D-04 DEPred=-2.79D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 1.9695D+00 1.3311D-01 Trust test= 1.42D+00 RLast= 4.44D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02153 0.02199 0.02284 0.02357 Eigenvalues --- 0.04251 0.05292 0.05467 0.06446 0.07870 Eigenvalues --- 0.07931 0.10301 0.12555 0.12709 0.13241 Eigenvalues --- 0.13276 0.15432 0.16000 0.16005 0.16028 Eigenvalues --- 0.20237 0.22004 0.22667 0.24374 0.24721 Eigenvalues --- 0.25838 0.32471 0.33652 0.33686 0.33702 Eigenvalues --- 0.34035 0.37229 0.37230 0.37230 0.38874 Eigenvalues --- 0.39981 0.40679 0.41473 0.43162 0.44839 Eigenvalues --- 0.47903 0.48456 0.55914 0.58645 0.89620 Eigenvalues --- 2.50515 RFO step: Lambda=-2.53034364D-04 EMin= 1.80528151D-02 Quartic linear search produced a step of 0.76394. Iteration 1 RMS(Cart)= 0.00487977 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62674 0.00100 -0.00355 0.00336 -0.00019 2.62655 R2 2.64800 0.00098 -0.00122 0.00480 0.00357 2.65158 R3 2.05601 0.00005 -0.00013 0.00087 0.00074 2.05675 R4 2.66357 0.00039 -0.00164 0.00249 0.00085 2.66442 R5 2.05939 0.00008 0.00008 0.00052 0.00061 2.06000 R6 2.64530 -0.00024 -0.00019 0.00220 0.00202 2.64732 R7 2.83450 -0.00051 0.00158 -0.00120 0.00039 2.83488 R8 2.67412 -0.00014 -0.00119 0.00033 -0.00086 2.67326 R9 2.79782 0.00011 0.00245 0.00010 0.00255 2.80037 R10 2.62577 0.00102 -0.00365 0.00327 -0.00038 2.62539 R11 2.05875 0.00005 0.00052 0.00024 0.00077 2.05951 R12 2.05773 -0.00001 -0.00021 0.00066 0.00045 2.05819 R13 2.09855 0.00009 0.00238 -0.00020 0.00218 2.10073 R14 2.68599 0.00165 0.00483 0.00257 0.00740 2.69339 R15 2.09856 0.00009 0.00239 -0.00020 0.00219 2.10075 R16 2.09096 0.00100 0.00377 0.00192 0.00569 2.09665 R17 2.09097 0.00100 0.00377 0.00191 0.00568 2.09665 R18 3.54413 -0.00009 -0.00450 -0.00434 -0.00885 3.53529 R19 3.05045 -0.01162 -0.01692 -0.01485 -0.03178 3.01867 R20 2.70121 0.00402 0.00089 0.00052 0.00140 2.70261 A1 2.08608 -0.00004 0.00119 -0.00009 0.00110 2.08717 A2 2.10003 0.00011 0.00184 0.00027 0.00211 2.10215 A3 2.09707 -0.00007 -0.00303 -0.00018 -0.00321 2.09386 A4 2.11238 -0.00033 -0.00055 -0.00086 -0.00141 2.11097 A5 2.08597 0.00019 0.00268 0.00051 0.00319 2.08916 A6 2.08484 0.00014 -0.00213 0.00034 -0.00178 2.08306 A7 2.08981 0.00019 -0.00061 0.00017 -0.00044 2.08937 A8 2.02961 0.00042 0.00393 0.00000 0.00392 2.03353 A9 2.16376 -0.00061 -0.00331 -0.00017 -0.00348 2.16028 A10 2.07058 0.00061 0.00055 0.00168 0.00223 2.07281 A11 2.18098 -0.00118 -0.00709 -0.00176 -0.00885 2.17213 A12 2.03163 0.00057 0.00654 0.00009 0.00662 2.03825 A13 2.11627 -0.00036 -0.00074 -0.00092 -0.00165 2.11462 A14 2.08202 0.00005 -0.00338 -0.00035 -0.00372 2.07830 A15 2.08489 0.00031 0.00411 0.00126 0.00537 2.09027 A16 2.09125 -0.00006 0.00016 0.00001 0.00018 2.09143 A17 2.09475 -0.00007 -0.00272 -0.00023 -0.00295 2.09180 A18 2.09718 0.00013 0.00256 0.00021 0.00277 2.09996 A19 1.93268 0.00054 -0.00235 0.00389 0.00152 1.93420 A20 2.02889 -0.00092 0.00630 -0.00496 0.00134 2.03023 A21 1.93268 0.00054 -0.00238 0.00388 0.00149 1.93417 A22 1.83078 0.00002 0.00160 -0.00149 0.00010 1.83089 A23 1.90084 -0.00024 -0.00500 -0.00013 -0.00515 1.89570 A24 1.83062 0.00001 0.00158 -0.00153 0.00005 1.83067 A25 1.93246 -0.00053 -0.00054 -0.00452 -0.00504 1.92741 A26 1.93245 -0.00053 -0.00050 -0.00449 -0.00498 1.92748 A27 2.07758 0.00016 0.00689 0.00111 0.00801 2.08559 A28 1.82167 0.00015 0.00560 -0.00002 0.00556 1.82723 A29 1.84011 0.00041 -0.00586 0.00421 -0.00165 1.83846 A30 1.83999 0.00041 -0.00586 0.00418 -0.00167 1.83833 A31 2.35467 0.00268 -0.00341 0.00758 0.00415 2.35882 A32 1.76049 -0.00014 0.00063 -0.00179 -0.00118 1.75931 A33 1.71409 0.00101 -0.00944 0.00557 -0.00386 1.71023 A34 2.80860 -0.00087 0.00882 -0.00378 0.00504 2.81364 D1 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D4 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D7 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D10 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 D13 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D14 -3.14158 0.00000 0.00002 0.00004 0.00006 -3.14152 D15 3.14152 0.00000 0.00001 0.00002 0.00003 3.14156 D16 -0.00002 0.00000 0.00004 0.00004 0.00008 0.00006 D17 1.05529 0.00021 -0.00473 0.00256 -0.00216 1.05314 D18 -3.14142 0.00000 0.00005 0.00008 0.00013 -3.14128 D19 -1.05516 -0.00021 0.00479 -0.00246 0.00232 -1.05283 D20 -2.08627 0.00021 -0.00474 0.00256 -0.00218 -2.08844 D21 0.00021 0.00000 0.00004 0.00008 0.00012 0.00032 D22 2.08647 -0.00021 0.00477 -0.00246 0.00231 2.08877 D23 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D24 -3.14155 0.00000 0.00001 -0.00002 0.00000 -3.14156 D25 3.14157 0.00000 -0.00003 -0.00002 -0.00005 3.14153 D26 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 D27 2.13533 0.00022 -0.00321 0.00258 -0.00063 2.13470 D28 -2.13601 -0.00023 0.00303 -0.00282 0.00022 -2.13579 D29 -0.00042 0.00000 -0.00007 -0.00012 -0.00019 -0.00061 D30 -1.00622 0.00022 -0.00319 0.00260 -0.00059 -1.00680 D31 1.00563 -0.00023 0.00305 -0.00280 0.00026 1.00590 D32 3.14122 0.00000 -0.00005 -0.00010 -0.00015 3.14107 D33 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 D34 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D35 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D36 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D37 0.00014 0.00000 -0.00009 -0.00013 -0.00021 -0.00007 D38 2.14094 0.00013 0.00206 0.00060 0.00267 2.14360 D39 -2.14052 -0.00013 -0.00218 -0.00081 -0.00300 -2.14353 D40 0.00058 0.00000 0.00004 0.00007 0.00011 0.00068 D41 3.14067 -0.00001 -0.00010 -0.00017 -0.00027 3.14040 D42 -2.18045 0.00025 0.00083 0.00173 0.00257 -2.17788 D43 0.95964 0.00024 0.00069 0.00149 0.00220 0.96184 D44 2.18150 -0.00024 -0.00071 -0.00156 -0.00229 2.17921 D45 -0.96159 -0.00025 -0.00085 -0.00180 -0.00266 -0.96425 D46 -0.00049 0.00000 0.00005 0.00005 0.00010 -0.00039 D47 -3.13754 0.00003 0.00058 0.00073 0.00131 -3.13623 Item Value Threshold Converged? Maximum Force 0.011619 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.020824 0.001800 NO RMS Displacement 0.004881 0.001200 NO Predicted change in Energy=-2.207025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784005 -0.032894 0.620377 2 6 0 -4.744107 -0.932044 0.415448 3 6 0 -3.443881 -0.479748 0.110817 4 6 0 -3.192169 0.894833 0.012347 5 6 0 -4.259407 1.799106 0.223217 6 6 0 -5.537725 1.345041 0.522999 7 1 0 -2.669942 -2.205797 -0.934936 8 1 0 -6.784583 -0.391113 0.855116 9 1 0 -4.933368 -2.002957 0.490642 10 6 0 -2.397595 -1.535739 -0.090759 11 6 0 -1.869421 1.484545 -0.301626 12 1 0 -4.069338 2.869601 0.147829 13 1 0 -6.349435 2.053450 0.682746 14 1 0 -1.934651 2.121926 -1.207431 15 8 0 -1.084655 -1.074064 -0.398114 16 1 0 -2.276277 -2.151944 0.826508 17 1 0 -1.551634 2.175386 0.506297 18 8 0 0.575776 1.368268 -0.846053 19 16 0 -0.404627 0.358076 -0.593708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389912 0.000000 3 C 2.436290 1.409950 0.000000 4 C 2.819218 2.430737 1.400903 0.000000 5 C 2.416270 2.780481 2.422993 1.414627 0.000000 6 C 1.403154 2.413817 2.807834 2.442352 1.389296 7 H 4.103400 2.783549 2.161441 3.283897 4.461723 8 H 1.088384 2.156260 3.423759 3.907602 3.401892 9 H 2.149782 1.090105 2.164025 3.414342 3.870585 10 C 3.772536 2.475240 1.500155 2.559231 3.832247 11 C 4.298450 3.823338 2.550976 1.481891 2.467071 12 H 3.404095 3.870329 3.407449 2.165061 1.089848 13 H 2.162506 3.400251 3.896978 3.429308 2.155012 14 H 4.775108 4.455728 3.283939 2.138917 2.748718 15 O 4.919883 3.751485 2.485592 2.913186 4.326685 16 H 4.103294 2.783399 2.161424 3.283987 4.461789 17 H 4.775194 4.456036 3.284317 2.138962 2.748409 18 O 6.675364 5.931608 4.526412 3.893379 4.970709 19 S 5.528523 4.638307 3.230382 2.902724 4.195624 6 7 8 9 10 6 C 0.000000 7 H 4.791472 0.000000 8 H 2.163142 4.840210 0.000000 9 H 3.402261 2.682633 2.481507 0.000000 10 C 4.305347 1.111659 4.631470 2.643193 0.000000 11 C 3.762436 3.828909 5.386553 4.709366 3.073361 12 H 2.149698 5.374975 4.301752 4.960433 4.717910 13 H 1.089145 5.856343 2.488966 4.300766 5.394222 14 H 4.071865 4.398192 5.838775 5.374980 3.852244 15 O 5.150762 2.020429 5.875898 4.057749 1.425280 16 H 4.791458 1.805702 4.840058 2.682375 1.111668 17 H 4.071692 4.745791 5.838865 5.375400 3.852866 18 O 6.264961 4.828719 7.756563 6.595649 4.224294 19 S 5.345076 3.438246 6.585151 5.221091 2.794891 11 12 13 14 15 11 C 0.000000 12 H 2.638186 0.000000 13 H 4.622031 2.480138 0.000000 14 H 1.109501 2.636785 4.802893 0.000000 15 O 2.677993 4.975829 6.218321 3.404678 0.000000 16 H 3.829135 5.375090 5.856332 4.745480 2.020270 17 H 1.109499 2.636146 4.802593 1.756821 3.405136 18 O 2.507770 4.981855 7.124974 2.645909 2.987083 19 S 1.870793 4.504192 6.312240 2.414290 1.597410 16 17 18 19 16 H 0.000000 17 H 4.399253 0.000000 18 O 4.829447 2.646916 0.000000 19 S 3.438065 2.414177 1.430159 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276180 0.236996 -0.000087 2 6 0 2.241574 1.165136 -0.000194 3 6 0 0.894354 0.749256 -0.000138 4 6 0 0.589782 -0.618138 0.000044 5 6 0 1.652215 -1.552165 0.000137 6 6 0 2.977055 -1.133903 0.000076 7 1 0 -0.042380 2.475130 -0.903309 8 1 0 4.313268 0.567191 -0.000130 9 1 0 2.471853 2.230641 -0.000328 10 6 0 -0.141471 1.834398 -0.000298 11 6 0 -0.785200 -1.170791 0.000031 12 1 0 1.421118 -2.617230 0.000244 13 1 0 3.784409 -1.864940 0.000148 14 1 0 -0.937287 -1.830985 -0.878607 15 8 0 -1.501944 1.409504 0.000157 16 1 0 -0.042157 2.475564 0.902393 17 1 0 -0.937115 -1.831627 0.878214 18 8 0 -3.286164 -0.986163 -0.001173 19 16 0 -2.247111 -0.003451 0.000755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3523180 0.6600723 0.5188227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5417416249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000558 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) = -0.446136549445E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9987 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 -0.000622193 0.001035196 0.000107763 2 6 0.000951792 -0.000749413 -0.000188715 3 6 0.001554806 0.000849500 -0.000375087 4 6 0.000400318 -0.001123714 -0.000056601 5 6 0.001418533 0.000535507 -0.000331727 6 6 -0.000942423 -0.000837294 0.000236629 7 1 0.000611082 0.000528454 0.000285777 8 1 0.000240482 -0.000045058 -0.000052669 9 1 -0.000193572 0.000206326 0.000036867 10 6 -0.002178711 -0.002384487 0.000531949 11 6 -0.001093070 0.000985686 0.000212974 12 1 -0.000361458 -0.000129505 0.000085176 13 1 0.000239775 -0.000038394 -0.000052451 14 1 -0.000463860 0.000164068 0.000611958 15 8 0.001393608 0.007282671 -0.000530996 16 1 0.000426695 0.000498772 -0.000549721 17 1 -0.000684293 0.000131218 -0.000366096 18 8 0.003495771 0.002244690 -0.000910828 19 16 -0.004193284 -0.009154223 0.001305799 ------------------------------------------------------------------- Cartesian Forces: Max 0.009154223 RMS 0.001892569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006149128 RMS 0.000905069 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.91D-04 DEPred=-2.21D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 1.9695D+00 1.2725D-01 Trust test= 1.32D+00 RLast= 4.24D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02124 0.02155 0.02199 0.02285 0.02359 Eigenvalues --- 0.04261 0.05285 0.05449 0.06425 0.07819 Eigenvalues --- 0.08136 0.09515 0.12282 0.12588 0.12868 Eigenvalues --- 0.13266 0.15653 0.16000 0.16002 0.16067 Eigenvalues --- 0.19048 0.22003 0.22623 0.24374 0.24713 Eigenvalues --- 0.26785 0.27149 0.33651 0.33686 0.33713 Eigenvalues --- 0.33844 0.37230 0.37230 0.37273 0.38790 Eigenvalues --- 0.39889 0.40563 0.41531 0.42995 0.44948 Eigenvalues --- 0.47710 0.48454 0.56175 0.59095 0.82762 Eigenvalues --- 2.49699 RFO step: Lambda=-1.35911256D-04 EMin= 1.80523646D-02 Quartic linear search produced a step of 0.46235. Iteration 1 RMS(Cart)= 0.00305402 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 0.00057 -0.00009 0.00021 0.00012 2.62667 R2 2.65158 -0.00067 0.00165 -0.00270 -0.00105 2.65053 R3 2.05675 -0.00022 0.00034 -0.00078 -0.00044 2.05631 R4 2.66442 -0.00021 0.00039 -0.00070 -0.00030 2.66411 R5 2.06000 -0.00017 0.00028 -0.00057 -0.00029 2.05971 R6 2.64732 -0.00074 0.00094 -0.00076 0.00018 2.64750 R7 2.83488 -0.00134 0.00018 -0.00188 -0.00169 2.83319 R8 2.67326 -0.00022 -0.00040 -0.00010 -0.00050 2.67276 R9 2.80037 -0.00081 0.00118 0.00034 0.00151 2.80188 R10 2.62539 0.00067 -0.00018 0.00047 0.00029 2.62568 R11 2.05951 -0.00020 0.00035 -0.00053 -0.00018 2.05933 R12 2.05819 -0.00021 0.00021 -0.00072 -0.00051 2.05767 R13 2.10073 -0.00069 0.00101 -0.00143 -0.00042 2.10031 R14 2.69339 -0.00011 0.00342 0.00100 0.00442 2.69781 R15 2.10075 -0.00068 0.00101 -0.00142 -0.00041 2.10034 R16 2.09665 -0.00038 0.00263 -0.00037 0.00226 2.09892 R17 2.09665 -0.00038 0.00262 -0.00037 0.00225 2.09890 R18 3.53529 0.00171 -0.00409 -0.00039 -0.00449 3.53080 R19 3.01867 -0.00615 -0.01469 -0.00749 -0.02218 2.99649 R20 2.70261 0.00414 0.00065 0.00105 0.00169 2.70430 A1 2.08717 -0.00009 0.00051 -0.00007 0.00044 2.08761 A2 2.10215 -0.00008 0.00098 -0.00047 0.00050 2.10265 A3 2.09386 0.00017 -0.00148 0.00054 -0.00094 2.09292 A4 2.11097 -0.00005 -0.00065 0.00025 -0.00040 2.11057 A5 2.08916 -0.00021 0.00147 -0.00139 0.00009 2.08924 A6 2.08306 0.00027 -0.00082 0.00114 0.00031 2.08337 A7 2.08937 0.00013 -0.00020 -0.00001 -0.00022 2.08916 A8 2.03353 -0.00037 0.00181 -0.00144 0.00037 2.03390 A9 2.16028 0.00023 -0.00161 0.00144 -0.00015 2.16013 A10 2.07281 0.00015 0.00103 -0.00039 0.00065 2.07345 A11 2.17213 0.00032 -0.00409 0.00232 -0.00178 2.17035 A12 2.03825 -0.00047 0.00306 -0.00193 0.00113 2.03938 A13 2.11462 -0.00013 -0.00076 0.00002 -0.00075 2.11387 A14 2.07830 0.00042 -0.00172 0.00208 0.00036 2.07866 A15 2.09027 -0.00028 0.00249 -0.00210 0.00039 2.09066 A16 2.09143 -0.00001 0.00008 0.00020 0.00028 2.09171 A17 2.09180 0.00014 -0.00136 0.00044 -0.00092 2.09088 A18 2.09996 -0.00013 0.00128 -0.00064 0.00064 2.10060 A19 1.93420 0.00067 0.00070 0.00349 0.00418 1.93839 A20 2.03023 -0.00151 0.00062 -0.00707 -0.00644 2.02379 A21 1.93417 0.00067 0.00069 0.00349 0.00417 1.93834 A22 1.83089 0.00009 0.00005 -0.00108 -0.00104 1.82985 A23 1.89570 0.00000 -0.00238 0.00235 -0.00005 1.89565 A24 1.83067 0.00008 0.00002 -0.00113 -0.00111 1.82956 A25 1.92741 -0.00008 -0.00233 -0.00155 -0.00388 1.92353 A26 1.92748 -0.00008 -0.00230 -0.00154 -0.00384 1.92364 A27 2.08559 -0.00116 0.00370 -0.00323 0.00046 2.08606 A28 1.82723 -0.00031 0.00257 -0.00242 0.00013 1.82736 A29 1.83846 0.00089 -0.00076 0.00456 0.00381 1.84227 A30 1.83833 0.00088 -0.00077 0.00453 0.00377 1.84210 A31 2.35882 0.00264 0.00192 0.00815 0.01008 2.36890 A32 1.75931 -0.00052 -0.00055 -0.00161 -0.00217 1.75714 A33 1.71023 0.00156 -0.00179 0.00599 0.00422 1.71444 A34 2.81364 -0.00104 0.00233 -0.00438 -0.00205 2.81160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D10 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D13 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D14 -3.14152 0.00000 0.00003 0.00003 0.00006 -3.14147 D15 3.14156 0.00000 0.00002 0.00001 0.00002 3.14158 D16 0.00006 0.00000 0.00004 0.00003 0.00006 0.00012 D17 1.05314 0.00045 -0.00100 0.00387 0.00288 1.05602 D18 -3.14128 0.00000 0.00006 0.00009 0.00015 -3.14113 D19 -1.05283 -0.00045 0.00107 -0.00375 -0.00268 -1.05551 D20 -2.08844 0.00045 -0.00101 0.00388 0.00288 -2.08557 D21 0.00032 0.00000 0.00005 0.00009 0.00015 0.00047 D22 2.08877 -0.00045 0.00107 -0.00375 -0.00269 2.08609 D23 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D24 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D25 3.14153 0.00000 -0.00002 -0.00003 -0.00005 3.14148 D26 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00009 D27 2.13470 0.00023 -0.00029 0.00227 0.00197 2.13666 D28 -2.13579 -0.00024 0.00010 -0.00249 -0.00238 -2.13817 D29 -0.00061 0.00000 -0.00009 -0.00012 -0.00021 -0.00082 D30 -1.00680 0.00023 -0.00027 0.00229 0.00201 -1.00479 D31 1.00590 -0.00024 0.00012 -0.00247 -0.00234 1.00356 D32 3.14107 0.00000 -0.00007 -0.00010 -0.00017 3.14090 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D35 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D36 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D37 -0.00007 0.00000 -0.00010 -0.00013 -0.00023 -0.00029 D38 2.14360 -0.00004 0.00123 -0.00096 0.00028 2.14388 D39 -2.14353 0.00003 -0.00139 0.00074 -0.00066 -2.14418 D40 0.00068 0.00000 0.00005 0.00009 0.00014 0.00082 D41 3.14040 -0.00001 -0.00012 -0.00017 -0.00029 3.14011 D42 -2.17788 0.00018 0.00119 0.00054 0.00173 -2.17615 D43 0.96184 0.00016 0.00102 0.00028 0.00130 0.96314 D44 2.17921 -0.00017 -0.00106 -0.00037 -0.00143 2.17779 D45 -0.96425 -0.00019 -0.00123 -0.00062 -0.00186 -0.96611 D46 -0.00039 0.00000 0.00004 0.00004 0.00008 -0.00031 D47 -3.13623 0.00003 0.00061 0.00075 0.00136 -3.13487 Item Value Threshold Converged? Maximum Force 0.006149 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.019871 0.001800 NO RMS Displacement 0.003058 0.001200 NO Predicted change in Energy=-1.018951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784114 -0.032370 0.620365 2 6 0 -4.744606 -0.932089 0.415526 3 6 0 -3.444478 -0.479971 0.110958 4 6 0 -3.192902 0.894736 0.012555 5 6 0 -4.259473 1.799412 0.223288 6 6 0 -5.537838 1.345005 0.523062 7 1 0 -2.665285 -2.205593 -0.935848 8 1 0 -6.784843 -0.389484 0.855072 9 1 0 -4.934279 -2.002771 0.490761 10 6 0 -2.398536 -1.535039 -0.090571 11 6 0 -1.868480 1.482512 -0.301765 12 1 0 -4.069240 2.869781 0.147901 13 1 0 -6.349931 2.052526 0.682938 14 1 0 -1.937378 2.121107 -1.207912 15 8 0 -1.086508 -1.063548 -0.397784 16 1 0 -2.271875 -2.151912 0.825261 17 1 0 -1.553958 2.174903 0.507744 18 8 0 0.579470 1.361024 -0.846940 19 16 0 -0.406791 0.355703 -0.592893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389975 0.000000 3 C 2.435926 1.409789 0.000000 4 C 2.818393 2.430526 1.400997 0.000000 5 C 2.416118 2.780900 2.423308 1.414363 0.000000 6 C 1.402598 2.413698 2.807583 2.441738 1.389448 7 H 4.107529 2.787759 2.163496 3.284797 4.463754 8 H 1.088153 2.156430 3.423439 3.906545 3.401163 9 H 2.149767 1.089953 2.163950 3.414180 3.870853 10 C 3.771682 2.474617 1.499259 2.558410 3.831470 11 C 4.298533 3.823206 2.550578 1.482691 2.468392 12 H 3.403894 3.870653 3.407716 2.164969 1.089753 13 H 2.161217 3.399486 3.896455 3.428808 2.155309 14 H 4.772571 4.453996 3.282738 2.137725 2.746625 15 O 4.916040 3.749724 2.481814 2.905194 4.318562 16 H 4.107342 2.787516 2.163472 3.284942 4.463841 17 H 4.772730 4.454451 3.283269 2.137797 2.746219 18 O 6.677554 5.932788 4.527581 3.897044 4.975233 19 S 5.526138 4.635942 3.228204 2.901645 4.194474 6 7 8 9 10 6 C 0.000000 7 H 4.794447 0.000000 8 H 2.161875 4.845246 0.000000 9 H 3.401901 2.687877 2.481936 0.000000 10 C 4.304232 1.111436 4.631008 2.643240 0.000000 11 C 3.763434 3.826105 5.386397 4.708972 3.071022 12 H 2.149992 5.376339 4.300860 4.960606 4.717050 13 H 1.088872 5.859067 2.486402 4.299586 5.392816 14 H 4.069634 4.395930 5.835828 5.373386 3.850781 15 O 5.144261 2.021464 5.873247 4.059186 1.427620 16 H 4.794399 1.805314 4.844989 2.687476 1.111451 17 H 4.069430 4.744233 5.835998 5.373995 3.851618 18 O 6.268861 4.822561 7.758494 6.595907 4.222297 19 S 5.343381 3.432004 6.582664 5.218702 2.791824 11 12 13 14 15 11 C 0.000000 12 H 2.640087 0.000000 13 H 4.623631 2.481072 0.000000 14 H 1.110699 2.635067 4.801109 0.000000 15 O 2.665168 4.966442 6.211401 3.394453 0.000000 16 H 3.826480 5.376498 5.859018 4.743877 2.021254 17 H 1.110691 2.634196 4.800732 1.758801 3.395005 18 O 2.510863 4.987641 7.129888 2.653780 2.975866 19 S 1.868419 4.503654 6.310933 2.416112 1.585673 16 17 18 19 16 H 0.000000 17 H 4.397447 0.000000 18 O 4.823603 2.655011 0.000000 19 S 3.431884 2.415964 1.431056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275782 0.237936 -0.000127 2 6 0 2.241122 1.166111 -0.000280 3 6 0 0.894227 0.749727 -0.000192 4 6 0 0.590490 -0.617949 0.000059 5 6 0 1.652704 -1.551824 0.000208 6 6 0 2.977384 -1.132553 0.000120 7 1 0 -0.048737 2.474826 -0.903280 8 1 0 4.312814 0.567544 -0.000200 9 1 0 2.471268 2.231489 -0.000480 10 6 0 -0.141825 1.833413 -0.000388 11 6 0 -0.785871 -1.169316 0.000015 12 1 0 1.421987 -2.616874 0.000371 13 1 0 3.785533 -1.862305 0.000233 14 1 0 -0.934146 -1.830948 -0.879706 15 8 0 -1.501425 1.397999 0.000299 16 1 0 -0.048350 2.475458 0.902034 17 1 0 -0.933969 -1.831826 0.879095 18 8 0 -3.289637 -0.980671 -0.001502 19 16 0 -2.245124 -0.002454 0.000941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3610177 0.6600204 0.5192155 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6509173984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000054 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) = -0.447560664413E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9987 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 -0.000711967 0.000696412 0.000138255 2 6 0.000911277 -0.000734201 -0.000179946 3 6 0.000968659 0.000615300 -0.000236782 4 6 0.001080644 -0.001175006 -0.000206893 5 6 0.001401193 0.000467524 -0.000325569 6 6 -0.000793823 -0.000481071 0.000192523 7 1 0.000458487 0.000671431 0.000346407 8 1 0.000129843 -0.000195225 -0.000023249 9 1 -0.000199495 0.000141958 0.000040388 10 6 -0.001156053 -0.002201972 0.000292436 11 6 -0.002279194 0.002709620 0.000419899 12 1 -0.000367911 -0.000106068 0.000086040 13 1 0.000183052 0.000162522 -0.000045899 14 1 -0.000084676 -0.000161947 0.001047923 15 8 -0.000161138 0.003292367 -0.000062351 16 1 0.000261161 0.000639225 -0.000548814 17 1 -0.000523193 -0.000225106 -0.000899742 18 8 0.002668437 0.001976805 -0.000730473 19 16 -0.001785304 -0.006092569 0.000695846 ------------------------------------------------------------------- Cartesian Forces: Max 0.006092569 RMS 0.001297280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357432 RMS 0.000634646 Search for a local minimum. Step number 10 out of a maximum of 111 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 5 6 7 8 9 10 DE= -1.42D-04 DEPred=-1.02D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 1.9695D+00 8.9477D-02 Trust test= 1.40D+00 RLast= 2.98D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02124 0.02155 0.02199 0.02285 0.02364 Eigenvalues --- 0.04254 0.05279 0.05459 0.06440 0.07514 Eigenvalues --- 0.07906 0.09857 0.11661 0.12587 0.12863 Eigenvalues --- 0.13245 0.15983 0.16000 0.16008 0.16128 Eigenvalues --- 0.16451 0.22002 0.22643 0.24444 0.24757 Eigenvalues --- 0.25619 0.28214 0.33651 0.33685 0.33744 Eigenvalues --- 0.33803 0.37230 0.37230 0.37277 0.39611 Eigenvalues --- 0.39828 0.40474 0.41570 0.42881 0.45296 Eigenvalues --- 0.47387 0.48455 0.55523 0.60140 0.72429 Eigenvalues --- 2.46805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.26460752D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69774 -0.69774 Iteration 1 RMS(Cart)= 0.00299109 RMS(Int)= 0.00001400 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62667 0.00063 0.00008 0.00113 0.00122 2.62789 R2 2.65053 -0.00017 -0.00073 0.00024 -0.00050 2.65003 R3 2.05631 -0.00006 -0.00030 0.00001 -0.00030 2.05601 R4 2.66411 -0.00007 -0.00021 0.00000 -0.00022 2.66390 R5 2.05971 -0.00010 -0.00020 -0.00014 -0.00034 2.05937 R6 2.64750 -0.00024 0.00012 0.00008 0.00020 2.64770 R7 2.83319 -0.00090 -0.00118 -0.00062 -0.00179 2.83140 R8 2.67276 -0.00016 -0.00035 -0.00022 -0.00057 2.67219 R9 2.80188 -0.00095 0.00105 -0.00087 0.00017 2.80205 R10 2.62568 0.00068 0.00020 0.00114 0.00134 2.62702 R11 2.05933 -0.00017 -0.00013 -0.00035 -0.00047 2.05886 R12 2.05767 -0.00004 -0.00036 0.00009 -0.00027 2.05740 R13 2.10031 -0.00078 -0.00029 -0.00145 -0.00175 2.09856 R14 2.69781 -0.00057 0.00309 -0.00045 0.00265 2.70046 R15 2.10034 -0.00078 -0.00029 -0.00145 -0.00174 2.09860 R16 2.09892 -0.00094 0.00158 -0.00210 -0.00052 2.09839 R17 2.09890 -0.00094 0.00157 -0.00211 -0.00053 2.09837 R18 3.53080 0.00229 -0.00313 0.00385 0.00071 3.53151 R19 2.99649 -0.00254 -0.01548 -0.00054 -0.01601 2.98047 R20 2.70430 0.00336 0.00118 0.00173 0.00292 2.70722 A1 2.08761 -0.00017 0.00030 -0.00061 -0.00031 2.08730 A2 2.10265 -0.00015 0.00035 -0.00107 -0.00072 2.10193 A3 2.09292 0.00032 -0.00066 0.00169 0.00103 2.09395 A4 2.11057 0.00002 -0.00028 0.00023 -0.00005 2.11052 A5 2.08924 -0.00024 0.00006 -0.00117 -0.00111 2.08813 A6 2.08337 0.00022 0.00022 0.00094 0.00116 2.08454 A7 2.08916 0.00014 -0.00015 0.00043 0.00028 2.08944 A8 2.03390 -0.00048 0.00026 -0.00146 -0.00120 2.03270 A9 2.16013 0.00034 -0.00011 0.00102 0.00092 2.16105 A10 2.07345 0.00001 0.00045 -0.00048 -0.00002 2.07343 A11 2.17035 0.00080 -0.00124 0.00361 0.00235 2.17271 A12 2.03938 -0.00081 0.00079 -0.00313 -0.00233 2.03705 A13 2.11387 0.00004 -0.00052 0.00047 -0.00005 2.11382 A14 2.07866 0.00034 0.00025 0.00144 0.00169 2.08035 A15 2.09066 -0.00038 0.00027 -0.00191 -0.00164 2.08902 A16 2.09171 -0.00004 0.00020 -0.00004 0.00015 2.09187 A17 2.09088 0.00027 -0.00064 0.00152 0.00088 2.09175 A18 2.10060 -0.00023 0.00045 -0.00148 -0.00103 2.09956 A19 1.93839 0.00040 0.00292 0.00135 0.00423 1.94262 A20 2.02379 -0.00111 -0.00449 -0.00431 -0.00878 2.01502 A21 1.93834 0.00040 0.00291 0.00135 0.00423 1.94257 A22 1.82985 0.00010 -0.00072 -0.00043 -0.00115 1.82870 A23 1.89565 0.00013 -0.00003 0.00272 0.00265 1.89830 A24 1.82956 0.00009 -0.00077 -0.00047 -0.00124 1.82832 A25 1.92353 0.00026 -0.00271 0.00149 -0.00121 1.92232 A26 1.92364 0.00027 -0.00268 0.00149 -0.00118 1.92246 A27 2.08606 -0.00143 0.00032 -0.00431 -0.00401 2.08205 A28 1.82736 -0.00041 0.00009 -0.00240 -0.00234 1.82502 A29 1.84227 0.00071 0.00266 0.00193 0.00459 1.84686 A30 1.84210 0.00071 0.00263 0.00190 0.00453 1.84663 A31 2.36890 0.00164 0.00703 0.00435 0.01140 2.38030 A32 1.75714 -0.00024 -0.00152 -0.00036 -0.00189 1.75525 A33 1.71444 0.00084 0.00294 0.00032 0.00327 1.71771 A34 2.81160 -0.00060 -0.00143 0.00004 -0.00139 2.81021 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 D6 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D7 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D9 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D10 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D11 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D12 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 D13 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D14 -3.14147 0.00000 0.00004 0.00002 0.00006 -3.14140 D15 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14158 D16 0.00012 0.00000 0.00004 0.00003 0.00007 0.00019 D17 1.05602 0.00036 0.00201 0.00274 0.00477 1.06079 D18 -3.14113 0.00000 0.00011 0.00013 0.00023 -3.14090 D19 -1.05551 -0.00035 -0.00187 -0.00254 -0.00443 -1.05995 D20 -2.08557 0.00036 0.00201 0.00274 0.00477 -2.08080 D21 0.00047 0.00000 0.00010 0.00013 0.00023 0.00070 D22 2.08609 -0.00035 -0.00188 -0.00254 -0.00444 2.08165 D23 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D24 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D25 3.14148 0.00000 -0.00003 -0.00001 -0.00005 3.14143 D26 -0.00009 0.00000 -0.00003 -0.00002 -0.00005 -0.00014 D27 2.13666 0.00009 0.00137 0.00046 0.00183 2.13849 D28 -2.13817 -0.00010 -0.00166 -0.00073 -0.00238 -2.14055 D29 -0.00082 -0.00001 -0.00015 -0.00015 -0.00030 -0.00113 D30 -1.00479 0.00009 0.00140 0.00047 0.00187 -1.00293 D31 1.00356 -0.00010 -0.00163 -0.00071 -0.00234 1.00121 D32 3.14090 0.00000 -0.00012 -0.00014 -0.00026 3.14064 D33 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14156 D36 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D37 -0.00029 0.00000 -0.00016 -0.00016 -0.00031 -0.00061 D38 2.14388 -0.00011 0.00019 -0.00147 -0.00126 2.14262 D39 -2.14418 0.00011 -0.00046 0.00118 0.00071 -2.14348 D40 0.00082 0.00000 0.00010 0.00012 0.00021 0.00103 D41 3.14011 -0.00001 -0.00021 -0.00018 -0.00039 3.13972 D42 -2.17615 0.00006 0.00121 -0.00047 0.00075 -2.17539 D43 0.96314 0.00004 0.00091 -0.00077 0.00015 0.96329 D44 2.17779 -0.00005 -0.00100 0.00067 -0.00033 2.17745 D45 -0.96611 -0.00007 -0.00130 0.00037 -0.00094 -0.96705 D46 -0.00031 0.00000 0.00006 0.00003 0.00009 -0.00021 D47 -3.13487 0.00004 0.00095 0.00096 0.00190 -3.13296 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.015862 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-6.073465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784248 -0.032197 0.620377 2 6 0 -4.744552 -0.932680 0.415491 3 6 0 -3.444396 -0.480971 0.110962 4 6 0 -3.192040 0.893690 0.012430 5 6 0 -4.257906 1.798760 0.223029 6 6 0 -5.537146 1.344756 0.522966 7 1 0 -2.661715 -2.206284 -0.936849 8 1 0 -6.784699 -0.389664 0.855006 9 1 0 -4.935712 -2.002896 0.491001 10 6 0 -2.400631 -1.536944 -0.090057 11 6 0 -1.868592 1.483941 -0.301789 12 1 0 -4.068911 2.869117 0.147963 13 1 0 -6.348087 2.053436 0.682579 14 1 0 -1.940392 2.123864 -1.206433 15 8 0 -1.090705 -1.055154 -0.396770 16 1 0 -2.268501 -2.152852 0.824535 17 1 0 -1.557503 2.177977 0.507249 18 8 0 0.583635 1.354408 -0.848012 19 16 0 -0.408944 0.353625 -0.591961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390618 0.000000 3 C 2.436351 1.409675 0.000000 4 C 2.818938 2.430716 1.401101 0.000000 5 C 2.416611 2.781121 2.423124 1.414063 0.000000 6 C 1.402336 2.413809 2.807602 2.442055 1.390158 7 H 4.111183 2.790895 2.164995 3.285150 4.464697 8 H 1.087996 2.156442 3.423384 3.906934 3.401952 9 H 2.149513 1.089773 2.164418 3.414620 3.870893 10 C 3.770656 2.472788 1.498311 2.558284 3.830720 11 C 4.299003 3.824355 2.552333 1.482783 2.466448 12 H 3.403407 3.870623 3.408002 2.165545 1.089504 13 H 2.161399 3.399934 3.896330 3.428520 2.155204 14 H 4.770855 4.453808 3.283706 2.136721 2.742248 15 O 4.910232 3.745045 2.475347 2.895004 4.308148 16 H 4.110880 2.790513 2.164971 3.285401 4.464838 17 H 4.771063 4.454424 3.284420 2.136809 2.741672 18 O 6.680477 5.934373 4.529159 3.899787 4.978463 19 S 5.523814 4.633253 3.225620 2.898721 4.191317 6 7 8 9 10 6 C 0.000000 7 H 4.796775 0.000000 8 H 2.162140 4.848696 0.000000 9 H 3.401399 2.692802 2.480680 0.000000 10 C 4.303222 1.110511 4.629196 2.642229 0.000000 11 C 3.762696 3.827545 5.386713 4.711026 3.074678 12 H 2.149423 5.377426 4.300589 4.960396 4.717329 13 H 1.088728 5.861493 2.487790 4.299457 5.391680 14 H 4.066260 4.398086 5.833923 5.374324 3.854819 15 O 5.135789 2.021102 5.867827 4.058378 1.429020 16 H 4.796691 1.805531 4.848279 2.692164 1.110531 17 H 4.065965 4.746204 5.834149 5.375152 3.855941 18 O 6.272451 4.818580 7.761082 6.597547 4.223772 19 S 5.340774 3.427398 6.580004 5.217051 2.791590 11 12 13 14 15 11 C 0.000000 12 H 2.638635 0.000000 13 H 4.621600 2.479071 0.000000 14 H 1.110421 2.630662 4.795946 0.000000 15 O 2.657280 4.956446 6.202290 3.388757 0.000000 16 H 3.828159 5.377676 5.861402 4.745817 2.020824 17 H 1.110408 2.629436 4.795409 1.756770 3.389439 18 O 2.515662 4.993245 7.133030 2.662938 2.968674 19 S 1.868793 4.502283 6.307712 2.420053 1.577199 16 17 18 19 16 H 0.000000 17 H 4.400258 0.000000 18 O 4.820059 2.664483 0.000000 19 S 3.427366 2.419858 1.432599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275547 0.237468 -0.000158 2 6 0 2.240675 1.166370 -0.000387 3 6 0 0.893789 0.750341 -0.000276 4 6 0 0.589319 -0.617278 0.000055 5 6 0 1.650844 -1.551484 0.000288 6 6 0 2.976387 -1.132586 0.000191 7 1 0 -0.052860 2.475154 -0.903646 8 1 0 4.312286 0.567479 -0.000250 9 1 0 2.472275 2.231249 -0.000659 10 6 0 -0.140047 1.834831 -0.000530 11 6 0 -0.786112 -1.171204 -0.000033 12 1 0 1.421450 -2.616564 0.000525 13 1 0 3.783352 -1.863432 0.000370 14 1 0 -0.931221 -1.834257 -0.878862 15 8 0 -1.497746 1.389013 0.000487 16 1 0 -0.052247 2.476094 0.901885 17 1 0 -0.930998 -1.835459 0.877907 18 8 0 -3.294071 -0.974508 -0.001931 19 16 0 -2.243120 -0.000941 0.001212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3660507 0.6602297 0.5195848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7293340230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000184 Ang= -0.02 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) = -0.448349737927E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9987 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 -0.000293468 0.000483943 0.000051064 2 6 0.000464783 -0.000216214 -0.000094718 3 6 0.000044834 0.000285876 -0.000020250 4 6 0.001026259 -0.000877242 -0.000204207 5 6 0.000555200 0.000153441 -0.000125726 6 6 -0.000356056 -0.000391024 0.000091704 7 1 0.000168602 0.000482540 0.000234369 8 1 0.000063949 -0.000150131 -0.000009929 9 1 -0.000113880 0.000066619 0.000023438 10 6 -0.000090455 -0.001220514 0.000015019 11 6 -0.002274160 0.002795393 0.000412186 12 1 -0.000231771 -0.000028875 0.000052963 13 1 0.000094604 0.000148705 -0.000025734 14 1 0.000201443 -0.000296780 0.000840763 15 8 -0.000448604 0.000341481 0.000092031 16 1 0.000048964 0.000460345 -0.000314073 17 1 -0.000174192 -0.000350562 -0.000825008 18 8 0.001391036 0.001163582 -0.000435848 19 16 -0.000077087 -0.002850582 0.000241959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850582 RMS 0.000752316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015193 RMS 0.000368022 Search for a local minimum. Step number 11 out of a maximum of 111 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 5 6 7 8 9 10 11 DE= -7.89D-05 DEPred=-6.07D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.9695D+00 8.2557D-02 Trust test= 1.30D+00 RLast= 2.75D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02123 0.02154 0.02199 0.02286 0.02369 Eigenvalues --- 0.04243 0.05259 0.05478 0.06472 0.07116 Eigenvalues --- 0.07916 0.10442 0.12135 0.12564 0.13121 Eigenvalues --- 0.13207 0.14709 0.16000 0.16003 0.16052 Eigenvalues --- 0.16418 0.22000 0.22662 0.24431 0.24764 Eigenvalues --- 0.25571 0.26440 0.33652 0.33685 0.33725 Eigenvalues --- 0.33806 0.37230 0.37230 0.37260 0.39291 Eigenvalues --- 0.39814 0.40677 0.41701 0.42779 0.44856 Eigenvalues --- 0.46994 0.48454 0.54066 0.60877 0.63147 Eigenvalues --- 2.43886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.18797728D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22920 -2.05608 0.82688 Iteration 1 RMS(Cart)= 0.00203924 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62789 0.00023 0.00140 -0.00050 0.00090 2.62878 R2 2.65003 -0.00026 0.00026 -0.00174 -0.00148 2.64855 R3 2.05601 -0.00001 0.00000 -0.00025 -0.00025 2.05576 R4 2.66390 -0.00008 -0.00001 -0.00042 -0.00044 2.66346 R5 2.05937 -0.00004 -0.00018 -0.00006 -0.00024 2.05913 R6 2.64770 -0.00003 0.00010 -0.00039 -0.00030 2.64740 R7 2.83140 -0.00018 -0.00080 0.00062 -0.00019 2.83121 R8 2.67219 0.00004 -0.00028 0.00064 0.00035 2.67255 R9 2.80205 -0.00055 -0.00104 0.00016 -0.00087 2.80118 R10 2.62702 0.00024 0.00141 -0.00042 0.00099 2.62801 R11 2.05886 -0.00007 -0.00043 0.00013 -0.00030 2.05856 R12 2.05740 0.00002 0.00009 -0.00015 -0.00006 2.05734 R13 2.09856 -0.00051 -0.00180 -0.00022 -0.00202 2.09654 R14 2.70046 -0.00046 -0.00040 0.00024 -0.00018 2.70028 R15 2.09860 -0.00051 -0.00180 -0.00022 -0.00201 2.09659 R16 2.09839 -0.00087 -0.00252 -0.00071 -0.00323 2.09516 R17 2.09837 -0.00087 -0.00252 -0.00071 -0.00323 2.09514 R18 3.53151 0.00202 0.00458 0.00220 0.00678 3.53829 R19 2.98047 -0.00022 -0.00134 -0.00141 -0.00276 2.97772 R20 2.70722 0.00185 0.00218 0.00097 0.00315 2.71038 A1 2.08730 -0.00010 -0.00074 0.00005 -0.00069 2.08661 A2 2.10193 -0.00012 -0.00130 0.00005 -0.00125 2.10068 A3 2.09395 0.00022 0.00205 -0.00010 0.00194 2.09589 A4 2.11052 0.00010 0.00027 0.00041 0.00068 2.11120 A5 2.08813 -0.00018 -0.00144 -0.00025 -0.00170 2.08644 A6 2.08454 0.00008 0.00117 -0.00016 0.00101 2.08555 A7 2.08944 0.00005 0.00052 -0.00009 0.00043 2.08987 A8 2.03270 -0.00027 -0.00178 0.00036 -0.00142 2.03128 A9 2.16105 0.00022 0.00126 -0.00027 0.00099 2.16203 A10 2.07343 -0.00015 -0.00056 -0.00072 -0.00129 2.07214 A11 2.17271 0.00067 0.00436 0.00041 0.00478 2.17749 A12 2.03705 -0.00051 -0.00380 0.00031 -0.00349 2.03355 A13 2.11382 0.00012 0.00055 0.00041 0.00096 2.11477 A14 2.08035 0.00017 0.00178 0.00015 0.00193 2.08228 A15 2.08902 -0.00030 -0.00233 -0.00056 -0.00289 2.08613 A16 2.09187 -0.00002 -0.00005 -0.00005 -0.00010 2.09177 A17 2.09175 0.00019 0.00184 -0.00007 0.00177 2.09352 A18 2.09956 -0.00017 -0.00179 0.00012 -0.00167 2.09789 A19 1.94262 0.00005 0.00175 -0.00060 0.00116 1.94378 A20 2.01502 -0.00034 -0.00547 0.00057 -0.00492 2.01009 A21 1.94257 0.00006 0.00175 -0.00060 0.00116 1.94373 A22 1.82870 0.00005 -0.00056 0.00010 -0.00046 1.82824 A23 1.89830 0.00016 0.00330 0.00060 0.00391 1.90221 A24 1.82832 0.00004 -0.00062 0.00003 -0.00059 1.82772 A25 1.92232 0.00039 0.00173 0.00149 0.00322 1.92555 A26 1.92246 0.00039 0.00172 0.00150 0.00322 1.92568 A27 2.08205 -0.00103 -0.00531 -0.00080 -0.00609 2.07596 A28 1.82502 -0.00029 -0.00298 0.00013 -0.00283 1.82219 A29 1.84686 0.00030 0.00249 -0.00116 0.00133 1.84818 A30 1.84663 0.00029 0.00246 -0.00120 0.00125 1.84788 A31 2.38030 0.00041 0.00568 -0.00042 0.00525 2.38555 A32 1.75525 0.00007 -0.00052 0.00051 -0.00001 1.75524 A33 1.71771 0.00021 0.00053 -0.00100 -0.00047 1.71724 A34 2.81021 -0.00028 -0.00001 0.00049 0.00047 2.81068 D1 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D3 3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14158 D4 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D6 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D7 -3.14158 0.00000 0.00000 0.00001 0.00002 -3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D9 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D10 3.14158 0.00000 -0.00002 0.00001 0.00000 3.14158 D11 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D12 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D13 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 D14 -3.14140 0.00000 0.00003 0.00003 0.00006 -3.14134 D15 -3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14157 D16 0.00019 0.00000 0.00003 0.00002 0.00006 0.00025 D17 1.06079 0.00014 0.00348 0.00011 0.00358 1.06437 D18 -3.14090 0.00000 0.00016 0.00019 0.00035 -3.14055 D19 -1.05995 -0.00014 -0.00323 0.00017 -0.00305 -1.06300 D20 -2.08080 0.00014 0.00348 0.00012 0.00359 -2.07722 D21 0.00070 0.00001 0.00016 0.00020 0.00035 0.00105 D22 2.08165 -0.00014 -0.00323 0.00018 -0.00304 2.07860 D23 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D24 -3.14157 0.00000 -0.00001 0.00001 0.00000 -3.14157 D25 3.14143 0.00000 -0.00002 -0.00003 -0.00005 3.14138 D26 -0.00014 0.00000 -0.00003 -0.00002 -0.00004 -0.00019 D27 2.13849 -0.00005 0.00062 -0.00114 -0.00051 2.13798 D28 -2.14055 0.00005 -0.00096 0.00074 -0.00022 -2.14078 D29 -0.00113 -0.00001 -0.00020 -0.00022 -0.00042 -0.00154 D30 -1.00293 -0.00005 0.00064 -0.00111 -0.00047 -1.00339 D31 1.00121 0.00005 -0.00094 0.00077 -0.00018 1.00104 D32 3.14064 0.00000 -0.00018 -0.00019 -0.00037 3.14027 D33 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 D34 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D35 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D36 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D37 -0.00061 0.00000 -0.00020 -0.00023 -0.00042 -0.00103 D38 2.14262 -0.00011 -0.00178 -0.00056 -0.00234 2.14028 D39 -2.14348 0.00010 0.00141 0.00016 0.00157 -2.14190 D40 0.00103 0.00001 0.00015 0.00018 0.00033 0.00136 D41 3.13972 -0.00002 -0.00024 -0.00027 -0.00050 3.13921 D42 -2.17539 -0.00003 -0.00050 -0.00024 -0.00075 -2.17615 D43 0.96329 -0.00006 -0.00089 -0.00069 -0.00159 0.96170 D44 2.17745 0.00005 0.00077 0.00058 0.00135 2.17880 D45 -0.96705 0.00003 0.00038 0.00013 0.00052 -0.96653 D46 -0.00021 0.00000 0.00005 0.00004 0.00009 -0.00013 D47 -3.13296 0.00006 0.00121 0.00142 0.00264 -3.13033 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.007847 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-1.651556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784327 -0.032159 0.620404 2 6 0 -4.744108 -0.932739 0.415370 3 6 0 -3.443945 -0.481749 0.110880 4 6 0 -3.190378 0.892514 0.012129 5 6 0 -4.256703 1.797301 0.222881 6 6 0 -5.536692 1.343896 0.522957 7 1 0 -2.661342 -2.206642 -0.937519 8 1 0 -6.784142 -0.391074 0.854912 9 1 0 -4.936819 -2.002526 0.491171 10 6 0 -2.402207 -1.539674 -0.089661 11 6 0 -1.869625 1.487831 -0.301698 12 1 0 -4.070136 2.867963 0.148382 13 1 0 -6.346052 2.054419 0.682186 14 1 0 -1.940281 2.127642 -1.204413 15 8 0 -1.093716 -1.053845 -0.395696 16 1 0 -2.268284 -2.153592 0.824715 17 1 0 -1.558562 2.182130 0.504779 18 8 0 0.585762 1.352180 -0.848826 19 16 0 -0.409488 0.352055 -0.591234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391092 0.000000 3 C 2.437033 1.409443 0.000000 4 C 2.820210 2.430685 1.400945 0.000000 5 C 2.416316 2.779881 2.422228 1.414251 0.000000 6 C 1.401552 2.413055 2.807557 2.443334 1.390681 7 H 4.111999 2.791246 2.164917 3.284278 4.463549 8 H 1.087863 2.156001 3.423262 3.908071 3.402410 9 H 2.148794 1.089645 2.164729 3.414790 3.869525 10 C 3.770348 2.471422 1.498212 2.558732 3.830436 11 C 4.299480 3.825702 2.554986 1.482322 2.463553 12 H 3.401759 3.869219 3.407945 2.166780 1.089346 13 H 2.161750 3.400078 3.896250 3.428889 2.154635 14 H 4.771937 4.455455 3.286324 2.137349 2.740822 15 O 4.906946 3.741370 2.471333 2.889745 4.303040 16 H 4.111542 2.790654 2.164901 3.284709 4.463807 17 H 4.772162 4.456244 3.287260 2.137437 2.739986 18 O 6.682295 5.935197 4.530218 3.900227 4.979574 19 S 5.523094 4.631725 3.224302 2.896462 4.189580 6 7 8 9 10 6 C 0.000000 7 H 4.796557 0.000000 8 H 2.162509 4.848359 0.000000 9 H 3.399911 2.694553 2.478243 0.000000 10 C 4.302938 1.109442 4.627403 2.641184 0.000000 11 C 3.761403 3.831478 5.387068 4.713694 3.081297 12 H 2.147993 5.377314 4.299574 4.958861 4.718677 13 H 1.088697 5.861500 2.490420 4.298980 5.391398 14 H 4.065985 4.401952 5.835044 5.377037 3.860732 15 O 5.131580 2.019892 5.863807 4.056595 1.428928 16 H 4.796454 1.806316 4.847717 2.693539 1.109466 17 H 4.065524 4.749492 5.835294 5.378118 3.862243 18 O 6.274257 4.818378 7.762548 6.599132 4.226950 19 S 5.339793 3.426031 6.578738 5.216548 2.793052 11 12 13 14 15 11 C 0.000000 12 H 2.636206 0.000000 13 H 4.618165 2.475197 0.000000 14 H 1.108713 2.629527 4.793270 0.000000 15 O 2.659133 4.953349 6.197594 3.390067 0.000000 16 H 3.832453 5.377742 5.861388 4.749095 2.019518 17 H 1.108700 2.627810 4.792478 1.752146 3.390939 18 O 2.519262 4.996940 7.133526 2.666210 2.968995 19 S 1.872383 4.503017 6.305746 2.423226 1.575741 16 17 18 19 16 H 0.000000 17 H 4.405059 0.000000 18 O 4.820451 2.668181 0.000000 19 S 3.426120 2.422971 1.434269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275548 0.236384 -0.000169 2 6 0 2.240287 1.165562 -0.000500 3 6 0 0.893354 0.750469 -0.000390 4 6 0 0.587447 -0.616669 0.000032 5 6 0 1.649310 -1.550774 0.000375 6 6 0 2.975664 -1.132710 0.000286 7 1 0 -0.053057 2.474959 -0.904442 8 1 0 4.311733 0.567692 -0.000269 9 1 0 2.473622 2.229931 -0.000854 10 6 0 -0.138173 1.837019 -0.000755 11 6 0 -0.785495 -1.175515 -0.000123 12 1 0 1.422228 -2.616188 0.000686 13 1 0 3.780837 -1.865483 0.000546 14 1 0 -0.931378 -1.838389 -0.876800 15 8 0 -1.494504 1.387353 0.000715 16 1 0 -0.052145 2.476374 0.901874 17 1 0 -0.931055 -1.840032 0.875346 18 8 0 -3.296540 -0.972221 -0.002477 19 16 0 -2.242505 0.000468 0.001593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3656046 0.6603945 0.5196583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7340656606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000188 Ang= 0.02 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) = -0.448678245480E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9987 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 -0.000053060 -0.000110719 0.000015146 2 6 0.000052439 -0.000019859 -0.000007660 3 6 -0.000222939 -0.000072747 0.000050303 4 6 0.000263836 0.000062274 -0.000063863 5 6 0.000047568 -0.000043103 -0.000005150 6 6 0.000033774 0.000131832 -0.000011710 7 1 -0.000035282 0.000078678 0.000019395 8 1 -0.000032271 -0.000053647 0.000008853 9 1 -0.000003808 -0.000031161 0.000001986 10 6 0.000193019 -0.000056782 -0.000097372 11 6 -0.001072005 0.000967617 0.000199674 12 1 0.000009782 0.000011211 -0.000002363 13 1 -0.000011251 0.000063988 0.000000653 14 1 0.000099199 -0.000116800 0.000136964 15 8 0.000293502 -0.000011639 -0.000063776 16 1 -0.000039059 0.000070836 -0.000009870 17 1 0.000031223 -0.000126535 -0.000157464 18 8 0.000203476 0.000047560 -0.000157414 19 16 0.000241857 -0.000791004 0.000143668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072005 RMS 0.000241459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941517 RMS 0.000120994 Search for a local minimum. Step number 12 out of a maximum of 111 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 5 6 7 8 9 10 11 12 DE= -3.29D-05 DEPred=-1.65D-05 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.9695D+00 5.7928D-02 Trust test= 1.99D+00 RLast= 1.93D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02368 Eigenvalues --- 0.04223 0.05140 0.05491 0.06498 0.07259 Eigenvalues --- 0.07968 0.10162 0.12518 0.12534 0.12828 Eigenvalues --- 0.13179 0.14506 0.16000 0.16005 0.16075 Eigenvalues --- 0.16164 0.20581 0.22005 0.22703 0.24437 Eigenvalues --- 0.24756 0.26954 0.33652 0.33682 0.33708 Eigenvalues --- 0.33838 0.35713 0.37230 0.37230 0.37298 Eigenvalues --- 0.39797 0.40596 0.41586 0.42918 0.44898 Eigenvalues --- 0.46774 0.48454 0.52021 0.57062 0.62190 Eigenvalues --- 2.44637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.56173578D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28695 -0.37029 0.11671 -0.03338 Iteration 1 RMS(Cart)= 0.00052804 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62878 0.00005 0.00016 0.00009 0.00025 2.62903 R2 2.64855 0.00020 -0.00042 0.00072 0.00030 2.64885 R3 2.05576 0.00005 -0.00006 0.00017 0.00010 2.05587 R4 2.66346 0.00000 -0.00012 -0.00002 -0.00014 2.66332 R5 2.05913 0.00003 -0.00005 0.00011 0.00006 2.05919 R6 2.64740 0.00013 -0.00010 0.00031 0.00021 2.64762 R7 2.83121 0.00014 0.00004 0.00029 0.00033 2.83154 R8 2.67255 -0.00005 0.00013 -0.00027 -0.00014 2.67241 R9 2.80118 -0.00019 -0.00021 -0.00034 -0.00055 2.80063 R10 2.62801 0.00002 0.00018 0.00001 0.00019 2.62820 R11 2.05856 0.00001 -0.00005 0.00005 0.00000 2.05857 R12 2.05734 0.00005 -0.00001 0.00015 0.00013 2.05747 R13 2.09654 -0.00005 -0.00045 0.00004 -0.00040 2.09614 R14 2.70028 -0.00001 -0.00012 0.00017 0.00005 2.70033 R15 2.09659 -0.00005 -0.00045 0.00005 -0.00040 2.09619 R16 2.09516 -0.00019 -0.00081 -0.00016 -0.00097 2.09420 R17 2.09514 -0.00019 -0.00081 -0.00016 -0.00097 2.09417 R18 3.53829 0.00094 0.00174 0.00108 0.00282 3.54111 R19 2.97772 -0.00023 -0.00020 -0.00090 -0.00110 2.97662 R20 2.71038 0.00020 0.00072 0.00029 0.00101 2.71138 A1 2.08661 -0.00003 -0.00016 -0.00006 -0.00022 2.08640 A2 2.10068 -0.00003 -0.00028 -0.00011 -0.00039 2.10029 A3 2.09589 0.00006 0.00044 0.00017 0.00061 2.09650 A4 2.11120 0.00000 0.00019 -0.00013 0.00006 2.11126 A5 2.08644 0.00000 -0.00039 0.00019 -0.00020 2.08624 A6 2.08555 0.00000 0.00020 -0.00006 0.00014 2.08569 A7 2.08987 0.00002 0.00009 0.00015 0.00024 2.09011 A8 2.03128 -0.00003 -0.00030 0.00005 -0.00024 2.03104 A9 2.16203 0.00001 0.00020 -0.00020 0.00000 2.16204 A10 2.07214 -0.00001 -0.00035 0.00004 -0.00030 2.07184 A11 2.17749 0.00006 0.00112 -0.00006 0.00105 2.17855 A12 2.03355 -0.00005 -0.00077 0.00002 -0.00075 2.03280 A13 2.11477 0.00003 0.00025 0.00001 0.00027 2.11504 A14 2.08228 -0.00002 0.00042 -0.00032 0.00010 2.08238 A15 2.08613 -0.00001 -0.00068 0.00031 -0.00037 2.08576 A16 2.09177 -0.00001 -0.00003 -0.00002 -0.00005 2.09172 A17 2.09352 0.00005 0.00040 0.00014 0.00055 2.09407 A18 2.09789 -0.00004 -0.00037 -0.00013 -0.00050 2.09739 A19 1.94378 -0.00009 0.00012 -0.00048 -0.00036 1.94341 A20 2.01009 0.00018 -0.00090 0.00065 -0.00024 2.00985 A21 1.94373 -0.00009 0.00012 -0.00048 -0.00036 1.94337 A22 1.82824 -0.00002 -0.00007 0.00017 0.00010 1.82834 A23 1.90221 0.00006 0.00090 0.00011 0.00101 1.90321 A24 1.82772 -0.00003 -0.00010 0.00009 -0.00002 1.82771 A25 1.92555 0.00013 0.00090 0.00044 0.00134 1.92688 A26 1.92568 0.00013 0.00090 0.00046 0.00135 1.92703 A27 2.07596 -0.00022 -0.00140 -0.00020 -0.00159 2.07437 A28 1.82219 -0.00003 -0.00061 0.00040 -0.00022 1.82197 A29 1.84818 0.00000 0.00013 -0.00051 -0.00038 1.84780 A30 1.84788 0.00000 0.00011 -0.00056 -0.00046 1.84743 A31 2.38555 -0.00017 0.00089 -0.00070 0.00019 2.38574 A32 1.75524 0.00014 0.00008 0.00050 0.00059 1.75583 A33 1.71724 0.00010 -0.00027 0.00005 -0.00022 1.71702 A34 2.81068 -0.00024 0.00018 -0.00056 -0.00037 2.81031 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D14 -3.14134 0.00000 0.00001 0.00003 0.00005 -3.14129 D15 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D16 0.00025 0.00000 0.00001 0.00002 0.00003 0.00028 D17 1.06437 -0.00002 0.00073 -0.00009 0.00063 1.06500 D18 -3.14055 0.00001 0.00009 0.00023 0.00032 -3.14023 D19 -1.06300 0.00003 -0.00060 0.00045 -0.00015 -1.06314 D20 -2.07722 -0.00002 0.00073 -0.00008 0.00065 -2.07657 D21 0.00105 0.00001 0.00009 0.00024 0.00033 0.00138 D22 2.07860 0.00003 -0.00059 0.00046 -0.00014 2.07847 D23 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 3.14138 0.00000 -0.00001 -0.00003 -0.00004 3.14134 D26 -0.00019 0.00000 -0.00001 -0.00003 -0.00004 -0.00022 D27 2.13798 -0.00006 -0.00023 -0.00074 -0.00098 2.13700 D28 -2.14078 0.00005 0.00006 0.00026 0.00032 -2.14046 D29 -0.00154 -0.00001 -0.00010 -0.00027 -0.00038 -0.00192 D30 -1.00339 -0.00006 -0.00022 -0.00071 -0.00094 -1.00433 D31 1.00104 0.00005 0.00007 0.00029 0.00036 1.00140 D32 3.14027 -0.00001 -0.00009 -0.00024 -0.00033 3.13993 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14155 0.00000 0.00000 0.00000 -0.00001 3.14154 D36 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D37 -0.00103 0.00000 -0.00010 -0.00027 -0.00037 -0.00140 D38 2.14028 -0.00003 -0.00056 -0.00035 -0.00090 2.13937 D39 -2.14190 0.00002 0.00037 -0.00012 0.00025 -2.14166 D40 0.00136 0.00001 0.00008 0.00023 0.00031 0.00168 D41 3.13921 -0.00002 -0.00012 -0.00033 -0.00045 3.13876 D42 -2.17615 -0.00001 -0.00022 0.00022 -0.00001 -2.17615 D43 0.96170 -0.00004 -0.00042 -0.00034 -0.00077 0.96093 D44 2.17880 0.00003 0.00037 0.00021 0.00058 2.17939 D45 -0.96653 0.00000 0.00017 -0.00034 -0.00018 -0.96671 D46 -0.00013 0.00000 0.00002 0.00004 0.00006 -0.00007 D47 -3.13033 0.00007 0.00064 0.00172 0.00236 -3.12796 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.002234 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-2.530182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784481 -0.032402 0.620459 2 6 0 -4.744023 -0.932891 0.415341 3 6 0 -3.443976 -0.481779 0.110884 4 6 0 -3.190205 0.892561 0.012119 5 6 0 -4.256619 1.797114 0.222926 6 6 0 -5.536746 1.343800 0.523025 7 1 0 -2.661456 -2.206165 -0.937854 8 1 0 -6.784149 -0.391909 0.854945 9 1 0 -4.936777 -2.002705 0.491125 10 6 0 -2.402266 -1.539970 -0.089685 11 6 0 -1.870267 1.489014 -0.301604 12 1 0 -4.070336 2.867832 0.148514 13 1 0 -6.345744 2.054860 0.682181 14 1 0 -1.939860 2.128194 -1.204221 15 8 0 -1.093712 -1.053976 -0.395304 16 1 0 -2.268627 -2.153480 0.824752 17 1 0 -1.558492 2.183126 0.504055 18 8 0 0.586286 1.351357 -0.849265 19 16 0 -0.409593 0.351351 -0.590674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391225 0.000000 3 C 2.437124 1.409368 0.000000 4 C 2.820621 2.430887 1.401059 0.000000 5 C 2.416511 2.779840 2.422044 1.414176 0.000000 6 C 1.401713 2.413157 2.807540 2.443541 1.390783 7 H 4.111797 2.790959 2.164647 3.283920 4.462981 8 H 1.087917 2.155928 3.423223 3.908535 3.402892 9 H 2.148819 1.089679 2.164776 3.415044 3.869518 10 C 3.770470 2.471320 1.498385 2.558988 3.830468 11 C 4.299533 3.825978 2.555529 1.482031 2.462668 12 H 3.401820 3.869178 3.407878 2.166778 1.089346 13 H 2.162287 3.400495 3.896302 3.428899 2.154482 14 H 4.772709 4.456069 3.286918 2.137670 2.741119 15 O 4.907007 3.741201 2.471312 2.889687 4.302896 16 H 4.111197 2.790169 2.164634 3.284517 4.463351 17 H 4.772955 4.457021 3.288062 2.137767 2.740060 18 O 6.682930 5.935420 4.530484 3.900559 4.980163 19 S 5.523001 4.631267 3.223937 2.896217 4.189486 6 7 8 9 10 6 C 0.000000 7 H 4.796218 0.000000 8 H 2.163070 4.847912 0.000000 9 H 3.400011 2.694525 2.477864 0.000000 10 C 4.303081 1.109228 4.627231 2.641062 0.000000 11 C 3.760873 3.832119 5.387180 4.714234 3.082641 12 H 2.147857 5.376855 4.299969 4.958854 4.718889 13 H 1.088768 5.861299 2.491731 4.299479 5.391623 14 H 4.066477 4.402081 5.835942 5.377736 3.861533 15 O 5.131590 2.019832 5.863662 4.056476 1.428954 16 H 4.796104 1.806619 4.847059 2.693152 1.109256 17 H 4.065874 4.749895 5.836216 5.379048 3.863409 18 O 6.274930 4.817845 7.763157 6.599288 4.227076 19 S 5.339755 3.425246 6.578542 5.216059 2.792639 11 12 13 14 15 11 C 0.000000 12 H 2.635156 0.000000 13 H 4.617133 2.474512 0.000000 14 H 1.108202 2.629806 4.793298 0.000000 15 O 2.660567 4.953444 6.197555 3.390652 0.000000 16 H 3.833423 5.377455 5.861172 4.749480 2.019374 17 H 1.108189 2.627658 4.792282 1.751189 3.391711 18 O 2.520622 4.997938 7.133953 2.666624 2.968855 19 S 1.873875 4.503345 6.305553 2.423908 1.575161 16 17 18 19 16 H 0.000000 17 H 4.406052 0.000000 18 O 4.820451 2.668968 0.000000 19 S 3.425437 2.423593 1.434801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275659 0.236729 -0.000170 2 6 0 2.240061 1.165730 -0.000592 3 6 0 0.893282 0.750392 -0.000492 4 6 0 0.587293 -0.616844 0.000007 5 6 0 1.649344 -1.550622 0.000442 6 6 0 2.975798 -1.132534 0.000368 7 1 0 -0.053264 2.474245 -0.904968 8 1 0 4.311681 0.568726 -0.000262 9 1 0 2.473341 2.230145 -0.001007 10 6 0 -0.138313 1.837115 -0.000967 11 6 0 -0.784813 -1.176970 -0.000204 12 1 0 1.422651 -2.616119 0.000813 13 1 0 3.780653 -1.865762 0.000703 14 1 0 -0.931611 -1.839224 -0.876550 15 8 0 -1.494580 1.387176 0.000907 16 1 0 -0.052087 2.476097 0.901649 17 1 0 -0.931205 -1.841277 0.874638 18 8 0 -3.297075 -0.971870 -0.002961 19 16 0 -2.242299 0.000797 0.001941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3652889 0.6603775 0.5196314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7243411338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000012 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) = -0.448712613137E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9987 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 0.000054760 0.000007851 -0.000012602 2 6 -0.000049406 0.000061231 0.000013879 3 6 -0.000082674 -0.000046299 0.000017456 4 6 0.000059542 0.000054246 -0.000018814 5 6 -0.000136235 -0.000041103 0.000037286 6 6 0.000040089 -0.000017874 -0.000008535 7 1 -0.000037439 -0.000018329 -0.000023919 8 1 -0.000004417 0.000017304 0.000000353 9 1 0.000010232 -0.000013731 -0.000001844 10 6 0.000094534 0.000161544 -0.000093824 11 6 -0.000508883 0.000367027 0.000091485 12 1 0.000025432 0.000018632 -0.000006257 13 1 -0.000012337 -0.000016036 0.000003222 14 1 0.000030481 -0.000038741 -0.000037924 15 8 0.000235165 -0.000077145 -0.000049835 16 1 -0.000020926 -0.000024812 0.000035397 17 1 0.000042316 -0.000036780 0.000024257 18 8 -0.000207893 -0.000303354 -0.000076015 19 16 0.000467660 -0.000053631 0.000106233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508883 RMS 0.000128906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520375 RMS 0.000075054 Search for a local minimum. Step number 13 out of a maximum of 111 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 5 6 7 8 9 10 11 12 13 DE= -3.44D-06 DEPred=-2.53D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-03 DXNew= 1.9695D+00 1.8023D-02 Trust test= 1.36D+00 RLast= 6.01D-03 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01801 0.01816 0.01824 0.02009 0.02019 Eigenvalues --- 0.02123 0.02154 0.02198 0.02282 0.02337 Eigenvalues --- 0.04002 0.04636 0.05489 0.06501 0.07463 Eigenvalues --- 0.07573 0.10067 0.11319 0.12491 0.12624 Eigenvalues --- 0.13175 0.15272 0.16000 0.16004 0.16125 Eigenvalues --- 0.16185 0.20332 0.22005 0.22774 0.24448 Eigenvalues --- 0.24832 0.27264 0.32622 0.33652 0.33691 Eigenvalues --- 0.33762 0.33834 0.37230 0.37230 0.37296 Eigenvalues --- 0.39825 0.40414 0.41657 0.43250 0.44533 Eigenvalues --- 0.45832 0.47782 0.48459 0.55913 0.63276 Eigenvalues --- 2.51020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.59057873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68260 -0.58709 -0.37934 0.46336 -0.17953 Iteration 1 RMS(Cart)= 0.00056069 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62903 -0.00004 -0.00007 0.00006 -0.00001 2.62902 R2 2.64885 -0.00005 0.00002 -0.00012 -0.00010 2.64875 R3 2.05587 0.00000 0.00005 -0.00003 0.00002 2.05589 R4 2.66332 0.00000 -0.00013 0.00007 -0.00006 2.66326 R5 2.05919 0.00001 0.00007 0.00000 0.00007 2.05926 R6 2.64762 0.00002 0.00009 -0.00001 0.00008 2.64770 R7 2.83154 0.00009 0.00041 -0.00009 0.00032 2.83185 R8 2.67241 0.00005 0.00001 0.00012 0.00013 2.67254 R9 2.80063 -0.00003 -0.00024 -0.00009 -0.00033 2.80030 R10 2.62820 -0.00005 -0.00010 0.00006 -0.00004 2.62816 R11 2.05857 0.00002 0.00007 0.00003 0.00010 2.05866 R12 2.05747 0.00000 0.00007 -0.00004 0.00003 2.05751 R13 2.09614 0.00004 -0.00005 0.00006 0.00001 2.09615 R14 2.70033 0.00003 0.00006 -0.00008 -0.00002 2.70031 R15 2.09619 0.00004 -0.00004 0.00007 0.00002 2.09621 R16 2.09420 0.00001 -0.00041 0.00007 -0.00034 2.09386 R17 2.09417 0.00001 -0.00041 0.00007 -0.00034 2.09383 R18 3.54111 0.00052 0.00157 0.00045 0.00202 3.54313 R19 2.97662 -0.00012 -0.00045 0.00011 -0.00033 2.97629 R20 2.71138 -0.00034 0.00046 -0.00018 0.00028 2.71166 A1 2.08640 0.00002 -0.00005 0.00003 -0.00001 2.08638 A2 2.10029 0.00001 -0.00009 0.00009 0.00000 2.10029 A3 2.09650 -0.00003 0.00014 -0.00012 0.00001 2.09652 A4 2.11126 0.00001 0.00005 0.00002 0.00007 2.11133 A5 2.08624 0.00001 0.00004 -0.00002 0.00001 2.08625 A6 2.08569 -0.00002 -0.00008 0.00000 -0.00008 2.08561 A7 2.09011 -0.00003 0.00009 -0.00005 0.00004 2.09015 A8 2.03104 0.00000 0.00010 -0.00018 -0.00008 2.03096 A9 2.16204 0.00003 -0.00019 0.00023 0.00004 2.16208 A10 2.07184 -0.00002 -0.00021 0.00001 -0.00020 2.07164 A11 2.17855 -0.00006 0.00019 -0.00009 0.00010 2.17865 A12 2.03280 0.00008 0.00002 0.00007 0.00009 2.03290 A13 2.11504 0.00001 0.00016 -0.00001 0.00015 2.11519 A14 2.08238 -0.00003 -0.00016 -0.00003 -0.00019 2.08219 A15 2.08576 0.00002 0.00000 0.00004 0.00005 2.08581 A16 2.09172 0.00000 -0.00003 -0.00001 -0.00004 2.09168 A17 2.09407 -0.00002 0.00013 -0.00012 0.00001 2.09408 A18 2.09739 0.00002 -0.00009 0.00013 0.00003 2.09743 A19 1.94341 -0.00006 -0.00059 0.00004 -0.00055 1.94287 A20 2.00985 0.00017 0.00070 0.00008 0.00078 2.01064 A21 1.94337 -0.00006 -0.00059 0.00004 -0.00055 1.94282 A22 1.82834 -0.00003 0.00016 -0.00001 0.00015 1.82849 A23 1.90321 0.00001 0.00030 -0.00004 0.00026 1.90347 A24 1.82771 -0.00004 0.00009 -0.00012 -0.00003 1.82767 A25 1.92688 0.00003 0.00087 -0.00010 0.00076 1.92765 A26 1.92703 0.00004 0.00088 -0.00009 0.00079 1.92782 A27 2.07437 -0.00003 -0.00045 -0.00014 -0.00060 2.07377 A28 1.82197 0.00003 0.00027 0.00027 0.00053 1.82250 A29 1.84780 -0.00002 -0.00075 0.00010 -0.00065 1.84715 A30 1.84743 -0.00003 -0.00080 0.00003 -0.00077 1.84665 A31 2.38574 -0.00017 -0.00079 -0.00025 -0.00105 2.38469 A32 1.75583 0.00007 0.00055 0.00017 0.00072 1.75654 A33 1.71702 0.00008 -0.00037 0.00064 0.00027 1.71729 A34 2.81031 -0.00015 -0.00018 -0.00082 -0.00101 2.80930 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D10 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D11 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14156 D12 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D13 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D14 -3.14129 0.00000 0.00003 0.00004 0.00007 -3.14122 D15 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D16 0.00028 0.00000 0.00002 0.00002 0.00004 0.00032 D17 1.06500 -0.00003 -0.00006 0.00023 0.00017 1.06518 D18 -3.14023 0.00001 0.00021 0.00030 0.00051 -3.13972 D19 -1.06314 0.00004 0.00038 0.00023 0.00061 -1.06253 D20 -2.07657 -0.00003 -0.00005 0.00025 0.00020 -2.07637 D21 0.00138 0.00001 0.00022 0.00032 0.00054 0.00192 D22 2.07847 0.00004 0.00039 0.00024 0.00064 2.07911 D23 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D25 3.14134 0.00000 -0.00003 -0.00003 -0.00006 3.14128 D26 -0.00022 0.00000 -0.00002 -0.00003 -0.00005 -0.00027 D27 2.13700 -0.00004 -0.00088 -0.00042 -0.00131 2.13569 D28 -2.14046 0.00003 0.00044 -0.00021 0.00024 -2.14022 D29 -0.00192 -0.00001 -0.00025 -0.00036 -0.00061 -0.00253 D30 -1.00433 -0.00004 -0.00085 -0.00039 -0.00124 -1.00557 D31 1.00140 0.00003 0.00047 -0.00017 0.00030 1.00170 D32 3.13993 -0.00001 -0.00022 -0.00032 -0.00054 3.13939 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D34 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14158 D35 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D36 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 D37 -0.00140 -0.00001 -0.00024 -0.00033 -0.00057 -0.00197 D38 2.13937 0.00000 -0.00043 -0.00024 -0.00067 2.13870 D39 -2.14166 -0.00001 0.00000 -0.00034 -0.00034 -2.14200 D40 0.00168 0.00001 0.00021 0.00032 0.00052 0.00220 D41 3.13876 -0.00002 -0.00030 -0.00043 -0.00073 3.13804 D42 -2.17615 0.00001 0.00002 0.00047 0.00049 -2.17566 D43 0.96093 -0.00002 -0.00048 -0.00027 -0.00076 0.96018 D44 2.17939 0.00001 0.00037 0.00012 0.00049 2.17987 D45 -0.96671 -0.00002 -0.00014 -0.00062 -0.00076 -0.96748 D46 -0.00007 0.00000 0.00003 0.00002 0.00006 -0.00001 D47 -3.12796 0.00009 0.00157 0.00224 0.00381 -3.12415 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.002118 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-8.758642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784530 -0.032542 0.620503 2 6 0 -4.743881 -0.932780 0.415293 3 6 0 -3.443935 -0.481456 0.110863 4 6 0 -3.190319 0.892964 0.012182 5 6 0 -4.257060 1.797209 0.223115 6 6 0 -5.537087 1.343666 0.523189 7 1 0 -2.661606 -2.205399 -0.938253 8 1 0 -6.784127 -0.392294 0.854965 9 1 0 -4.936394 -2.002683 0.490980 10 6 0 -2.402033 -1.539673 -0.089826 11 6 0 -1.870687 1.489657 -0.301548 12 1 0 -4.070900 2.868005 0.148759 13 1 0 -6.346238 2.054565 0.682415 14 1 0 -1.939354 2.127919 -1.204664 15 8 0 -1.093006 -1.054597 -0.394830 16 1 0 -2.269203 -2.153324 0.824648 17 1 0 -1.558197 2.183629 0.503707 18 8 0 0.586912 1.350236 -0.849920 19 16 0 -0.409400 0.350829 -0.589860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391219 0.000000 3 C 2.437138 1.409338 0.000000 4 C 2.820735 2.430925 1.401102 0.000000 5 C 2.416417 2.779706 2.422001 1.414246 0.000000 6 C 1.401659 2.413095 2.807556 2.443683 1.390760 7 H 4.111408 2.790612 2.164408 3.283704 4.462636 8 H 1.087928 2.155931 3.423232 3.908660 3.402825 9 H 2.148852 1.089716 2.164730 3.415083 3.869421 10 C 3.770583 2.471380 1.498552 2.559203 3.830645 11 C 4.299470 3.825874 2.555480 1.481856 2.462649 12 H 3.401800 3.869097 3.407845 2.166764 1.089398 13 H 2.162259 3.400461 3.896337 3.429046 2.154496 14 H 4.773280 4.456177 3.286824 2.137929 2.742205 15 O 4.907738 3.741661 2.472060 2.890911 4.304171 16 H 4.110585 2.789504 2.164400 3.284573 4.463197 17 H 4.773568 4.457399 3.288314 2.138045 2.740787 18 O 6.683524 5.935511 4.530555 3.901255 4.981492 19 S 5.523040 4.630952 3.223680 2.896528 4.190159 6 7 8 9 10 6 C 0.000000 7 H 4.795839 0.000000 8 H 2.163040 4.847490 0.000000 9 H 3.399988 2.694153 2.477893 0.000000 10 C 4.303254 1.109233 4.627294 2.640965 0.000000 11 C 3.760851 3.832021 5.387129 4.714138 3.082855 12 H 2.147909 5.376535 4.299986 4.958810 4.719074 13 H 1.088786 5.860919 2.491714 4.299484 5.391814 14 H 4.067458 4.401166 5.836555 5.377669 3.861109 15 O 5.132668 2.019941 5.864255 4.056495 1.428943 16 H 4.795715 1.806797 4.846306 2.692199 1.109268 17 H 4.066631 4.749771 5.836874 5.379366 3.863588 18 O 6.276053 4.816971 7.763714 6.599014 4.226477 19 S 5.340204 3.424633 6.578517 5.215449 2.791884 11 12 13 14 15 11 C 0.000000 12 H 2.635063 0.000000 13 H 4.617127 2.474599 0.000000 14 H 1.108022 2.631153 4.794484 0.000000 15 O 2.662089 4.954810 6.198692 3.391245 0.000000 16 H 3.833855 5.377423 5.860783 4.749310 2.019348 17 H 1.108008 2.628314 4.793113 1.751261 3.392620 18 O 2.521893 4.999619 7.135314 2.666956 2.968578 19 S 1.874943 4.504255 6.306144 2.424210 1.574984 16 17 18 19 16 H 0.000000 17 H 4.406551 0.000000 18 O 4.820426 2.669896 0.000000 19 S 3.424979 2.423794 1.434951 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275712 0.237509 -0.000164 2 6 0 2.239679 1.166016 -0.000729 3 6 0 0.893097 0.750141 -0.000653 4 6 0 0.587602 -0.617250 -0.000033 5 6 0 1.650232 -1.550475 0.000548 6 6 0 2.976489 -1.131839 0.000498 7 1 0 -0.053729 2.473256 -0.905671 8 1 0 4.311587 0.570000 -0.000246 9 1 0 2.472450 2.230580 -0.001243 10 6 0 -0.138970 1.836647 -0.001315 11 6 0 -0.784079 -1.177956 -0.000338 12 1 0 1.423924 -2.616107 0.001002 13 1 0 3.781688 -1.864717 0.000941 14 1 0 -0.931667 -1.839362 -0.876964 15 8 0 -1.495431 1.387330 0.001202 16 1 0 -0.052135 2.475819 0.901123 17 1 0 -0.931132 -1.842090 0.874295 18 8 0 -3.297519 -0.971676 -0.003737 19 16 0 -2.242247 0.000665 0.002510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3653461 0.6602535 0.5195580 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7107869716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000085 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) = -0.448729212563E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9987 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 0.000036997 -0.000037004 -0.000007286 2 6 -0.000047665 0.000017827 0.000015906 3 6 0.000067365 -0.000016178 -0.000017908 4 6 -0.000066452 0.000052554 0.000008723 5 6 -0.000054990 -0.000015426 0.000019904 6 6 0.000038858 0.000023588 -0.000009569 7 1 -0.000010661 -0.000036904 -0.000020399 8 1 -0.000000704 0.000016270 -0.000000417 9 1 0.000005491 0.000002038 -0.000001166 10 6 -0.000051515 0.000125746 -0.000079401 11 6 -0.000142633 0.000079415 0.000016066 12 1 0.000015720 -0.000002964 -0.000003328 13 1 -0.000004588 -0.000018141 0.000001578 14 1 -0.000017072 -0.000002788 -0.000059427 15 8 0.000057711 0.000000747 -0.000014265 16 1 0.000002918 -0.000046035 0.000021227 17 1 0.000007451 0.000001600 0.000060823 18 8 -0.000420101 -0.000403560 -0.000062342 19 16 0.000583869 0.000259216 0.000131279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583869 RMS 0.000122873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561454 RMS 0.000063580 Search for a local minimum. Step number 14 out of a maximum of 111 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 5 6 7 8 9 10 11 12 13 14 DE= -1.66D-06 DEPred=-8.76D-07 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-03 DXNew= 1.9695D+00 1.7777D-02 Trust test= 1.90D+00 RLast= 5.93D-03 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01667 0.01816 0.01821 0.01940 0.02019 Eigenvalues --- 0.02038 0.02123 0.02154 0.02202 0.02291 Eigenvalues --- 0.02845 0.04420 0.05487 0.06500 0.07063 Eigenvalues --- 0.07788 0.10091 0.12101 0.12484 0.12849 Eigenvalues --- 0.13178 0.14711 0.15998 0.16000 0.16112 Eigenvalues --- 0.16297 0.21998 0.22626 0.22917 0.24453 Eigenvalues --- 0.24584 0.25974 0.33652 0.33684 0.33726 Eigenvalues --- 0.33814 0.34702 0.37230 0.37230 0.37390 Eigenvalues --- 0.39840 0.40380 0.41399 0.41866 0.44148 Eigenvalues --- 0.46031 0.47260 0.48462 0.54388 0.64312 Eigenvalues --- 2.48191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.60111837D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62041 -0.55104 -0.10670 0.03471 0.00261 Iteration 1 RMS(Cart)= 0.00060058 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 -0.00004 -0.00003 -0.00004 -0.00007 2.62895 R2 2.64875 0.00000 0.00001 0.00004 0.00006 2.64881 R3 2.05589 0.00000 0.00003 -0.00001 0.00002 2.05591 R4 2.66326 0.00001 -0.00003 0.00004 0.00001 2.66327 R5 2.05926 0.00000 0.00006 -0.00002 0.00004 2.05931 R6 2.64770 -0.00001 0.00008 -0.00001 0.00007 2.64777 R7 2.83185 -0.00002 0.00023 -0.00012 0.00011 2.83196 R8 2.67254 -0.00001 0.00006 -0.00004 0.00002 2.67255 R9 2.80030 0.00000 -0.00021 -0.00006 -0.00027 2.80004 R10 2.62816 -0.00004 -0.00005 -0.00005 -0.00010 2.62806 R11 2.05866 0.00000 0.00007 -0.00002 0.00005 2.05872 R12 2.05751 -0.00001 0.00003 -0.00002 0.00002 2.05752 R13 2.09615 0.00004 0.00006 0.00005 0.00011 2.09625 R14 2.70031 0.00002 -0.00001 -0.00002 -0.00002 2.70029 R15 2.09621 0.00004 0.00007 0.00006 0.00013 2.09634 R16 2.09386 0.00005 -0.00016 0.00001 -0.00015 2.09371 R17 2.09383 0.00005 -0.00016 0.00001 -0.00015 2.09368 R18 3.54313 0.00021 0.00119 0.00047 0.00166 3.54479 R19 2.97629 -0.00004 -0.00014 -0.00002 -0.00016 2.97613 R20 2.71166 -0.00056 0.00012 -0.00019 -0.00007 2.71159 A1 2.08638 0.00001 0.00000 0.00001 0.00002 2.08640 A2 2.10029 0.00001 0.00002 0.00003 0.00005 2.10033 A3 2.09652 -0.00002 -0.00002 -0.00004 -0.00006 2.09645 A4 2.11133 0.00000 0.00002 -0.00001 0.00001 2.11134 A5 2.08625 0.00001 0.00006 -0.00002 0.00005 2.08629 A6 2.08561 0.00000 -0.00008 0.00003 -0.00005 2.08555 A7 2.09015 -0.00002 0.00002 -0.00003 -0.00001 2.09014 A8 2.03096 -0.00002 -0.00001 -0.00015 -0.00015 2.03081 A9 2.16208 0.00004 -0.00001 0.00018 0.00017 2.16224 A10 2.07164 0.00002 -0.00009 0.00005 -0.00004 2.07160 A11 2.17865 -0.00006 -0.00005 -0.00005 -0.00010 2.17855 A12 2.03290 0.00004 0.00014 0.00000 0.00014 2.03304 A13 2.11519 -0.00001 0.00007 -0.00002 0.00005 2.11524 A14 2.08219 -0.00001 -0.00019 -0.00003 -0.00022 2.08197 A15 2.08581 0.00002 0.00012 0.00005 0.00017 2.08598 A16 2.09168 0.00000 -0.00002 0.00000 -0.00002 2.09166 A17 2.09408 -0.00002 -0.00002 -0.00004 -0.00006 2.09401 A18 2.09743 0.00002 0.00005 0.00004 0.00009 2.09751 A19 1.94287 -0.00001 -0.00042 0.00008 -0.00034 1.94253 A20 2.01064 0.00005 0.00068 0.00000 0.00067 2.01131 A21 1.94282 0.00000 -0.00042 0.00008 -0.00034 1.94248 A22 1.82849 -0.00001 0.00012 0.00006 0.00018 1.82866 A23 1.90347 -0.00002 0.00008 -0.00012 -0.00004 1.90342 A24 1.82767 -0.00002 0.00000 -0.00011 -0.00011 1.82756 A25 1.92765 -0.00002 0.00045 -0.00005 0.00040 1.92805 A26 1.92782 -0.00001 0.00047 -0.00002 0.00044 1.92826 A27 2.07377 0.00001 -0.00024 -0.00011 -0.00036 2.07342 A28 1.82250 0.00003 0.00042 0.00027 0.00070 1.82319 A29 1.84715 0.00000 -0.00049 0.00004 -0.00045 1.84669 A30 1.84665 -0.00001 -0.00057 -0.00007 -0.00064 1.84601 A31 2.38469 -0.00004 -0.00086 -0.00006 -0.00092 2.38377 A32 1.75654 -0.00001 0.00049 0.00004 0.00053 1.75708 A33 1.71729 0.00002 0.00016 0.00012 0.00028 1.71757 A34 2.80930 -0.00001 -0.00066 -0.00018 -0.00085 2.80845 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14155 0.00000 0.00000 0.00000 0.00001 -3.14154 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D10 -3.14158 0.00000 0.00001 0.00002 0.00003 -3.14154 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D12 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 D13 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D14 -3.14122 0.00000 0.00004 0.00006 0.00010 -3.14112 D15 3.14158 0.00000 -0.00001 -0.00002 -0.00004 3.14155 D16 0.00032 0.00000 0.00003 0.00004 0.00006 0.00039 D17 1.06518 -0.00001 0.00001 0.00033 0.00034 1.06552 D18 -3.13972 0.00001 0.00033 0.00047 0.00079 -3.13892 D19 -1.06253 0.00002 0.00050 0.00037 0.00087 -1.06166 D20 -2.07637 -0.00001 0.00002 0.00036 0.00038 -2.07599 D21 0.00192 0.00001 0.00034 0.00049 0.00083 0.00275 D22 2.07911 0.00002 0.00051 0.00040 0.00091 2.08001 D23 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14155 D25 3.14128 0.00000 -0.00004 -0.00005 -0.00009 3.14119 D26 -0.00027 0.00000 -0.00003 -0.00004 -0.00008 -0.00035 D27 2.13569 -0.00002 -0.00087 -0.00064 -0.00151 2.13418 D28 -2.14022 0.00000 0.00018 -0.00035 -0.00017 -2.14039 D29 -0.00253 -0.00001 -0.00039 -0.00056 -0.00095 -0.00348 D30 -1.00557 -0.00001 -0.00082 -0.00059 -0.00141 -1.00699 D31 1.00170 0.00000 0.00022 -0.00030 -0.00007 1.00163 D32 3.13939 -0.00001 -0.00035 -0.00051 -0.00085 3.13854 D33 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 3.14153 0.00000 -0.00001 -0.00001 -0.00002 3.14151 D36 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 D37 -0.00197 -0.00001 -0.00036 -0.00049 -0.00086 -0.00283 D38 2.13870 0.00001 -0.00039 -0.00036 -0.00075 2.13796 D39 -2.14200 -0.00002 -0.00025 -0.00051 -0.00076 -2.14276 D40 0.00220 0.00001 0.00033 0.00050 0.00083 0.00303 D41 3.13804 -0.00003 -0.00046 -0.00065 -0.00112 3.13692 D42 -2.17566 0.00003 0.00033 0.00061 0.00095 -2.17472 D43 0.96018 -0.00001 -0.00046 -0.00054 -0.00101 0.95917 D44 2.17987 0.00000 0.00029 0.00032 0.00062 2.18049 D45 -0.96748 -0.00004 -0.00050 -0.00083 -0.00134 -0.96881 D46 -0.00001 0.00000 0.00004 0.00002 0.00005 0.00004 D47 -3.12415 0.00012 0.00242 0.00350 0.00592 -3.11823 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002372 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-7.221149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784489 -0.032690 0.620544 2 6 0 -4.743710 -0.932698 0.415232 3 6 0 -3.443840 -0.481119 0.110825 4 6 0 -3.190468 0.893392 0.012276 5 6 0 -4.257413 1.797382 0.223331 6 6 0 -5.537308 1.343606 0.523372 7 1 0 -2.661627 -2.204615 -0.938806 8 1 0 -6.784046 -0.392597 0.854985 9 1 0 -4.935988 -2.002673 0.490801 10 6 0 -2.401889 -1.539345 -0.089998 11 6 0 -1.871041 1.490157 -0.301514 12 1 0 -4.071262 2.868211 0.149024 13 1 0 -6.346645 2.054283 0.682694 14 1 0 -1.939077 2.127316 -1.205359 15 8 0 -1.092340 -1.055103 -0.394025 16 1 0 -2.269920 -2.153485 0.824354 17 1 0 -1.558200 2.184252 0.503389 18 8 0 0.587285 1.349204 -0.850805 19 16 0 -0.409069 0.350453 -0.588604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391182 0.000000 3 C 2.437117 1.409344 0.000000 4 C 2.820738 2.430954 1.401139 0.000000 5 C 2.416381 2.779685 2.422009 1.414254 0.000000 6 C 1.401688 2.413100 2.807566 2.443679 1.390707 7 H 4.111095 2.790387 2.164260 3.283577 4.462407 8 H 1.087939 2.155937 3.423243 3.908674 3.402774 9 H 2.148864 1.089737 2.164721 3.415116 3.869421 10 C 3.770525 2.471316 1.498610 2.559399 3.830782 11 C 4.299340 3.825726 2.555318 1.481716 2.462646 12 H 3.401868 3.869104 3.407804 2.166658 1.089426 13 H 2.162253 3.400440 3.896354 3.429079 2.154507 14 H 4.773546 4.456004 3.286425 2.138033 2.743119 15 O 4.908252 3.741976 2.472626 2.892033 4.305286 16 H 4.109927 2.788788 2.164259 3.284864 4.463262 17 H 4.773894 4.457647 3.288456 2.138179 2.741141 18 O 6.683861 5.935439 4.530428 3.901806 4.982543 19 S 5.523040 4.630688 3.223437 2.896898 4.190775 6 7 8 9 10 6 C 0.000000 7 H 4.795558 0.000000 8 H 2.163036 4.847209 0.000000 9 H 3.400033 2.693933 2.477961 0.000000 10 C 4.303310 1.109289 4.627238 2.640769 0.000000 11 C 3.760775 3.831777 5.387010 4.713972 3.082924 12 H 2.147987 5.376245 4.300053 4.958838 4.719161 13 H 1.088794 5.860617 2.491632 4.299496 5.391875 14 H 4.068167 4.399859 5.836841 5.377290 3.860392 15 O 5.133533 2.020105 5.864679 4.056407 1.428930 16 H 4.795420 1.806871 4.845513 2.691082 1.109335 17 H 4.066987 4.749698 5.837228 5.379586 3.863818 18 O 6.276865 4.815890 7.764027 6.598601 4.225837 19 S 5.340568 3.424183 6.578480 5.214913 2.791285 11 12 13 14 15 11 C 0.000000 12 H 2.634955 0.000000 13 H 4.617135 2.474803 0.000000 14 H 1.107943 2.632393 4.795491 0.000000 15 O 2.663322 4.955933 6.199623 3.391610 0.000000 16 H 3.834424 5.377577 5.860466 4.749153 2.019303 17 H 1.107928 2.628469 4.793563 1.751608 3.393493 18 O 2.522886 5.000910 7.136396 2.667147 2.968245 19 S 1.875821 4.504981 6.306666 2.424572 1.574899 16 17 18 19 16 H 0.000000 17 H 4.407439 0.000000 18 O 4.820644 2.671003 0.000000 19 S 3.424751 2.423998 1.434913 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275683 0.238255 -0.000149 2 6 0 2.239297 1.166313 -0.000936 3 6 0 0.892877 0.749895 -0.000903 4 6 0 0.587938 -0.617657 -0.000102 5 6 0 1.650999 -1.550404 0.000705 6 6 0 2.977036 -1.131248 0.000700 7 1 0 -0.054264 2.472263 -0.906658 8 1 0 4.311448 0.571123 -0.000205 9 1 0 2.471589 2.231004 -0.001596 10 6 0 -0.139499 1.836188 -0.001857 11 6 0 -0.783439 -1.178736 -0.000553 12 1 0 1.424936 -2.616117 0.001288 13 1 0 3.782599 -1.863737 0.001313 14 1 0 -0.931571 -1.839147 -0.877737 15 8 0 -1.496138 1.387456 0.001647 16 1 0 -0.052038 2.475918 0.900207 17 1 0 -0.930835 -1.842941 0.873866 18 8 0 -3.297792 -0.971459 -0.004933 19 16 0 -2.242236 0.000502 0.003399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3654037 0.6601654 0.5195075 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7013248595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000076 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) = -0.448740959566E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9987 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 0.000014284 -0.000013675 -0.000002959 2 6 -0.000033253 -0.000005617 0.000015399 3 6 0.000132543 0.000022778 -0.000035138 4 6 -0.000105156 -0.000018545 0.000018676 5 6 -0.000003452 0.000018864 0.000010026 6 6 0.000004786 0.000003130 -0.000001349 7 1 0.000011969 -0.000027587 -0.000007066 8 1 0.000005185 0.000014375 -0.000001727 9 1 0.000000900 0.000011905 -0.000000437 10 6 -0.000132339 0.000035715 -0.000088990 11 6 0.000140003 -0.000105933 -0.000045356 12 1 -0.000001237 -0.000009350 0.000000669 13 1 0.000001530 -0.000016794 0.000000132 14 1 -0.000034981 0.000015897 -0.000042585 15 8 -0.000079463 0.000074428 0.000012212 16 1 0.000018919 -0.000041077 -0.000002016 17 1 -0.000016992 0.000020567 0.000050981 18 8 -0.000500396 -0.000391517 -0.000102926 19 16 0.000577150 0.000412436 0.000222454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577150 RMS 0.000137794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601160 RMS 0.000066647 Search for a local minimum. Step number 15 out of a maximum of 111 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 5 6 7 8 9 10 11 12 13 14 15 DE= -1.17D-06 DEPred=-7.22D-07 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-03 DXNew= 1.9695D+00 2.3146D-02 Trust test= 1.63D+00 RLast= 7.72D-03 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00598 0.01816 0.01819 0.01847 0.02017 Eigenvalues --- 0.02019 0.02123 0.02154 0.02201 0.02289 Eigenvalues --- 0.02599 0.04406 0.05486 0.06500 0.07131 Eigenvalues --- 0.07944 0.09671 0.12470 0.12580 0.13176 Eigenvalues --- 0.13763 0.14135 0.16000 0.16005 0.16094 Eigenvalues --- 0.16163 0.20794 0.22008 0.22721 0.24464 Eigenvalues --- 0.24773 0.28105 0.33652 0.33683 0.33721 Eigenvalues --- 0.33864 0.37032 0.37225 0.37230 0.37526 Eigenvalues --- 0.39825 0.41013 0.41664 0.43707 0.45867 Eigenvalues --- 0.47055 0.48459 0.53943 0.62882 0.65705 Eigenvalues --- 2.29076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.66265808D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.60618 3.48632 -1.74661 -0.25895 0.12542 Iteration 1 RMS(Cart)= 0.00050594 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 -0.00002 0.00001 -0.00008 -0.00007 2.62888 R2 2.64881 -0.00002 -0.00005 0.00013 0.00007 2.64888 R3 2.05591 -0.00001 0.00005 -0.00002 0.00003 2.05594 R4 2.66327 0.00002 -0.00009 0.00007 -0.00002 2.66326 R5 2.05931 -0.00001 0.00010 -0.00004 0.00007 2.05937 R6 2.64777 -0.00004 0.00011 0.00000 0.00011 2.64788 R7 2.83196 -0.00007 0.00049 -0.00026 0.00022 2.83218 R8 2.67255 0.00000 0.00016 -0.00015 0.00001 2.67256 R9 2.80004 0.00005 -0.00016 -0.00013 -0.00028 2.79975 R10 2.62806 -0.00001 -0.00002 -0.00010 -0.00012 2.62794 R11 2.05872 -0.00001 0.00014 -0.00006 0.00008 2.05880 R12 2.05752 -0.00001 0.00007 -0.00004 0.00003 2.05755 R13 2.09625 0.00002 0.00005 0.00011 0.00016 2.09641 R14 2.70029 0.00002 0.00003 -0.00006 -0.00003 2.70025 R15 2.09634 0.00002 0.00004 0.00013 0.00017 2.09651 R16 2.09371 0.00005 -0.00013 0.00005 -0.00008 2.09363 R17 2.09368 0.00005 -0.00012 0.00004 -0.00008 2.09360 R18 3.54479 -0.00005 0.00066 0.00084 0.00150 3.54629 R19 2.97613 0.00001 -0.00017 0.00016 -0.00001 2.97611 R20 2.71159 -0.00060 0.00039 -0.00038 0.00000 2.71160 A1 2.08640 0.00001 0.00001 0.00003 0.00003 2.08643 A2 2.10033 0.00001 0.00003 0.00004 0.00006 2.10040 A3 2.09645 -0.00002 -0.00003 -0.00006 -0.00009 2.09636 A4 2.11134 0.00000 0.00004 -0.00005 -0.00001 2.11133 A5 2.08629 0.00000 0.00014 -0.00004 0.00010 2.08640 A6 2.08555 0.00000 -0.00017 0.00008 -0.00009 2.08546 A7 2.09014 -0.00001 0.00006 -0.00006 0.00000 2.09014 A8 2.03081 -0.00001 0.00025 -0.00034 -0.00009 2.03072 A9 2.16224 0.00003 -0.00031 0.00040 0.00009 2.16233 A10 2.07160 0.00002 -0.00018 0.00013 -0.00005 2.07155 A11 2.17855 -0.00003 -0.00010 -0.00010 -0.00020 2.17835 A12 2.03304 0.00001 0.00028 -0.00004 0.00025 2.03329 A13 2.11524 -0.00001 0.00011 -0.00006 0.00005 2.11529 A14 2.08197 0.00001 -0.00024 -0.00006 -0.00029 2.08167 A15 2.08598 0.00001 0.00013 0.00012 0.00025 2.08623 A16 2.09166 0.00000 -0.00004 0.00001 -0.00002 2.09164 A17 2.09401 -0.00001 -0.00003 -0.00006 -0.00009 2.09392 A18 2.09751 0.00001 0.00006 0.00005 0.00011 2.09763 A19 1.94253 0.00003 -0.00067 0.00017 -0.00050 1.94203 A20 2.01131 -0.00005 0.00098 -0.00004 0.00094 2.01225 A21 1.94248 0.00004 -0.00067 0.00017 -0.00050 1.94198 A22 1.82866 0.00001 0.00007 0.00008 0.00015 1.82882 A23 1.90342 -0.00003 0.00019 -0.00024 -0.00005 1.90338 A24 1.82756 -0.00001 0.00018 -0.00018 0.00000 1.82756 A25 1.92805 -0.00004 0.00057 -0.00014 0.00042 1.92847 A26 1.92826 -0.00003 0.00055 -0.00010 0.00045 1.92871 A27 2.07342 0.00004 0.00000 -0.00024 -0.00024 2.07318 A28 1.82319 0.00002 0.00020 0.00051 0.00071 1.82390 A29 1.84669 0.00002 -0.00072 0.00013 -0.00059 1.84611 A30 1.84601 0.00000 -0.00064 -0.00005 -0.00069 1.84532 A31 2.38377 0.00008 -0.00113 -0.00014 -0.00127 2.38251 A32 1.75708 -0.00007 0.00057 0.00011 0.00067 1.75775 A33 1.71757 -0.00003 0.00009 0.00031 0.00040 1.71797 A34 2.80845 0.00010 -0.00064 -0.00046 -0.00110 2.80736 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14154 0.00000 0.00000 0.00001 0.00000 -3.14154 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D10 -3.14154 0.00000 -0.00001 0.00003 0.00002 -3.14153 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14155 D12 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00006 D13 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D14 -3.14112 0.00000 -0.00004 0.00009 0.00005 -3.14107 D15 3.14155 0.00000 0.00001 -0.00003 -0.00002 3.14153 D16 0.00039 0.00000 -0.00002 0.00005 0.00003 0.00042 D17 1.06552 0.00001 -0.00059 0.00052 -0.00006 1.06546 D18 -3.13892 0.00001 -0.00031 0.00073 0.00042 -3.13850 D19 -1.06166 0.00000 0.00012 0.00059 0.00070 -1.06096 D20 -2.07599 0.00001 -0.00060 0.00056 -0.00004 -2.07603 D21 0.00275 0.00001 -0.00032 0.00076 0.00044 0.00319 D22 2.08001 0.00000 0.00010 0.00062 0.00072 2.08074 D23 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D25 3.14119 0.00000 0.00003 -0.00008 -0.00005 3.14114 D26 -0.00035 0.00000 0.00003 -0.00007 -0.00004 -0.00039 D27 2.13418 0.00000 -0.00011 -0.00101 -0.00112 2.13307 D28 -2.14039 -0.00002 0.00079 -0.00053 0.00026 -2.14013 D29 -0.00348 -0.00002 0.00039 -0.00087 -0.00049 -0.00397 D30 -1.00699 0.00000 -0.00014 -0.00092 -0.00107 -1.00805 D31 1.00163 -0.00002 0.00075 -0.00044 0.00031 1.00194 D32 3.13854 -0.00001 0.00035 -0.00079 -0.00044 3.13810 D33 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D36 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D37 -0.00283 -0.00001 0.00031 -0.00077 -0.00047 -0.00330 D38 2.13796 0.00001 0.00011 -0.00053 -0.00042 2.13754 D39 -2.14276 -0.00002 0.00042 -0.00083 -0.00041 -2.14317 D40 0.00303 0.00002 -0.00035 0.00077 0.00042 0.00346 D41 3.13692 -0.00004 0.00044 -0.00103 -0.00060 3.13632 D42 -2.17472 0.00003 -0.00050 0.00102 0.00053 -2.17418 D43 0.95917 -0.00002 0.00029 -0.00077 -0.00049 0.95868 D44 2.18049 0.00001 -0.00016 0.00042 0.00026 2.18075 D45 -0.96881 -0.00005 0.00063 -0.00138 -0.00076 -0.96958 D46 0.00004 -0.00001 0.00002 0.00003 0.00005 0.00009 D47 -3.11823 0.00016 -0.00237 0.00544 0.00306 -3.11517 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001949 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-8.349959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784470 -0.032850 0.620568 2 6 0 -4.743550 -0.932618 0.415183 3 6 0 -3.443782 -0.480756 0.110800 4 6 0 -3.190677 0.893872 0.012348 5 6 0 -4.257846 1.797583 0.223495 6 6 0 -5.537589 1.343546 0.523503 7 1 0 -2.661829 -2.203964 -0.939096 8 1 0 -6.783995 -0.392909 0.854997 9 1 0 -4.935523 -2.002691 0.490653 10 6 0 -2.401636 -1.538934 -0.090132 11 6 0 -1.871403 1.490596 -0.301458 12 1 0 -4.071647 2.868449 0.149201 13 1 0 -6.347156 2.053963 0.682909 14 1 0 -1.938777 2.126952 -1.205868 15 8 0 -1.091593 -1.055775 -0.393670 16 1 0 -2.270479 -2.153333 0.824270 17 1 0 -1.557990 2.184526 0.503305 18 8 0 0.587810 1.348172 -0.851345 19 16 0 -0.408912 0.350102 -0.587944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391143 0.000000 3 C 2.437069 1.409335 0.000000 4 C 2.820729 2.430999 1.401199 0.000000 5 C 2.416347 2.779685 2.422030 1.414258 0.000000 6 C 1.401727 2.413121 2.807566 2.443662 1.390646 7 H 4.110617 2.789974 2.164065 3.283522 4.462204 8 H 1.087956 2.155954 3.423240 3.908683 3.402716 9 H 2.148920 1.089773 2.164686 3.415164 3.869457 10 C 3.770537 2.471340 1.498727 2.559616 3.830956 11 C 4.299199 3.825541 2.555104 1.481565 2.462707 12 H 3.401983 3.869148 3.407764 2.166515 1.089469 13 H 2.162243 3.400426 3.896369 3.429114 2.154532 14 H 4.773884 4.455954 3.286152 2.138174 2.744019 15 O 4.908986 3.742486 2.473445 2.893463 4.306704 16 H 4.109267 2.788114 2.164069 3.285033 4.463216 17 H 4.774269 4.457818 3.288464 2.138338 2.741758 18 O 6.684288 5.935444 4.530390 3.902476 4.983737 19 S 5.523023 4.630412 3.223197 2.897283 4.191411 6 7 8 9 10 6 C 0.000000 7 H 4.795208 0.000000 8 H 2.163029 4.846746 0.000000 9 H 3.400127 2.693395 2.478103 0.000000 10 C 4.303422 1.109372 4.627279 2.640637 0.000000 11 C 3.760731 3.831596 5.386885 4.713737 3.082833 12 H 2.148119 5.375997 4.300167 4.958918 4.719241 13 H 1.088807 5.860245 2.491511 4.299547 5.391997 14 H 4.068893 4.398956 5.837208 5.377046 3.859771 15 O 5.134669 2.020265 5.865322 4.056412 1.428913 16 H 4.795064 1.806980 4.844777 2.690066 1.109423 17 H 4.067537 4.749508 5.837635 5.379654 3.863685 18 O 6.277798 4.815135 7.764437 6.598216 4.225118 19 S 5.340934 3.423769 6.578437 5.214327 2.790560 11 12 13 14 15 11 C 0.000000 12 H 2.634890 0.000000 13 H 4.617220 2.475110 0.000000 14 H 1.107902 2.633469 4.796520 0.000000 15 O 2.664697 4.957314 6.200841 3.392218 0.000000 16 H 3.834676 5.377566 5.860087 4.748929 2.019352 17 H 1.107886 2.628994 4.794310 1.752023 3.394354 18 O 2.523964 5.002287 7.137635 2.667551 2.967966 19 S 1.876614 4.505672 6.307214 2.424771 1.574892 16 17 18 19 16 H 0.000000 17 H 4.407685 0.000000 18 O 4.820585 2.671896 0.000000 19 S 3.424466 2.424112 1.434915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275674 0.239064 -0.000146 2 6 0 2.238915 1.166647 -0.001048 3 6 0 0.892688 0.749636 -0.001033 4 6 0 0.588339 -0.618109 -0.000134 5 6 0 1.651859 -1.550338 0.000789 6 6 0 2.977653 -1.130615 0.000804 7 1 0 -0.054626 2.471440 -0.907216 8 1 0 4.311333 0.572321 -0.000191 9 1 0 2.470647 2.231497 -0.001787 10 6 0 -0.140151 1.835649 -0.002141 11 6 0 -0.782761 -1.179464 -0.000658 12 1 0 1.425996 -2.616138 0.001442 13 1 0 3.783633 -1.862665 0.001507 14 1 0 -0.931459 -1.839144 -0.878244 15 8 0 -1.497034 1.387717 0.001890 16 1 0 -0.052059 2.475679 0.899758 17 1 0 -0.930621 -1.843480 0.873774 18 8 0 -3.298119 -0.971279 -0.005570 19 16 0 -2.242182 0.000260 0.003863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3654381 0.6600589 0.5194444 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6891726252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000086 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) = -0.448736841172E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9987 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 -0.000014199 0.000018099 0.000002421 2 6 -0.000013211 -0.000041250 0.000013137 3 6 0.000254227 0.000077787 -0.000064731 4 6 -0.000146683 -0.000122408 0.000030781 5 6 0.000069155 0.000064110 -0.000006080 6 6 -0.000038868 -0.000026443 0.000009325 7 1 0.000046437 -0.000015419 0.000012725 8 1 0.000014472 0.000011584 -0.000003766 9 1 -0.000007888 0.000029680 0.000000958 10 6 -0.000254215 -0.000075769 -0.000074262 11 6 0.000422873 -0.000252325 -0.000106445 12 1 -0.000027206 -0.000021622 0.000006837 13 1 0.000011343 -0.000015431 -0.000002159 14 1 -0.000059181 0.000031195 -0.000010704 15 8 -0.000263599 0.000186708 0.000047639 16 1 0.000042327 -0.000032184 -0.000035682 17 1 -0.000053361 0.000034397 0.000030882 18 8 -0.000615037 -0.000395558 -0.000108002 19 16 0.000632613 0.000544849 0.000257126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632613 RMS 0.000182150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682526 RMS 0.000092123 Search for a local minimum. Step number 16 out of a maximum of 111 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= 4.12D-07 DEPred=-8.35D-07 R=-4.93D-01 Trust test=-4.93D-01 RLast= 5.05D-03 DXMaxT set to 5.86D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01051 0.01816 0.01820 0.01858 0.02019 Eigenvalues --- 0.02020 0.02123 0.02154 0.02201 0.02290 Eigenvalues --- 0.02649 0.04413 0.05485 0.06499 0.07024 Eigenvalues --- 0.07283 0.09640 0.11507 0.12480 0.12600 Eigenvalues --- 0.13181 0.14460 0.15921 0.16000 0.16024 Eigenvalues --- 0.16119 0.19578 0.21992 0.22738 0.23503 Eigenvalues --- 0.24514 0.25424 0.31495 0.33653 0.33685 Eigenvalues --- 0.33739 0.33874 0.37042 0.37230 0.37230 Eigenvalues --- 0.39576 0.39913 0.40895 0.41862 0.44338 Eigenvalues --- 0.46089 0.47227 0.48465 0.54898 0.65852 Eigenvalues --- 2.12895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.47830745D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.79383 -9.63396 5.66239 0.23632 -0.05857 Iteration 1 RMS(Cart)= 0.00160448 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62888 0.00000 0.00014 -0.00008 0.00006 2.62893 R2 2.64888 -0.00004 -0.00001 -0.00010 -0.00011 2.64877 R3 2.05594 -0.00002 0.00000 -0.00005 -0.00004 2.05590 R4 2.66326 0.00003 -0.00013 0.00013 0.00000 2.66325 R5 2.05937 -0.00003 0.00001 -0.00007 -0.00006 2.05931 R6 2.64788 -0.00009 0.00003 -0.00013 -0.00010 2.64778 R7 2.83218 -0.00016 0.00016 -0.00036 -0.00020 2.83199 R8 2.67256 0.00001 -0.00010 0.00007 -0.00003 2.67253 R9 2.79975 0.00009 0.00050 -0.00002 0.00047 2.80023 R10 2.62794 0.00002 0.00016 -0.00006 0.00010 2.62804 R11 2.05880 -0.00003 -0.00001 -0.00004 -0.00006 2.05874 R12 2.05755 -0.00002 0.00001 -0.00006 -0.00005 2.05750 R13 2.09641 -0.00001 -0.00006 0.00008 0.00002 2.09643 R14 2.70025 -0.00001 0.00003 -0.00001 0.00002 2.70027 R15 2.09651 -0.00001 -0.00014 0.00010 -0.00005 2.09646 R16 2.09363 0.00003 0.00058 -0.00002 0.00055 2.09418 R17 2.09360 0.00003 0.00059 -0.00003 0.00056 2.09416 R18 3.54629 -0.00029 -0.00420 0.00100 -0.00320 3.54308 R19 2.97611 0.00005 0.00088 -0.00034 0.00053 2.97665 R20 2.71160 -0.00068 0.00045 -0.00031 0.00014 2.71174 A1 2.08643 0.00000 0.00001 0.00003 0.00004 2.08647 A2 2.10040 0.00001 -0.00007 0.00011 0.00004 2.10044 A3 2.09636 -0.00001 0.00005 -0.00014 -0.00008 2.09628 A4 2.11133 0.00000 -0.00009 0.00004 -0.00005 2.11128 A5 2.08640 -0.00001 0.00010 -0.00010 0.00000 2.08640 A6 2.08546 0.00001 -0.00001 0.00006 0.00004 2.08551 A7 2.09014 -0.00001 0.00008 -0.00012 -0.00004 2.09010 A8 2.03072 -0.00002 0.00056 -0.00031 0.00025 2.03096 A9 2.16233 0.00003 -0.00064 0.00043 -0.00020 2.16213 A10 2.07155 0.00002 0.00008 0.00008 0.00016 2.07171 A11 2.17835 0.00001 -0.00011 -0.00013 -0.00023 2.17811 A12 2.03329 -0.00004 0.00003 0.00005 0.00008 2.03336 A13 2.11529 -0.00001 -0.00013 -0.00002 -0.00015 2.11514 A14 2.08167 0.00003 0.00020 0.00001 0.00022 2.08189 A15 2.08623 -0.00002 -0.00008 0.00001 -0.00007 2.08616 A16 2.09164 0.00000 0.00005 -0.00001 0.00004 2.09168 A17 2.09392 0.00000 0.00005 -0.00012 -0.00007 2.09385 A18 2.09763 0.00000 -0.00010 0.00013 0.00003 2.09766 A19 1.94203 0.00008 0.00015 0.00031 0.00046 1.94249 A20 2.01225 -0.00017 -0.00054 -0.00018 -0.00071 2.01153 A21 1.94198 0.00009 0.00015 0.00033 0.00048 1.94246 A22 1.82882 0.00003 -0.00049 -0.00003 -0.00052 1.82830 A23 1.90338 -0.00005 0.00009 -0.00030 -0.00021 1.90317 A24 1.82756 0.00001 0.00064 -0.00020 0.00045 1.82801 A25 1.92847 -0.00007 -0.00078 -0.00009 -0.00086 1.92761 A26 1.92871 -0.00005 -0.00094 -0.00008 -0.00102 1.92769 A27 2.07318 0.00005 0.00119 -0.00025 0.00094 2.07412 A28 1.82390 0.00000 -0.00148 0.00057 -0.00090 1.82300 A29 1.84611 0.00004 0.00051 0.00005 0.00055 1.84666 A30 1.84532 0.00003 0.00125 -0.00008 0.00117 1.84649 A31 2.38251 0.00023 0.00074 0.00017 0.00091 2.38341 A32 1.75775 -0.00015 -0.00064 -0.00004 -0.00068 1.75707 A33 1.71797 -0.00009 -0.00018 -0.00009 -0.00027 1.71770 A34 2.80736 0.00023 0.00095 0.00010 0.00105 2.80841 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 -3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D3 3.14157 0.00000 0.00003 -0.00001 0.00002 3.14159 D4 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D5 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 D6 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D7 -3.14154 0.00000 -0.00004 0.00001 -0.00003 -3.14157 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D10 -3.14153 0.00000 -0.00013 0.00003 -0.00010 3.14156 D11 3.14155 0.00000 0.00002 -0.00001 0.00001 3.14157 D12 0.00006 0.00000 -0.00011 0.00002 -0.00009 -0.00003 D13 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00003 D14 -3.14107 0.00000 -0.00040 0.00005 -0.00036 -3.14143 D15 3.14153 0.00000 0.00014 -0.00003 0.00010 -3.14155 D16 0.00042 0.00000 -0.00026 0.00001 -0.00025 0.00017 D17 1.06546 0.00004 -0.00221 0.00042 -0.00179 1.06367 D18 -3.13850 0.00001 -0.00311 0.00049 -0.00263 -3.14113 D19 -1.06096 -0.00003 -0.00253 0.00035 -0.00218 -1.06314 D20 -2.07603 0.00004 -0.00234 0.00045 -0.00189 -2.07793 D21 0.00319 0.00001 -0.00325 0.00052 -0.00273 0.00046 D22 2.08074 -0.00003 -0.00267 0.00038 -0.00229 2.07845 D23 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D24 -3.14154 0.00000 -0.00006 0.00001 -0.00005 3.14159 D25 3.14114 0.00000 0.00036 -0.00005 0.00032 3.14146 D26 -0.00039 0.00000 0.00030 -0.00003 0.00027 -0.00012 D27 2.13307 0.00002 0.00474 -0.00080 0.00395 2.13702 D28 -2.14013 -0.00004 0.00194 -0.00020 0.00175 -2.13838 D29 -0.00397 -0.00002 0.00379 -0.00059 0.00321 -0.00077 D30 -1.00805 0.00002 0.00435 -0.00075 0.00361 -1.00445 D31 1.00194 -0.00004 0.00156 -0.00015 0.00141 1.00334 D32 3.13810 -0.00002 0.00340 -0.00054 0.00286 3.14096 D33 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 D34 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D35 3.14150 0.00000 0.00007 -0.00001 0.00006 3.14156 D36 -0.00005 0.00000 0.00004 0.00000 0.00003 -0.00001 D37 -0.00330 -0.00001 0.00332 -0.00050 0.00283 -0.00047 D38 2.13754 0.00001 0.00283 -0.00023 0.00260 2.14013 D39 -2.14317 -0.00003 0.00299 -0.00066 0.00233 -2.14084 D40 0.00346 0.00002 -0.00334 0.00054 -0.00280 0.00065 D41 3.13632 -0.00004 0.00437 -0.00072 0.00368 3.14000 D42 -2.17418 0.00004 -0.00359 0.00080 -0.00280 -2.17699 D43 0.95868 -0.00002 0.00412 -0.00046 0.00369 0.96236 D44 2.18075 0.00000 -0.00266 0.00018 -0.00250 2.17825 D45 -0.96958 -0.00006 0.00505 -0.00108 0.00399 -0.96559 D46 0.00009 -0.00001 -0.00014 -0.00002 -0.00015 -0.00006 D47 -3.11517 0.00019 -0.02352 0.00380 -0.01969 -3.13486 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007879 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-6.768021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784494 -0.032610 0.620416 2 6 0 -4.743758 -0.932701 0.415317 3 6 0 -3.443892 -0.481172 0.110869 4 6 0 -3.190580 0.893338 0.012088 5 6 0 -4.257467 1.797426 0.222923 6 6 0 -5.537348 1.343656 0.522994 7 1 0 -2.662312 -2.205962 -0.937220 8 1 0 -6.784105 -0.392316 0.854916 9 1 0 -4.935980 -2.002678 0.491076 10 6 0 -2.401734 -1.539267 -0.089665 11 6 0 -1.870747 1.489576 -0.301468 12 1 0 -4.071157 2.868228 0.148434 13 1 0 -6.346806 2.054203 0.682202 14 1 0 -1.939382 2.128827 -1.204099 15 8 0 -1.092775 -1.055244 -0.396530 16 1 0 -2.268632 -2.152234 0.825387 17 1 0 -1.557454 2.182281 0.504806 18 8 0 0.587560 1.349869 -0.848615 19 16 0 -0.409981 0.350711 -0.592113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391172 0.000000 3 C 2.437061 1.409334 0.000000 4 C 2.820609 2.430921 1.401143 0.000000 5 C 2.416370 2.779764 2.422080 1.414240 0.000000 6 C 1.401670 2.413127 2.807562 2.443590 1.390699 7 H 4.110682 2.789797 2.164314 3.284191 4.462910 8 H 1.087934 2.155986 3.423233 3.908540 3.402688 9 H 2.148924 1.089742 2.164686 3.415078 3.869506 10 C 3.770583 2.471439 1.498623 2.559336 3.830794 11 C 4.299342 3.825625 2.555123 1.481816 2.462964 12 H 3.401934 3.869197 3.407837 2.166609 1.089439 13 H 2.162129 3.400380 3.896339 3.429055 2.154578 14 H 4.773421 4.456455 3.287063 2.137999 2.742214 15 O 4.908379 3.742164 2.472804 2.892183 4.305429 16 H 4.110487 2.789564 2.164306 3.284350 4.462986 17 H 4.773570 4.456866 3.287524 2.138047 2.741832 18 O 6.683740 5.935538 4.530554 3.901740 4.982248 19 S 5.522912 4.630733 3.223481 2.896763 4.190515 6 7 8 9 10 6 C 0.000000 7 H 4.795606 0.000000 8 H 2.162909 4.846673 0.000000 9 H 3.400090 2.692753 2.478147 0.000000 10 C 4.303333 1.109384 4.627408 2.640912 0.000000 11 C 3.760983 3.832461 5.387006 4.713769 3.082320 12 H 2.148100 5.376885 4.300041 4.958936 4.719076 13 H 1.088782 5.860634 2.491288 4.299447 5.391883 14 H 4.067518 4.402755 5.836698 5.377969 3.861431 15 O 5.133660 2.019887 5.864880 4.056562 1.428921 16 H 4.795539 1.806835 4.846409 2.692374 1.109399 17 H 4.067330 4.749402 5.836866 5.378522 3.862140 18 O 6.276611 4.818034 7.763934 6.598775 4.225990 19 S 5.340346 3.424715 6.578407 5.215017 2.791335 11 12 13 14 15 11 C 0.000000 12 H 2.635318 0.000000 13 H 4.617523 2.475100 0.000000 14 H 1.108195 2.630689 4.794693 0.000000 15 O 2.662777 4.955943 6.199771 3.392229 0.000000 16 H 3.832870 5.377025 5.860556 4.749179 2.019680 17 H 1.108183 2.629872 4.794347 1.751880 3.392624 18 O 2.522332 5.000317 7.136170 2.668067 2.968581 19 S 1.874920 4.504499 6.306477 2.423900 1.575173 16 17 18 19 16 H 0.000000 17 H 4.404153 0.000000 18 O 4.819216 2.669409 0.000000 19 S 3.424708 2.423752 1.434990 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275665 0.238009 -0.000200 2 6 0 2.239439 1.166231 -0.000354 3 6 0 0.892984 0.749962 -0.000195 4 6 0 0.587950 -0.617575 0.000093 5 6 0 1.650834 -1.550501 0.000260 6 6 0 2.976896 -1.131450 0.000123 7 1 0 -0.053221 2.473930 -0.904013 8 1 0 4.311515 0.570598 -0.000331 9 1 0 2.471796 2.230913 -0.000605 10 6 0 -0.139454 1.836215 -0.000346 11 6 0 -0.783799 -1.178004 0.000081 12 1 0 1.424498 -2.616170 0.000484 13 1 0 3.782501 -1.863876 0.000254 14 1 0 -0.931362 -1.840272 -0.876117 15 8 0 -1.496165 1.387716 0.000418 16 1 0 -0.052746 2.474600 0.902822 17 1 0 -0.931173 -1.840976 0.875763 18 8 0 -3.297683 -0.971734 -0.001617 19 16 0 -2.242132 0.000379 0.000910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3653596 0.6601886 0.5195193 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7026214302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000006 0.000102 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) = -0.448716112019E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9987 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 -0.000003165 -0.000025368 0.000001506 2 6 -0.000019194 -0.000021677 0.000007005 3 6 0.000148684 0.000028116 -0.000034939 4 6 -0.000035335 -0.000064777 0.000007538 5 6 0.000038541 0.000024148 -0.000007210 6 6 0.000003323 0.000016719 -0.000001230 7 1 0.000024138 -0.000002311 0.000013984 8 1 0.000004066 -0.000002873 -0.000000814 9 1 -0.000006441 0.000016348 0.000001149 10 6 -0.000124256 -0.000032540 -0.000004851 11 6 -0.000107191 0.000200411 0.000012225 12 1 -0.000016278 -0.000016675 0.000004118 13 1 0.000006885 0.000001739 -0.000001645 14 1 -0.000016047 -0.000024276 0.000032427 15 8 -0.000099696 0.000128841 0.000019000 16 1 0.000017484 -0.000006290 -0.000024935 17 1 -0.000028625 -0.000026239 -0.000019238 18 8 -0.000486930 -0.000405828 0.000056100 19 16 0.000700037 0.000212533 -0.000060192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700037 RMS 0.000137590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631090 RMS 0.000070032 Search for a local minimum. Step number 17 out of a maximum of 111 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 2.07D-06 DEPred=-6.77D-06 R=-3.06D-01 Trust test=-3.06D-01 RLast= 2.40D-02 DXMaxT set to 2.93D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.20579 0.00010 0.01816 0.01819 0.01841 Eigenvalues --- 0.02016 0.02019 0.02123 0.02154 0.02201 Eigenvalues --- 0.02289 0.02568 0.04408 0.05485 0.06498 Eigenvalues --- 0.07197 0.08510 0.09134 0.12453 0.12476 Eigenvalues --- 0.13179 0.13534 0.15215 0.15959 0.16002 Eigenvalues --- 0.16030 0.16489 0.20806 0.22013 0.22726 Eigenvalues --- 0.24532 0.25018 0.29881 0.33654 0.33682 Eigenvalues --- 0.33749 0.33865 0.36580 0.37229 0.37230 Eigenvalues --- 0.37991 0.39805 0.40667 0.41760 0.44140 Eigenvalues --- 0.46268 0.47111 0.48473 0.54390 0.66333 Eigenvalues --- 2.13495 Eigenvalue 2 is 9.95D-05 Eigenvector: D47 D27 D45 D30 R18 1 0.79542 -0.18181 -0.17190 -0.16860 0.16857 D41 D43 D29 D42 D32 1 -0.14883 -0.13931 -0.12851 0.12197 -0.11529 Use linear search instead of GDIIS. RFO step: Lambda=-2.05791699D-01 EMin=-2.05791672D-01 I= 1 Eig= -2.06D-01 Dot1= 4.50D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.50D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.32D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.293) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05619312 RMS(Int)= 0.02262942 Iteration 2 RMS(Cart)= 0.03014948 RMS(Int)= 0.00461750 Iteration 3 RMS(Cart)= 0.00111134 RMS(Int)= 0.00450476 Iteration 4 RMS(Cart)= 0.00004861 RMS(Int)= 0.00450456 Iteration 5 RMS(Cart)= 0.00000268 RMS(Int)= 0.00450456 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00450456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62893 -0.00001 0.00000 0.01793 0.01798 2.64691 R2 2.64877 0.00002 0.00000 -0.01969 -0.01961 2.62916 R3 2.05590 0.00000 0.00000 -0.00747 -0.00747 2.04842 R4 2.66325 0.00003 0.00000 0.00643 0.00639 2.66965 R5 2.05931 -0.00001 0.00000 -0.01339 -0.01339 2.04592 R6 2.64778 -0.00003 0.00000 -0.03550 -0.03551 2.61227 R7 2.83199 -0.00009 0.00000 -0.05418 -0.05398 2.77801 R8 2.67253 -0.00001 0.00000 0.00771 0.00766 2.68019 R9 2.80023 0.00000 0.00000 0.06698 0.06686 2.86709 R10 2.62804 -0.00001 0.00000 0.02926 0.02929 2.65733 R11 2.05874 -0.00002 0.00000 -0.01451 -0.01451 2.04423 R12 2.05750 0.00000 0.00000 -0.00575 -0.00575 2.05175 R13 2.09643 -0.00001 0.00000 -0.02918 -0.02918 2.06725 R14 2.70027 -0.00001 0.00000 -0.00542 -0.00527 2.69500 R15 2.09646 -0.00001 0.00000 -0.02690 -0.02690 2.06956 R16 2.09418 -0.00004 0.00000 0.01843 0.01843 2.11261 R17 2.09416 -0.00004 0.00000 0.01750 0.01750 2.11166 R18 3.54308 0.00018 0.00000 -0.35418 -0.35444 3.18864 R19 2.97665 -0.00003 0.00000 0.06092 0.06093 3.03758 R20 2.71174 -0.00063 0.00000 -0.03846 -0.03846 2.67328 A1 2.08647 -0.00001 0.00000 -0.00567 -0.00563 2.08084 A2 2.10044 0.00000 0.00000 -0.00398 -0.00400 2.09644 A3 2.09628 0.00001 0.00000 0.00965 0.00963 2.10591 A4 2.11128 0.00000 0.00000 0.00192 0.00185 2.11313 A5 2.08640 -0.00001 0.00000 -0.01257 -0.01253 2.07387 A6 2.08551 0.00001 0.00000 0.01064 0.01068 2.09618 A7 2.09010 -0.00001 0.00000 0.00316 0.00313 2.09322 A8 2.03096 -0.00003 0.00000 0.01868 0.01895 2.04991 A9 2.16213 0.00004 0.00000 -0.02184 -0.02207 2.14006 A10 2.07171 0.00002 0.00000 0.00678 0.00691 2.07862 A11 2.17811 0.00002 0.00000 0.03732 0.03674 2.21485 A12 2.03336 -0.00004 0.00000 -0.04410 -0.04365 1.98971 A13 2.11514 0.00000 0.00000 -0.00787 -0.00797 2.10717 A14 2.08189 0.00002 0.00000 0.03995 0.04000 2.12190 A15 2.08616 -0.00001 0.00000 -0.03208 -0.03204 2.05412 A16 2.09168 0.00000 0.00000 0.00168 0.00171 2.09338 A17 2.09385 0.00001 0.00000 0.00912 0.00911 2.10296 A18 2.09766 -0.00001 0.00000 -0.01080 -0.01082 2.08684 A19 1.94249 0.00003 0.00000 0.07180 0.06884 2.01133 A20 2.01153 -0.00006 0.00000 -0.15871 -0.15711 1.85442 A21 1.94246 0.00004 0.00000 0.07570 0.07298 2.01544 A22 1.82830 0.00000 0.00000 0.01907 0.01924 1.84753 A23 1.90317 -0.00002 0.00000 -0.01777 -0.02193 1.88124 A24 1.82801 0.00000 0.00000 0.00576 0.01023 1.83824 A25 1.92761 0.00000 0.00000 -0.06495 -0.06250 1.86511 A26 1.92769 0.00000 0.00000 -0.05577 -0.06247 1.86522 A27 2.07412 -0.00004 0.00000 0.05408 0.05246 2.12657 A28 1.82300 0.00000 0.00000 -0.04926 -0.05396 1.76904 A29 1.84666 0.00003 0.00000 0.06102 0.05941 1.90607 A30 1.84649 0.00002 0.00000 0.04866 0.05205 1.89854 A31 2.38341 0.00011 0.00000 0.20520 0.20423 2.58765 A32 1.75707 -0.00007 0.00000 -0.11607 -0.11439 1.64267 A33 1.71770 -0.00003 0.00000 -0.07302 -0.06933 1.64837 A34 2.80841 0.00010 0.00000 0.18872 0.18120 2.98961 D1 0.00000 0.00000 0.00000 0.00047 -0.00009 -0.00010 D2 3.14159 0.00000 0.00000 0.00111 0.00044 -3.14116 D3 3.14159 0.00000 0.00000 -0.00024 -0.00034 3.14124 D4 0.00000 0.00000 0.00000 0.00040 0.00019 0.00019 D5 0.00002 0.00000 0.00000 -0.00024 -0.00011 -0.00009 D6 -3.14158 0.00000 0.00000 -0.00062 -0.00014 3.14147 D7 -3.14157 0.00000 0.00000 0.00047 0.00014 -3.14143 D8 0.00001 0.00000 0.00000 0.00009 0.00011 0.00013 D9 -0.00003 0.00000 0.00000 0.00016 0.00039 0.00037 D10 3.14156 0.00000 0.00000 0.00252 0.00121 -3.14041 D11 3.14157 0.00000 0.00000 -0.00048 -0.00015 3.14142 D12 -0.00003 0.00000 0.00000 0.00188 0.00067 0.00064 D13 0.00003 0.00000 0.00000 -0.00101 -0.00048 -0.00044 D14 -3.14143 0.00000 0.00000 0.00239 0.00021 -3.14122 D15 -3.14155 0.00000 0.00000 -0.00355 -0.00134 3.14029 D16 0.00017 0.00000 0.00000 -0.00015 -0.00066 -0.00049 D17 1.06367 0.00001 0.00000 0.04496 0.04734 1.11101 D18 -3.14113 0.00000 0.00000 0.01188 0.00880 -3.13233 D19 -1.06314 -0.00001 0.00000 -0.03568 -0.03856 -1.10171 D20 -2.07793 0.00001 0.00000 0.04742 0.04818 -2.02974 D21 0.00046 0.00000 0.00000 0.01435 0.00965 0.01010 D22 2.07845 -0.00001 0.00000 -0.03321 -0.03772 2.04073 D23 -0.00002 0.00000 0.00000 0.00125 0.00028 0.00026 D24 3.14159 0.00000 0.00000 0.00111 0.00022 -3.14137 D25 3.14146 0.00000 0.00000 -0.00186 -0.00031 3.14114 D26 -0.00012 0.00000 0.00000 -0.00200 -0.00037 -0.00049 D27 2.13702 0.00000 0.00000 0.05090 0.05312 2.19014 D28 -2.13838 0.00000 0.00000 -0.07976 -0.07187 -2.21025 D29 -0.00077 0.00000 0.00000 -0.01893 -0.01466 -0.01542 D30 -1.00445 0.00000 0.00000 0.05423 0.05377 -0.95068 D31 1.00334 0.00000 0.00000 -0.07643 -0.07122 0.93212 D32 3.14096 0.00000 0.00000 -0.01560 -0.01401 3.12695 D33 -0.00001 0.00000 0.00000 -0.00063 0.00002 0.00000 D34 -3.14159 0.00000 0.00000 -0.00025 0.00004 -3.14155 D35 3.14156 0.00000 0.00000 -0.00049 0.00007 -3.14155 D36 -0.00001 0.00000 0.00000 -0.00011 0.00010 0.00008 D37 -0.00047 0.00000 0.00000 -0.00812 -0.00664 -0.00711 D38 2.14013 0.00001 0.00000 -0.00099 -0.00063 2.13950 D39 -2.14084 -0.00001 0.00000 -0.01056 -0.01277 -2.15361 D40 0.00065 0.00000 0.00000 0.02044 0.01429 0.01495 D41 3.14000 -0.00001 0.00000 -0.03448 -0.01110 3.12890 D42 -2.17699 0.00002 0.00000 0.01614 0.00484 -2.17214 D43 0.96236 0.00000 0.00000 -0.03877 -0.02056 0.94180 D44 2.17825 -0.00001 0.00000 0.02643 0.01640 2.19465 D45 -0.96559 -0.00002 0.00000 -0.02849 -0.00900 -0.97458 D46 -0.00006 0.00000 0.00000 -0.00808 -0.00522 -0.00528 D47 -3.13486 0.00005 0.00000 0.16181 0.17103 -2.96383 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.391005 0.001800 NO RMS Displacement 0.083597 0.001200 NO Predicted change in Energy=-3.634032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.785396 -0.005574 0.620871 2 6 0 -4.767319 -0.946645 0.421310 3 6 0 -3.449531 -0.541045 0.113588 4 6 0 -3.149226 0.803981 0.005795 5 6 0 -4.178467 1.758759 0.207339 6 6 0 -5.488531 1.349408 0.513216 7 1 0 -2.624590 -2.261152 -0.930444 8 1 0 -6.791281 -0.334086 0.855999 9 1 0 -5.005604 -1.999333 0.506236 10 6 0 -2.443978 -1.595540 -0.081299 11 6 0 -1.797256 1.412598 -0.316160 12 1 0 -3.988251 2.821030 0.132507 13 1 0 -6.261890 2.096467 0.663709 14 1 0 -1.945958 2.085822 -1.196194 15 8 0 -1.215573 -0.928326 -0.363608 16 1 0 -2.239658 -2.219424 0.795285 17 1 0 -1.573934 2.152026 0.491341 18 8 0 0.424901 1.556780 -0.825651 19 16 0 -0.429503 0.458184 -0.572122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400685 0.000000 3 C 2.449557 1.412717 0.000000 4 C 2.825436 2.419829 1.382352 0.000000 5 C 2.422004 2.777002 2.414381 1.418294 0.000000 6 C 1.391292 2.408413 2.809099 2.455060 1.406200 7 H 4.181495 2.854200 2.174695 3.247588 4.457440 8 H 1.083979 2.158843 3.429475 3.909298 3.409921 9 H 2.143896 1.082656 2.168442 3.399287 3.859631 10 C 3.766445 2.464061 1.470060 2.502531 3.787227 11 C 4.335262 3.864087 2.594498 1.517199 2.462528 12 H 3.384955 3.858203 3.405015 2.188266 1.081758 13 H 2.155796 3.398974 3.894671 3.433955 2.159392 14 H 4.734654 4.446600 3.297983 2.129729 2.657248 15 O 4.764866 3.637490 2.316952 2.622281 4.040438 16 H 4.183755 2.854627 2.178407 3.254472 4.464370 17 H 4.733753 4.450210 3.303512 2.129442 2.649321 18 O 6.565147 5.897559 4.504915 3.745983 4.722166 19 S 5.506713 4.666594 3.254109 2.801866 4.043981 6 7 8 9 10 6 C 0.000000 7 H 4.829334 0.000000 8 H 2.156110 4.926081 0.000000 9 H 3.383391 2.793175 2.466582 0.000000 10 C 4.277321 1.093942 4.622645 2.658980 0.000000 11 C 3.783831 3.815530 5.418962 4.755114 3.085823 12 H 2.135756 5.368241 4.281960 4.940706 4.683650 13 H 1.085738 5.895771 2.494959 4.287030 5.363059 14 H 4.001777 4.407647 5.791771 5.380352 3.878587 15 O 4.920880 2.020658 5.738386 4.033363 1.426131 16 H 4.834388 1.768631 4.927013 2.789704 1.095162 17 H 3.996091 4.754103 5.790892 5.386126 3.889620 18 O 6.066651 4.887431 7.647000 6.626480 4.326851 19 S 5.250334 3.513060 6.568062 5.304992 2.918354 11 12 13 14 15 11 C 0.000000 12 H 2.642999 0.000000 13 H 4.621772 2.444709 0.000000 14 H 1.117946 2.544983 4.699641 0.000000 15 O 2.412578 4.689514 5.972442 3.211191 0.000000 16 H 3.823953 5.376154 5.901065 4.752620 2.014626 17 H 1.117445 2.530860 4.691452 1.729323 3.216820 18 O 2.284371 4.689595 6.871872 2.457267 3.013368 19 S 1.687356 4.329461 6.182878 2.310478 1.607418 16 17 18 19 16 H 0.000000 17 H 4.432284 0.000000 18 O 4.897655 2.466603 0.000000 19 S 3.509423 2.304296 1.414636 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.267209 0.076277 0.001698 2 6 0 2.304918 1.094071 -0.001335 3 6 0 0.924740 0.792616 -0.003376 4 6 0 0.506482 -0.524940 -0.001947 5 6 0 1.479023 -1.557274 0.001023 6 6 0 2.851570 -1.251479 0.002823 7 1 0 0.025159 2.559748 -0.896291 8 1 0 4.322212 0.325233 0.002907 9 1 0 2.635553 2.125004 -0.002610 10 6 0 -0.015699 1.922497 -0.008063 11 6 0 -0.925538 -1.026143 -0.004201 12 1 0 1.196627 -2.601522 0.002021 13 1 0 3.579858 -2.056725 0.005048 14 1 0 -1.024553 -1.721020 -0.874343 15 8 0 -1.323312 1.353405 0.003385 16 1 0 0.024693 2.572667 0.872293 17 1 0 -1.022675 -1.734056 0.854930 18 8 0 -3.209690 -0.996409 -0.015111 19 16 0 -2.239318 0.032560 0.013132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3671312 0.6854801 0.5350345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7147450995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.000035 0.000017 0.017341 Ang= -1.99 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) = -0.162055232029E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9995 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 0.006788167 -0.010747930 -0.001197215 2 6 -0.005135878 0.008276229 0.000889079 3 6 -0.030286167 -0.009621474 0.007105430 4 6 0.004937981 0.033160730 -0.002141540 5 6 -0.012797631 -0.009988868 0.003202455 6 6 0.013525888 0.009278821 -0.003307623 7 1 -0.002940740 -0.002294106 -0.006195360 8 1 -0.001784728 -0.000641559 0.000426146 9 1 0.000678852 -0.003246137 -0.000037183 10 6 0.018790279 0.010331328 -0.004469062 11 6 -0.086579052 0.041000315 0.017636733 12 1 0.003316535 0.002048681 -0.000815005 13 1 -0.000999364 0.000960004 0.000193088 14 1 -0.001384095 0.002771033 -0.002338831 15 8 0.038489956 -0.023345823 -0.007447361 16 1 -0.000596423 -0.001743571 0.006670222 17 1 -0.000506515 0.003465195 0.002662409 18 8 0.041761805 0.019423361 -0.011126066 19 16 0.014721129 -0.069086230 0.000289683 ------------------------------------------------------------------- Cartesian Forces: Max 0.086579052 RMS 0.019847300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098627766 RMS 0.012974933 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 16 17 18 15 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99705. Iteration 1 RMS(Cart)= 0.06464496 RMS(Int)= 0.01742121 Iteration 2 RMS(Cart)= 0.02326075 RMS(Int)= 0.00020234 Iteration 3 RMS(Cart)= 0.00029377 RMS(Int)= 0.00001155 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64691 -0.00660 -0.01790 0.00000 -0.01790 2.62901 R2 2.62916 0.00886 0.01959 0.00000 0.01959 2.64875 R3 2.04842 0.00194 0.00746 0.00000 0.00746 2.05588 R4 2.66965 -0.00259 -0.00636 0.00000 -0.00636 2.66329 R5 2.04592 0.00300 0.01334 0.00000 0.01334 2.05927 R6 2.61227 0.01785 0.03540 0.00000 0.03540 2.64766 R7 2.77801 0.02966 0.05379 0.00000 0.05379 2.83180 R8 2.68019 -0.00558 -0.00761 0.00000 -0.00761 2.67258 R9 2.86709 -0.01107 -0.06686 0.00000 -0.06685 2.80024 R10 2.65733 -0.01137 -0.02919 0.00000 -0.02919 2.62814 R11 2.04423 0.00265 0.01445 0.00000 0.01445 2.05867 R12 2.05175 0.00140 0.00576 0.00000 0.00576 2.05751 R13 2.06725 0.00669 0.02892 0.00000 0.02892 2.09617 R14 2.69500 0.00492 0.00527 0.00000 0.00527 2.70027 R15 2.06956 0.00622 0.02670 0.00000 0.02670 2.09626 R16 2.11261 0.00369 -0.01885 0.00000 -0.01885 2.09376 R17 2.11166 0.00412 -0.01793 0.00000 -0.01793 2.09373 R18 3.18864 0.09863 0.35510 0.00000 0.35510 3.54374 R19 3.03758 -0.00743 -0.06127 0.00000 -0.06127 2.97631 R20 2.67328 0.04230 0.03820 0.00000 0.03820 2.71148 A1 2.08084 0.00227 0.00554 0.00000 0.00554 2.08638 A2 2.09644 -0.00119 0.00389 0.00000 0.00389 2.10032 A3 2.10591 -0.00108 -0.00943 0.00000 -0.00943 2.09648 A4 2.11313 -0.00102 -0.00179 0.00000 -0.00179 2.11134 A5 2.07387 0.00195 0.01239 0.00000 0.01239 2.08626 A6 2.09618 -0.00093 -0.01060 0.00000 -0.01060 2.08559 A7 2.09322 -0.00341 -0.00308 0.00000 -0.00308 2.09014 A8 2.04991 0.00129 -0.01905 0.00000 -0.01905 2.03086 A9 2.14006 0.00213 0.02212 0.00000 0.02212 2.16218 A10 2.07862 0.00097 -0.00700 0.00000 -0.00700 2.07162 A11 2.21485 -0.00882 -0.03620 0.00000 -0.03620 2.17865 A12 1.98971 0.00786 0.04320 0.00000 0.04320 2.03291 A13 2.10717 -0.00009 0.00805 0.00000 0.00805 2.11521 A14 2.12190 -0.00299 -0.03981 0.00000 -0.03981 2.08209 A15 2.05412 0.00308 0.03176 0.00000 0.03176 2.08588 A16 2.09338 0.00128 -0.00172 0.00000 -0.00172 2.09167 A17 2.10296 -0.00064 -0.00892 0.00000 -0.00892 2.09404 A18 2.08684 -0.00064 0.01064 0.00000 0.01064 2.09748 A19 2.01133 -0.00708 -0.06860 0.00000 -0.06859 1.94274 A20 1.85442 0.02650 0.15643 0.00000 0.15642 2.01084 A21 2.01544 -0.00790 -0.07275 0.00000 -0.07274 1.94270 A22 1.84753 -0.00769 -0.01881 0.00000 -0.01882 1.82872 A23 1.88124 0.00432 0.02211 0.00000 0.02213 1.90337 A24 1.83824 -0.00802 -0.01065 0.00000 -0.01066 1.82758 A25 1.86511 -0.00026 0.06275 0.00000 0.06274 1.92786 A26 1.86522 0.00166 0.06286 0.00000 0.06288 1.92810 A27 2.12657 -0.00490 -0.05300 0.00000 -0.05300 2.07357 A28 1.76904 -0.00099 0.05399 0.00000 0.05401 1.82305 A29 1.90607 0.00289 -0.05920 0.00000 -0.05919 1.84687 A30 1.89854 0.00216 -0.05237 0.00000 -0.05238 1.84616 A31 2.58765 -0.02577 -0.20327 0.00000 -0.20327 2.38437 A32 1.64267 0.01085 0.11406 0.00000 0.11406 1.75674 A33 1.64837 0.02161 0.06899 0.00000 0.06899 1.71736 A34 2.98961 -0.03293 -0.18062 0.00000 -0.18061 2.80899 D1 -0.00010 0.00012 0.00009 0.00000 0.00009 -0.00001 D2 -3.14116 0.00014 -0.00044 0.00000 -0.00043 -3.14159 D3 3.14124 0.00002 0.00032 0.00000 0.00032 3.14157 D4 0.00019 0.00004 -0.00020 0.00000 -0.00020 -0.00001 D5 -0.00009 -0.00004 0.00012 0.00000 0.00012 0.00004 D6 3.14147 -0.00010 0.00012 0.00000 0.00012 3.14159 D7 -3.14143 0.00006 -0.00012 0.00000 -0.00012 -3.14154 D8 0.00013 -0.00001 -0.00012 0.00000 -0.00012 0.00001 D9 0.00037 -0.00003 -0.00039 0.00000 -0.00039 -0.00003 D10 -3.14041 0.00028 -0.00113 0.00000 -0.00113 -3.14154 D11 3.14142 -0.00005 0.00014 0.00000 0.00014 3.14155 D12 0.00064 0.00026 -0.00060 0.00000 -0.00060 0.00004 D13 -0.00044 -0.00014 0.00048 0.00000 0.00048 0.00003 D14 -3.14122 0.00044 0.00010 0.00000 0.00010 -3.14112 D15 3.14029 -0.00046 0.00125 0.00000 0.00125 3.14154 D16 -0.00049 0.00012 0.00087 0.00000 0.00088 0.00039 D17 1.11101 -0.00386 -0.04535 0.00000 -0.04536 1.06564 D18 -3.13233 0.00051 -0.00657 0.00000 -0.00657 -3.13890 D19 -1.10171 0.00403 0.03993 0.00000 0.03994 -1.06177 D20 -2.02974 -0.00355 -0.04611 0.00000 -0.04612 -2.07586 D21 0.01010 0.00082 -0.00733 0.00000 -0.00732 0.00278 D22 2.04073 0.00434 0.03917 0.00000 0.03918 2.07991 D23 0.00026 0.00022 -0.00027 0.00000 -0.00027 -0.00001 D24 -3.14137 0.00020 -0.00017 0.00000 -0.00017 -3.14154 D25 3.14114 -0.00030 0.00004 0.00000 0.00004 3.14118 D26 -0.00049 -0.00032 0.00014 0.00000 0.00014 -0.00035 D27 2.19014 -0.00093 -0.05579 0.00000 -0.05579 2.13434 D28 -2.21025 -0.00146 0.06965 0.00000 0.06963 -2.14062 D29 -0.01542 -0.00075 0.01191 0.00000 0.01190 -0.00353 D30 -0.95068 -0.00036 -0.05614 0.00000 -0.05614 -1.00682 D31 0.93212 -0.00090 0.06930 0.00000 0.06929 1.00141 D32 3.12695 -0.00019 0.01155 0.00000 0.01155 3.13850 D33 0.00000 -0.00013 -0.00003 0.00000 -0.00003 -0.00003 D34 -3.14155 -0.00007 -0.00003 0.00000 -0.00003 -3.14158 D35 -3.14155 -0.00011 -0.00013 0.00000 -0.00013 3.14151 D36 0.00008 -0.00004 -0.00013 0.00000 -0.00013 -0.00004 D37 -0.00711 -0.00065 0.00427 0.00000 0.00426 -0.00285 D38 2.13950 0.00098 -0.00154 0.00000 -0.00155 2.13796 D39 -2.15361 -0.00092 0.01081 0.00000 0.01082 -2.14279 D40 0.01495 0.00086 -0.01188 0.00000 -0.01187 0.00308 D41 3.12890 -0.00475 0.00800 0.00000 0.00794 3.13684 D42 -2.17214 0.00258 -0.00256 0.00000 -0.00254 -2.17468 D43 0.94180 -0.00303 0.01731 0.00000 0.01727 0.95907 D44 2.19465 0.00127 -0.01412 0.00000 -0.01410 2.18055 D45 -0.97458 -0.00434 0.00575 0.00000 0.00571 -0.96888 D46 -0.00528 0.00001 0.00530 0.00000 0.00530 0.00002 D47 -2.96383 -0.00254 -0.15395 0.00000 -0.15400 -3.11782 Item Value Threshold Converged? Maximum Force 0.098628 0.000450 NO RMS Force 0.012975 0.000300 NO Maximum Displacement 0.391909 0.001800 NO RMS Displacement 0.083411 0.001200 NO Predicted change in Energy=-2.491716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784532 -0.032312 0.620589 2 6 0 -4.743935 -0.932570 0.415266 3 6 0 -3.443957 -0.481286 0.110834 4 6 0 -3.190273 0.893111 0.012270 5 6 0 -4.256995 1.797384 0.223324 6 6 0 -5.537032 1.343893 0.523398 7 1 0 -2.661849 -2.204868 -0.938822 8 1 0 -6.784151 -0.392004 0.855044 9 1 0 -4.936484 -2.002474 0.490852 10 6 0 -2.402252 -1.539632 -0.090004 11 6 0 -1.870682 1.489752 -0.301564 12 1 0 -4.070698 2.868165 0.149023 13 1 0 -6.346174 2.054781 0.682715 14 1 0 -1.938900 2.127036 -1.205345 15 8 0 -1.092850 -1.054990 -0.393982 16 1 0 -2.270129 -2.153839 0.824230 17 1 0 -1.557988 2.183954 0.503341 18 8 0 0.586942 1.349391 -0.850859 19 16 0 -0.409108 0.350440 -0.588593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391210 0.000000 3 C 2.437154 1.409354 0.000000 4 C 2.820752 2.430922 1.401084 0.000000 5 C 2.416398 2.779677 2.421987 1.414266 0.000000 6 C 1.401657 2.413086 2.807570 2.443713 1.390753 7 H 4.111316 2.790588 2.164303 3.283486 4.462410 8 H 1.087927 2.155945 3.423261 3.908676 3.402795 9 H 2.148850 1.089716 2.164732 3.415070 3.869392 10 C 3.770514 2.471295 1.498526 2.559233 3.830655 11 C 4.299450 3.825843 2.555437 1.481821 2.462647 12 H 3.401819 3.869073 3.407798 2.166724 1.089403 13 H 2.162234 3.400436 3.896350 3.429094 2.154521 14 H 4.773438 4.455983 3.286467 2.138011 2.742869 15 O 4.907862 3.741696 2.472181 2.891249 4.304523 16 H 4.110155 2.788990 2.164311 3.284790 4.463282 17 H 4.773810 4.457661 3.288532 2.138173 2.740891 18 O 6.683558 5.935374 4.530384 3.901351 4.981796 19 S 5.523025 4.630828 3.223550 2.896620 4.190357 6 7 8 9 10 6 C 0.000000 7 H 4.795673 0.000000 8 H 2.163016 4.847454 0.000000 9 H 3.399984 2.694234 2.477927 0.000000 10 C 4.303234 1.109244 4.627224 2.640823 0.000000 11 C 3.760846 3.831744 5.387108 4.714096 3.082936 12 H 2.147952 5.376238 4.300000 4.958786 4.719059 13 H 1.088785 5.860737 2.491642 4.299459 5.391791 14 H 4.067975 4.399896 5.836714 5.377308 3.860457 15 O 5.132931 2.020106 5.864344 4.056375 1.428921 16 H 4.795549 1.806766 4.845762 2.691375 1.109293 17 H 4.066804 4.749748 5.837126 5.379644 3.863927 18 O 6.276279 4.816133 7.763735 6.598744 4.226185 19 S 5.340326 3.424486 6.578487 5.215222 2.791700 11 12 13 14 15 11 C 0.000000 12 H 2.634980 0.000000 13 H 4.617151 2.474714 0.000000 14 H 1.107973 2.632138 4.795212 0.000000 15 O 2.662570 4.955157 6.198980 3.391076 0.000000 16 H 3.834414 5.377591 5.860601 4.749187 2.019281 17 H 1.107956 2.628193 4.793285 1.751554 3.392978 18 O 2.522171 5.000006 7.135651 2.666509 2.968414 19 S 1.875265 4.504472 6.306326 2.424240 1.574995 16 17 18 19 16 H 0.000000 17 H 4.407557 0.000000 18 O 4.820933 2.670408 0.000000 19 S 3.425037 2.423638 1.434853 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275688 0.237766 -0.000153 2 6 0 2.239515 1.166104 -0.000948 3 6 0 0.892978 0.750030 -0.000912 4 6 0 0.587686 -0.617388 -0.000099 5 6 0 1.650489 -1.550447 0.000714 6 6 0 2.976680 -1.131627 0.000706 7 1 0 -0.054022 2.472543 -0.906644 8 1 0 4.311522 0.570381 -0.000212 9 1 0 2.472110 2.230708 -0.001619 10 6 0 -0.139120 1.836471 -0.001883 11 6 0 -0.783875 -1.178290 -0.000553 12 1 0 1.424251 -2.616099 0.001303 13 1 0 3.782021 -1.864347 0.001324 14 1 0 -0.931860 -1.838797 -0.877727 15 8 0 -1.495631 1.387383 0.001662 16 1 0 -0.051793 2.476239 0.900116 17 1 0 -0.931137 -1.842630 0.873823 18 8 0 -3.297554 -0.971539 -0.005014 19 16 0 -2.242242 0.000596 0.003452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3653915 0.6602333 0.5195487 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090838101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000052 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.000040 -0.000026 -0.017305 Ang= 1.98 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) = -0.448743068458E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9987 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 0.000036121 -0.000044293 -0.000006952 2 6 -0.000048961 0.000018787 0.000018208 3 6 0.000055448 -0.000007625 -0.000017052 4 6 -0.000082674 0.000075753 0.000011309 5 6 -0.000040323 -0.000012628 0.000019570 6 6 0.000045085 0.000031892 -0.000011258 7 1 0.000001873 -0.000033124 -0.000023418 8 1 -0.000000068 0.000012285 -0.000000452 9 1 0.000003477 0.000002431 -0.000000665 10 6 -0.000072123 0.000078058 -0.000104135 11 6 -0.000038399 -0.000029380 -0.000008539 12 1 0.000008722 -0.000003376 -0.000001730 13 1 -0.000001517 -0.000014080 0.000000732 14 1 -0.000036132 0.000021415 -0.000046991 15 8 0.000027096 0.000031563 -0.000010246 16 1 0.000015248 -0.000045279 0.000016641 17 1 -0.000018337 0.000027008 0.000055907 18 8 -0.000398399 -0.000351646 -0.000130939 19 16 0.000543864 0.000242240 0.000240013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543864 RMS 0.000116881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497446 RMS 0.000057295 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 16 17 18 15 19 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01027 0.00201 0.01816 0.01820 0.01838 Eigenvalues --- 0.02016 0.02019 0.02123 0.02154 0.02201 Eigenvalues --- 0.02289 0.02564 0.04411 0.05488 0.06501 Eigenvalues --- 0.07206 0.07801 0.11100 0.12466 0.12516 Eigenvalues --- 0.13176 0.13574 0.15930 0.16000 0.16118 Eigenvalues --- 0.16715 0.18631 0.21121 0.22055 0.22733 Eigenvalues --- 0.24620 0.25249 0.30334 0.33623 0.33657 Eigenvalues --- 0.33694 0.33767 0.35290 0.37229 0.37230 Eigenvalues --- 0.38079 0.39973 0.40674 0.41813 0.44511 Eigenvalues --- 0.46543 0.47354 0.48483 0.55307 0.66174 Eigenvalues --- 1.97013 RFO step: Lambda=-1.02765677D-02 EMin=-1.02711347D-02 I= 1 Eig= -1.03D-02 Dot1= 1.42D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.04D-05. Quartic linear search produced a step of 0.00187. Maximum step size ( 0.293) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05205063 RMS(Int)= 0.02493209 Iteration 2 RMS(Cart)= 0.01630184 RMS(Int)= 0.00770264 Iteration 3 RMS(Cart)= 0.00331856 RMS(Int)= 0.00690203 Iteration 4 RMS(Cart)= 0.00027145 RMS(Int)= 0.00689932 Iteration 5 RMS(Cart)= 0.00001282 RMS(Int)= 0.00689931 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00689931 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00689931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62901 -0.00004 0.00000 -0.00522 -0.00521 2.62379 R2 2.64875 0.00001 0.00000 -0.01032 -0.01018 2.63857 R3 2.05588 0.00000 0.00000 -0.00798 -0.00798 2.04790 R4 2.66329 0.00001 0.00000 0.00655 0.00642 2.66971 R5 2.05927 0.00000 0.00000 -0.00417 -0.00417 2.05509 R6 2.64766 0.00000 0.00000 -0.00513 -0.00770 2.63997 R7 2.83180 0.00000 0.00000 -0.04036 -0.04249 2.78931 R8 2.67258 -0.00002 0.00000 -0.00690 -0.00691 2.66567 R9 2.80024 0.00000 0.00000 0.01596 0.01542 2.81565 R10 2.62814 -0.00005 0.00000 -0.00307 -0.00293 2.62521 R11 2.05867 0.00000 0.00000 -0.00183 -0.00183 2.05684 R12 2.05751 -0.00001 0.00000 -0.01149 -0.01149 2.04602 R13 2.09617 0.00004 0.00000 0.01858 0.01858 2.11475 R14 2.70027 0.00002 0.00000 0.03054 0.03057 2.73083 R15 2.09626 0.00004 0.00000 0.02097 0.02097 2.11723 R16 2.09376 0.00005 0.00000 0.05805 0.05805 2.15181 R17 2.09373 0.00005 0.00000 0.05713 0.05713 2.15086 R18 3.54374 0.00014 0.00000 -0.05497 -0.05256 3.49118 R19 2.97631 -0.00004 0.00000 -0.13924 -0.13735 2.83896 R20 2.71148 -0.00050 0.00000 -0.04969 -0.04969 2.66179 A1 2.08638 0.00001 0.00000 0.01261 0.01240 2.09878 A2 2.10032 0.00001 0.00000 0.02184 0.02195 2.12227 A3 2.09648 -0.00002 0.00000 -0.03445 -0.03435 2.06213 A4 2.11134 -0.00001 0.00000 -0.00869 -0.00917 2.10217 A5 2.08626 0.00001 0.00000 0.00668 0.00693 2.09318 A6 2.08559 0.00000 0.00000 0.00200 0.00224 2.08783 A7 2.09014 -0.00002 0.00000 -0.01218 -0.01133 2.07882 A8 2.03086 0.00000 0.00000 -0.02175 -0.01994 2.01092 A9 2.16218 0.00003 0.00000 0.03393 0.03125 2.19343 A10 2.07162 0.00002 0.00000 0.02331 0.02347 2.09509 A11 2.17865 -0.00005 0.00000 -0.05835 -0.05960 2.11905 A12 2.03291 0.00003 0.00000 0.03504 0.03608 2.06899 A13 2.11521 -0.00001 0.00000 -0.01791 -0.01815 2.09706 A14 2.08209 0.00000 0.00000 -0.01348 -0.01336 2.06872 A15 2.08588 0.00002 0.00000 0.03139 0.03151 2.11740 A16 2.09167 0.00000 0.00000 0.00286 0.00278 2.09445 A17 2.09404 -0.00001 0.00000 -0.03283 -0.03279 2.06125 A18 2.09748 0.00001 0.00000 0.02996 0.03001 2.12749 A19 1.94274 0.00001 0.00000 0.04126 0.04415 1.98689 A20 2.01084 0.00002 0.00000 -0.02952 -0.03010 1.98074 A21 1.94270 0.00001 0.00000 0.04319 0.04000 1.98270 A22 1.82872 -0.00001 0.00000 0.00192 0.00334 1.83206 A23 1.90337 -0.00002 0.00000 -0.04267 -0.04358 1.85980 A24 1.82758 -0.00002 0.00000 -0.02216 -0.02238 1.80521 A25 1.92786 -0.00004 0.00000 -0.07479 -0.08346 1.84440 A26 1.92810 -0.00003 0.00000 -0.06577 -0.06082 1.86727 A27 2.07357 0.00003 0.00000 0.02434 0.02989 2.10347 A28 1.82305 0.00002 0.00000 0.07105 0.06862 1.89167 A29 1.84687 0.00002 0.00000 0.03936 0.04172 1.88860 A30 1.84616 0.00001 0.00000 0.01991 0.01459 1.86074 A31 2.38437 0.00000 0.00000 0.02901 0.03596 2.42034 A32 1.75674 -0.00003 0.00000 0.00029 -0.01084 1.74590 A33 1.71736 0.00001 0.00000 0.13078 0.10280 1.82016 A34 2.80899 0.00001 0.00000 -0.13439 -0.12958 2.67941 D1 -0.00001 0.00000 0.00000 0.00050 0.00104 0.00103 D2 -3.14159 0.00000 0.00000 0.00129 0.00217 -3.13942 D3 3.14157 0.00000 0.00000 -0.00041 -0.00049 3.14108 D4 -0.00001 0.00000 0.00000 0.00038 0.00064 0.00063 D5 0.00004 0.00000 0.00000 0.00006 -0.00030 -0.00026 D6 3.14159 0.00000 0.00000 -0.00073 -0.00134 3.14025 D7 -3.14154 0.00000 0.00000 0.00096 0.00118 -3.14036 D8 0.00001 0.00000 0.00000 0.00018 0.00014 0.00015 D9 -0.00003 0.00000 0.00000 -0.00013 0.00030 0.00027 D10 -3.14154 0.00000 0.00000 0.00456 0.00596 -3.13558 D11 3.14155 0.00000 0.00000 -0.00091 -0.00083 3.14073 D12 0.00004 0.00000 0.00000 0.00377 0.00483 0.00487 D13 0.00003 0.00000 0.00000 -0.00078 -0.00235 -0.00232 D14 -3.14112 0.00000 0.00000 0.00738 0.00886 -3.13226 D15 3.14154 0.00000 0.00000 -0.00584 -0.00866 3.13288 D16 0.00039 0.00000 0.00000 0.00233 0.00256 0.00294 D17 1.06564 0.00000 0.00000 0.03341 0.03286 1.09850 D18 -3.13890 0.00001 0.00000 0.04621 0.04855 -3.09035 D19 -1.06177 0.00001 0.00000 0.02885 0.02724 -1.03453 D20 -2.07586 0.00000 0.00000 0.03831 0.03894 -2.03692 D21 0.00278 0.00001 0.00000 0.05110 0.05464 0.05742 D22 2.07991 0.00001 0.00000 0.03375 0.03333 2.11323 D23 -0.00001 0.00000 0.00000 0.00135 0.00311 0.00311 D24 -3.14154 0.00000 0.00000 0.00169 0.00310 -3.13844 D25 3.14118 0.00000 0.00000 -0.00616 -0.00781 3.13337 D26 -0.00035 0.00000 0.00000 -0.00583 -0.00782 -0.00817 D27 2.13434 0.00000 0.00000 -0.05279 -0.06001 2.07434 D28 -2.14062 -0.00002 0.00000 -0.04869 -0.05487 -2.19549 D29 -0.00353 -0.00002 0.00000 -0.06023 -0.06597 -0.06950 D30 -1.00682 0.00000 0.00000 -0.04478 -0.04895 -1.05577 D31 1.00141 -0.00002 0.00000 -0.04069 -0.04382 0.95759 D32 3.13850 -0.00001 0.00000 -0.05222 -0.05492 3.08358 D33 -0.00003 0.00000 0.00000 -0.00100 -0.00177 -0.00180 D34 -3.14158 0.00000 0.00000 -0.00021 -0.00069 3.14092 D35 3.14151 0.00000 0.00000 -0.00133 -0.00176 3.13975 D36 -0.00004 0.00000 0.00000 -0.00054 -0.00068 -0.00072 D37 -0.00285 -0.00001 0.00000 -0.04679 -0.05382 -0.05668 D38 2.13796 0.00001 0.00000 -0.01136 -0.01443 2.12353 D39 -2.14279 -0.00002 0.00000 -0.06717 -0.07013 -2.21292 D40 0.00308 0.00002 0.00000 0.05644 0.06134 0.06442 D41 3.13684 -0.00004 0.00000 -0.08708 -0.11521 3.02163 D42 -2.17468 0.00003 0.00000 0.10585 0.11663 -2.05805 D43 0.95907 -0.00002 0.00000 -0.03767 -0.05991 0.89916 D44 2.18055 0.00000 0.00000 0.00238 0.01303 2.19358 D45 -0.96888 -0.00005 0.00000 -0.14114 -0.16352 -1.13240 D46 0.00002 -0.00001 0.00000 -0.00465 -0.00112 -0.00110 D47 -3.11782 0.00017 0.00000 0.42062 0.38496 -2.73287 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.290163 0.001800 NO RMS Displacement 0.054698 0.001200 NO Predicted change in Energy=-1.671239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.769124 -0.032693 0.615520 2 6 0 -4.726756 -0.926038 0.407677 3 6 0 -3.428650 -0.454727 0.109928 4 6 0 -3.207860 0.922277 0.027763 5 6 0 -4.273637 1.822123 0.238040 6 6 0 -5.544196 1.342737 0.530866 7 1 0 -2.618709 -2.169210 -0.972138 8 1 0 -6.771989 -0.373643 0.844491 9 1 0 -4.908245 -1.996311 0.472879 10 6 0 -2.410875 -1.503560 -0.096894 11 6 0 -1.862329 1.475159 -0.294586 12 1 0 -4.074658 2.889732 0.165189 13 1 0 -6.382096 2.007758 0.697971 14 1 0 -1.993648 2.059145 -1.263263 15 8 0 -1.084475 -0.980563 -0.332349 16 1 0 -2.272320 -2.175088 0.789183 17 1 0 -1.597204 2.209130 0.533946 18 8 0 0.624437 1.195843 -0.942266 19 16 0 -0.408712 0.351861 -0.490238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388451 0.000000 3 C 2.431370 1.412752 0.000000 4 C 2.795980 2.422323 1.397011 0.000000 5 C 2.412325 2.790426 2.431966 1.410610 0.000000 6 C 1.396269 2.414690 2.807776 2.426596 1.389200 7 H 4.124376 2.809488 2.183191 3.302150 4.487098 8 H 1.083703 2.163083 3.424044 3.879365 3.380966 9 H 2.148780 1.087508 2.167352 3.406991 3.877926 10 C 3.734813 2.439555 1.476040 2.556445 3.826517 11 C 4.285436 3.803138 2.518224 1.489980 2.493688 12 H 3.408017 3.878676 3.406726 2.154321 1.088434 13 H 2.132129 3.381062 3.890048 3.420997 2.166009 14 H 4.707423 4.378725 3.203815 2.105594 2.740154 15 O 4.872664 3.717098 2.442799 2.873890 4.283824 16 H 4.104590 2.780275 2.181314 3.323954 4.504078 17 H 4.736807 4.431626 3.260385 2.122834 2.720410 18 O 6.694298 5.912697 4.501000 3.962612 5.077054 19 S 5.486766 4.591816 3.182892 2.903261 4.198774 6 7 8 9 10 6 C 0.000000 7 H 4.811576 0.000000 8 H 2.133494 4.875852 0.000000 9 H 3.399564 2.712921 2.498938 0.000000 10 C 4.279392 1.119078 4.602417 2.608506 0.000000 11 C 3.775586 3.783201 5.368457 4.681635 3.035252 12 H 2.164822 5.385739 4.287967 4.966181 4.705090 13 H 1.082706 5.865101 2.417552 4.272642 5.360202 14 H 4.042095 4.284208 5.761391 5.287323 3.771918 15 O 5.102154 2.043547 5.839617 4.037493 1.445096 16 H 4.811133 1.795068 4.847194 2.660848 1.120392 17 H 4.040964 4.741478 5.791852 5.352798 3.852802 18 O 6.343794 4.673593 7.769357 6.542403 4.149042 19 S 5.328948 3.387051 6.542106 5.165975 2.757891 11 12 13 14 15 11 C 0.000000 12 H 2.665859 0.000000 13 H 4.658017 2.527055 0.000000 14 H 1.138691 2.657245 4.807032 0.000000 15 O 2.576248 4.916088 6.168988 3.306512 0.000000 16 H 3.829746 5.412041 5.864707 4.713695 2.023783 17 H 1.138187 2.595569 4.791935 1.846516 3.344772 18 O 2.584862 5.116366 7.241622 2.775373 2.833570 19 S 1.847452 4.506609 6.311509 2.454467 1.502311 16 17 18 19 16 H 0.000000 17 H 4.443230 0.000000 18 O 4.769936 2.853356 0.000000 19 S 3.390490 2.431236 1.408557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.256218 0.286570 -0.006359 2 6 0 2.203985 1.192356 -0.018869 3 6 0 0.866838 0.736408 -0.014844 4 6 0 0.617572 -0.638079 0.002224 5 6 0 1.693112 -1.550729 0.012342 6 6 0 3.002393 -1.086347 0.009107 7 1 0 -0.136226 2.429410 -0.960321 8 1 0 4.288748 0.615633 -0.009659 9 1 0 2.407665 2.260527 -0.032940 10 6 0 -0.159346 1.797132 -0.037269 11 6 0 -0.772117 -1.175443 -0.004660 12 1 0 1.470741 -2.616156 0.022588 13 1 0 3.848845 -1.761406 0.017264 14 1 0 -0.858287 -1.793511 -0.957123 15 8 0 -1.511376 1.292134 0.035496 16 1 0 -0.096931 2.500088 0.832924 17 1 0 -0.861999 -1.876438 0.887527 18 8 0 -3.336492 -0.870111 -0.115382 19 16 0 -2.220722 -0.031596 0.074300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4650251 0.6583646 0.5236652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7990749603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000724 -0.000177 -0.004295 Ang= -0.50 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) = -0.386092457461E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 0.9989 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 -0.002297188 -0.004307421 0.000596397 2 6 -0.000121174 0.001063248 0.000174537 3 6 -0.017524940 -0.002034022 0.003283031 4 6 0.013976979 -0.004448908 -0.002374273 5 6 0.002156441 0.000274196 -0.000007050 6 6 0.001723453 0.004722353 -0.000519276 7 1 -0.000610297 0.005502639 0.003014836 8 1 -0.001816320 -0.004046538 0.000520557 9 1 -0.000510239 -0.000795883 0.000166196 10 6 0.015206479 -0.014541917 -0.005366131 11 6 -0.014356471 0.028686984 -0.000514198 12 1 -0.002192309 0.000444426 0.000480464 13 1 -0.000618370 0.005155233 -0.000007536 14 1 0.007649764 -0.004020063 0.013332687 15 8 -0.016763678 -0.032448045 0.004924885 16 1 -0.001688565 0.005033554 -0.002710424 17 1 0.000098719 -0.006628395 -0.014202399 18 8 0.010102991 0.018180978 -0.011035529 19 16 0.007584725 0.004207579 0.010243226 ------------------------------------------------------------------- Cartesian Forces: Max 0.032448045 RMS 0.009194206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033543995 RMS 0.005630061 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 16 17 18 15 20 19 ITU= 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98958. Iteration 1 RMS(Cart)= 0.04993731 RMS(Int)= 0.01385941 Iteration 2 RMS(Cart)= 0.00822313 RMS(Int)= 0.00025351 Iteration 3 RMS(Cart)= 0.00029363 RMS(Int)= 0.00006595 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62379 0.00174 0.00516 0.00000 0.00516 2.62895 R2 2.63857 0.00907 0.01008 0.00000 0.01007 2.64864 R3 2.04790 0.00306 0.00790 0.00000 0.00790 2.05580 R4 2.66971 0.00221 -0.00635 0.00000 -0.00635 2.66336 R5 2.05509 0.00088 0.00413 0.00000 0.00413 2.05922 R6 2.63997 0.00930 0.00762 0.00000 0.00763 2.64760 R7 2.78931 0.01287 0.04205 0.00000 0.04207 2.83138 R8 2.66567 0.00214 0.00684 0.00000 0.00684 2.67250 R9 2.81565 0.00018 -0.01526 0.00000 -0.01526 2.80040 R10 2.62521 0.00072 0.00290 0.00000 0.00290 2.62811 R11 2.05684 0.00000 0.00181 0.00000 0.00181 2.05865 R12 2.04602 0.00364 0.01137 0.00000 0.01137 2.05739 R13 2.11475 -0.00552 -0.01839 0.00000 -0.01839 2.09636 R14 2.73083 -0.00278 -0.03025 0.00000 -0.03025 2.70059 R15 2.11723 -0.00537 -0.02076 0.00000 -0.02076 2.09648 R16 2.15181 -0.01429 -0.05745 0.00000 -0.05745 2.09437 R17 2.15086 -0.01459 -0.05653 0.00000 -0.05653 2.09433 R18 3.49118 0.00629 0.05201 0.00000 0.05200 3.54318 R19 2.83896 0.03354 0.13592 0.00000 0.13591 2.97486 R20 2.66179 0.02185 0.04917 0.00000 0.04917 2.71096 A1 2.09878 -0.00196 -0.01227 0.00000 -0.01227 2.08651 A2 2.12227 -0.00235 -0.02172 0.00000 -0.02172 2.10055 A3 2.06213 0.00430 0.03399 0.00000 0.03399 2.09612 A4 2.10217 0.00154 0.00908 0.00000 0.00908 2.11125 A5 2.09318 -0.00117 -0.00685 0.00000 -0.00686 2.08633 A6 2.08783 -0.00038 -0.00222 0.00000 -0.00222 2.08561 A7 2.07882 0.00091 0.01121 0.00000 0.01120 2.09002 A8 2.01092 0.00309 0.01973 0.00000 0.01972 2.03064 A9 2.19343 -0.00400 -0.03093 0.00000 -0.03091 2.16253 A10 2.09509 -0.00352 -0.02322 0.00000 -0.02322 2.07186 A11 2.11905 0.01098 0.05898 0.00000 0.05899 2.17804 A12 2.06899 -0.00746 -0.03570 0.00000 -0.03571 2.03328 A13 2.09706 0.00323 0.01796 0.00000 0.01796 2.11503 A14 2.06872 0.00074 0.01322 0.00000 0.01322 2.08195 A15 2.11740 -0.00397 -0.03118 0.00000 -0.03118 2.08621 A16 2.09445 -0.00020 -0.00275 0.00000 -0.00275 2.09170 A17 2.06125 0.00389 0.03244 0.00000 0.03244 2.09370 A18 2.12749 -0.00368 -0.02969 0.00000 -0.02969 2.09779 A19 1.98689 -0.00256 -0.04369 0.00000 -0.04371 1.94319 A20 1.98074 0.00088 0.02979 0.00000 0.02979 2.01053 A21 1.98270 -0.00176 -0.03958 0.00000 -0.03956 1.94314 A22 1.83206 0.00092 -0.00331 0.00000 -0.00333 1.82874 A23 1.85980 0.00253 0.04312 0.00000 0.04313 1.90293 A24 1.80521 0.00054 0.02215 0.00000 0.02215 1.82736 A25 1.84440 0.00679 0.08259 0.00000 0.08267 1.92707 A26 1.86727 0.00546 0.06019 0.00000 0.06013 1.92741 A27 2.10347 -0.00643 -0.02958 0.00000 -0.02961 2.07385 A28 1.89167 -0.00375 -0.06791 0.00000 -0.06788 1.82379 A29 1.88860 -0.00150 -0.04129 0.00000 -0.04133 1.84727 A30 1.86074 -0.00069 -0.01444 0.00000 -0.01438 1.84636 A31 2.42034 -0.00558 -0.03559 0.00000 -0.03563 2.38471 A32 1.74590 0.00411 0.01072 0.00000 0.01080 1.75670 A33 1.82016 -0.00996 -0.10172 0.00000 -0.10157 1.71859 A34 2.67941 0.00510 0.12823 0.00000 0.12836 2.80777 D1 0.00103 0.00000 -0.00103 0.00000 -0.00104 0.00000 D2 -3.13942 -0.00003 -0.00215 0.00000 -0.00216 -3.14158 D3 3.14108 0.00002 0.00049 0.00000 0.00049 3.14156 D4 0.00063 -0.00001 -0.00063 0.00000 -0.00064 -0.00001 D5 -0.00026 0.00000 0.00030 0.00000 0.00030 0.00004 D6 3.14025 0.00001 0.00132 0.00000 0.00133 3.14158 D7 -3.14036 -0.00001 -0.00117 0.00000 -0.00117 -3.14153 D8 0.00015 -0.00001 -0.00014 0.00000 -0.00014 0.00001 D9 0.00027 -0.00003 -0.00030 0.00000 -0.00030 -0.00003 D10 -3.13558 0.00001 -0.00589 0.00000 -0.00591 -3.14150 D11 3.14073 0.00000 0.00082 0.00000 0.00082 3.14155 D12 0.00487 0.00003 -0.00478 0.00000 -0.00479 0.00008 D13 -0.00232 0.00006 0.00233 0.00000 0.00235 0.00003 D14 -3.13226 0.00013 -0.00877 0.00000 -0.00878 -3.14104 D15 3.13288 0.00005 0.00857 0.00000 0.00861 3.14149 D16 0.00294 0.00012 -0.00253 0.00000 -0.00252 0.00042 D17 1.09850 0.00026 -0.03251 0.00000 -0.03251 1.06599 D18 -3.09035 0.00022 -0.04804 0.00000 -0.04806 -3.13841 D19 -1.03453 0.00028 -0.02695 0.00000 -0.02694 -1.06147 D20 -2.03692 0.00027 -0.03854 0.00000 -0.03855 -2.07547 D21 0.05742 0.00023 -0.05407 0.00000 -0.05410 0.00331 D22 2.11323 0.00030 -0.03298 0.00000 -0.03298 2.08025 D23 0.00311 -0.00006 -0.00308 0.00000 -0.00310 0.00001 D24 -3.13844 -0.00004 -0.00307 0.00000 -0.00308 -3.14153 D25 3.13337 0.00000 0.00773 0.00000 0.00774 3.14112 D26 -0.00817 0.00002 0.00774 0.00000 0.00776 -0.00042 D27 2.07434 -0.00101 0.05938 0.00000 0.05946 2.13380 D28 -2.19549 0.00041 0.05430 0.00000 0.05437 -2.14112 D29 -0.06950 -0.00037 0.06529 0.00000 0.06535 -0.00415 D30 -1.05577 -0.00097 0.04844 0.00000 0.04849 -1.00728 D31 0.95759 0.00045 0.04336 0.00000 0.04340 1.00098 D32 3.08358 -0.00033 0.05435 0.00000 0.05438 3.13796 D33 -0.00180 0.00002 0.00175 0.00000 0.00176 -0.00004 D34 3.14092 0.00001 0.00068 0.00000 0.00069 -3.14158 D35 3.13975 0.00000 0.00174 0.00000 0.00174 3.14149 D36 -0.00072 0.00000 0.00067 0.00000 0.00067 -0.00005 D37 -0.05668 0.00051 0.05326 0.00000 0.05331 -0.00337 D38 2.12353 -0.00149 0.01428 0.00000 0.01429 2.13782 D39 -2.21292 0.00182 0.06940 0.00000 0.06941 -2.14350 D40 0.06442 0.00043 -0.06070 0.00000 -0.06078 0.00364 D41 3.02163 -0.00016 0.11400 0.00000 0.11432 3.13595 D42 -2.05805 -0.00280 -0.11542 0.00000 -0.11555 -2.17360 D43 0.89916 -0.00340 0.05929 0.00000 0.05954 0.95870 D44 2.19358 0.00266 -0.01289 0.00000 -0.01302 2.18056 D45 -1.13240 0.00206 0.16181 0.00000 0.16207 -0.97032 D46 -0.00110 -0.00087 0.00111 0.00000 0.00111 0.00001 D47 -2.73287 0.00606 -0.38094 0.00000 -0.38067 -3.11353 Item Value Threshold Converged? Maximum Force 0.033544 0.000450 NO RMS Force 0.005630 0.000300 NO Maximum Displacement 0.287424 0.001800 NO RMS Displacement 0.054152 0.001200 NO Predicted change in Energy=-1.588849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784433 -0.032410 0.620270 2 6 0 -4.743684 -0.932546 0.415375 3 6 0 -3.443731 -0.481011 0.111041 4 6 0 -3.190538 0.893422 0.012210 5 6 0 -4.257384 1.797595 0.222812 6 6 0 -5.537314 1.343785 0.522783 7 1 0 -2.661014 -2.204798 -0.938232 8 1 0 -6.784079 -0.391944 0.854649 9 1 0 -4.936005 -2.002451 0.491196 10 6 0 -2.402132 -1.539231 -0.089320 11 6 0 -1.870693 1.489674 -0.301708 12 1 0 -4.071069 2.868341 0.148197 13 1 0 -6.346872 2.054160 0.681836 14 1 0 -1.939405 2.126208 -1.206372 15 8 0 -1.092550 -1.054153 -0.392614 16 1 0 -2.270009 -2.153719 0.824866 17 1 0 -1.558717 2.184526 0.503349 18 8 0 0.587648 1.347941 -0.851390 19 16 0 -0.409064 0.350543 -0.587231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391181 0.000000 3 C 2.437097 1.409390 0.000000 4 C 2.820495 2.430836 1.401050 0.000000 5 C 2.416355 2.779791 2.422100 1.414228 0.000000 6 C 1.401601 2.413104 2.807580 2.443536 1.390736 7 H 4.111440 2.790768 2.164499 3.283703 4.462686 8 H 1.087883 2.156021 3.423275 3.908377 3.402570 9 H 2.148848 1.089693 2.164758 3.414991 3.869483 10 C 3.770144 2.470961 1.498300 2.559237 3.830639 11 C 4.299319 3.825628 2.555075 1.481908 2.462971 12 H 3.401886 3.869178 3.407799 2.166594 1.089393 13 H 2.161921 3.400239 3.896297 3.429017 2.154644 14 H 4.772891 4.455336 3.285752 2.137764 2.742914 15 O 4.907511 3.741445 2.471884 2.891105 4.304346 16 H 4.110107 2.788909 2.164514 3.285248 4.463744 17 H 4.773379 4.457341 3.288202 2.137990 2.740660 18 O 6.683903 5.935352 4.530271 3.902189 4.983014 19 S 5.522617 4.630385 3.223084 2.896661 4.190429 6 7 8 9 10 6 C 0.000000 7 H 4.795842 0.000000 8 H 2.162709 4.847734 0.000000 9 H 3.399980 2.694401 2.478146 0.000000 10 C 4.303001 1.109347 4.626965 2.640471 0.000000 11 C 3.761007 3.831305 5.386929 4.713785 3.082500 12 H 2.148130 5.376367 4.299878 4.958868 4.718946 13 H 1.088722 5.860793 2.490871 4.299183 5.391485 14 H 4.067814 4.398890 5.836074 5.376539 3.859711 15 O 5.132639 2.020338 5.864102 4.056173 1.429089 16 H 4.795734 1.806657 4.845778 2.691051 1.109409 17 H 4.066504 4.749671 5.836609 5.379312 3.863803 18 O 6.277223 4.814904 7.764027 6.598364 4.225553 19 S 5.340188 3.424069 6.578079 5.214670 2.791323 11 12 13 14 15 11 C 0.000000 12 H 2.635297 0.000000 13 H 4.617594 2.475266 0.000000 14 H 1.108293 2.632415 4.795444 0.000000 15 O 2.661734 4.954797 6.198706 3.390290 0.000000 16 H 3.834441 5.377990 5.860675 4.749000 2.019335 17 H 1.108271 2.627860 4.793253 1.752561 3.392507 18 O 2.523030 5.001443 7.137022 2.667903 2.967085 19 S 1.874968 4.504491 6.306378 2.424513 1.574230 16 17 18 19 16 H 0.000000 17 H 4.407911 0.000000 18 O 4.820546 2.672466 0.000000 19 S 3.424685 2.423749 1.434579 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275510 0.238263 -0.000178 2 6 0 2.239170 1.166370 -0.001105 3 6 0 0.892721 0.749888 -0.001061 4 6 0 0.588012 -0.617626 -0.000107 5 6 0 1.650950 -1.550472 0.000829 6 6 0 2.976973 -1.131174 0.000819 7 1 0 -0.054811 2.472144 -0.907192 8 1 0 4.311311 0.570840 -0.000248 9 1 0 2.471468 2.231015 -0.001893 10 6 0 -0.139302 1.836087 -0.002238 11 6 0 -0.783739 -1.178296 -0.000634 12 1 0 1.424753 -2.616123 0.001512 13 1 0 3.782762 -1.863307 0.001534 14 1 0 -0.931164 -1.838472 -0.878555 15 8 0 -1.495798 1.386425 0.001948 16 1 0 -0.052230 2.476518 0.899458 17 1 0 -0.930375 -1.842959 0.873999 18 8 0 -3.298188 -0.970462 -0.005936 19 16 0 -2.241975 0.000274 0.004083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3664244 0.6601972 0.5195782 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7181683710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000040 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000722 0.000176 0.004255 Ang= 0.49 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) = -0.448750272362E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9987 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 0.000010058 -0.000086033 0.000000088 2 6 -0.000046836 0.000030719 0.000018734 3 6 -0.000118018 -0.000029605 0.000019490 4 6 0.000067268 0.000023405 -0.000020031 5 6 -0.000014902 -0.000011361 0.000016817 6 6 0.000060985 0.000078490 -0.000016328 7 1 -0.000001929 0.000025028 0.000008726 8 1 -0.000018032 -0.000029481 0.000004925 9 1 -0.000001926 -0.000005823 0.000001001 10 6 0.000079246 -0.000064291 -0.000151209 11 6 -0.000160253 0.000279337 0.000003169 12 1 -0.000014382 0.000000710 0.000003309 13 1 -0.000005272 0.000039126 -0.000000109 14 1 0.000033949 -0.000039206 0.000102424 15 8 -0.000137571 -0.000240774 0.000032926 16 1 -0.000004563 0.000008086 -0.000015784 17 1 -0.000023456 -0.000042511 -0.000103074 18 8 -0.000345991 -0.000144873 -0.000193497 19 16 0.000641626 0.000209058 0.000288422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641626 RMS 0.000132742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305480 RMS 0.000059575 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 16 17 18 15 20 19 21 ITU= 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00804 0.01754 0.01815 0.01820 0.01993 Eigenvalues --- 0.02019 0.02105 0.02123 0.02154 0.02205 Eigenvalues --- 0.02291 0.02772 0.04247 0.05118 0.05486 Eigenvalues --- 0.06502 0.07317 0.09323 0.12447 0.12578 Eigenvalues --- 0.13176 0.14002 0.15758 0.15952 0.16001 Eigenvalues --- 0.16185 0.19697 0.20331 0.21486 0.22017 Eigenvalues --- 0.22991 0.24886 0.29934 0.33234 0.33655 Eigenvalues --- 0.33682 0.33795 0.35005 0.37225 0.37230 Eigenvalues --- 0.38099 0.39510 0.40394 0.41681 0.44187 Eigenvalues --- 0.47295 0.48178 0.48441 0.54142 0.65215 Eigenvalues --- 1.70250 RFO step: Lambda=-8.04355398D-03 EMin=-8.03823426D-03 I= 1 Eig= -8.04D-03 Dot1= 1.24D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.24D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.32D-06. Quartic linear search produced a step of -0.01381. Iteration 1 RMS(Cart)= 0.02877403 RMS(Int)= 0.03097430 Iteration 2 RMS(Cart)= 0.01609972 RMS(Int)= 0.00959952 Iteration 3 RMS(Cart)= 0.00626385 RMS(Int)= 0.00526645 Iteration 4 RMS(Cart)= 0.00049430 RMS(Int)= 0.00525508 Iteration 5 RMS(Cart)= 0.00001162 RMS(Int)= 0.00525507 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00525507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 -0.00002 0.00000 0.01202 0.01202 2.64097 R2 2.64864 0.00010 0.00000 0.00171 0.00190 2.65054 R3 2.05580 0.00003 0.00000 0.00293 0.00293 2.05873 R4 2.66336 0.00003 0.00000 -0.00195 -0.00213 2.66123 R5 2.05922 0.00001 0.00000 0.00728 0.00728 2.06650 R6 2.64760 0.00009 0.00000 0.00261 -0.00056 2.64704 R7 2.83138 0.00012 0.00001 0.03276 0.02992 2.86129 R8 2.67250 0.00000 0.00000 0.01093 0.01093 2.68344 R9 2.80040 0.00000 0.00000 0.00941 0.00887 2.80927 R10 2.62811 -0.00004 0.00000 0.01154 0.01172 2.63983 R11 2.05865 0.00000 0.00000 0.00856 0.00856 2.06721 R12 2.05739 0.00003 0.00000 0.00437 0.00437 2.06175 R13 2.09636 -0.00002 0.00000 -0.00841 -0.00841 2.08795 R14 2.70059 -0.00001 0.00000 0.01039 0.01036 2.71094 R15 2.09648 -0.00002 0.00000 -0.00579 -0.00579 2.09069 R16 2.09437 -0.00011 -0.00001 -0.00539 -0.00540 2.08897 R17 2.09433 -0.00011 -0.00001 -0.00584 -0.00585 2.08848 R18 3.54318 0.00019 0.00001 -0.01617 -0.01321 3.52996 R19 2.97486 0.00025 0.00002 0.01013 0.01258 2.98744 R20 2.71096 -0.00031 0.00001 -0.00876 -0.00875 2.70221 A1 2.08651 -0.00001 0.00000 -0.00216 -0.00241 2.08410 A2 2.10055 -0.00002 0.00000 -0.00400 -0.00388 2.09667 A3 2.09612 0.00003 0.00000 0.00616 0.00629 2.10241 A4 2.11125 0.00001 0.00000 0.00289 0.00228 2.11353 A5 2.08633 -0.00001 0.00000 0.00459 0.00490 2.09122 A6 2.08561 0.00000 0.00000 -0.00748 -0.00717 2.07843 A7 2.09002 -0.00001 0.00000 0.00432 0.00549 2.09551 A8 2.03064 0.00003 0.00000 0.01791 0.02031 2.05095 A9 2.16253 -0.00002 0.00000 -0.02224 -0.02582 2.13671 A10 2.07186 -0.00001 0.00000 -0.00675 -0.00673 2.06514 A11 2.17804 0.00006 0.00001 0.01047 0.00934 2.18738 A12 2.03328 -0.00004 -0.00001 -0.00373 -0.00270 2.03058 A13 2.11503 0.00002 0.00000 0.00487 0.00461 2.11963 A14 2.08195 0.00000 0.00000 -0.00377 -0.00364 2.07831 A15 2.08621 -0.00003 0.00000 -0.00110 -0.00097 2.08524 A16 2.09170 0.00000 0.00000 -0.00317 -0.00324 2.08845 A17 2.09370 0.00003 0.00000 0.00659 0.00663 2.10033 A18 2.09779 -0.00003 0.00000 -0.00342 -0.00339 2.09440 A19 1.94319 -0.00002 -0.00001 -0.02280 -0.02110 1.92208 A20 2.01053 0.00003 0.00000 0.02083 0.01968 2.03021 A21 1.94314 -0.00001 -0.00001 -0.02524 -0.02673 1.91640 A22 1.82874 0.00000 0.00000 0.02029 0.02181 1.85055 A23 1.90293 0.00001 0.00001 0.01926 0.01888 1.92181 A24 1.82736 -0.00002 0.00000 -0.00824 -0.00881 1.81854 A25 1.92707 0.00002 0.00001 0.00830 0.00208 1.92915 A26 1.92741 0.00003 0.00001 0.02370 0.02655 1.95395 A27 2.07385 -0.00003 0.00000 0.00026 0.00643 2.08028 A28 1.82379 -0.00003 -0.00001 -0.00881 -0.00840 1.81539 A29 1.84727 0.00001 -0.00001 -0.00129 -0.00098 1.84629 A30 1.84636 0.00000 0.00000 -0.02526 -0.02961 1.81676 A31 2.38471 -0.00004 0.00000 -0.02621 -0.01785 2.36686 A32 1.75670 0.00000 0.00000 0.01647 0.00390 1.76060 A33 1.71859 -0.00014 -0.00002 0.05224 0.02148 1.74006 A34 2.80777 0.00014 0.00002 -0.07340 -0.07710 2.73067 D1 0.00000 0.00000 0.00000 0.00075 0.00113 0.00113 D2 -3.14158 0.00000 0.00000 0.00169 0.00224 -3.13934 D3 3.14156 0.00000 0.00000 -0.00057 -0.00056 3.14101 D4 -0.00001 0.00000 0.00000 0.00037 0.00055 0.00054 D5 0.00004 0.00000 0.00000 0.00001 -0.00017 -0.00013 D6 3.14158 0.00000 0.00000 -0.00128 -0.00168 3.13990 D7 -3.14153 0.00000 0.00000 0.00132 0.00153 -3.14001 D8 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 D9 -0.00003 0.00000 0.00000 -0.00003 0.00005 0.00003 D10 -3.14150 0.00000 0.00000 0.00496 0.00594 -3.13556 D11 3.14155 0.00000 0.00000 -0.00097 -0.00105 3.14050 D12 0.00008 0.00000 0.00000 0.00402 0.00484 0.00491 D13 0.00003 0.00000 0.00000 -0.00141 -0.00213 -0.00211 D14 -3.14104 0.00000 0.00000 0.01017 0.01175 -3.12929 D15 3.14149 0.00000 0.00000 -0.00679 -0.00831 3.13317 D16 0.00042 0.00000 0.00000 0.00479 0.00557 0.00599 D17 1.06599 0.00000 0.00000 0.02908 0.02905 1.09504 D18 -3.13841 0.00001 -0.00001 0.05326 0.05555 -3.08286 D19 -1.06147 0.00001 0.00000 0.03814 0.03747 -1.02400 D20 -2.07547 0.00000 -0.00001 0.03430 0.03508 -2.04039 D21 0.00331 0.00002 -0.00001 0.05848 0.06158 0.06490 D22 2.08025 0.00001 0.00000 0.04336 0.04350 2.12375 D23 0.00001 0.00000 0.00000 0.00218 0.00313 0.00313 D24 -3.14153 0.00000 0.00000 0.00287 0.00365 -3.13787 D25 3.14112 0.00000 0.00000 -0.00844 -0.00951 3.13160 D26 -0.00042 0.00000 0.00000 -0.00775 -0.00898 -0.00940 D27 2.13380 -0.00001 0.00001 -0.06554 -0.06926 2.06454 D28 -2.14112 -0.00002 0.00001 -0.05753 -0.06250 -2.20362 D29 -0.00415 -0.00002 0.00001 -0.07134 -0.07490 -0.07905 D30 -1.00728 -0.00001 0.00001 -0.05419 -0.05562 -1.06290 D31 1.00098 -0.00001 0.00001 -0.04618 -0.04886 0.95213 D32 3.13796 -0.00002 0.00001 -0.05999 -0.06126 3.07670 D33 -0.00004 0.00000 0.00000 -0.00149 -0.00198 -0.00202 D34 -3.14158 0.00000 0.00000 -0.00019 -0.00048 3.14113 D35 3.14149 0.00000 0.00000 -0.00218 -0.00251 3.13898 D36 -0.00005 0.00000 0.00000 -0.00088 -0.00101 -0.00106 D37 -0.00337 -0.00001 0.00001 -0.05520 -0.05954 -0.06291 D38 2.13782 -0.00001 0.00000 -0.05644 -0.05764 2.08019 D39 -2.14350 -0.00001 0.00001 -0.03008 -0.03121 -2.17472 D40 0.00364 0.00002 -0.00001 0.06542 0.06787 0.07151 D41 3.13595 -0.00004 0.00001 -0.10564 -0.12375 3.01220 D42 -2.17360 0.00001 -0.00001 0.05511 0.06119 -2.11241 D43 0.95870 -0.00006 0.00001 -0.11595 -0.13043 0.82827 D44 2.18056 0.00004 0.00000 0.07581 0.08266 2.26322 D45 -0.97032 -0.00003 0.00002 -0.09525 -0.10896 -1.07928 D46 0.00001 -0.00001 0.00000 -0.00424 -0.00314 -0.00312 D47 -3.11353 0.00020 -0.00006 0.50616 0.48371 -2.62982 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.197235 0.001800 NO RMS Displacement 0.039309 0.001200 NO Predicted change in Energy=-1.520921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.801806 -0.031714 0.622069 2 6 0 -4.756364 -0.935479 0.413775 3 6 0 -3.454971 -0.486445 0.117222 4 6 0 -3.189829 0.885993 0.026511 5 6 0 -4.260626 1.794439 0.237600 6 6 0 -5.550013 1.345209 0.532739 7 1 0 -2.637183 -2.158009 -0.979060 8 1 0 -6.802735 -0.396451 0.850048 9 1 0 -4.945653 -2.010498 0.479716 10 6 0 -2.385744 -1.536046 -0.101143 11 6 0 -1.868247 1.486903 -0.293354 12 1 0 -4.068155 2.868928 0.166228 13 1 0 -6.355290 2.064124 0.690989 14 1 0 -1.925180 2.073432 -1.228623 15 8 0 -1.054849 -1.050819 -0.327555 16 1 0 -2.293510 -2.170362 0.800597 17 1 0 -1.555216 2.225336 0.467002 18 8 0 0.576360 1.324099 -0.950185 19 16 0 -0.382033 0.371293 -0.482859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397542 0.000000 3 C 2.443212 1.408261 0.000000 4 C 2.831837 2.433468 1.400756 0.000000 5 C 2.420307 2.780152 2.421984 1.420013 0.000000 6 C 1.402604 2.417761 2.813684 2.457156 1.396937 7 H 4.135164 2.815226 2.159800 3.253082 4.442710 8 H 1.089434 2.160676 3.428215 3.921220 3.411365 9 H 2.160752 1.093547 2.162469 3.417305 3.873684 10 C 3.802043 2.499132 1.514130 2.555214 3.836933 11 C 4.314751 3.835255 2.565222 1.486601 2.469811 12 H 3.409848 3.874071 3.411295 2.173249 1.093923 13 H 2.168786 3.410430 3.904673 3.442335 2.160072 14 H 4.783819 4.445966 3.271778 2.141194 2.771634 15 O 4.947116 3.776783 2.505380 2.904263 4.323413 16 H 4.112642 2.782125 2.156749 3.277789 4.461632 17 H 4.811636 4.498992 3.329440 2.158664 2.749098 18 O 6.707549 5.950128 4.546323 3.915361 5.002848 19 S 5.545919 4.652566 3.246345 2.899671 4.193791 6 7 8 9 10 6 C 0.000000 7 H 4.800277 0.000000 8 H 2.168728 4.878580 0.000000 9 H 3.410108 2.734743 2.488181 0.000000 10 C 4.326203 1.104897 4.659748 2.667515 0.000000 11 C 3.775964 3.787722 5.404032 4.722274 3.072940 12 H 2.156839 5.350651 4.313727 4.967603 4.722901 13 H 1.091033 5.868543 2.505981 4.316742 5.417194 14 H 4.095378 4.298177 5.849080 5.359120 3.809417 15 O 5.166000 2.038164 5.903655 4.087913 1.434569 16 H 4.799563 1.812579 4.845855 2.676263 1.106345 17 H 4.091130 4.740829 5.878515 5.425635 3.893656 18 O 6.303329 4.738436 7.787951 6.607328 4.204207 19 S 5.356115 3.424805 6.602385 5.236994 2.792580 11 12 13 14 15 11 C 0.000000 12 H 2.638334 0.000000 13 H 4.629867 2.480740 0.000000 14 H 1.105435 2.677829 4.828133 0.000000 15 O 2.665111 4.968728 6.231772 3.366058 0.000000 16 H 3.840984 5.380171 5.868641 4.718388 2.015040 17 H 1.105176 2.611425 4.808000 1.742152 3.408061 18 O 2.536540 5.020398 7.161624 2.626163 2.947668 19 S 1.867975 4.499666 6.318496 2.415522 1.580886 16 17 18 19 16 H 0.000000 17 H 4.469734 0.000000 18 O 4.848984 2.713718 0.000000 19 S 3.429433 2.390830 1.429948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.293345 0.240195 -0.007118 2 6 0 2.251015 1.171018 -0.022710 3 6 0 0.905258 0.756155 -0.017667 4 6 0 0.591830 -0.608924 0.003290 5 6 0 1.659397 -1.545175 0.016390 6 6 0 2.993133 -1.129763 0.012517 7 1 0 -0.085221 2.417712 -0.978353 8 1 0 4.328869 0.578627 -0.011850 9 1 0 2.477465 2.240718 -0.040198 10 6 0 -0.158723 1.833122 -0.043660 11 6 0 -0.782516 -1.175581 -0.004257 12 1 0 1.428691 -2.614416 0.029233 13 1 0 3.794961 -1.869566 0.023264 14 1 0 -0.942134 -1.793572 -0.906807 15 8 0 -1.519199 1.385350 0.037543 16 1 0 -0.039532 2.498938 0.831829 17 1 0 -0.944307 -1.878264 0.833284 18 8 0 -3.306078 -0.952893 -0.131077 19 16 0 -2.245813 -0.017882 0.084198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3714403 0.6539436 0.5165271 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1673153897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000092 -0.000881 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) = -0.456763875561E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 0.9987 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 0.004606456 -0.001850058 -0.001007668 2 6 -0.001310375 0.000844873 0.000437656 3 6 0.009153619 -0.001945568 -0.002460938 4 6 -0.003676588 0.006893488 0.000919763 5 6 0.000113379 -0.002466973 0.000509750 6 6 0.005322927 -0.000160033 -0.001196785 7 1 0.001288304 -0.001039456 -0.000948780 8 1 0.001064266 0.000648036 -0.000222958 9 1 -0.000380828 0.002317276 0.000062395 10 6 -0.006743619 0.006467981 -0.000506056 11 6 -0.001769404 -0.001731430 -0.000717759 12 1 -0.000671891 -0.002673008 0.000247657 13 1 0.001063150 -0.001300602 -0.000196372 14 1 -0.001544882 0.000968277 -0.001475526 15 8 -0.007172077 -0.001548670 0.000826587 16 1 0.001498181 -0.001805400 0.000221676 17 1 -0.002538962 0.001002456 0.002072098 18 8 0.000486398 0.002923166 -0.006853098 19 16 0.001211947 -0.005544355 0.010288359 ------------------------------------------------------------------- Cartesian Forces: Max 0.010288359 RMS 0.003262115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008690302 RMS 0.002247097 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 20 19 21 22 ITU= 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02021 0.01021 0.01815 0.01820 0.01845 Eigenvalues --- 0.02016 0.02020 0.02124 0.02152 0.02202 Eigenvalues --- 0.02288 0.02512 0.04261 0.04983 0.05419 Eigenvalues --- 0.06446 0.07354 0.09427 0.11505 0.12492 Eigenvalues --- 0.12899 0.13419 0.14235 0.15947 0.16000 Eigenvalues --- 0.16175 0.17048 0.20125 0.22000 0.22584 Eigenvalues --- 0.22993 0.24868 0.29806 0.33539 0.33658 Eigenvalues --- 0.33683 0.33851 0.35785 0.37222 0.37229 Eigenvalues --- 0.38050 0.39191 0.40318 0.40965 0.44250 Eigenvalues --- 0.47189 0.47369 0.48439 0.55148 0.67014 Eigenvalues --- 1.66231 RFO step: Lambda=-2.47338924D-02 EMin=-2.02118817D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.293) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.04493666 RMS(Int)= 0.01168681 Iteration 2 RMS(Cart)= 0.00754590 RMS(Int)= 0.00348257 Iteration 3 RMS(Cart)= 0.00023529 RMS(Int)= 0.00347673 Iteration 4 RMS(Cart)= 0.00000449 RMS(Int)= 0.00347672 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00347672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64097 -0.00676 0.00000 -0.04120 -0.04123 2.59975 R2 2.65054 -0.00278 0.00000 -0.00225 -0.00229 2.64825 R3 2.05873 -0.00124 0.00000 -0.00666 -0.00666 2.05208 R4 2.66123 -0.00328 0.00000 -0.00278 -0.00277 2.65846 R5 2.06650 -0.00221 0.00000 -0.02329 -0.02329 2.04322 R6 2.64704 -0.00014 0.00000 0.00767 0.00853 2.65557 R7 2.86129 -0.00869 0.00000 -0.06698 -0.06659 2.79470 R8 2.68344 -0.00717 0.00000 -0.04068 -0.04066 2.64278 R9 2.80927 -0.00618 0.00000 -0.04867 -0.04807 2.76120 R10 2.63983 -0.00690 0.00000 -0.04370 -0.04371 2.59612 R11 2.06721 -0.00276 0.00000 -0.03058 -0.03058 2.03664 R12 2.06175 -0.00167 0.00000 -0.00979 -0.00979 2.05196 R13 2.08795 0.00105 0.00000 0.00497 0.00497 2.09292 R14 2.71094 -0.00632 0.00000 -0.05880 -0.05907 2.65187 R15 2.09069 0.00134 0.00000 0.00767 0.00767 2.09836 R16 2.08897 0.00184 0.00000 -0.02247 -0.02247 2.06650 R17 2.08848 0.00138 0.00000 -0.02617 -0.02617 2.06231 R18 3.52996 0.00177 0.00000 0.10016 0.09960 3.62956 R19 2.98744 0.00051 0.00000 0.08287 0.08218 3.06962 R20 2.70221 0.00451 0.00000 0.00189 0.00189 2.70410 A1 2.08410 0.00073 0.00000 0.00104 0.00111 2.08521 A2 2.09667 -0.00011 0.00000 -0.00741 -0.00745 2.08922 A3 2.10241 -0.00062 0.00000 0.00638 0.00634 2.10875 A4 2.11353 -0.00091 0.00000 -0.00504 -0.00491 2.10862 A5 2.09122 -0.00037 0.00000 -0.02111 -0.02118 2.07004 A6 2.07843 0.00128 0.00000 0.02616 0.02609 2.10452 A7 2.09551 -0.00116 0.00000 -0.00920 -0.00937 2.08614 A8 2.05095 -0.00419 0.00000 -0.05541 -0.05589 1.99506 A9 2.13671 0.00535 0.00000 0.06460 0.06526 2.20196 A10 2.06514 0.00112 0.00000 0.00735 0.00707 2.07221 A11 2.18738 -0.00120 0.00000 0.01889 0.01982 2.20720 A12 2.03058 0.00008 0.00000 -0.02624 -0.02688 2.00370 A13 2.11963 -0.00090 0.00000 -0.00470 -0.00454 2.11509 A14 2.07831 0.00066 0.00000 0.02047 0.02039 2.09870 A15 2.08524 0.00024 0.00000 -0.01578 -0.01585 2.06939 A16 2.08845 0.00111 0.00000 0.01056 0.01064 2.09910 A17 2.10033 -0.00083 0.00000 0.00367 0.00363 2.10395 A18 2.09440 -0.00028 0.00000 -0.01423 -0.01427 2.08013 A19 1.92208 0.00184 0.00000 0.04049 0.03896 1.96105 A20 2.03021 -0.00251 0.00000 -0.05109 -0.05090 1.97932 A21 1.91640 0.00240 0.00000 0.05738 0.05740 1.97380 A22 1.85055 -0.00026 0.00000 -0.01009 -0.00993 1.84062 A23 1.92181 -0.00104 0.00000 -0.02280 -0.02451 1.89730 A24 1.81854 -0.00067 0.00000 -0.01983 -0.01845 1.80010 A25 1.92915 -0.00058 0.00000 0.01208 0.01546 1.94461 A26 1.95395 -0.00143 0.00000 -0.01616 -0.01856 1.93539 A27 2.08028 -0.00287 0.00000 -0.05822 -0.05948 2.02081 A28 1.81539 0.00026 0.00000 0.01444 0.01380 1.82919 A29 1.84629 0.00237 0.00000 0.02574 0.02424 1.87054 A30 1.81676 0.00290 0.00000 0.03314 0.03425 1.85101 A31 2.36686 0.00033 0.00000 0.02942 0.02667 2.39353 A32 1.76060 0.00083 0.00000 -0.00740 -0.00579 1.75481 A33 1.74006 -0.00028 0.00000 -0.13071 -0.12414 1.61592 A34 2.73067 -0.00170 0.00000 0.07619 0.05390 2.78457 D1 0.00113 0.00003 0.00000 -0.00016 -0.00040 0.00073 D2 -3.13934 0.00001 0.00000 -0.00187 -0.00227 3.14158 D3 3.14101 0.00003 0.00000 0.00132 0.00134 -3.14084 D4 0.00054 0.00001 0.00000 -0.00039 -0.00053 0.00001 D5 -0.00013 0.00000 0.00000 0.00038 0.00056 0.00043 D6 3.13990 -0.00002 0.00000 0.00084 0.00110 3.14100 D7 -3.14001 0.00000 0.00000 -0.00108 -0.00118 -3.14119 D8 0.00003 -0.00001 0.00000 -0.00062 -0.00064 -0.00061 D9 0.00003 -0.00003 0.00000 -0.00132 -0.00144 -0.00141 D10 -3.13556 0.00007 0.00000 0.00014 -0.00069 -3.13625 D11 3.14050 -0.00001 0.00000 0.00035 0.00044 3.14094 D12 0.00491 0.00009 0.00000 0.00181 0.00119 0.00611 D13 -0.00211 0.00000 0.00000 0.00246 0.00304 0.00093 D14 -3.12929 0.00016 0.00000 0.00275 0.00208 -3.12721 D15 3.13317 -0.00015 0.00000 0.00048 0.00172 3.13489 D16 0.00599 0.00002 0.00000 0.00077 0.00076 0.00675 D17 1.09504 0.00100 0.00000 0.04099 0.04221 1.13725 D18 -3.08286 0.00030 0.00000 0.02294 0.02226 -3.06060 D19 -1.02400 -0.00045 0.00000 0.00599 0.00522 -1.01878 D20 -2.04039 0.00113 0.00000 0.04278 0.04334 -1.99706 D21 0.06490 0.00043 0.00000 0.02472 0.02338 0.08828 D22 2.12375 -0.00032 0.00000 0.00778 0.00635 2.13010 D23 0.00313 0.00003 0.00000 -0.00226 -0.00292 0.00021 D24 -3.13787 0.00003 0.00000 -0.00164 -0.00212 -3.13999 D25 3.13160 -0.00013 0.00000 -0.00217 -0.00172 3.12989 D26 -0.00940 -0.00013 0.00000 -0.00156 -0.00092 -0.01032 D27 2.06454 -0.00017 0.00000 -0.03675 -0.03420 2.03034 D28 -2.20362 -0.00107 0.00000 -0.02115 -0.01893 -2.22255 D29 -0.07905 -0.00064 0.00000 -0.03682 -0.03390 -0.11295 D30 -1.06290 -0.00001 0.00000 -0.03671 -0.03536 -1.09826 D31 0.95213 -0.00092 0.00000 -0.02111 -0.02009 0.93203 D32 3.07670 -0.00049 0.00000 -0.03678 -0.03507 3.04163 D33 -0.00202 -0.00003 0.00000 0.00083 0.00112 -0.00090 D34 3.14113 -0.00002 0.00000 0.00036 0.00057 -3.14149 D35 3.13898 -0.00003 0.00000 0.00022 0.00034 3.13932 D36 -0.00106 -0.00002 0.00000 -0.00025 -0.00021 -0.00127 D37 -0.06291 0.00020 0.00000 -0.00522 -0.00340 -0.06631 D38 2.08019 0.00072 0.00000 0.00573 0.00644 2.08662 D39 -2.17472 -0.00086 0.00000 -0.03298 -0.03268 -2.20740 D40 0.07151 0.00086 0.00000 0.04180 0.03784 0.10935 D41 3.01220 -0.00166 0.00000 -0.04948 -0.03633 2.97587 D42 -2.11241 0.00169 0.00000 0.04565 0.03988 -2.07253 D43 0.82827 -0.00083 0.00000 -0.04563 -0.03429 0.79398 D44 2.26322 -0.00058 0.00000 0.00751 0.00059 2.26381 D45 -1.07928 -0.00311 0.00000 -0.08377 -0.07358 -1.15286 D46 -0.00312 -0.00066 0.00000 -0.02421 -0.02349 -0.02661 D47 -2.62982 0.00416 0.00000 0.34097 0.35055 -2.27928 Item Value Threshold Converged? Maximum Force 0.008690 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.215523 0.001800 NO RMS Displacement 0.049291 0.001200 NO Predicted change in Energy=-7.510036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.744737 -0.035925 0.612568 2 6 0 -4.719332 -0.929519 0.406024 3 6 0 -3.420256 -0.479394 0.107922 4 6 0 -3.168803 0.900312 0.018688 5 6 0 -4.225462 1.791329 0.231662 6 6 0 -5.489473 1.339138 0.523451 7 1 0 -2.659520 -2.178979 -0.984142 8 1 0 -6.740479 -0.403243 0.842304 9 1 0 -4.931980 -1.987166 0.478202 10 6 0 -2.432303 -1.561310 -0.093373 11 6 0 -1.889166 1.531163 -0.296839 12 1 0 -4.060406 2.854438 0.167745 13 1 0 -6.285965 2.059773 0.682692 14 1 0 -1.940633 2.091486 -1.234511 15 8 0 -1.123885 -1.092493 -0.287119 16 1 0 -2.333003 -2.229829 0.787663 17 1 0 -1.624966 2.273978 0.457759 18 8 0 0.462310 1.373799 -0.952876 19 16 0 -0.382986 0.346375 -0.426103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375727 0.000000 3 C 2.419616 1.406796 0.000000 4 C 2.804402 2.429496 1.405269 0.000000 5 C 2.406688 2.770798 2.412437 1.398499 0.000000 6 C 1.401393 2.398689 2.785926 2.415132 1.373805 7 H 4.081755 2.781463 2.158683 3.278272 4.437759 8 H 1.085912 2.133622 3.401323 3.890305 3.393279 9 H 2.118011 1.081225 2.166977 3.414304 3.851879 10 C 3.714482 2.424678 1.478890 2.571881 3.815922 11 C 4.260072 3.815601 2.559377 1.461164 2.409415 12 H 3.374765 3.848284 3.395263 2.153088 1.077743 13 H 2.165594 3.386259 3.871695 3.391453 2.126303 14 H 4.733793 4.420294 3.255893 2.120803 2.731337 15 O 4.824732 3.665275 2.409412 2.871667 4.266772 16 H 4.060025 2.744271 2.169836 3.329815 4.478868 17 H 4.725688 4.454230 3.305527 2.112622 2.654553 18 O 6.554797 5.831063 4.431020 3.788549 4.853109 19 S 5.474794 4.596111 3.192505 2.874972 4.157544 6 7 8 9 10 6 C 0.000000 7 H 4.760107 0.000000 8 H 2.168543 4.810756 0.000000 9 H 3.373002 2.709117 2.431471 0.000000 10 C 4.259033 1.107525 4.558179 2.599315 0.000000 11 C 3.697561 3.851102 5.345542 4.715723 3.146392 12 H 2.113029 5.350198 4.272038 4.929215 4.713570 13 H 1.085851 5.822067 2.509683 4.272331 5.344646 14 H 4.031218 4.337783 5.794426 5.340126 3.858349 15 O 5.062431 2.006108 5.770337 3.985943 1.403312 16 H 4.771859 1.802358 4.771295 2.628561 1.110407 17 H 3.976512 4.793559 5.786524 5.393895 3.957900 18 O 6.132247 4.729591 7.632871 6.514785 4.210985 19 S 5.288047 3.445494 6.525987 5.191968 2.819516 11 12 13 14 15 11 C 0.000000 12 H 2.584798 0.000000 13 H 4.535499 2.418631 0.000000 14 H 1.093544 2.653650 4.749588 0.000000 15 O 2.733005 4.940478 6.125715 3.420870 0.000000 16 H 3.939314 5.405367 5.834177 4.787161 1.977538 17 H 1.091327 2.520399 4.671337 1.731105 3.484114 18 O 2.446341 4.889074 6.977453 2.523594 3.006965 19 S 1.920680 4.490708 6.245825 2.474915 1.624373 16 17 18 19 16 H 0.000000 17 H 4.571042 0.000000 18 O 4.881535 2.675245 0.000000 19 S 3.451466 2.457515 1.430949 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.230055 0.229861 -0.002808 2 6 0 2.211533 1.154304 -0.028163 3 6 0 0.865858 0.744139 -0.028058 4 6 0 0.559820 -0.627180 -0.003438 5 6 0 1.610313 -1.550024 0.021543 6 6 0 2.920458 -1.136671 0.022525 7 1 0 -0.056425 2.431788 -1.008438 8 1 0 4.262448 0.566564 -0.002632 9 1 0 2.466363 2.204891 -0.047515 10 6 0 -0.109294 1.855393 -0.064200 11 6 0 -0.775975 -1.219191 -0.016680 12 1 0 1.403560 -2.607601 0.039234 13 1 0 3.710553 -1.881275 0.042192 14 1 0 -0.940181 -1.814082 -0.919442 15 8 0 -1.442665 1.430631 0.040606 16 1 0 -0.000503 2.558155 0.788614 17 1 0 -0.897445 -1.923983 0.807642 18 8 0 -3.207068 -0.994973 -0.171906 19 16 0 -2.239195 0.017281 0.121651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3022342 0.6817918 0.5306777 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0894094826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001092 0.000160 0.002598 Ang= 0.32 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) = -0.409170763542E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9988 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 -0.012423828 0.007603796 0.002617373 2 6 0.003802712 -0.004659532 -0.000295305 3 6 -0.008891669 0.007851666 0.001598592 4 6 -0.000677521 -0.016951051 -0.000358652 5 6 -0.002103140 0.008841195 0.000627949 6 6 -0.017889677 -0.002503816 0.004058950 7 1 -0.002333917 -0.001358554 -0.001677205 8 1 -0.002476030 0.001367789 0.000468963 9 1 0.001172813 -0.005776134 -0.000152825 10 6 0.004263719 -0.003302224 -0.004966339 11 6 0.015937631 -0.019528609 0.001131939 12 1 0.002843758 0.007599192 -0.000861422 13 1 -0.003648769 0.000052359 0.000792613 14 1 0.001967998 0.001901325 -0.006370952 15 8 0.030699076 0.013986179 -0.004935819 16 1 -0.002472682 -0.001012522 0.001781119 17 1 0.004699057 0.004676059 0.004797418 18 8 0.013291011 -0.002379915 -0.010508949 19 16 -0.025760543 0.003592794 0.012252549 ------------------------------------------------------------------- Cartesian Forces: Max 0.030699076 RMS 0.008729268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023120386 RMS 0.006568655 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 20 19 21 23 22 DE= 4.76D-03 DEPred=-7.51D-03 R=-6.34D-01 Trust test=-6.34D-01 RLast= 4.75D-01 DXMaxT set to 1.46D-01 ITU= -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72116. Iteration 1 RMS(Cart)= 0.03430098 RMS(Int)= 0.00620104 Iteration 2 RMS(Cart)= 0.00453679 RMS(Int)= 0.00066227 Iteration 3 RMS(Cart)= 0.00007907 RMS(Int)= 0.00065386 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00065386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59975 0.01963 0.02973 0.00000 0.02974 2.62948 R2 2.64825 0.00219 0.00165 0.00000 0.00166 2.64991 R3 2.05208 0.00191 0.00480 0.00000 0.00480 2.05688 R4 2.65846 0.01026 0.00200 0.00000 0.00200 2.66046 R5 2.04322 0.00541 0.01679 0.00000 0.01679 2.06001 R6 2.65557 -0.00527 -0.00615 0.00000 -0.00625 2.64933 R7 2.79470 0.01523 0.04803 0.00000 0.04802 2.84272 R8 2.64278 0.02312 0.02932 0.00000 0.02931 2.67209 R9 2.76120 0.01993 0.03467 0.00000 0.03456 2.79576 R10 2.59612 0.02162 0.03152 0.00000 0.03153 2.62764 R11 2.03664 0.00798 0.02205 0.00000 0.02205 2.05869 R12 2.05196 0.00283 0.00706 0.00000 0.00706 2.05902 R13 2.09292 0.00259 -0.00358 0.00000 -0.00358 2.08934 R14 2.65187 0.01826 0.04260 0.00000 0.04265 2.69452 R15 2.09836 0.00180 -0.00553 0.00000 -0.00553 2.09283 R16 2.06650 0.00634 0.01620 0.00000 0.01620 2.08270 R17 2.06231 0.00764 0.01887 0.00000 0.01887 2.08118 R18 3.62956 -0.00796 -0.07183 0.00000 -0.07179 3.55777 R19 3.06962 -0.01609 -0.05926 0.00000 -0.05918 3.01044 R20 2.70410 0.01001 -0.00136 0.00000 -0.00136 2.70274 A1 2.08521 -0.00075 -0.00080 0.00000 -0.00081 2.08440 A2 2.08922 0.00257 0.00537 0.00000 0.00538 2.09460 A3 2.10875 -0.00182 -0.00457 0.00000 -0.00457 2.10418 A4 2.10862 0.00252 0.00354 0.00000 0.00353 2.11214 A5 2.07004 0.00114 0.01527 0.00000 0.01528 2.08533 A6 2.10452 -0.00365 -0.01882 0.00000 -0.01881 2.08572 A7 2.08614 0.00209 0.00676 0.00000 0.00677 2.09291 A8 1.99506 0.00774 0.04030 0.00000 0.04036 2.03542 A9 2.20196 -0.00983 -0.04706 0.00000 -0.04713 2.15484 A10 2.07221 -0.00090 -0.00510 0.00000 -0.00505 2.06716 A11 2.20720 -0.00683 -0.01430 0.00000 -0.01447 2.19273 A12 2.00370 0.00773 0.01939 0.00000 0.01950 2.02321 A13 2.11509 0.00033 0.00327 0.00000 0.00325 2.11834 A14 2.09870 -0.00189 -0.01471 0.00000 -0.01469 2.08401 A15 2.06939 0.00155 0.01143 0.00000 0.01145 2.08084 A16 2.09910 -0.00329 -0.00768 0.00000 -0.00769 2.09141 A17 2.10395 -0.00086 -0.00261 0.00000 -0.00261 2.10134 A18 2.08013 0.00415 0.01029 0.00000 0.01030 2.09043 A19 1.96105 -0.00204 -0.02810 0.00000 -0.02776 1.93328 A20 1.97932 0.00816 0.03670 0.00000 0.03667 2.01599 A21 1.97380 -0.00493 -0.04139 0.00000 -0.04145 1.93235 A22 1.84062 -0.00094 0.00716 0.00000 0.00715 1.84777 A23 1.89730 0.00088 0.01768 0.00000 0.01802 1.91532 A24 1.80010 -0.00087 0.01330 0.00000 0.01302 1.81312 A25 1.94461 -0.00377 -0.01115 0.00000 -0.01180 1.93281 A26 1.93539 0.00081 0.01339 0.00000 0.01393 1.94932 A27 2.02081 0.01232 0.04289 0.00000 0.04297 2.06378 A28 1.82919 0.00148 -0.00995 0.00000 -0.00984 1.81935 A29 1.87054 -0.00507 -0.01748 0.00000 -0.01715 1.85339 A30 1.85101 -0.00697 -0.02470 0.00000 -0.02485 1.82616 A31 2.39353 -0.00114 -0.01924 0.00000 -0.01889 2.37465 A32 1.75481 -0.00285 0.00418 0.00000 0.00414 1.75895 A33 1.61592 0.01293 0.08953 0.00000 0.08883 1.70475 A34 2.78457 -0.01287 -0.03887 0.00000 -0.03531 2.74926 D1 0.00073 0.00010 0.00029 0.00000 0.00034 0.00107 D2 3.14158 0.00022 0.00164 0.00000 0.00171 -3.13989 D3 -3.14084 -0.00006 -0.00097 0.00000 -0.00097 3.14138 D4 0.00001 0.00006 0.00038 0.00000 0.00041 0.00042 D5 0.00043 -0.00009 -0.00040 0.00000 -0.00044 -0.00001 D6 3.14100 -0.00016 -0.00080 0.00000 -0.00085 3.14015 D7 -3.14119 0.00007 0.00085 0.00000 0.00087 -3.14032 D8 -0.00061 0.00001 0.00046 0.00000 0.00046 -0.00015 D9 -0.00141 0.00013 0.00104 0.00000 0.00106 -0.00035 D10 -3.13625 0.00033 0.00049 0.00000 0.00065 -3.13559 D11 3.14094 0.00001 -0.00032 0.00000 -0.00033 3.14061 D12 0.00611 0.00020 -0.00086 0.00000 -0.00074 0.00536 D13 0.00093 -0.00038 -0.00219 0.00000 -0.00231 -0.00138 D14 -3.12721 0.00034 -0.00150 0.00000 -0.00135 -3.12856 D15 3.13489 -0.00051 -0.00124 0.00000 -0.00148 3.13341 D16 0.00675 0.00021 -0.00055 0.00000 -0.00052 0.00623 D17 1.13725 -0.00220 -0.03044 0.00000 -0.03070 1.10655 D18 -3.06060 0.00094 -0.01605 0.00000 -0.01588 -3.07647 D19 -1.01878 0.00204 -0.00377 0.00000 -0.00361 -1.02239 D20 -1.99706 -0.00205 -0.03125 0.00000 -0.03139 -2.02844 D21 0.08828 0.00108 -0.01686 0.00000 -0.01657 0.07171 D22 2.13010 0.00219 -0.00458 0.00000 -0.00430 2.12580 D23 0.00021 0.00039 0.00211 0.00000 0.00224 0.00245 D24 -3.13999 0.00033 0.00153 0.00000 0.00163 -3.13836 D25 3.12989 -0.00035 0.00124 0.00000 0.00114 3.13102 D26 -0.01032 -0.00041 0.00066 0.00000 0.00052 -0.00979 D27 2.03034 -0.00182 0.02466 0.00000 0.02410 2.05444 D28 -2.22255 -0.00181 0.01365 0.00000 0.01320 -2.20935 D29 -0.11295 -0.00141 0.02445 0.00000 0.02387 -0.08908 D30 -1.09826 -0.00107 0.02550 0.00000 0.02520 -1.07306 D31 0.93203 -0.00106 0.01449 0.00000 0.01430 0.94633 D32 3.04163 -0.00066 0.02529 0.00000 0.02497 3.06660 D33 -0.00090 -0.00016 -0.00081 0.00000 -0.00087 -0.00177 D34 -3.14149 -0.00009 -0.00041 0.00000 -0.00045 3.14124 D35 3.13932 -0.00010 -0.00025 0.00000 -0.00027 3.13905 D36 -0.00127 -0.00004 0.00015 0.00000 0.00014 -0.00113 D37 -0.06631 -0.00293 0.00245 0.00000 0.00198 -0.06433 D38 2.08662 -0.00111 -0.00464 0.00000 -0.00483 2.08179 D39 -2.20740 -0.00085 0.02357 0.00000 0.02347 -2.18393 D40 0.10935 0.00089 -0.02729 0.00000 -0.02654 0.08281 D41 2.97587 -0.00740 0.02620 0.00000 0.02347 2.99934 D42 -2.07253 0.00114 -0.02876 0.00000 -0.02760 -2.10013 D43 0.79398 -0.00714 0.02473 0.00000 0.02242 0.81640 D44 2.26381 0.00476 -0.00042 0.00000 0.00095 2.26476 D45 -1.15286 -0.00352 0.05306 0.00000 0.05096 -1.10190 D46 -0.02661 0.00172 0.01694 0.00000 0.01690 -0.00971 D47 -2.27928 -0.00533 -0.25280 0.00000 -0.25521 -2.53449 Item Value Threshold Converged? Maximum Force 0.023120 0.000450 NO RMS Force 0.006569 0.000300 NO Maximum Displacement 0.155005 0.001800 NO RMS Displacement 0.035458 0.001200 NO Predicted change in Energy=-8.882453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.786055 -0.032815 0.619155 2 6 0 -4.746183 -0.933759 0.411465 3 6 0 -3.445358 -0.484395 0.114863 4 6 0 -3.183968 0.890041 0.024856 5 6 0 -4.250836 1.793667 0.236233 6 6 0 -5.533233 1.343597 0.530087 7 1 0 -2.643171 -2.163981 -0.980756 8 1 0 -6.785607 -0.398275 0.847325 9 1 0 -4.942105 -2.003996 0.478920 10 6 0 -2.398707 -1.543527 -0.098888 11 6 0 -1.873918 1.499252 -0.293608 12 1 0 -4.066007 2.865054 0.167066 13 1 0 -6.336078 2.063011 0.688472 14 1 0 -1.929812 2.077860 -1.229961 15 8 0 -1.073929 -1.062750 -0.315565 16 1 0 -2.304448 -2.187607 0.797094 17 1 0 -1.574148 2.239442 0.464777 18 8 0 0.544335 1.338931 -0.953659 19 16 0 -0.381817 0.364182 -0.466158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391463 0.000000 3 C 2.436616 1.407852 0.000000 4 C 2.824130 2.432330 1.401963 0.000000 5 C 2.416518 2.777576 2.419316 1.414011 0.000000 6 C 1.402270 2.412440 2.805920 2.445408 1.390487 7 H 4.120595 2.806134 2.159837 3.260486 4.441692 8 H 1.088452 2.153130 3.420700 3.912547 3.406333 9 H 2.148830 1.090111 2.163788 3.416529 3.867685 10 C 3.777825 2.478491 1.504303 2.560117 3.831390 11 C 4.299439 3.829697 2.563421 1.479455 2.452988 12 H 3.400087 3.866956 3.406866 2.167692 1.089411 13 H 2.167906 3.403693 3.895455 3.428125 2.150651 14 H 4.769149 4.438026 3.266585 2.135037 2.760008 15 O 4.913105 3.745753 2.478596 2.895090 4.307707 16 H 4.098338 2.771807 2.160565 3.292692 4.466937 17 H 4.788230 4.487077 3.323125 2.146144 2.723162 18 O 6.665528 5.917623 4.514853 3.880623 4.961481 19 S 5.526418 4.637086 3.231555 2.893039 4.184028 6 7 8 9 10 6 C 0.000000 7 H 4.789385 0.000000 8 H 2.168686 4.859977 0.000000 9 H 3.399769 2.727883 2.472360 0.000000 10 C 4.307707 1.105630 4.631610 2.648540 0.000000 11 C 3.754103 3.805680 5.387673 4.720521 3.093836 12 H 2.144614 5.350995 4.302126 4.957060 4.720826 13 H 1.089588 5.855881 2.507037 4.304371 5.397216 14 H 4.076954 4.308619 5.833105 5.353105 3.822778 15 O 5.137220 2.029214 5.866610 4.059549 1.425880 16 H 4.792258 1.809984 4.825455 2.663115 1.107478 17 H 4.059700 4.756313 5.853478 5.417574 3.912604 18 O 6.256066 4.736171 7.745288 6.582436 4.207219 19 S 5.337495 3.430764 6.581422 5.224717 2.800373 11 12 13 14 15 11 C 0.000000 12 H 2.623526 0.000000 13 H 4.603605 2.463405 0.000000 14 H 1.102120 2.671083 4.805808 0.000000 15 O 2.684086 4.961160 6.202313 3.381136 0.000000 16 H 3.868839 5.387894 5.859487 4.737458 2.004368 17 H 1.101314 2.586384 4.770446 1.739178 3.429815 18 O 2.511836 4.984007 7.110624 2.596875 2.965470 19 S 1.882691 4.497620 6.298605 2.432360 1.593057 16 17 18 19 16 H 0.000000 17 H 4.499171 0.000000 18 O 4.859750 2.703858 0.000000 19 S 3.435687 2.409335 1.430227 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275843 0.237209 -0.006503 2 6 0 2.240157 1.166290 -0.024727 3 6 0 0.894426 0.752723 -0.020535 4 6 0 0.583074 -0.614047 0.001866 5 6 0 1.645840 -1.546620 0.018072 6 6 0 2.973006 -1.131800 0.015078 7 1 0 -0.077554 2.421738 -0.987250 8 1 0 4.310498 0.575148 -0.010273 9 1 0 2.474600 2.230734 -0.043125 10 6 0 -0.144928 1.839842 -0.049553 11 6 0 -0.780616 -1.187683 -0.006953 12 1 0 1.421834 -2.612655 0.032492 13 1 0 3.771561 -1.872975 0.028181 14 1 0 -0.941197 -1.798731 -0.910005 15 8 0 -1.497855 1.398390 0.039013 16 1 0 -0.028668 2.516273 0.819602 17 1 0 -0.931546 -1.891368 0.826678 18 8 0 -3.278802 -0.965584 -0.145003 19 16 0 -2.244192 -0.007881 0.095697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3511790 0.6614652 0.5203652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6813442520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 0.000035 0.000714 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000807 -0.000127 -0.001884 Ang= -0.24 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) = -0.465041828166E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9986 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 0.000073006 0.000581366 -0.000048346 2 6 0.000001954 -0.000558003 0.000259977 3 6 0.004502343 0.000184341 -0.001382751 4 6 -0.002843852 0.000627442 0.000617379 5 6 -0.000536229 0.000458642 0.000563022 6 6 -0.000827713 -0.000670615 0.000184361 7 1 0.000275607 -0.001100824 -0.001103095 8 1 0.000092283 0.000847308 -0.000033991 9 1 0.000089694 0.000115493 -0.000006033 10 6 -0.003631721 0.004487422 -0.001751801 11 6 0.003441567 -0.007132535 -0.000450156 12 1 0.000338688 0.000110500 -0.000065926 13 1 -0.000229969 -0.000931126 0.000072233 14 1 -0.000544565 0.001249731 -0.002801920 15 8 0.002925764 0.003001101 -0.000866476 16 1 0.000405371 -0.001562243 0.000618959 17 1 -0.000551143 0.001905702 0.002744082 18 8 0.003766064 0.001344964 -0.007930900 19 16 -0.006747148 -0.002958664 0.011381381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381381 RMS 0.002786553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006058669 RMS 0.001443980 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 23 22 24 ITU= 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.01815 0.01818 0.01831 0.02014 Eigenvalues --- 0.02019 0.02122 0.02151 0.02201 0.02287 Eigenvalues --- 0.02527 0.04245 0.04946 0.05454 0.06521 Eigenvalues --- 0.07177 0.07480 0.09948 0.12133 0.12548 Eigenvalues --- 0.13213 0.14082 0.15916 0.15999 0.16131 Eigenvalues --- 0.16257 0.19282 0.21894 0.22118 0.22922 Eigenvalues --- 0.22993 0.24872 0.30006 0.33618 0.33680 Eigenvalues --- 0.33692 0.33846 0.35579 0.37227 0.37230 Eigenvalues --- 0.38067 0.39642 0.40496 0.42745 0.44339 Eigenvalues --- 0.47358 0.48437 0.50424 0.55235 0.72830 Eigenvalues --- 1.66627 RFO step: Lambda=-4.39960669D-03 EMin= 4.72434692D-03 Quartic linear search produced a step of 0.00489. Maximum step size ( 0.146) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.03251818 RMS(Int)= 0.01260371 Iteration 2 RMS(Cart)= 0.01126741 RMS(Int)= 0.00352090 Iteration 3 RMS(Cart)= 0.00047482 RMS(Int)= 0.00349437 Iteration 4 RMS(Cart)= 0.00000612 RMS(Int)= 0.00349437 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00349437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62948 0.00028 -0.00006 -0.00314 -0.00320 2.62628 R2 2.64991 -0.00138 0.00000 -0.00248 -0.00238 2.64753 R3 2.05688 -0.00038 -0.00001 -0.00123 -0.00124 2.05564 R4 2.66046 0.00033 0.00000 -0.00288 -0.00299 2.65746 R5 2.06001 -0.00013 -0.00003 -0.00207 -0.00210 2.05791 R6 2.64933 -0.00147 0.00001 0.00314 0.00088 2.65021 R7 2.84272 -0.00254 -0.00009 -0.00201 -0.00405 2.83867 R8 2.67209 0.00089 -0.00006 -0.00598 -0.00603 2.66606 R9 2.79576 0.00079 -0.00007 -0.00283 -0.00345 2.79231 R10 2.62764 0.00070 -0.00006 -0.00358 -0.00353 2.62411 R11 2.05869 0.00017 -0.00004 -0.00282 -0.00287 2.05582 R12 2.05902 -0.00043 -0.00001 -0.00172 -0.00174 2.05728 R13 2.08934 0.00144 0.00001 -0.00103 -0.00102 2.08832 R14 2.69452 -0.00008 -0.00008 -0.00536 -0.00543 2.68910 R15 2.09283 0.00144 0.00001 0.00173 0.00174 2.09457 R16 2.08270 0.00306 -0.00003 0.00467 0.00464 2.08734 R17 2.08118 0.00302 -0.00004 0.00253 0.00249 2.08367 R18 3.55777 -0.00168 0.00014 -0.00697 -0.00472 3.55305 R19 3.01044 -0.00458 0.00011 0.02174 0.02359 3.03403 R20 2.70274 0.00606 0.00000 -0.01030 -0.01029 2.69244 A1 2.08440 0.00034 0.00000 0.00089 0.00071 2.08512 A2 2.09460 0.00062 -0.00001 -0.00151 -0.00143 2.09317 A3 2.10418 -0.00096 0.00001 0.00062 0.00071 2.10490 A4 2.11214 0.00001 -0.00001 -0.00111 -0.00151 2.11063 A5 2.08533 0.00006 -0.00003 -0.00138 -0.00121 2.08411 A6 2.08572 -0.00007 0.00004 0.00249 0.00273 2.08844 A7 2.09291 -0.00030 -0.00001 -0.00099 -0.00023 2.09268 A8 2.03542 -0.00103 -0.00008 -0.00640 -0.00493 2.03049 A9 2.15484 0.00133 0.00009 0.00735 0.00509 2.15993 A10 2.06716 0.00056 0.00001 0.00108 0.00113 2.06830 A11 2.19273 -0.00269 0.00003 0.00057 -0.00034 2.19240 A12 2.02321 0.00212 -0.00004 -0.00187 -0.00119 2.02201 A13 2.11834 -0.00055 -0.00001 -0.00114 -0.00132 2.11702 A14 2.08401 -0.00005 0.00003 0.00145 0.00157 2.08558 A15 2.08084 0.00060 -0.00002 -0.00031 -0.00025 2.08059 A16 2.09141 -0.00006 0.00001 0.00124 0.00119 2.09260 A17 2.10134 -0.00085 0.00000 0.00013 0.00017 2.10152 A18 2.09043 0.00092 -0.00002 -0.00138 -0.00137 2.08907 A19 1.93328 0.00062 0.00005 0.00177 0.00335 1.93663 A20 2.01599 0.00047 -0.00007 -0.00328 -0.00411 2.01188 A21 1.93235 0.00038 0.00008 0.00001 -0.00119 1.93116 A22 1.84777 -0.00038 -0.00001 0.01022 0.01084 1.85861 A23 1.91532 -0.00056 -0.00003 0.00320 0.00314 1.91846 A24 1.81312 -0.00069 -0.00003 -0.01199 -0.01224 1.80088 A25 1.93281 -0.00126 0.00002 -0.00938 -0.01309 1.91972 A26 1.94932 -0.00075 -0.00002 0.00194 0.00316 1.95249 A27 2.06378 0.00101 -0.00008 -0.00918 -0.00464 2.05914 A28 1.81935 0.00052 0.00002 -0.00089 -0.00043 1.81892 A29 1.85339 0.00036 0.00003 0.01625 0.01594 1.86933 A30 1.82616 0.00019 0.00005 0.00319 0.00058 1.82674 A31 2.37465 -0.00050 0.00004 -0.01172 -0.00562 2.36903 A32 1.75895 0.00027 -0.00001 0.00982 0.00094 1.75989 A33 1.70475 0.00399 -0.00017 0.03169 0.00781 1.71256 A34 2.74926 -0.00578 0.00009 -0.13053 -0.12836 2.62089 D1 0.00107 0.00005 0.00000 0.00235 0.00251 0.00358 D2 -3.13989 0.00007 0.00000 0.00291 0.00313 -3.13676 D3 3.14138 0.00001 0.00000 0.00022 0.00022 3.14159 D4 0.00042 0.00002 0.00000 0.00077 0.00083 0.00125 D5 -0.00001 -0.00002 0.00000 -0.00072 -0.00081 -0.00083 D6 3.14015 -0.00005 0.00000 -0.00266 -0.00285 3.13730 D7 -3.14032 0.00002 0.00000 0.00143 0.00150 -3.13881 D8 -0.00015 -0.00001 0.00000 -0.00051 -0.00053 -0.00068 D9 -0.00035 0.00001 0.00000 -0.00010 0.00000 -0.00035 D10 -3.13559 0.00014 0.00000 0.00665 0.00697 -3.12863 D11 3.14061 -0.00001 0.00000 -0.00066 -0.00062 3.13999 D12 0.00536 0.00013 0.00000 0.00610 0.00635 0.01171 D13 -0.00138 -0.00009 0.00000 -0.00369 -0.00411 -0.00549 D14 -3.12856 0.00022 0.00000 0.01541 0.01620 -3.11236 D15 3.13341 -0.00025 0.00000 -0.01098 -0.01166 3.12175 D16 0.00623 0.00006 0.00000 0.00812 0.00865 0.01488 D17 1.10655 0.00017 0.00006 0.01812 0.01792 1.12447 D18 -3.07647 0.00050 0.00003 0.03063 0.03189 -3.04458 D19 -1.02239 0.00019 0.00001 0.01285 0.01246 -1.00993 D20 -2.02844 0.00032 0.00006 0.02517 0.02521 -2.00324 D21 0.07171 0.00065 0.00003 0.03768 0.03918 0.11089 D22 2.12580 0.00035 0.00001 0.01990 0.01974 2.14554 D23 0.00245 0.00013 0.00000 0.00537 0.00586 0.00831 D24 -3.13836 0.00011 0.00000 0.00541 0.00583 -3.13253 D25 3.13102 -0.00019 0.00000 -0.01187 -0.01248 3.11854 D26 -0.00979 -0.00021 0.00000 -0.01183 -0.01250 -0.02229 D27 2.05444 -0.00066 -0.00005 -0.04955 -0.05132 2.00312 D28 -2.20935 -0.00126 -0.00003 -0.05530 -0.05806 -2.26741 D29 -0.08908 -0.00085 -0.00005 -0.05648 -0.05819 -0.14727 D30 -1.07306 -0.00034 -0.00005 -0.03090 -0.03151 -1.10457 D31 0.94633 -0.00094 -0.00003 -0.03665 -0.03825 0.90808 D32 3.06660 -0.00054 -0.00005 -0.03783 -0.03838 3.02823 D33 -0.00177 -0.00007 0.00000 -0.00319 -0.00342 -0.00519 D34 3.14124 -0.00004 0.00000 -0.00126 -0.00140 3.13984 D35 3.13905 -0.00005 0.00000 -0.00323 -0.00340 3.13565 D36 -0.00113 -0.00002 0.00000 -0.00130 -0.00138 -0.00251 D37 -0.06433 -0.00054 -0.00001 -0.03063 -0.03398 -0.09831 D38 2.08179 0.00028 0.00001 -0.02279 -0.02416 2.05763 D39 -2.18393 -0.00080 -0.00005 -0.02022 -0.02160 -2.20553 D40 0.08281 0.00089 0.00006 0.05282 0.05304 0.13584 D41 2.99934 -0.00313 -0.00006 -0.11710 -0.12595 2.87339 D42 -2.10013 0.00154 0.00006 0.05823 0.06045 -2.03968 D43 0.81640 -0.00248 -0.00006 -0.11170 -0.11854 0.69786 D44 2.26476 0.00074 0.00001 0.05170 0.05451 2.31927 D45 -1.10190 -0.00327 -0.00011 -0.11822 -0.12448 -1.22638 D46 -0.00971 -0.00015 -0.00003 -0.01225 -0.00980 -0.01951 D47 -2.53449 0.00202 0.00047 0.28736 0.27178 -2.26270 Item Value Threshold Converged? Maximum Force 0.006059 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.188014 0.001800 NO RMS Displacement 0.034186 0.001200 NO Predicted change in Energy=-2.144696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.779858 -0.034636 0.611394 2 6 0 -4.739972 -0.933059 0.404206 3 6 0 -3.439133 -0.480162 0.120849 4 6 0 -3.179115 0.895813 0.044065 5 6 0 -4.246453 1.795213 0.249689 6 6 0 -5.527987 1.341278 0.532315 7 1 0 -2.628488 -2.137134 -1.002838 8 1 0 -6.779909 -0.402896 0.829538 9 1 0 -4.937756 -2.002418 0.461414 10 6 0 -2.398187 -1.540009 -0.101935 11 6 0 -1.873629 1.508131 -0.278673 12 1 0 -4.064621 2.865876 0.185412 13 1 0 -6.332071 2.058503 0.687994 14 1 0 -1.938191 2.051279 -1.238311 15 8 0 -1.068196 -1.060678 -0.264154 16 1 0 -2.321407 -2.204343 0.781984 17 1 0 -1.591550 2.283436 0.452855 18 8 0 0.507445 1.278410 -1.053151 19 16 0 -0.371967 0.381328 -0.380936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389768 0.000000 3 C 2.432720 1.406268 0.000000 4 C 2.819834 2.431203 1.402430 0.000000 5 C 2.414645 2.776852 2.417787 1.410819 0.000000 6 C 1.401011 2.410392 2.801832 2.440088 1.388620 7 H 4.117934 2.808547 2.159948 3.255452 4.432831 8 H 1.087798 2.150192 3.415992 3.907599 3.403867 9 H 2.145646 1.089000 2.163128 3.415662 3.865842 10 C 3.769706 2.471543 1.502157 2.562107 3.829286 11 C 4.293131 3.826442 2.561977 1.477629 2.447831 12 H 3.396538 3.864697 3.404611 2.164544 1.087894 13 H 2.166111 3.400700 3.890445 3.421640 2.147379 14 H 4.746668 4.410682 3.241656 2.125908 2.758221 15 O 4.900930 3.734292 2.471147 2.894622 4.303657 16 H 4.086271 2.758321 2.158520 3.300174 4.470524 17 H 4.789626 4.501196 3.340848 2.147782 2.707055 18 O 6.635133 5.877914 4.477312 3.865357 4.956210 19 S 5.513894 4.628556 3.225129 2.885377 4.172337 6 7 8 9 10 6 C 0.000000 7 H 4.781542 0.000000 8 H 2.167439 4.857930 0.000000 9 H 3.396130 2.737683 2.467289 0.000000 10 C 4.301132 1.105089 4.621705 2.642082 0.000000 11 C 3.746983 3.792385 5.380682 4.718110 3.097992 12 H 2.141538 5.338964 4.297971 4.953669 4.719258 13 H 1.088668 5.846265 2.505809 4.299597 5.389686 14 H 4.065201 4.251443 5.808719 5.321553 3.794773 15 O 5.127719 2.034434 5.852565 4.048064 1.423008 16 H 4.787057 1.812292 4.808921 2.643638 1.108398 17 H 4.048396 4.768200 5.854685 5.437437 3.946795 18 O 6.240521 4.637084 7.712123 6.535133 4.158245 19 S 5.323540 3.438212 6.568255 5.219026 2.806234 11 12 13 14 15 11 C 0.000000 12 H 2.619026 0.000000 13 H 4.595112 2.458814 0.000000 14 H 1.104574 2.685565 4.797591 0.000000 15 O 2.692158 4.959688 6.192274 3.374930 0.000000 16 H 3.886895 5.394610 5.853726 4.726390 1.993216 17 H 1.102633 2.554768 4.751675 1.741866 3.459929 18 O 2.514379 4.995786 7.100641 2.571526 2.928565 19 S 1.880194 4.486583 6.283181 2.444767 1.605539 16 17 18 19 16 H 0.000000 17 H 4.558638 0.000000 18 O 4.847648 2.771987 0.000000 19 S 3.440696 2.408445 1.424779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.265651 0.250294 -0.019787 2 6 0 2.226508 1.172784 -0.045224 3 6 0 0.885055 0.751105 -0.028448 4 6 0 0.582960 -0.617741 0.014098 5 6 0 1.648577 -1.542154 0.032294 6 6 0 2.971035 -1.118846 0.018805 7 1 0 -0.105824 2.387184 -1.031833 8 1 0 4.297453 0.594539 -0.033305 9 1 0 2.456571 2.236643 -0.079797 10 6 0 -0.154681 1.834220 -0.076289 11 6 0 -0.775024 -1.200052 0.000686 12 1 0 1.432583 -2.608112 0.056678 13 1 0 3.773068 -1.854832 0.035084 14 1 0 -0.926875 -1.782862 -0.925250 15 8 0 -1.499685 1.391916 0.066126 16 1 0 -0.027939 2.535427 0.772706 17 1 0 -0.914320 -1.936053 0.809821 18 8 0 -3.259919 -0.924792 -0.266947 19 16 0 -2.238022 -0.030411 0.164104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3522485 0.6643363 0.5238352 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0141641945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000918 -0.000054 -0.001302 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.501734974638E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9985 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 -0.001739725 0.000702684 0.000291340 2 6 -0.000071108 -0.001348998 0.000573037 3 6 0.003945304 0.000799243 -0.001770691 4 6 -0.001774510 -0.001724141 -0.000197175 5 6 -0.000821840 0.001936653 0.001231941 6 6 -0.002845433 -0.000245418 0.000584473 7 1 0.000401942 -0.000961751 -0.001412788 8 1 -0.000457943 0.000817704 0.000110672 9 1 0.000127664 -0.000633115 0.000011114 10 6 -0.002468191 0.005746793 -0.002674342 11 6 0.004792889 -0.006524062 -0.000425264 12 1 0.000515675 0.001099147 -0.000089602 13 1 -0.000841829 -0.000564975 0.000196012 14 1 0.000728834 0.000670710 -0.002400758 15 8 0.006223140 0.001010002 -0.001461249 16 1 0.000341279 -0.002052781 0.000542928 17 1 -0.000508464 0.001329651 0.002145096 18 8 0.008404865 0.003921550 -0.015489869 19 16 -0.013952550 -0.003978895 0.020235126 ------------------------------------------------------------------- Cartesian Forces: Max 0.020235126 RMS 0.004531425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014964998 RMS 0.002471458 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 24 25 DE= -3.67D-03 DEPred=-2.14D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 2.4619D-01 1.2285D+00 Trust test= 1.71D+00 RLast= 4.09D-01 DXMaxT set to 2.46D-01 ITU= 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04206 0.00195 0.01815 0.01820 0.01832 Eigenvalues --- 0.02015 0.02018 0.02121 0.02151 0.02201 Eigenvalues --- 0.02287 0.02665 0.04259 0.04931 0.05462 Eigenvalues --- 0.06554 0.07286 0.08387 0.11661 0.12267 Eigenvalues --- 0.12885 0.13354 0.14321 0.15894 0.15999 Eigenvalues --- 0.16161 0.16769 0.19527 0.21837 0.22022 Eigenvalues --- 0.22975 0.24855 0.29669 0.33360 0.33655 Eigenvalues --- 0.33681 0.33820 0.35336 0.37220 0.37229 Eigenvalues --- 0.37908 0.38960 0.40159 0.40681 0.44191 Eigenvalues --- 0.46765 0.47377 0.48440 0.54565 0.64583 Eigenvalues --- 1.62555 RFO step: Lambda=-4.82883363D-02 EMin=-4.20576154D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.246) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04392391 RMS(Int)= 0.00252660 Iteration 2 RMS(Cart)= 0.00246634 RMS(Int)= 0.00029339 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00029337 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62628 0.00296 0.00000 0.03207 0.03207 2.65835 R2 2.64753 -0.00003 0.00000 0.00066 0.00068 2.64821 R3 2.05564 0.00017 0.00000 0.00475 0.00475 2.06039 R4 2.65746 0.00263 0.00000 0.00648 0.00646 2.66393 R5 2.05791 0.00060 0.00000 0.01534 0.01534 2.07326 R6 2.65021 -0.00142 0.00000 -0.00827 -0.00830 2.64190 R7 2.83867 -0.00023 0.00000 0.04365 0.04357 2.88223 R8 2.66606 0.00445 0.00000 0.03497 0.03497 2.70103 R9 2.79231 0.00273 0.00000 0.03354 0.03360 2.82591 R10 2.62411 0.00353 0.00000 0.03455 0.03457 2.65868 R11 2.05582 0.00117 0.00000 0.02123 0.02123 2.07705 R12 2.05728 0.00028 0.00000 0.00712 0.00712 2.06441 R13 2.08832 0.00159 0.00000 -0.00120 -0.00120 2.08711 R14 2.68910 0.00075 0.00000 0.03577 0.03566 2.72475 R15 2.09457 0.00169 0.00000 0.00006 0.00006 2.09463 R16 2.08734 0.00237 0.00000 0.01624 0.01624 2.10358 R17 2.08367 0.00223 0.00000 0.01602 0.01602 2.09970 R18 3.55305 -0.00278 0.00000 -0.05740 -0.05726 3.49579 R19 3.03403 -0.00494 0.00000 -0.05018 -0.05019 2.98384 R20 2.69244 0.01496 0.00000 0.00739 0.00739 2.69983 A1 2.08512 0.00015 0.00000 -0.00084 -0.00082 2.08429 A2 2.09317 0.00088 0.00000 0.00701 0.00700 2.10016 A3 2.10490 -0.00103 0.00000 -0.00617 -0.00618 2.09872 A4 2.11063 0.00051 0.00000 0.00515 0.00514 2.11577 A5 2.08411 -0.00001 0.00000 0.00982 0.00982 2.09394 A6 2.08844 -0.00050 0.00000 -0.01497 -0.01496 2.07348 A7 2.09268 -0.00028 0.00000 0.00479 0.00481 2.09749 A8 2.03049 -0.00012 0.00000 0.02990 0.02997 2.06046 A9 2.15993 0.00041 0.00000 -0.03473 -0.03482 2.12511 A10 2.06830 0.00046 0.00000 -0.00398 -0.00404 2.06426 A11 2.19240 -0.00352 0.00000 -0.02069 -0.02064 2.17176 A12 2.02201 0.00305 0.00000 0.02441 0.02440 2.04641 A13 2.11702 -0.00036 0.00000 0.00279 0.00280 2.11982 A14 2.08558 -0.00015 0.00000 -0.01170 -0.01170 2.07388 A15 2.08059 0.00051 0.00000 0.00890 0.00890 2.08949 A16 2.09260 -0.00047 0.00000 -0.00794 -0.00791 2.08469 A17 2.10152 -0.00079 0.00000 -0.00401 -0.00402 2.09749 A18 2.08907 0.00126 0.00000 0.01194 0.01193 2.10099 A19 1.93663 0.00038 0.00000 -0.01880 -0.01897 1.91766 A20 2.01188 0.00229 0.00000 0.04087 0.04074 2.05262 A21 1.93116 -0.00003 0.00000 -0.02943 -0.02956 1.90160 A22 1.85861 -0.00089 0.00000 0.00474 0.00484 1.86345 A23 1.91846 -0.00053 0.00000 0.01102 0.01061 1.92907 A24 1.80088 -0.00143 0.00000 -0.00625 -0.00582 1.79506 A25 1.91972 -0.00118 0.00000 -0.01187 -0.01201 1.90771 A26 1.95249 -0.00004 0.00000 0.01932 0.01959 1.97208 A27 2.05914 0.00170 0.00000 0.03120 0.03149 2.09063 A28 1.81892 0.00055 0.00000 0.00106 0.00088 1.81980 A29 1.86933 -0.00038 0.00000 -0.01397 -0.01394 1.85539 A30 1.82674 -0.00074 0.00000 -0.03026 -0.03081 1.79593 A31 2.36903 -0.00266 0.00000 -0.03919 -0.03929 2.32974 A32 1.75989 0.00149 0.00000 0.01735 0.01687 1.77676 A33 1.71256 0.00410 0.00000 0.08247 0.08123 1.79379 A34 2.62089 -0.00937 0.00000 -0.16388 -0.16293 2.45796 D1 0.00358 0.00007 0.00000 0.00127 0.00131 0.00489 D2 -3.13676 0.00006 0.00000 0.00160 0.00166 -3.13510 D3 3.14159 0.00003 0.00000 0.00038 0.00039 -3.14121 D4 0.00125 0.00002 0.00000 0.00071 0.00073 0.00198 D5 -0.00083 -0.00001 0.00000 -0.00021 -0.00022 -0.00104 D6 3.13730 -0.00006 0.00000 -0.00109 -0.00111 3.13619 D7 -3.13881 0.00003 0.00000 0.00066 0.00068 -3.13813 D8 -0.00068 -0.00002 0.00000 -0.00022 -0.00021 -0.00090 D9 -0.00035 -0.00002 0.00000 -0.00021 -0.00021 -0.00056 D10 -3.12863 0.00014 0.00000 0.00343 0.00352 -3.12511 D11 3.13999 -0.00001 0.00000 -0.00052 -0.00053 3.13946 D12 0.01171 0.00015 0.00000 0.00311 0.00320 0.01491 D13 -0.00549 -0.00009 0.00000 -0.00180 -0.00185 -0.00734 D14 -3.11236 0.00036 0.00000 0.00679 0.00669 -3.10567 D15 3.12175 -0.00027 0.00000 -0.00517 -0.00519 3.11657 D16 0.01488 0.00017 0.00000 0.00342 0.00336 0.01823 D17 1.12447 0.00021 0.00000 -0.00396 -0.00375 1.12072 D18 -3.04458 0.00100 0.00000 0.01755 0.01766 -3.02692 D19 -1.00993 0.00065 0.00000 0.01530 0.01490 -0.99503 D20 -2.00324 0.00039 0.00000 -0.00053 -0.00031 -2.00355 D21 0.11089 0.00118 0.00000 0.02098 0.02110 0.13199 D22 2.14554 0.00083 0.00000 0.01873 0.01834 2.16389 D23 0.00831 0.00015 0.00000 0.00288 0.00296 0.01127 D24 -3.13253 0.00015 0.00000 0.00254 0.00261 -3.12992 D25 3.11854 -0.00037 0.00000 -0.00572 -0.00581 3.11273 D26 -0.02229 -0.00038 0.00000 -0.00606 -0.00616 -0.02846 D27 2.00312 -0.00168 0.00000 -0.03270 -0.03286 1.97027 D28 -2.26741 -0.00176 0.00000 -0.02726 -0.02771 -2.29512 D29 -0.14727 -0.00146 0.00000 -0.02753 -0.02756 -0.17483 D30 -1.10457 -0.00121 0.00000 -0.02384 -0.02390 -1.12847 D31 0.90808 -0.00128 0.00000 -0.01840 -0.01875 0.88933 D32 3.02823 -0.00099 0.00000 -0.01867 -0.01861 3.00962 D33 -0.00519 -0.00010 0.00000 -0.00186 -0.00191 -0.00710 D34 3.13984 -0.00005 0.00000 -0.00096 -0.00098 3.13886 D35 3.13565 -0.00010 0.00000 -0.00153 -0.00156 3.13409 D36 -0.00251 -0.00004 0.00000 -0.00063 -0.00063 -0.00313 D37 -0.09831 -0.00117 0.00000 -0.02272 -0.02318 -0.12149 D38 2.05763 0.00017 0.00000 -0.01611 -0.01608 2.04155 D39 -2.20553 -0.00141 0.00000 -0.00464 -0.00485 -2.21038 D40 0.13584 0.00153 0.00000 0.02599 0.02616 0.16201 D41 2.87339 -0.00609 0.00000 -0.10556 -0.10627 2.76711 D42 -2.03968 0.00219 0.00000 0.03092 0.03133 -2.00835 D43 0.69786 -0.00543 0.00000 -0.10063 -0.10111 0.59675 D44 2.31927 0.00204 0.00000 0.04806 0.04804 2.36731 D45 -1.22638 -0.00558 0.00000 -0.08349 -0.08440 -1.31078 D46 -0.01951 -0.00009 0.00000 -0.00052 -0.00035 -0.01986 D47 -2.26270 0.00103 0.00000 0.01220 0.01075 -2.25195 Item Value Threshold Converged? Maximum Force 0.014965 0.000450 NO RMS Force 0.002471 0.000300 NO Maximum Displacement 0.219932 0.001800 NO RMS Displacement 0.044541 0.001200 NO Predicted change in Energy=-7.706591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.818559 -0.034109 0.612282 2 6 0 -4.757196 -0.932946 0.401284 3 6 0 -3.453056 -0.472615 0.128269 4 6 0 -3.191566 0.899129 0.061597 5 6 0 -4.276979 1.806051 0.267360 6 6 0 -5.576904 1.344591 0.544228 7 1 0 -2.587635 -2.090600 -1.022632 8 1 0 -6.821569 -0.406181 0.822786 9 1 0 -4.937434 -2.014218 0.446409 10 6 0 -2.361264 -1.510535 -0.110438 11 6 0 -1.857323 1.490720 -0.264073 12 1 0 -4.083818 2.886329 0.205927 13 1 0 -6.393099 2.053569 0.701052 14 1 0 -1.914873 2.009435 -1.247316 15 8 0 -1.006277 -1.036198 -0.244684 16 1 0 -2.301917 -2.179886 0.771075 17 1 0 -1.550019 2.286572 0.447793 18 8 0 0.541398 1.162027 -1.141739 19 16 0 -0.362956 0.402796 -0.337464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406740 0.000000 3 C 2.454008 1.409688 0.000000 4 C 2.841703 2.433738 1.398036 0.000000 5 C 2.425207 2.783999 2.427038 1.429325 0.000000 6 C 1.401372 2.424774 2.825949 2.474107 1.406913 7 H 4.164249 2.841601 2.165965 3.237092 4.438678 8 H 1.090311 2.171815 3.440006 3.931942 3.417222 9 H 2.173644 1.097120 2.163592 3.418147 3.881072 10 C 3.828191 2.517133 1.525212 2.554502 3.848694 11 C 4.334108 3.837463 2.560270 1.495408 2.497317 12 H 3.421024 3.883099 3.418537 2.183096 1.099129 13 H 2.167112 3.418378 3.918358 3.462867 2.174239 14 H 4.782566 4.410701 3.227819 2.139153 2.813388 15 O 4.989652 3.807536 2.538395 2.935096 4.363263 16 H 4.122662 2.778489 2.157104 3.282556 4.476863 17 H 4.861384 4.544606 3.367010 2.183763 2.774846 18 O 6.704952 5.902960 4.498960 3.930923 5.061333 19 S 5.554863 4.651806 3.245300 2.899419 4.201727 6 7 8 9 10 6 C 0.000000 7 H 4.815737 0.000000 8 H 2.166100 4.916201 0.000000 9 H 3.420540 2.772268 2.505476 0.000000 10 C 4.349790 1.104453 4.688798 2.683361 0.000000 11 C 3.809197 3.732911 5.424319 4.719795 3.047145 12 H 2.172719 5.340201 4.326247 4.980146 4.732832 13 H 1.092437 5.884452 2.499755 4.327897 5.442154 14 H 4.130631 4.160935 5.847750 5.309836 3.725848 15 O 5.213556 2.053694 5.945926 4.109517 1.441877 16 H 4.816528 1.818513 4.855508 2.660602 1.108431 17 H 4.136717 4.732698 5.931339 5.474612 3.922724 18 O 6.348971 4.514933 7.780226 6.529039 4.078188 19 S 5.371183 3.411110 6.611679 5.232806 2.775898 11 12 13 14 15 11 C 0.000000 12 H 2.669439 0.000000 13 H 4.671352 2.504279 0.000000 14 H 1.113168 2.754121 4.883911 0.000000 15 O 2.666453 5.006049 6.281634 3.332671 0.000000 16 H 3.839603 5.400102 5.887683 4.666275 2.004613 17 H 1.111112 2.615024 4.855291 1.755938 3.437437 18 O 2.575306 5.116840 7.230351 2.600484 2.834113 19 S 1.849891 4.506442 6.337679 2.411963 1.578978 16 17 18 19 16 H 0.000000 17 H 4.540827 0.000000 18 O 4.786615 2.857488 0.000000 19 S 3.414481 2.361007 1.428687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.302035 0.288500 -0.034282 2 6 0 2.229504 1.198419 -0.059625 3 6 0 0.892375 0.752918 -0.030682 4 6 0 0.608373 -0.614892 0.023579 5 6 0 1.703226 -1.533600 0.039138 6 6 0 3.037057 -1.086717 0.014790 7 1 0 -0.179189 2.336113 -1.048841 8 1 0 4.330717 0.649168 -0.056872 9 1 0 2.426503 2.276786 -0.104215 10 6 0 -0.214285 1.801160 -0.083228 11 6 0 -0.770651 -1.193198 0.013591 12 1 0 1.490167 -2.611426 0.070470 13 1 0 3.860510 -1.804435 0.029806 14 1 0 -0.927041 -1.755462 -0.934325 15 8 0 -1.572018 1.348759 0.092571 16 1 0 -0.079516 2.509474 0.758644 17 1 0 -0.929335 -1.950818 0.810710 18 8 0 -3.296893 -0.855010 -0.355099 19 16 0 -2.235458 -0.079683 0.204698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009584 0.6470654 0.5169145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8219487227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002788 -0.000314 -0.005277 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) = -0.514877612789E-01 A.U. after 18 cycles NFock= 17 Conv=0.79D-08 -V/T= 0.9985 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 0.011185754 -0.006421151 -0.002350904 2 6 -0.003937642 0.003901533 0.001367381 3 6 0.011618581 -0.005950006 -0.003627866 4 6 -0.005565446 0.015888063 0.000726783 5 6 0.000972400 -0.007549773 0.001294376 6 6 0.014796851 0.001931413 -0.003167578 7 1 0.002038885 -0.000152156 -0.000877789 8 1 0.002124780 0.000075529 -0.000402589 9 1 -0.000723710 0.004613402 0.000153078 10 6 -0.008920834 0.009109794 -0.000450881 11 6 -0.007800230 0.002837339 -0.003198108 12 1 -0.001603681 -0.006148368 0.000526808 13 1 0.002695420 -0.001302655 -0.000527033 14 1 -0.001519937 0.000389319 0.001212436 15 8 -0.017698725 -0.014968275 0.001358674 16 1 0.001933763 -0.001912339 -0.000627563 17 1 -0.005546935 -0.000810211 0.000392839 18 8 0.001462000 0.004297408 -0.017076671 19 16 0.004488706 0.002171134 0.025274606 ------------------------------------------------------------------- Cartesian Forces: Max 0.025274606 RMS 0.007065946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019183008 RMS 0.005164017 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -1.31D-03 DEPred=-7.71D-03 R= 1.71D-01 Trust test= 1.71D-01 RLast= 3.14D-01 DXMaxT set to 2.46D-01 ITU= 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.01815 0.01823 0.01833 0.02016 Eigenvalues --- 0.02020 0.02126 0.02154 0.02203 0.02289 Eigenvalues --- 0.02615 0.04262 0.04929 0.05118 0.06389 Eigenvalues --- 0.06960 0.07387 0.10086 0.12160 0.12666 Eigenvalues --- 0.13364 0.13997 0.15903 0.15999 0.16151 Eigenvalues --- 0.16311 0.18967 0.21823 0.22038 0.22982 Eigenvalues --- 0.23690 0.24880 0.29925 0.33609 0.33681 Eigenvalues --- 0.33701 0.33844 0.35469 0.37223 0.37230 Eigenvalues --- 0.38071 0.39690 0.40456 0.42867 0.44407 Eigenvalues --- 0.47386 0.48431 0.52112 0.54848 0.75832 Eigenvalues --- 1.64064 RFO step: Lambda=-1.36109388D-02 EMin= 2.04512912D-03 Quartic linear search produced a step of -0.35011. Maximum step size ( 0.246) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.04901797 RMS(Int)= 0.00903643 Iteration 2 RMS(Cart)= 0.01024090 RMS(Int)= 0.00296919 Iteration 3 RMS(Cart)= 0.00021022 RMS(Int)= 0.00296088 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00296088 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00296088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65835 -0.01671 -0.01123 0.00381 -0.00740 2.65095 R2 2.64821 -0.00298 -0.00024 -0.00267 -0.00281 2.64540 R3 2.06039 -0.00206 -0.00166 -0.00072 -0.00238 2.05801 R4 2.66393 -0.00822 -0.00226 0.00494 0.00260 2.66652 R5 2.07326 -0.00442 -0.00537 -0.00162 -0.00699 2.06627 R6 2.64190 0.00225 0.00291 -0.00467 -0.00347 2.63843 R7 2.88223 -0.01515 -0.01525 -0.00675 -0.02327 2.85896 R8 2.70103 -0.01918 -0.01224 0.00588 -0.00639 2.69464 R9 2.82591 -0.01484 -0.01176 -0.00024 -0.01255 2.81336 R10 2.65868 -0.01783 -0.01210 0.00474 -0.00728 2.65140 R11 2.07705 -0.00635 -0.00743 -0.00068 -0.00812 2.06894 R12 2.06441 -0.00293 -0.00249 -0.00080 -0.00329 2.06112 R13 2.08711 0.00039 0.00042 0.00465 0.00507 2.09218 R14 2.72475 -0.01274 -0.01248 -0.00695 -0.01935 2.70540 R15 2.09463 0.00076 -0.00002 0.00922 0.00920 2.10383 R16 2.10358 -0.00081 -0.00569 0.00703 0.00134 2.10492 R17 2.09970 -0.00186 -0.00561 0.00243 -0.00318 2.09651 R18 3.49579 0.00302 0.02005 0.00541 0.02689 3.52268 R19 2.98384 0.01281 0.01757 0.01516 0.03409 3.01793 R20 2.69983 0.01282 -0.00259 0.01129 0.00870 2.70853 A1 2.08429 0.00107 0.00029 0.00091 0.00108 2.08537 A2 2.10016 -0.00122 -0.00245 0.00311 0.00071 2.10088 A3 2.09872 0.00015 0.00216 -0.00401 -0.00179 2.09693 A4 2.11577 -0.00239 -0.00180 0.00058 -0.00152 2.11425 A5 2.09394 -0.00037 -0.00344 -0.00592 -0.00921 2.08472 A6 2.07348 0.00276 0.00524 0.00535 0.01074 2.08422 A7 2.09749 -0.00210 -0.00168 -0.00237 -0.00354 2.09395 A8 2.06046 -0.00705 -0.01049 -0.01265 -0.02194 2.03852 A9 2.12511 0.00914 0.01219 0.01494 0.02542 2.15053 A10 2.06426 0.00196 0.00141 0.00349 0.00506 2.06932 A11 2.17176 0.00117 0.00723 -0.01566 -0.00940 2.16235 A12 2.04641 -0.00315 -0.00854 0.01151 0.00365 2.05006 A13 2.11982 -0.00118 -0.00098 -0.00249 -0.00367 2.11615 A14 2.07388 0.00113 0.00410 0.00301 0.00720 2.08108 A15 2.08949 0.00005 -0.00312 -0.00051 -0.00354 2.08595 A16 2.08469 0.00264 0.00277 -0.00013 0.00257 2.08726 A17 2.09749 -0.00050 0.00141 -0.00371 -0.00227 2.09522 A18 2.10099 -0.00214 -0.00418 0.00384 -0.00030 2.10069 A19 1.91766 0.00240 0.00664 0.01612 0.02440 1.94207 A20 2.05262 -0.00477 -0.01426 0.00658 -0.00853 2.04409 A21 1.90160 0.00387 0.01035 0.01158 0.02040 1.92200 A22 1.86345 0.00040 -0.00169 -0.00195 -0.00322 1.86022 A23 1.92907 -0.00118 -0.00371 -0.00715 -0.01120 1.91787 A24 1.79506 -0.00098 0.00204 -0.02887 -0.02687 1.76819 A25 1.90771 -0.00034 0.00420 -0.01363 -0.01153 1.89619 A26 1.97208 -0.00141 -0.00686 0.00832 0.00172 1.97380 A27 2.09063 -0.00672 -0.01103 -0.00898 -0.01679 2.07384 A28 1.81980 -0.00022 -0.00031 0.01498 0.01502 1.83481 A29 1.85539 0.00475 0.00488 0.00922 0.01299 1.86838 A30 1.79593 0.00511 0.01079 -0.00580 0.00390 1.79983 A31 2.32974 -0.00128 0.01376 -0.02918 -0.01122 2.31852 A32 1.77676 0.00197 -0.00591 0.01484 0.00216 1.77892 A33 1.79379 -0.00324 -0.02844 -0.00739 -0.05693 1.73686 A34 2.45796 -0.00579 0.05704 -0.23043 -0.17910 2.27886 D1 0.00489 0.00007 -0.00046 0.00189 0.00141 0.00630 D2 -3.13510 0.00003 -0.00058 0.00014 -0.00056 -3.13567 D3 -3.14121 0.00006 -0.00014 0.00208 0.00197 -3.13923 D4 0.00198 0.00002 -0.00026 0.00034 0.00000 0.00198 D5 -0.00104 0.00002 0.00008 0.00033 0.00046 -0.00058 D6 3.13619 -0.00005 0.00039 -0.00116 -0.00081 3.13539 D7 -3.13813 0.00004 -0.00024 0.00012 -0.00011 -3.13824 D8 -0.00090 -0.00003 0.00007 -0.00138 -0.00137 -0.00227 D9 -0.00056 -0.00013 0.00007 -0.00180 -0.00172 -0.00228 D10 -3.12511 0.00016 -0.00123 0.00302 0.00131 -3.12379 D11 3.13946 -0.00009 0.00019 -0.00009 0.00023 3.13969 D12 0.01491 0.00020 -0.00112 0.00473 0.00327 0.01817 D13 -0.00734 0.00005 0.00065 -0.00048 0.00013 -0.00720 D14 -3.10567 0.00064 -0.00234 0.01802 0.01626 -3.08941 D15 3.11657 -0.00042 0.00182 -0.00577 -0.00360 3.11297 D16 0.01823 0.00017 -0.00117 0.01274 0.01253 0.03076 D17 1.12072 0.00209 0.00131 0.03461 0.03583 1.15655 D18 -3.02692 0.00105 -0.00618 0.05062 0.04566 -2.98126 D19 -0.99503 -0.00038 -0.00522 0.02609 0.02054 -0.97449 D20 -2.00355 0.00251 0.00011 0.03969 0.03930 -1.96425 D21 0.13199 0.00146 -0.00739 0.05570 0.04912 0.18112 D22 2.16389 0.00004 -0.00642 0.03118 0.02400 2.18789 D23 0.01127 0.00004 -0.00104 0.00271 0.00173 0.01300 D24 -3.12992 0.00007 -0.00091 0.00345 0.00271 -3.12720 D25 3.11273 -0.00040 0.00203 -0.01513 -0.01369 3.09904 D26 -0.02846 -0.00038 0.00216 -0.01439 -0.01271 -0.04116 D27 1.97027 -0.00101 0.01150 -0.08568 -0.07452 1.89574 D28 -2.29512 -0.00233 0.00970 -0.07092 -0.06233 -2.35744 D29 -0.17483 -0.00204 0.00965 -0.07909 -0.06930 -0.24413 D30 -1.12847 -0.00054 0.00837 -0.06717 -0.05860 -1.18707 D31 0.88933 -0.00186 0.00657 -0.05242 -0.04640 0.84293 D32 3.00962 -0.00157 0.00651 -0.06058 -0.05337 2.95625 D33 -0.00710 -0.00009 0.00067 -0.00262 -0.00202 -0.00912 D34 3.13886 -0.00003 0.00034 -0.00110 -0.00075 3.13811 D35 3.13409 -0.00012 0.00055 -0.00337 -0.00301 3.13108 D36 -0.00313 -0.00006 0.00022 -0.00185 -0.00174 -0.00487 D37 -0.12149 0.00079 0.00812 -0.05054 -0.04599 -0.16748 D38 2.04155 0.00091 0.00563 -0.02592 -0.02220 2.01935 D39 -2.21038 -0.00069 0.00170 -0.04769 -0.04756 -2.25794 D40 0.16201 0.00261 -0.00916 0.07301 0.06140 0.22341 D41 2.76711 -0.00589 0.03721 -0.21930 -0.18429 2.58282 D42 -2.00835 0.00384 -0.01097 0.09018 0.07811 -1.93025 D43 0.59675 -0.00466 0.03540 -0.20214 -0.16758 0.42917 D44 2.36731 0.00044 -0.01682 0.07282 0.05538 2.42268 D45 -1.31078 -0.00805 0.02955 -0.21949 -0.19031 -1.50109 D46 -0.01986 -0.00220 0.00012 -0.01033 -0.00564 -0.02550 D47 -2.25195 0.00797 -0.00376 0.26003 0.24062 -2.01133 Item Value Threshold Converged? Maximum Force 0.019183 0.000450 NO RMS Force 0.005164 0.000300 NO Maximum Displacement 0.233851 0.001800 NO RMS Displacement 0.052128 0.001200 NO Predicted change in Energy=-8.434124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.800467 -0.037578 0.597271 2 6 0 -4.736089 -0.926280 0.384606 3 6 0 -3.431399 -0.454026 0.127978 4 6 0 -3.183492 0.919141 0.079735 5 6 0 -4.272669 1.816220 0.285301 6 6 0 -5.566907 1.341767 0.546863 7 1 0 -2.549556 -2.057385 -1.047425 8 1 0 -6.802126 -0.415749 0.796512 9 1 0 -4.920305 -2.003536 0.418583 10 6 0 -2.362704 -1.498013 -0.110442 11 6 0 -1.857656 1.512453 -0.246705 12 1 0 -4.093347 2.895158 0.236335 13 1 0 -6.388894 2.040993 0.705090 14 1 0 -1.913319 1.973215 -1.259287 15 8 0 -1.006897 -1.042156 -0.170164 16 1 0 -2.318086 -2.203744 0.749433 17 1 0 -1.572619 2.341408 0.433308 18 8 0 0.417649 1.048727 -1.256927 19 16 0 -0.352161 0.413320 -0.228348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402825 0.000000 3 C 2.450745 1.411062 0.000000 4 C 2.834028 2.430860 1.396199 0.000000 5 C 2.422408 2.783150 2.426212 1.425944 0.000000 6 C 1.399887 2.420872 2.821477 2.465257 1.403058 7 H 4.165702 2.847989 2.174852 3.245315 4.444108 8 H 1.089050 2.167676 3.436598 3.923036 3.411917 9 H 2.161390 1.093422 2.168472 3.416633 3.876562 10 C 3.801571 2.490965 1.512898 2.559783 3.845610 11 C 4.319798 3.825094 2.546389 1.488765 2.491504 12 H 3.412547 3.877949 3.415692 2.181056 1.094834 13 H 2.162945 3.411624 3.912155 3.453147 2.169137 14 H 4.753948 4.367778 3.181285 2.125415 2.824346 15 O 4.957464 3.772012 2.512568 2.940527 4.363833 16 H 4.103950 2.758940 2.164991 3.309053 4.493988 17 H 4.853984 4.548372 3.370867 2.177790 2.754632 18 O 6.578988 5.758151 4.357913 3.843394 4.996659 19 S 5.528924 4.624831 3.218845 2.892612 4.195516 6 7 8 9 10 6 C 0.000000 7 H 4.816679 0.000000 8 H 2.162626 4.917258 0.000000 9 H 3.409634 2.787925 2.491014 0.000000 10 C 4.331664 1.107136 4.658576 2.660215 0.000000 11 C 3.797028 3.723389 5.408701 4.710054 3.055576 12 H 2.163523 5.344063 4.314324 4.971346 4.734483 13 H 1.090695 5.882902 2.492930 4.312431 5.422164 14 H 4.124271 4.086004 5.816691 5.260396 3.683913 15 O 5.195278 2.044524 5.908598 4.072547 1.431638 16 H 4.813161 1.817608 4.827604 2.630796 1.113298 17 H 4.119043 4.743033 5.922970 5.485048 3.957404 18 O 6.257352 4.300714 7.647644 6.373178 3.940899 19 S 5.353181 3.406438 6.583293 5.208421 2.776577 11 12 13 14 15 11 C 0.000000 12 H 2.672735 0.000000 13 H 4.660192 2.493766 0.000000 14 H 1.113878 2.799890 4.888164 0.000000 15 O 2.693637 5.019348 6.264006 3.331705 0.000000 16 H 3.874843 5.423433 5.881432 4.652503 1.978424 17 H 1.109427 2.588341 4.833283 1.765367 3.483206 18 O 2.532313 5.097865 7.152842 2.507608 2.753576 19 S 1.864121 4.513527 6.321612 2.435842 1.597021 16 17 18 19 16 H 0.000000 17 H 4.616715 0.000000 18 O 4.699819 2.913604 0.000000 19 S 3.416130 2.375885 1.433292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.270550 0.329820 -0.050578 2 6 0 2.183261 1.215598 -0.084014 3 6 0 0.854737 0.742016 -0.041114 4 6 0 0.605212 -0.629692 0.033235 5 6 0 1.715316 -1.524405 0.055042 6 6 0 3.034629 -1.048288 0.019009 7 1 0 -0.254527 2.291325 -1.089520 8 1 0 4.290932 0.709103 -0.082146 9 1 0 2.368167 2.291601 -0.144003 10 6 0 -0.242439 1.781609 -0.106772 11 6 0 -0.758167 -1.227524 0.018487 12 1 0 1.532102 -2.602886 0.099459 13 1 0 3.873096 -1.745543 0.039622 14 1 0 -0.912009 -1.739315 -0.958818 15 8 0 -1.580310 1.334783 0.138244 16 1 0 -0.109892 2.530239 0.706504 17 1 0 -0.894672 -2.018622 0.784228 18 8 0 -3.194161 -0.796237 -0.522375 19 16 0 -2.229751 -0.116192 0.291122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3804273 0.6579872 0.5273118 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7968220373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003042 0.000496 -0.004693 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) = -0.609154181426E-01 A.U. after 19 cycles NFock= 18 Conv=0.26D-08 -V/T= 0.9982 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 0.008674228 -0.006182294 -0.001749863 2 6 -0.004043213 0.004473649 0.001805410 3 6 0.003372436 -0.007403101 -0.002202730 4 6 -0.005050117 0.013075360 0.000288665 5 6 0.000233971 -0.006855403 0.001730088 6 6 0.011948029 0.003109040 -0.002479206 7 1 0.000801690 0.001224342 -0.000672917 8 1 0.001189004 -0.000247094 -0.000270943 9 1 0.000035484 0.002412612 -0.000046100 10 6 -0.003614444 0.005920302 -0.000025967 11 6 -0.002135274 -0.001882289 0.001493046 12 1 -0.000479332 -0.003917413 0.000219027 13 1 0.001701768 -0.000440813 -0.000332821 14 1 0.000807980 0.000117159 0.001064223 15 8 -0.006760740 -0.014969189 0.000869012 16 1 -0.000586669 -0.001318966 -0.000905197 17 1 -0.004751014 -0.000359878 -0.000447246 18 8 0.008815116 0.000419731 -0.019474103 19 16 -0.010158903 0.012824247 0.021137622 ------------------------------------------------------------------- Cartesian Forces: Max 0.021137622 RMS 0.006197495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018895887 RMS 0.004090160 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -9.43D-03 DEPred=-8.43D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 4.1405D-01 1.4972D+00 Trust test= 1.12D+00 RLast= 4.99D-01 DXMaxT set to 4.14D-01 ITU= 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.01815 0.01829 0.01842 0.02018 Eigenvalues --- 0.02019 0.02123 0.02154 0.02202 0.02290 Eigenvalues --- 0.02671 0.04296 0.04918 0.05227 0.06471 Eigenvalues --- 0.07308 0.08738 0.12033 0.12132 0.12927 Eigenvalues --- 0.13512 0.14191 0.15682 0.15998 0.16022 Eigenvalues --- 0.16177 0.18536 0.20053 0.22000 0.22300 Eigenvalues --- 0.22990 0.24850 0.29533 0.33427 0.33656 Eigenvalues --- 0.33682 0.33834 0.35460 0.37219 0.37229 Eigenvalues --- 0.38002 0.39165 0.40385 0.40956 0.44190 Eigenvalues --- 0.47302 0.47507 0.48434 0.55277 0.66236 Eigenvalues --- 1.63482 RFO step: Lambda=-6.20908116D-03 EMin= 4.63984688D-03 Quartic linear search produced a step of 0.63339. Iteration 1 RMS(Cart)= 0.06332985 RMS(Int)= 0.01563686 Iteration 2 RMS(Cart)= 0.02036654 RMS(Int)= 0.00326529 Iteration 3 RMS(Cart)= 0.00074995 RMS(Int)= 0.00316989 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00316989 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00316989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65095 -0.01245 -0.00469 -0.01673 -0.02128 2.62967 R2 2.64540 -0.00009 -0.00178 0.00260 0.00102 2.64642 R3 2.05801 -0.00106 -0.00151 -0.00207 -0.00357 2.05443 R4 2.66652 -0.00611 0.00164 -0.00388 -0.00230 2.66422 R5 2.06627 -0.00238 -0.00443 -0.00615 -0.01058 2.05569 R6 2.63843 0.00340 -0.00220 0.01380 0.01046 2.64889 R7 2.85896 -0.00854 -0.01474 -0.01429 -0.02932 2.82964 R8 2.69464 -0.01488 -0.00405 -0.02590 -0.03007 2.66457 R9 2.81336 -0.00907 -0.00795 -0.01368 -0.02248 2.79088 R10 2.65140 -0.01353 -0.00461 -0.01959 -0.02414 2.62725 R11 2.06894 -0.00395 -0.00514 -0.01083 -0.01597 2.05297 R12 2.06112 -0.00161 -0.00208 -0.00357 -0.00566 2.05546 R13 2.09218 -0.00018 0.00321 0.00149 0.00470 2.09689 R14 2.70540 -0.00579 -0.01226 -0.01677 -0.02863 2.67678 R15 2.10383 0.00011 0.00583 0.00454 0.01037 2.11420 R16 2.10492 -0.00096 0.00085 0.00110 0.00195 2.10688 R17 2.09651 -0.00176 -0.00202 -0.00379 -0.00580 2.09071 R18 3.52268 -0.00276 0.01703 -0.02277 -0.00524 3.51744 R19 3.01793 0.01202 0.02160 0.07555 0.09807 3.11600 R20 2.70853 0.01890 0.00551 0.00401 0.00952 2.71805 A1 2.08537 0.00073 0.00068 0.00240 0.00311 2.08848 A2 2.10088 -0.00104 0.00045 -0.00671 -0.00627 2.09461 A3 2.09693 0.00031 -0.00113 0.00431 0.00316 2.10009 A4 2.11425 -0.00195 -0.00096 -0.00492 -0.00613 2.10812 A5 2.08472 0.00059 -0.00583 -0.00387 -0.00958 2.07514 A6 2.08422 0.00136 0.00680 0.00879 0.01571 2.09992 A7 2.09395 -0.00141 -0.00224 -0.00556 -0.00766 2.08629 A8 2.03852 -0.00306 -0.01390 -0.01905 -0.03188 2.00664 A9 2.15053 0.00447 0.01610 0.02460 0.03950 2.19003 A10 2.06932 0.00139 0.00321 0.00711 0.01077 2.08009 A11 2.16235 0.00113 -0.00595 0.00195 -0.00584 2.15652 A12 2.05006 -0.00256 0.00231 -0.00930 -0.00584 2.04423 A13 2.11615 -0.00066 -0.00232 -0.00454 -0.00722 2.10893 A14 2.08108 0.00017 0.00456 0.00551 0.01025 2.09132 A15 2.08595 0.00050 -0.00224 -0.00097 -0.00304 2.08292 A16 2.08726 0.00190 0.00163 0.00555 0.00714 2.09440 A17 2.09522 -0.00015 -0.00144 0.00374 0.00232 2.09754 A18 2.10069 -0.00175 -0.00019 -0.00930 -0.00947 2.09122 A19 1.94207 0.00090 0.01546 0.00265 0.01985 1.96191 A20 2.04409 -0.00184 -0.00540 0.00041 -0.00621 2.03789 A21 1.92200 0.00036 0.01292 0.00402 0.01526 1.93726 A22 1.86022 0.00043 -0.00204 -0.00712 -0.00794 1.85228 A23 1.91787 -0.00029 -0.00709 -0.00263 -0.01032 1.90756 A24 1.76819 0.00040 -0.01702 0.00211 -0.01534 1.75285 A25 1.89619 -0.00006 -0.00730 -0.00347 -0.01280 1.88338 A26 1.97380 -0.00098 0.00109 -0.00808 -0.00544 1.96836 A27 2.07384 -0.00319 -0.01064 -0.02769 -0.03688 2.03695 A28 1.83481 -0.00041 0.00951 -0.00101 0.00814 1.84295 A29 1.86838 0.00157 0.00823 0.01198 0.01882 1.88720 A30 1.79983 0.00351 0.00247 0.03256 0.03458 1.83440 A31 2.31852 -0.00355 -0.00710 -0.04925 -0.05403 2.26449 A32 1.77892 0.00248 0.00137 0.03941 0.03530 1.81422 A33 1.73686 0.00375 -0.03606 0.06903 0.01191 1.74877 A34 2.27886 -0.00880 -0.11344 -0.19484 -0.31128 1.96758 D1 0.00630 0.00003 0.00089 -0.00086 0.00006 0.00636 D2 -3.13567 0.00000 -0.00036 -0.00062 -0.00128 -3.13694 D3 -3.13923 0.00001 0.00125 -0.00060 0.00079 -3.13844 D4 0.00198 -0.00002 0.00000 -0.00036 -0.00054 0.00144 D5 -0.00058 0.00005 0.00029 0.00219 0.00269 0.00211 D6 3.13539 -0.00005 -0.00051 0.00076 0.00022 3.13561 D7 -3.13824 0.00007 -0.00007 0.00195 0.00198 -3.13626 D8 -0.00227 -0.00003 -0.00087 0.00052 -0.00049 -0.00276 D9 -0.00228 -0.00010 -0.00109 -0.00336 -0.00468 -0.00696 D10 -3.12379 -0.00004 0.00083 -0.00312 -0.00325 -3.12704 D11 3.13969 -0.00008 0.00015 -0.00359 -0.00332 3.13637 D12 0.01817 -0.00002 0.00207 -0.00335 -0.00188 0.01629 D13 -0.00720 0.00006 0.00009 0.00594 0.00636 -0.00084 D14 -3.08941 0.00085 0.01030 0.01114 0.02284 -3.06657 D15 3.11297 -0.00010 -0.00228 0.00514 0.00383 3.11680 D16 0.03076 0.00068 0.00794 0.01033 0.02031 0.05107 D17 1.15655 0.00137 0.02270 0.03161 0.05481 1.21136 D18 -2.98126 0.00128 0.02892 0.02442 0.05600 -2.92526 D19 -0.97449 0.00088 0.01301 0.03038 0.04330 -0.93119 D20 -1.96425 0.00152 0.02489 0.03226 0.05701 -1.90724 D21 0.18112 0.00142 0.03111 0.02507 0.05820 0.23932 D22 2.18789 0.00102 0.01520 0.03103 0.04550 2.23339 D23 0.01300 0.00002 0.00109 -0.00466 -0.00370 0.00930 D24 -3.12720 0.00011 0.00172 -0.00169 0.00026 -3.12695 D25 3.09904 -0.00060 -0.00867 -0.00918 -0.01917 3.07988 D26 -0.04116 -0.00051 -0.00805 -0.00621 -0.01521 -0.05637 D27 1.89574 -0.00182 -0.04720 -0.04125 -0.08889 1.80685 D28 -2.35744 -0.00294 -0.03948 -0.04947 -0.09015 -2.44759 D29 -0.24413 -0.00152 -0.04389 -0.03377 -0.07684 -0.32097 D30 -1.18707 -0.00117 -0.03711 -0.03662 -0.07326 -1.26033 D31 0.84293 -0.00229 -0.02939 -0.04484 -0.07451 0.76842 D32 2.95625 -0.00087 -0.03381 -0.02915 -0.06121 2.89504 D33 -0.00912 -0.00009 -0.00128 0.00056 -0.00087 -0.00999 D34 3.13811 0.00000 -0.00047 0.00195 0.00155 3.13966 D35 3.13108 -0.00018 -0.00191 -0.00242 -0.00480 3.12628 D36 -0.00487 -0.00009 -0.00110 -0.00103 -0.00238 -0.00725 D37 -0.16748 -0.00148 -0.02913 -0.02363 -0.05680 -0.22427 D38 2.01935 -0.00125 -0.01406 -0.02575 -0.04143 1.97793 D39 -2.25794 -0.00125 -0.03013 -0.03032 -0.06175 -2.31969 D40 0.22341 0.00074 0.03889 0.02804 0.06344 0.28685 D41 2.58282 -0.00621 -0.11673 -0.13950 -0.25924 2.32358 D42 -1.93025 0.00180 0.04947 0.04264 0.09127 -1.83897 D43 0.42917 -0.00516 -0.10615 -0.12490 -0.23141 0.19776 D44 2.42268 0.00022 0.03507 0.02588 0.05950 2.48218 D45 -1.50109 -0.00673 -0.12054 -0.14166 -0.26319 -1.76428 D46 -0.02550 0.00068 -0.00357 -0.00097 0.00118 -0.02432 D47 -2.01133 -0.00195 0.15241 -0.02314 0.10960 -1.90173 Item Value Threshold Converged? Maximum Force 0.018896 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.508136 0.001800 NO RMS Displacement 0.079427 0.001200 NO Predicted change in Energy=-1.026668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.760583 -0.047924 0.577778 2 6 0 -4.698103 -0.919959 0.360673 3 6 0 -3.398005 -0.428569 0.124156 4 6 0 -3.176208 0.955285 0.099473 5 6 0 -4.262061 1.829460 0.311444 6 6 0 -5.538480 1.334569 0.553773 7 1 0 -2.497773 -2.002712 -1.080792 8 1 0 -6.757484 -0.440628 0.761860 9 1 0 -4.885508 -1.991385 0.377715 10 6 0 -2.358154 -1.479773 -0.112129 11 6 0 -1.873226 1.567534 -0.229963 12 1 0 -4.104597 2.903938 0.280975 13 1 0 -6.363892 2.023908 0.716868 14 1 0 -1.932383 1.959833 -1.271897 15 8 0 -1.006382 -1.057424 -0.084237 16 1 0 -2.352616 -2.231556 0.716406 17 1 0 -1.638632 2.442963 0.404556 18 8 0 0.270285 0.779834 -1.355238 19 16 0 -0.377241 0.466538 -0.109704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391561 0.000000 3 C 2.435660 1.409844 0.000000 4 C 2.813218 2.429183 1.401733 0.000000 5 C 2.416831 2.784217 2.424946 1.410032 0.000000 6 C 1.400426 2.413797 2.806217 2.435276 1.390282 7 H 4.149456 2.844579 2.177211 3.256233 4.442587 8 H 1.087159 2.152152 3.419490 3.900367 3.403426 9 H 2.140753 1.087826 2.172407 3.417893 3.871942 10 C 3.755354 2.451998 1.497381 2.577498 3.841263 11 C 4.286455 3.810040 2.536686 1.476868 2.463384 12 H 3.397627 3.870503 3.410201 2.166125 1.086382 13 H 2.162364 3.401188 3.893897 3.418254 2.149389 14 H 4.701862 4.313664 3.130731 2.106389 2.819817 15 O 4.905077 3.720974 2.481683 2.965282 4.369223 16 H 4.049902 2.710746 2.166647 3.348860 4.505755 17 H 4.819233 4.546597 3.379307 2.161112 2.695819 18 O 6.386948 5.524358 4.135843 3.745034 4.941832 19 S 5.451392 4.562179 3.159260 2.849008 4.138448 6 7 8 9 10 6 C 0.000000 7 H 4.801577 0.000000 8 H 2.163468 4.897001 0.000000 9 H 3.394015 2.797973 2.461038 0.000000 10 C 4.298653 1.109625 4.604105 2.624731 0.000000 11 C 3.755342 3.722986 5.373304 4.702023 3.087899 12 H 2.143212 5.339617 4.295949 4.958162 4.735136 13 H 1.087702 5.864481 2.496172 4.292228 5.385996 14 H 4.089983 4.007238 5.760207 5.201375 3.654755 15 O 5.164165 2.027545 5.845639 4.016629 1.416490 16 H 4.784707 1.817515 4.755245 2.566698 1.118784 17 H 4.057046 4.765334 5.886036 5.496033 4.021509 18 O 6.139528 3.934466 7.440508 6.104505 3.682368 19 S 5.275610 3.396596 6.503082 5.157852 2.777076 11 12 13 14 15 11 C 0.000000 12 H 2.650669 0.000000 13 H 4.612033 2.463508 0.000000 14 H 1.114910 2.832183 4.857733 0.000000 15 O 2.768224 5.042292 6.232118 3.372218 0.000000 16 H 3.944428 5.443559 5.848018 4.658077 1.957539 17 H 1.106357 2.511724 4.754075 1.769237 3.590456 18 O 2.545851 5.131141 7.060712 2.500218 2.573099 19 S 1.861351 4.470652 6.240882 2.449304 1.648917 16 17 18 19 16 H 0.000000 17 H 4.739003 0.000000 18 O 4.498864 3.083316 0.000000 19 S 3.444455 2.400380 1.438331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207500 0.408107 -0.062822 2 6 0 2.101446 1.251898 -0.096040 3 6 0 0.793155 0.729082 -0.044084 4 6 0 0.605863 -0.657910 0.033571 5 6 0 1.733823 -1.503688 0.057123 6 6 0 3.020010 -0.977500 0.015503 7 1 0 -0.370779 2.232005 -1.105559 8 1 0 4.210831 0.825012 -0.100651 9 1 0 2.261392 2.325916 -0.161361 10 6 0 -0.299120 1.751334 -0.108018 11 6 0 -0.720931 -1.305706 0.000166 12 1 0 1.600564 -2.580875 0.103372 13 1 0 3.878452 -1.645136 0.036350 14 1 0 -0.863087 -1.743849 -1.015141 15 8 0 -1.606466 1.308629 0.210266 16 1 0 -0.156521 2.539738 0.672855 17 1 0 -0.800725 -2.155168 0.704489 18 8 0 -3.066373 -0.605035 -0.699348 19 16 0 -2.189243 -0.225007 0.375370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3545822 0.6787317 0.5458355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4782962856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.012850 0.000426 -0.008333 Ang= -1.76 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) = -0.687096841398E-01 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 0.9980 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 -0.000122308 -0.000328228 0.000066069 2 6 -0.001018933 0.002378823 0.001578647 3 6 -0.004052363 -0.001884339 -0.000830906 4 6 -0.000179536 -0.003366575 -0.000969859 5 6 -0.001184633 -0.000317168 0.002068314 6 6 -0.001178077 0.000432913 0.000153083 7 1 -0.000747671 0.001725693 -0.000934600 8 1 -0.000816235 0.000231801 0.000073209 9 1 0.000979466 -0.001296874 -0.000301762 10 6 0.002727955 0.000893982 0.000877052 11 6 0.007415761 -0.004343444 0.003156394 12 1 0.000881433 0.001438357 -0.000045003 13 1 -0.001042266 0.000133424 0.000239286 14 1 0.002956263 0.000038677 0.000134852 15 8 0.005956010 -0.003387539 0.004706264 16 1 -0.002831931 -0.000919063 -0.001603666 17 1 -0.001977002 0.000162842 -0.000345936 18 8 0.013800848 0.001197148 -0.019133893 19 16 -0.019566782 0.007209571 0.011112456 ------------------------------------------------------------------- Cartesian Forces: Max 0.019566782 RMS 0.004891902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023042930 RMS 0.002915760 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -7.79D-03 DEPred=-1.03D-02 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 6.9634D-01 1.9098D+00 Trust test= 7.59D-01 RLast= 6.37D-01 DXMaxT set to 6.96D-01 ITU= 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01263 0.01816 0.01835 0.01858 0.02017 Eigenvalues --- 0.02022 0.02119 0.02152 0.02201 0.02289 Eigenvalues --- 0.03041 0.04308 0.04939 0.05087 0.06624 Eigenvalues --- 0.07170 0.08708 0.11217 0.11933 0.12254 Eigenvalues --- 0.13319 0.14053 0.15838 0.15999 0.16164 Eigenvalues --- 0.16216 0.19523 0.20142 0.22011 0.22966 Eigenvalues --- 0.23501 0.24838 0.29205 0.33512 0.33655 Eigenvalues --- 0.33683 0.33865 0.35689 0.37213 0.37227 Eigenvalues --- 0.38047 0.38581 0.40483 0.41024 0.44044 Eigenvalues --- 0.46618 0.47530 0.48446 0.55332 0.65998 Eigenvalues --- 1.58729 RFO step: Lambda=-2.58733004D-03 EMin= 1.26256041D-02 Quartic linear search produced a step of 0.06703. Iteration 1 RMS(Cart)= 0.03298698 RMS(Int)= 0.00145817 Iteration 2 RMS(Cart)= 0.00138787 RMS(Int)= 0.00018759 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00018758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62967 0.00118 -0.00143 0.00585 0.00445 2.63412 R2 2.64642 0.00049 0.00007 -0.00077 -0.00064 2.64578 R3 2.05443 0.00068 -0.00024 0.00198 0.00174 2.05617 R4 2.66422 0.00082 -0.00015 -0.00043 -0.00061 2.66361 R5 2.05569 0.00110 -0.00071 0.00380 0.00309 2.05878 R6 2.64889 -0.00091 0.00070 -0.00279 -0.00213 2.64676 R7 2.82964 0.00186 -0.00197 0.01073 0.00877 2.83841 R8 2.66457 0.00285 -0.00202 0.00766 0.00561 2.67018 R9 2.79088 0.00401 -0.00151 0.00911 0.00763 2.79851 R10 2.62725 0.00189 -0.00162 0.00740 0.00580 2.63306 R11 2.05297 0.00155 -0.00107 0.00520 0.00413 2.05709 R12 2.05546 0.00091 -0.00038 0.00286 0.00248 2.05794 R13 2.09689 0.00010 0.00032 -0.00150 -0.00119 2.09570 R14 2.67678 0.00460 -0.00192 0.00808 0.00618 2.68296 R15 2.11420 -0.00058 0.00069 -0.00241 -0.00171 2.11248 R16 2.10688 -0.00027 0.00013 0.00039 0.00052 2.10739 R17 2.09071 -0.00049 -0.00039 -0.00131 -0.00170 2.08901 R18 3.51744 -0.00712 -0.00035 -0.02528 -0.02567 3.49177 R19 3.11600 0.00258 0.00657 0.00946 0.01601 3.13202 R20 2.71805 0.02304 0.00064 0.01296 0.01360 2.73165 A1 2.08848 -0.00022 0.00021 -0.00105 -0.00082 2.08766 A2 2.09461 0.00064 -0.00042 0.00198 0.00155 2.09615 A3 2.10009 -0.00041 0.00021 -0.00092 -0.00072 2.09937 A4 2.10812 0.00096 -0.00041 0.00341 0.00293 2.11105 A5 2.07514 0.00078 -0.00064 0.00427 0.00366 2.07880 A6 2.09992 -0.00174 0.00105 -0.00768 -0.00659 2.09333 A7 2.08629 -0.00002 -0.00051 0.00033 -0.00017 2.08612 A8 2.00664 0.00252 -0.00214 0.01160 0.00973 2.01637 A9 2.19003 -0.00249 0.00265 -0.01167 -0.00938 2.18066 A10 2.08009 -0.00050 0.00072 -0.00209 -0.00135 2.07874 A11 2.15652 0.00034 -0.00039 0.00015 -0.00058 2.15593 A12 2.04423 0.00016 -0.00039 0.00272 0.00257 2.04680 A13 2.10893 0.00059 -0.00048 0.00246 0.00188 2.11081 A14 2.09132 -0.00096 0.00069 -0.00345 -0.00272 2.08860 A15 2.08292 0.00038 -0.00020 0.00098 0.00082 2.08373 A16 2.09440 -0.00080 0.00048 -0.00299 -0.00251 2.09189 A17 2.09754 -0.00019 0.00016 -0.00035 -0.00019 2.09734 A18 2.09122 0.00099 -0.00063 0.00334 0.00271 2.09393 A19 1.96191 -0.00127 0.00133 -0.01489 -0.01360 1.94832 A20 2.03789 0.00222 -0.00042 0.01280 0.01192 2.04981 A21 1.93726 -0.00240 0.00102 -0.01041 -0.00928 1.92798 A22 1.85228 -0.00018 -0.00053 0.00006 0.00002 1.85231 A23 1.90756 0.00040 -0.00069 0.00296 0.00210 1.90966 A24 1.75285 0.00155 -0.00103 0.01252 0.01135 1.76420 A25 1.88338 0.00126 -0.00086 0.01310 0.01211 1.89549 A26 1.96836 -0.00142 -0.00036 -0.00465 -0.00477 1.96359 A27 2.03695 0.00184 -0.00247 -0.00250 -0.00512 2.03183 A28 1.84295 -0.00019 0.00055 -0.00661 -0.00608 1.83687 A29 1.88720 -0.00241 0.00126 -0.00700 -0.00577 1.88143 A30 1.83440 0.00063 0.00232 0.00656 0.00896 1.84337 A31 2.26449 -0.00326 -0.00362 -0.02806 -0.03198 2.23251 A32 1.81422 0.00131 0.00237 0.01600 0.01797 1.83219 A33 1.74877 0.00738 0.00080 0.04316 0.04403 1.79279 A34 1.96758 -0.00202 -0.02086 -0.06214 -0.08285 1.88473 D1 0.00636 -0.00011 0.00000 -0.00458 -0.00457 0.00180 D2 -3.13694 -0.00016 -0.00009 -0.00767 -0.00785 3.13840 D3 -3.13844 -0.00002 0.00005 0.00062 0.00071 -3.13773 D4 0.00144 -0.00007 -0.00004 -0.00247 -0.00257 -0.00113 D5 0.00211 0.00012 0.00018 0.00532 0.00555 0.00766 D6 3.13561 0.00011 0.00001 0.00641 0.00642 -3.14116 D7 -3.13626 0.00003 0.00013 0.00011 0.00026 -3.13600 D8 -0.00276 0.00002 -0.00003 0.00120 0.00113 -0.00164 D9 -0.00696 -0.00008 -0.00031 -0.00574 -0.00617 -0.01313 D10 -3.12704 -0.00040 -0.00022 -0.01821 -0.01862 3.13753 D11 3.13637 -0.00004 -0.00022 -0.00261 -0.00287 3.13349 D12 0.01629 -0.00036 -0.00013 -0.01509 -0.01532 0.00097 D13 -0.00084 0.00026 0.00043 0.01507 0.01562 0.01478 D14 -3.06657 0.00023 0.00153 0.00255 0.00443 -3.06214 D15 3.11680 0.00069 0.00026 0.02929 0.02959 -3.13679 D16 0.05107 0.00065 0.00136 0.01676 0.01840 0.06947 D17 1.21136 0.00024 0.00367 0.04561 0.04962 1.26098 D18 -2.92526 0.00070 0.00375 0.04323 0.04749 -2.87777 D19 -0.93119 0.00241 0.00290 0.06018 0.06316 -0.86803 D20 -1.90724 -0.00015 0.00382 0.03208 0.03625 -1.87099 D21 0.23932 0.00032 0.00390 0.02971 0.03412 0.27345 D22 2.23339 0.00203 0.00305 0.04666 0.04980 2.28319 D23 0.00930 -0.00026 -0.00025 -0.01448 -0.01479 -0.00549 D24 -3.12695 -0.00016 0.00002 -0.01110 -0.01106 -3.13801 D25 3.07988 -0.00021 -0.00128 -0.00285 -0.00443 3.07545 D26 -0.05637 -0.00011 -0.00102 0.00053 -0.00069 -0.05707 D27 1.80685 -0.00116 -0.00596 -0.03033 -0.03642 1.77043 D28 -2.44759 -0.00140 -0.00604 -0.03283 -0.03902 -2.48661 D29 -0.32097 -0.00025 -0.00515 -0.02977 -0.03484 -0.35581 D30 -1.26033 -0.00117 -0.00491 -0.04242 -0.04726 -1.30759 D31 0.76842 -0.00141 -0.00499 -0.04493 -0.04986 0.71856 D32 2.89504 -0.00026 -0.00410 -0.04186 -0.04568 2.84935 D33 -0.00999 0.00007 -0.00006 0.00425 0.00416 -0.00583 D34 3.13966 0.00008 0.00010 0.00318 0.00331 -3.14021 D35 3.12628 -0.00003 -0.00032 0.00087 0.00043 3.12671 D36 -0.00725 -0.00002 -0.00016 -0.00020 -0.00042 -0.00767 D37 -0.22427 -0.00261 -0.00381 -0.06061 -0.06407 -0.28835 D38 1.97793 -0.00284 -0.00278 -0.07113 -0.07358 1.90434 D39 -2.31969 -0.00185 -0.00414 -0.06291 -0.06672 -2.38641 D40 0.28685 -0.00132 0.00425 0.00492 0.00867 0.29552 D41 2.32358 -0.00035 -0.01738 -0.04112 -0.05871 2.26487 D42 -1.83897 -0.00234 0.00612 -0.00505 0.00086 -1.83811 D43 0.19776 -0.00138 -0.01551 -0.05108 -0.06652 0.13124 D44 2.48218 -0.00139 0.00399 0.00239 0.00611 2.48828 D45 -1.76428 -0.00043 -0.01764 -0.04364 -0.06127 -1.82555 D46 -0.02432 0.00259 0.00008 0.04024 0.03993 0.01561 D47 -1.90173 -0.00581 0.00735 0.00660 0.01396 -1.88777 Item Value Threshold Converged? Maximum Force 0.023043 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.203768 0.001800 NO RMS Displacement 0.033369 0.001200 NO Predicted change in Energy=-1.487123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.764792 -0.049857 0.579944 2 6 0 -4.698286 -0.917672 0.350882 3 6 0 -3.399867 -0.423601 0.112670 4 6 0 -3.181013 0.959621 0.090302 5 6 0 -4.267878 1.831291 0.325851 6 6 0 -5.545651 1.332950 0.571586 7 1 0 -2.454430 -1.954057 -1.102991 8 1 0 -6.760798 -0.446472 0.765919 9 1 0 -4.877569 -1.992221 0.362225 10 6 0 -2.342116 -1.465718 -0.113655 11 6 0 -1.877444 1.576119 -0.246925 12 1 0 -4.108858 2.908019 0.307289 13 1 0 -6.372267 2.019152 0.749882 14 1 0 -1.918428 1.941465 -1.299767 15 8 0 -0.986749 -1.051354 -0.029931 16 1 0 -2.379607 -2.241681 0.690164 17 1 0 -1.662642 2.472318 0.363589 18 8 0 0.276398 0.672004 -1.353055 19 16 0 -0.389047 0.493626 -0.082261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393918 0.000000 3 C 2.439447 1.409520 0.000000 4 C 2.816862 2.427808 1.400606 0.000000 5 C 2.417443 2.782566 2.425577 1.413000 0.000000 6 C 1.400088 2.414961 2.810776 2.441828 1.393353 7 H 4.173338 2.867531 2.171170 3.231314 4.433852 8 H 1.088080 2.155978 3.423904 3.904922 3.405365 9 H 2.146472 1.089461 2.169436 3.415496 3.871987 10 C 3.768349 2.463268 1.502021 2.574415 3.843435 11 C 4.294064 3.812285 2.538889 1.480906 2.471307 12 H 3.400807 3.871077 3.411778 2.168925 1.088566 13 H 2.163030 3.403872 3.899774 3.426624 2.154888 14 H 4.721567 4.315892 3.127807 2.119064 2.859142 15 O 4.919821 3.733416 2.497508 2.978803 4.382012 16 H 4.034318 2.691540 2.163295 3.354165 4.504153 17 H 4.820354 4.550531 3.386334 2.160646 2.683207 18 O 6.383850 5.493446 4.106534 3.757618 4.981277 19 S 5.443576 4.555098 3.153464 2.835842 4.123255 6 7 8 9 10 6 C 0.000000 7 H 4.812928 0.000000 8 H 2.163490 4.930563 0.000000 9 H 3.398076 2.831947 2.469586 0.000000 10 C 4.308681 1.108998 4.619228 2.632906 0.000000 11 C 3.766276 3.678030 5.381810 4.701581 3.080008 12 H 2.148272 5.325956 4.300668 4.960472 4.735836 13 H 1.089016 5.879539 2.496100 4.298314 5.397419 14 H 4.126622 3.937146 5.780818 5.195443 3.632529 15 O 5.179798 2.029881 5.859940 4.022126 1.419762 16 H 4.776597 1.817616 4.735330 2.531717 1.117877 17 H 4.052059 4.729755 5.888328 5.501624 4.024621 18 O 6.167443 3.796860 7.433920 6.050096 3.600358 19 S 5.265220 3.361376 6.496338 5.150129 2.766675 11 12 13 14 15 11 C 0.000000 12 H 2.657125 0.000000 13 H 4.625292 2.471638 0.000000 14 H 1.115184 2.883547 4.903446 0.000000 15 O 2.782811 5.053504 6.248192 3.381933 0.000000 16 H 3.963068 5.445761 5.839486 4.655237 1.968621 17 H 1.105459 2.485352 4.747120 1.764649 3.609425 18 O 2.584566 5.194898 7.102245 2.536066 2.513197 19 S 1.847764 4.451745 6.230458 2.432605 1.657392 16 17 18 19 16 H 0.000000 17 H 4.779381 0.000000 18 O 4.440571 3.154025 0.000000 19 S 3.469997 2.395005 1.445529 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.206566 0.433657 -0.060478 2 6 0 2.087814 1.264069 -0.103108 3 6 0 0.784951 0.728071 -0.058388 4 6 0 0.611705 -0.659884 0.014189 5 6 0 1.751817 -1.493361 0.059238 6 6 0 3.035813 -0.953295 0.025859 7 1 0 -0.433349 2.181433 -1.115489 8 1 0 4.206046 0.862551 -0.092251 9 1 0 2.230276 2.342269 -0.167251 10 6 0 -0.330423 1.732907 -0.106476 11 6 0 -0.711869 -1.322495 -0.032519 12 1 0 1.627836 -2.573540 0.112337 13 1 0 3.903521 -1.610458 0.060138 14 1 0 -0.869176 -1.731096 -1.058157 15 8 0 -1.627632 1.288773 0.261923 16 1 0 -0.159326 2.543008 0.644597 17 1 0 -0.771264 -2.197034 0.641049 18 8 0 -3.071320 -0.520223 -0.717598 19 16 0 -2.172575 -0.271472 0.386908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3668752 0.6772333 0.5468370 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3986265006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006244 -0.000588 -0.002928 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.706000030995E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9979 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 0.001585995 -0.001612934 -0.000182726 2 6 -0.001624825 0.002022997 0.001694548 3 6 -0.000814209 -0.002296912 -0.000006791 4 6 -0.001282634 0.000870334 -0.000510705 5 6 -0.000967863 -0.001448213 0.001081844 6 6 0.001726514 0.001308700 -0.000386326 7 1 -0.000300228 0.000981348 -0.001219951 8 1 -0.000191624 0.000173623 -0.000141943 9 1 0.000492536 -0.000367607 -0.000263299 10 6 0.000741745 0.001161599 -0.000029394 11 6 0.004703792 -0.004465454 0.000872652 12 1 0.000451019 0.000102443 0.000008432 13 1 -0.000125200 -0.000182945 0.000077271 14 1 0.001010189 0.000006131 0.000171461 15 8 -0.001228362 -0.002998363 0.007542424 16 1 -0.001204957 -0.000681663 -0.001755502 17 1 -0.001509716 0.000521114 0.000316822 18 8 0.009910615 0.003015859 -0.013929244 19 16 -0.011372787 0.003889943 0.006660427 ------------------------------------------------------------------- Cartesian Forces: Max 0.013929244 RMS 0.003368418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017179964 RMS 0.002013717 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -1.89D-03 DEPred=-1.49D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.1711D+00 7.7900D-01 Trust test= 1.27D+00 RLast= 2.60D-01 DXMaxT set to 7.79D-01 ITU= 1 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01069 0.01817 0.01844 0.01854 0.02020 Eigenvalues --- 0.02022 0.02121 0.02152 0.02202 0.02288 Eigenvalues --- 0.03283 0.04398 0.04868 0.05122 0.06632 Eigenvalues --- 0.06868 0.08208 0.10235 0.12092 0.12424 Eigenvalues --- 0.13349 0.14016 0.15898 0.15999 0.16166 Eigenvalues --- 0.16322 0.18908 0.21182 0.22016 0.22592 Eigenvalues --- 0.22967 0.24851 0.29026 0.33513 0.33659 Eigenvalues --- 0.33687 0.33854 0.35577 0.37214 0.37237 Eigenvalues --- 0.38014 0.38999 0.40404 0.41343 0.43960 Eigenvalues --- 0.46941 0.47753 0.48441 0.54928 0.66750 Eigenvalues --- 1.38323 RFO step: Lambda=-2.07457633D-03 EMin= 1.06942517D-02 Quartic linear search produced a step of 0.56948. Iteration 1 RMS(Cart)= 0.03822224 RMS(Int)= 0.00156863 Iteration 2 RMS(Cart)= 0.00149390 RMS(Int)= 0.00035182 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00035180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 -0.00175 0.00254 -0.00826 -0.00568 2.62844 R2 2.64578 0.00050 -0.00036 0.00370 0.00344 2.64922 R3 2.05617 0.00009 0.00099 0.00060 0.00159 2.05777 R4 2.66361 -0.00036 -0.00035 -0.00314 -0.00355 2.66005 R5 2.05878 0.00028 0.00176 0.00014 0.00190 2.06068 R6 2.64676 -0.00018 -0.00121 0.00341 0.00222 2.64898 R7 2.83841 -0.00120 0.00499 -0.00469 0.00018 2.83859 R8 2.67018 -0.00110 0.00319 -0.00907 -0.00592 2.66426 R9 2.79851 0.00067 0.00435 0.00087 0.00549 2.80399 R10 2.63306 -0.00169 0.00330 -0.00852 -0.00515 2.62791 R11 2.05709 0.00017 0.00235 -0.00170 0.00065 2.05774 R12 2.05794 -0.00001 0.00141 0.00017 0.00158 2.05953 R13 2.09570 0.00069 -0.00068 -0.00007 -0.00075 2.09495 R14 2.68296 0.00102 0.00352 -0.00231 0.00101 2.68397 R15 2.11248 -0.00075 -0.00098 -0.00647 -0.00744 2.10504 R16 2.10739 -0.00020 0.00029 -0.00433 -0.00403 2.10336 R17 2.08901 0.00030 -0.00097 -0.00227 -0.00323 2.08578 R18 3.49177 -0.00506 -0.01462 -0.02401 -0.03853 3.45324 R19 3.13202 0.00405 0.00912 0.03019 0.03914 3.17116 R20 2.73165 0.01718 0.00775 0.01129 0.01904 2.75069 A1 2.08766 0.00003 -0.00047 -0.00014 -0.00062 2.08704 A2 2.09615 0.00021 0.00088 -0.00112 -0.00024 2.09591 A3 2.09937 -0.00024 -0.00041 0.00127 0.00085 2.10023 A4 2.11105 -0.00005 0.00167 -0.00140 0.00010 2.11114 A5 2.07880 0.00063 0.00208 0.00649 0.00865 2.08745 A6 2.09333 -0.00058 -0.00376 -0.00506 -0.00874 2.08459 A7 2.08612 -0.00009 -0.00010 0.00029 0.00029 2.08641 A8 2.01637 0.00112 0.00554 0.01182 0.01793 2.03430 A9 2.18066 -0.00103 -0.00534 -0.01208 -0.01818 2.16247 A10 2.07874 -0.00003 -0.00077 -0.00031 -0.00121 2.07753 A11 2.15593 0.00056 -0.00033 0.00850 0.00772 2.16365 A12 2.04680 -0.00052 0.00147 -0.00716 -0.00542 2.04138 A13 2.11081 0.00016 0.00107 0.00033 0.00127 2.11208 A14 2.08860 -0.00051 -0.00155 -0.00131 -0.00279 2.08581 A15 2.08373 0.00035 0.00047 0.00097 0.00149 2.08523 A16 2.09189 -0.00001 -0.00143 0.00109 -0.00031 2.09158 A17 2.09734 -0.00023 -0.00011 0.00102 0.00090 2.09824 A18 2.09393 0.00024 0.00154 -0.00211 -0.00058 2.09335 A19 1.94832 -0.00034 -0.00774 -0.01453 -0.02220 1.92612 A20 2.04981 0.00017 0.00679 -0.00346 0.00185 2.05165 A21 1.92798 -0.00071 -0.00528 -0.00281 -0.00786 1.92012 A22 1.85231 0.00021 0.00001 0.00380 0.00460 1.85690 A23 1.90966 -0.00007 0.00120 -0.00092 -0.00014 1.90951 A24 1.76420 0.00085 0.00646 0.02128 0.02779 1.79200 A25 1.89549 0.00055 0.00690 0.01859 0.02526 1.92075 A26 1.96359 -0.00178 -0.00271 -0.02378 -0.02618 1.93741 A27 2.03183 0.00142 -0.00292 0.00296 0.00000 2.03183 A28 1.83687 0.00006 -0.00347 -0.01694 -0.02025 1.81662 A29 1.88143 -0.00097 -0.00329 -0.00100 -0.00447 1.87696 A30 1.84337 0.00059 0.00510 0.01827 0.02347 1.86684 A31 2.23251 -0.00041 -0.01821 -0.00259 -0.02210 2.21041 A32 1.83219 -0.00086 0.01024 -0.00624 0.00287 1.83506 A33 1.79279 0.00265 0.02507 0.02906 0.05403 1.84683 A34 1.88473 0.00189 -0.04718 0.05942 0.01191 1.89664 D1 0.00180 -0.00009 -0.00260 -0.00564 -0.00823 -0.00644 D2 3.13840 -0.00001 -0.00447 -0.00007 -0.00467 3.13373 D3 -3.13773 -0.00011 0.00041 -0.00683 -0.00636 3.13910 D4 -0.00113 -0.00003 -0.00146 -0.00126 -0.00279 -0.00392 D5 0.00766 0.00007 0.00316 0.00569 0.00895 0.01661 D6 -3.14116 0.00008 0.00366 0.00626 0.00993 -3.13123 D7 -3.13600 0.00009 0.00015 0.00688 0.00707 -3.12893 D8 -0.00164 0.00010 0.00064 0.00745 0.00805 0.00641 D9 -0.01313 -0.00001 -0.00351 -0.00396 -0.00762 -0.02075 D10 3.13753 -0.00015 -0.01060 -0.00840 -0.01936 3.11817 D11 3.13349 -0.00009 -0.00164 -0.00960 -0.01122 3.12227 D12 0.00097 -0.00023 -0.00873 -0.01404 -0.02297 -0.02200 D13 0.01478 0.00013 0.00889 0.01329 0.02236 0.03714 D14 -3.06214 0.00000 0.00252 -0.00594 -0.00305 -3.06519 D15 -3.13679 0.00030 0.01685 0.01832 0.03523 -3.10157 D16 0.06947 0.00017 0.01048 -0.00092 0.00982 0.07929 D17 1.26098 0.00050 0.02826 0.05381 0.08261 1.34359 D18 -2.87777 0.00063 0.02704 0.04358 0.07125 -2.80652 D19 -0.86803 0.00131 0.03597 0.06695 0.10289 -0.76514 D20 -1.87099 0.00034 0.02064 0.04902 0.07018 -1.80081 D21 0.27345 0.00047 0.01943 0.03879 0.05882 0.33226 D22 2.28319 0.00116 0.02836 0.06215 0.09045 2.37364 D23 -0.00549 -0.00016 -0.00843 -0.01337 -0.02187 -0.02736 D24 -3.13801 -0.00014 -0.00630 -0.01217 -0.01842 3.12676 D25 3.07545 0.00001 -0.00252 0.00524 0.00224 3.07769 D26 -0.05707 0.00003 -0.00040 0.00643 0.00570 -0.05137 D27 1.77043 -0.00014 -0.02074 0.00463 -0.01618 1.75425 D28 -2.48661 -0.00075 -0.02222 -0.01825 -0.04068 -2.52729 D29 -0.35581 -0.00030 -0.01984 -0.01089 -0.03064 -0.38645 D30 -1.30759 -0.00029 -0.02692 -0.01451 -0.04123 -1.34882 D31 0.71856 -0.00090 -0.02839 -0.03738 -0.06574 0.65282 D32 2.84935 -0.00045 -0.02602 -0.03002 -0.05569 2.79366 D33 -0.00583 0.00006 0.00237 0.00385 0.00618 0.00035 D34 -3.14021 0.00005 0.00188 0.00326 0.00520 -3.13501 D35 3.12671 0.00003 0.00024 0.00264 0.00270 3.12941 D36 -0.00767 0.00003 -0.00024 0.00206 0.00172 -0.00595 D37 -0.28835 -0.00198 -0.03649 -0.07166 -0.10762 -0.39596 D38 1.90434 -0.00214 -0.04190 -0.09045 -0.13212 1.77223 D39 -2.38641 -0.00180 -0.03800 -0.08154 -0.11902 -2.50543 D40 0.29552 -0.00100 0.00494 -0.01490 -0.01078 0.28474 D41 2.26487 0.00179 -0.03343 0.05914 0.02555 2.29043 D42 -1.83811 -0.00194 0.00049 -0.04059 -0.04055 -1.87865 D43 0.13124 0.00084 -0.03788 0.03345 -0.00421 0.12703 D44 2.48828 -0.00186 0.00348 -0.02933 -0.02629 2.46199 D45 -1.82555 0.00092 -0.03489 0.04471 0.01004 -1.81551 D46 0.01561 0.00197 0.02274 0.05592 0.07794 0.09355 D47 -1.88777 -0.00138 0.00795 0.00252 0.01050 -1.87728 Item Value Threshold Converged? Maximum Force 0.017180 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.143394 0.001800 NO RMS Displacement 0.038316 0.001200 NO Predicted change in Energy=-1.450011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.765846 -0.051135 0.594109 2 6 0 -4.707685 -0.921502 0.354539 3 6 0 -3.411688 -0.433588 0.101988 4 6 0 -3.188664 0.949890 0.066872 5 6 0 -4.263493 1.823166 0.331180 6 6 0 -5.538167 1.332158 0.591878 7 1 0 -2.413792 -1.891895 -1.131523 8 1 0 -6.763204 -0.444023 0.785609 9 1 0 -4.882870 -1.997768 0.363488 10 6 0 -2.337293 -1.461132 -0.112901 11 6 0 -1.887072 1.571235 -0.281667 12 1 0 -4.095747 2.899014 0.319651 13 1 0 -6.357720 2.023303 0.787922 14 1 0 -1.902814 1.923301 -1.337451 15 8 0 -0.988750 -1.044671 0.045950 16 1 0 -2.432098 -2.275343 0.641373 17 1 0 -1.717580 2.490363 0.305474 18 8 0 0.347735 0.648645 -1.312400 19 16 0 -0.404298 0.523913 -0.072374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390912 0.000000 3 C 2.435265 1.407640 0.000000 4 C 2.814587 2.427403 1.401779 0.000000 5 C 2.416444 2.780477 2.423023 1.409867 0.000000 6 C 1.401907 2.413506 2.807092 2.437606 1.390628 7 H 4.195530 2.900343 2.154995 3.179987 4.400292 8 H 1.088924 2.153826 3.420542 3.903449 3.405173 9 H 2.149933 1.090467 2.163196 3.412771 3.870944 10 C 3.773981 2.475573 1.502115 2.563236 3.833284 11 C 4.294643 3.817637 2.547736 1.483810 2.467069 12 H 3.401167 3.869370 3.409039 2.164666 1.088908 13 H 2.165911 3.403280 3.896912 3.422725 2.152779 14 H 4.748931 4.338552 3.147000 2.138472 2.892605 15 O 4.910014 3.733748 2.499438 2.969568 4.362314 16 H 4.007894 2.663355 2.154668 3.362228 4.499778 17 H 4.788630 4.536954 3.385395 2.143379 2.632012 18 O 6.442076 5.549893 4.159925 3.807789 5.034310 19 S 5.433330 4.559673 3.160950 2.820202 4.091980 6 7 8 9 10 6 C 0.000000 7 H 4.808986 0.000000 8 H 2.166348 4.968814 0.000000 9 H 3.401467 2.888358 2.475473 0.000000 10 C 4.306365 1.108602 4.629311 2.644785 0.000000 11 C 3.761747 3.604574 5.383030 4.704127 3.070249 12 H 2.147026 5.280879 4.302131 4.959834 4.721243 13 H 1.089854 5.879423 2.500424 4.303991 5.395980 14 H 4.157831 3.854767 5.808184 5.210442 3.625284 15 O 5.161836 2.033464 5.852537 4.021616 1.420296 16 H 4.760691 1.813981 4.704574 2.482046 1.113938 17 H 4.002543 4.664103 5.856575 5.492335 4.021616 18 O 6.223930 3.756739 7.494065 6.096829 3.619299 19 S 5.239380 3.316020 6.489123 5.158144 2.771013 11 12 13 14 15 11 C 0.000000 12 H 2.646286 0.000000 13 H 4.618992 2.470358 0.000000 14 H 1.113049 2.916669 4.936943 0.000000 15 O 2.785189 5.028020 6.228068 3.399731 0.000000 16 H 3.993146 5.444741 5.823259 4.671670 1.988048 17 H 1.103748 2.413064 4.688475 1.747877 3.618703 18 O 2.628296 5.241401 7.159900 2.586570 2.549239 19 S 1.827376 4.406993 6.199316 2.409203 1.678106 16 17 18 19 16 H 0.000000 17 H 4.830664 0.000000 18 O 4.482678 3.205459 0.000000 19 S 3.529481 2.394662 1.455602 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.212098 0.422075 -0.050995 2 6 0 2.103328 1.259695 -0.111468 3 6 0 0.797283 0.735432 -0.082401 4 6 0 0.610877 -0.652332 -0.016449 5 6 0 1.740936 -1.491406 0.065069 6 6 0 3.027602 -0.964102 0.048077 7 1 0 -0.464786 2.116339 -1.152112 8 1 0 4.216135 0.842785 -0.076868 9 1 0 2.246375 2.338494 -0.181099 10 6 0 -0.326976 1.730838 -0.121872 11 6 0 -0.715787 -1.314329 -0.074862 12 1 0 1.604660 -2.569759 0.130683 13 1 0 3.888901 -1.629388 0.105884 14 1 0 -0.898348 -1.713581 -1.097676 15 8 0 -1.605510 1.295581 0.317609 16 1 0 -0.108512 2.580155 0.564998 17 1 0 -0.740295 -2.209013 0.571048 18 8 0 -3.134970 -0.483599 -0.679332 19 16 0 -2.157278 -0.287944 0.381146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3761398 0.6743859 0.5451062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1296327134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001742 -0.001477 0.001977 Ang= -0.35 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) = -0.720223137866E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9979 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 -0.000798115 0.000730984 0.000255086 2 6 0.000255219 -0.001147276 0.000658229 3 6 0.003138009 0.002107009 0.001157316 4 6 0.000787407 -0.000822374 -0.000531090 5 6 -0.001107127 0.001463825 0.000007328 6 6 -0.001370206 -0.000401453 0.000224801 7 1 0.000341578 -0.000590216 -0.001695979 8 1 0.000074024 0.000534823 -0.000049635 9 1 -0.000224122 0.000018178 0.000125697 10 6 -0.001171210 0.001491203 -0.004858941 11 6 0.000828519 -0.003769437 -0.003073103 12 1 0.000002445 0.000366651 -0.000006492 13 1 -0.000010877 -0.000645491 0.000055188 14 1 -0.001753786 -0.000184058 -0.001252449 15 8 -0.002451994 0.002856893 0.006913400 16 1 0.002001141 -0.000953692 -0.000627468 17 1 0.001264252 0.001672881 0.001853822 18 8 0.000011443 0.001831357 -0.005223013 19 16 0.000183400 -0.004559807 0.006067301 ------------------------------------------------------------------- Cartesian Forces: Max 0.006913400 RMS 0.002092481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004655674 RMS 0.001152860 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 DE= -1.42D-03 DEPred=-1.45D-03 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.3101D+00 1.0379D+00 Trust test= 9.81D-01 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.01822 0.01846 0.01907 0.02021 Eigenvalues --- 0.02034 0.02123 0.02153 0.02203 0.02291 Eigenvalues --- 0.03596 0.04384 0.04982 0.05476 0.06608 Eigenvalues --- 0.07327 0.08879 0.12111 0.12467 0.13118 Eigenvalues --- 0.14004 0.14323 0.15904 0.15999 0.16172 Eigenvalues --- 0.16622 0.19204 0.21294 0.22032 0.22937 Eigenvalues --- 0.23529 0.24849 0.29118 0.33513 0.33659 Eigenvalues --- 0.33689 0.33899 0.35948 0.37218 0.37399 Eigenvalues --- 0.38039 0.39148 0.40521 0.41361 0.43944 Eigenvalues --- 0.47256 0.47690 0.48449 0.55897 0.66748 Eigenvalues --- 1.32492 RFO step: Lambda=-2.11232025D-03 EMin= 4.82168648D-03 Quartic linear search produced a step of 0.08852. Iteration 1 RMS(Cart)= 0.05251086 RMS(Int)= 0.00263298 Iteration 2 RMS(Cart)= 0.00302404 RMS(Int)= 0.00070952 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00070949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 0.00117 -0.00050 0.00796 0.00756 2.63600 R2 2.64922 -0.00073 0.00030 0.00038 0.00094 2.65016 R3 2.05777 -0.00027 0.00014 0.00170 0.00184 2.05961 R4 2.66005 0.00128 -0.00031 0.00292 0.00245 2.66251 R5 2.06068 0.00002 0.00017 0.00463 0.00480 2.06549 R6 2.64898 -0.00121 0.00020 -0.00895 -0.00892 2.64006 R7 2.83859 -0.00011 0.00002 0.00721 0.00687 2.84545 R8 2.66426 0.00264 -0.00052 0.01480 0.01417 2.67844 R9 2.80399 -0.00047 0.00049 0.01123 0.01212 2.81611 R10 2.62791 0.00118 -0.00046 0.01005 0.00975 2.63766 R11 2.05774 0.00036 0.00006 0.00717 0.00723 2.06497 R12 2.05953 -0.00039 0.00014 0.00224 0.00238 2.06191 R13 2.09495 0.00176 -0.00007 0.00444 0.00438 2.09933 R14 2.68397 -0.00157 0.00009 0.00636 0.00580 2.68977 R15 2.10504 0.00010 -0.00066 -0.00269 -0.00335 2.10168 R16 2.10336 0.00115 -0.00036 0.00279 0.00243 2.10579 R17 2.08578 0.00257 -0.00029 0.00593 0.00565 2.09143 R18 3.45324 -0.00015 -0.00341 -0.01902 -0.02188 3.43136 R19 3.17116 -0.00289 0.00346 -0.00315 0.00016 3.17132 R20 2.75069 0.00461 0.00168 0.02414 0.02583 2.77651 A1 2.08704 0.00025 -0.00005 -0.00013 -0.00013 2.08691 A2 2.09591 0.00035 -0.00002 0.00578 0.00573 2.10165 A3 2.10023 -0.00061 0.00008 -0.00565 -0.00560 2.09462 A4 2.11114 0.00012 0.00001 0.00161 0.00125 2.11240 A5 2.08745 -0.00031 0.00077 0.00606 0.00701 2.09446 A6 2.08459 0.00019 -0.00077 -0.00767 -0.00826 2.07633 A7 2.08641 -0.00014 0.00003 0.00234 0.00275 2.08916 A8 2.03430 -0.00038 0.00159 0.02131 0.02438 2.05868 A9 2.16247 0.00053 -0.00161 -0.02366 -0.02715 2.13532 A10 2.07753 0.00020 -0.00011 -0.00133 -0.00141 2.07613 A11 2.16365 -0.00155 0.00068 -0.01249 -0.01292 2.15073 A12 2.04138 0.00135 -0.00048 0.01379 0.01436 2.05574 A13 2.11208 -0.00034 0.00011 0.00023 0.00008 2.11216 A14 2.08581 0.00023 -0.00025 -0.00378 -0.00390 2.08191 A15 2.08523 0.00012 0.00013 0.00355 0.00382 2.08904 A16 2.09158 -0.00008 -0.00003 -0.00297 -0.00289 2.08869 A17 2.09824 -0.00049 0.00008 -0.00483 -0.00481 2.09344 A18 2.09335 0.00057 -0.00005 0.00781 0.00770 2.10105 A19 1.92612 0.00097 -0.00196 -0.00089 -0.00196 1.92416 A20 2.05165 -0.00057 0.00016 -0.00070 -0.00403 2.04762 A21 1.92012 0.00164 -0.00070 -0.00020 -0.00022 1.91990 A22 1.85690 0.00037 0.00041 0.01412 0.01554 1.87245 A23 1.90951 -0.00061 -0.00001 -0.00290 -0.00314 1.90638 A24 1.79200 -0.00206 0.00246 -0.00991 -0.00631 1.78569 A25 1.92075 -0.00138 0.00224 0.00667 0.00861 1.92937 A26 1.93741 0.00016 -0.00232 -0.00505 -0.00682 1.93059 A27 2.03183 0.00071 0.00000 0.00880 0.00827 2.04011 A28 1.81662 0.00060 -0.00179 -0.00101 -0.00282 1.81380 A29 1.87696 0.00142 -0.00040 0.00065 0.00032 1.87728 A30 1.86684 -0.00147 0.00208 -0.01131 -0.00910 1.85774 A31 2.21041 0.00073 -0.00196 -0.02215 -0.02779 2.18262 A32 1.83506 -0.00072 0.00025 -0.01009 -0.01187 1.82319 A33 1.84683 -0.00351 0.00478 -0.00403 -0.00024 1.84659 A34 1.89664 0.00060 0.00105 -0.05267 -0.05100 1.84564 D1 -0.00644 0.00005 -0.00073 -0.00285 -0.00363 -0.01007 D2 3.13373 0.00009 -0.00041 -0.00197 -0.00243 3.13130 D3 3.13910 -0.00003 -0.00056 -0.00345 -0.00405 3.13505 D4 -0.00392 0.00001 -0.00025 -0.00257 -0.00285 -0.00676 D5 0.01661 -0.00007 0.00079 0.00407 0.00484 0.02145 D6 -3.13123 -0.00003 0.00088 0.00489 0.00576 -3.12546 D7 -3.12893 0.00001 0.00063 0.00469 0.00528 -3.12365 D8 0.00641 0.00005 0.00071 0.00552 0.00620 0.01262 D9 -0.02075 0.00007 -0.00067 -0.00306 -0.00367 -0.02442 D10 3.11817 0.00025 -0.00171 -0.00682 -0.00868 3.10949 D11 3.12227 0.00003 -0.00099 -0.00395 -0.00487 3.11740 D12 -0.02200 0.00021 -0.00203 -0.00771 -0.00988 -0.03188 D13 0.03714 -0.00019 0.00198 0.00735 0.00926 0.04639 D14 -3.06519 -0.00017 -0.00027 0.00808 0.00780 -3.05739 D15 -3.10157 -0.00038 0.00312 0.01133 0.01440 -3.08716 D16 0.07929 -0.00035 0.00087 0.01206 0.01294 0.09224 D17 1.34359 0.00050 0.00731 0.09215 0.09983 1.44343 D18 -2.80652 0.00139 0.00631 0.11012 0.11627 -2.69024 D19 -0.76514 -0.00044 0.00911 0.09647 0.10515 -0.66000 D20 -1.80081 0.00068 0.00621 0.08826 0.09474 -1.70607 D21 0.33226 0.00157 0.00521 0.10623 0.11118 0.44345 D22 2.37364 -0.00026 0.00801 0.09258 0.10006 2.47370 D23 -0.02736 0.00018 -0.00194 -0.00612 -0.00801 -0.03537 D24 3.12676 0.00008 -0.00163 -0.00590 -0.00749 3.11927 D25 3.07769 0.00009 0.00020 -0.00736 -0.00722 3.07047 D26 -0.05137 -0.00001 0.00050 -0.00715 -0.00670 -0.05807 D27 1.75425 0.00023 -0.00143 -0.05787 -0.05949 1.69476 D28 -2.52729 0.00023 -0.00360 -0.05807 -0.06183 -2.58912 D29 -0.38645 -0.00108 -0.00271 -0.07085 -0.07351 -0.45996 D30 -1.34882 0.00028 -0.00365 -0.05685 -0.06062 -1.40944 D31 0.65282 0.00028 -0.00582 -0.05706 -0.06295 0.58987 D32 2.79366 -0.00103 -0.00493 -0.06984 -0.07464 2.71902 D33 0.00035 -0.00006 0.00055 0.00035 0.00090 0.00125 D34 -3.13501 -0.00010 0.00046 -0.00043 0.00002 -3.13500 D35 3.12941 0.00004 0.00024 0.00009 0.00033 3.12974 D36 -0.00595 0.00000 0.00015 -0.00069 -0.00056 -0.00651 D37 -0.39596 -0.00174 -0.00953 -0.16751 -0.17708 -0.57304 D38 1.77223 -0.00054 -0.01169 -0.15746 -0.16961 1.60262 D39 -2.50543 -0.00196 -0.01054 -0.15950 -0.16988 -2.67531 D40 0.28474 0.00118 -0.00095 0.01809 0.01635 0.30109 D41 2.29043 0.00004 0.00226 -0.04731 -0.04569 2.24474 D42 -1.87865 0.00136 -0.00359 0.00242 -0.00144 -1.88009 D43 0.12703 0.00021 -0.00037 -0.06298 -0.06348 0.06355 D44 2.46199 0.00071 -0.00233 0.00846 0.00577 2.46776 D45 -1.81551 -0.00044 0.00089 -0.05694 -0.05627 -1.87178 D46 0.09355 0.00057 0.00690 0.09961 0.10526 0.19881 D47 -1.87728 0.00466 0.00093 0.13207 0.13176 -1.74551 Item Value Threshold Converged? Maximum Force 0.004656 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.225571 0.001800 NO RMS Displacement 0.053508 0.001200 NO Predicted change in Energy=-1.238864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.775843 -0.051218 0.609994 2 6 0 -4.714902 -0.920595 0.356279 3 6 0 -3.420419 -0.429836 0.094416 4 6 0 -3.196912 0.948764 0.058671 5 6 0 -4.272924 1.825951 0.344459 6 6 0 -5.550002 1.332867 0.616790 7 1 0 -2.327552 -1.785250 -1.181373 8 1 0 -6.774494 -0.441607 0.805362 9 1 0 -4.880941 -2.000915 0.358805 10 6 0 -2.317824 -1.430756 -0.128578 11 6 0 -1.886836 1.554270 -0.312571 12 1 0 -4.099072 2.904749 0.338700 13 1 0 -6.372259 2.017853 0.829443 14 1 0 -1.884102 1.852517 -1.386248 15 8 0 -0.988688 -1.014834 0.165317 16 1 0 -2.450134 -2.300405 0.551946 17 1 0 -1.730432 2.506799 0.228806 18 8 0 0.336668 0.548172 -1.288600 19 16 0 -0.404378 0.547406 -0.019900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394914 0.000000 3 C 2.440737 1.408937 0.000000 4 C 2.820427 2.426389 1.397058 0.000000 5 C 2.419305 2.781905 2.424430 1.417368 0.000000 6 C 1.402405 2.417301 2.813382 2.448686 1.395788 7 H 4.255183 2.968408 2.158505 3.125433 4.376461 8 H 1.089897 2.161718 3.428615 3.910213 3.407654 9 H 2.159923 1.093008 2.161323 3.409786 3.874893 10 C 3.795591 2.498266 1.505750 2.543614 3.827835 11 C 4.307330 3.817103 2.540510 1.490221 2.489762 12 H 3.409238 3.874637 3.411701 2.172139 1.092732 13 H 2.164468 3.406639 3.904459 3.438003 2.163156 14 H 4.770203 4.328970 3.124383 2.151286 2.950004 15 O 4.903382 3.732294 2.502112 2.956915 4.346074 16 H 4.015291 2.659199 2.156344 3.370178 4.515798 17 H 4.801470 4.546465 3.390861 2.146389 2.634615 18 O 6.428586 5.511920 4.121278 3.802868 5.054497 19 S 5.441301 4.569152 3.172470 2.822323 4.090609 6 7 8 9 10 6 C 0.000000 7 H 4.831173 0.000000 8 H 2.164185 5.052503 0.000000 9 H 3.410029 2.989725 2.493271 0.000000 10 C 4.317425 1.110918 4.659674 2.670616 0.000000 11 C 3.785699 3.478713 5.396527 4.696248 3.021587 12 H 2.157162 5.238798 4.309728 4.967622 4.710393 13 H 1.091115 5.904797 2.492251 4.312311 5.408248 14 H 4.209635 3.670419 5.829416 5.184129 3.542560 15 O 5.149866 2.049310 5.849256 4.019879 1.423366 16 H 4.776406 1.812403 4.713751 2.456791 1.112164 17 H 4.014694 4.557066 5.870952 5.501099 3.997136 18 O 6.236918 3.543222 7.478834 6.036160 3.508295 19 S 5.244022 3.238657 6.499044 5.164975 2.754308 11 12 13 14 15 11 C 0.000000 12 H 2.672440 0.000000 13 H 4.651679 2.488934 0.000000 14 H 1.114334 2.998121 5.008011 0.000000 15 O 2.763213 5.006764 6.214587 3.380950 0.000000 16 H 3.990391 5.464257 5.840156 4.617765 1.984439 17 H 1.106735 2.404350 4.705995 1.749314 3.599460 18 O 2.628467 5.279901 7.187195 2.577338 2.512654 19 S 1.815796 4.397320 6.204772 2.399959 1.678188 16 17 18 19 16 H 0.000000 17 H 4.871509 0.000000 18 O 4.389563 3.226708 0.000000 19 S 3.552767 2.378969 1.469268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.215697 0.442703 -0.036810 2 6 0 2.096467 1.271335 -0.117300 3 6 0 0.793535 0.735301 -0.105484 4 6 0 0.615054 -0.648827 -0.041413 5 6 0 1.755454 -1.483368 0.067952 6 6 0 3.043226 -0.944979 0.069648 7 1 0 -0.568698 2.000788 -1.201846 8 1 0 4.219190 0.867694 -0.052927 9 1 0 2.222536 2.354561 -0.190749 10 6 0 -0.365242 1.695633 -0.153216 11 6 0 -0.720071 -1.304951 -0.129175 12 1 0 1.621051 -2.565430 0.139669 13 1 0 3.914099 -1.597623 0.148192 14 1 0 -0.917194 -1.652904 -1.169277 15 8 0 -1.598777 1.259338 0.407148 16 1 0 -0.135702 2.599222 0.453206 17 1 0 -0.737383 -2.234957 0.470535 18 8 0 -3.122284 -0.403797 -0.700254 19 16 0 -2.153384 -0.324548 0.401427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3976901 0.6720033 0.5475205 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2444186593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005564 -0.000416 -0.002086 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) = -0.733671816052E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 0.9979 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 0.002665130 -0.001487729 -0.000693083 2 6 -0.000481244 -0.000552497 0.000756079 3 6 0.003994681 -0.001168062 0.001999985 4 6 -0.001392681 0.008165660 -0.000276014 5 6 0.000387315 -0.001487876 -0.000765291 6 6 0.004486104 0.000742922 -0.000979208 7 1 0.001032057 0.000335144 -0.000391932 8 1 0.001067233 0.000018443 -0.000163460 9 1 -0.000757928 0.001667759 0.000385535 10 6 -0.003002276 -0.000476017 -0.005780838 11 6 -0.004435046 0.000799950 -0.000594333 12 1 -0.000693571 -0.002194067 0.000006011 13 1 0.001379525 -0.000579181 -0.000311943 14 1 -0.002937121 -0.000884004 -0.000771278 15 8 -0.006899046 0.001620701 0.008682655 16 1 0.002142652 -0.001479186 -0.000228150 17 1 0.000285525 0.001557402 0.000996997 18 8 -0.003206045 0.004041083 0.003533429 19 16 0.006364737 -0.008640445 -0.005405162 ------------------------------------------------------------------- Cartesian Forces: Max 0.008682655 RMS 0.003054717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006230733 RMS 0.001879508 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -1.34D-03 DEPred=-1.24D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.7455D+00 1.4327D+00 Trust test= 1.09D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.01826 0.01850 0.01907 0.02022 Eigenvalues --- 0.02027 0.02125 0.02155 0.02205 0.02291 Eigenvalues --- 0.04016 0.04479 0.04956 0.05277 0.06686 Eigenvalues --- 0.07305 0.09291 0.12107 0.12496 0.12597 Eigenvalues --- 0.13350 0.14264 0.15898 0.15999 0.16173 Eigenvalues --- 0.16413 0.19169 0.21435 0.22027 0.22936 Eigenvalues --- 0.24757 0.25681 0.28936 0.33619 0.33678 Eigenvalues --- 0.33710 0.33950 0.35782 0.37214 0.37278 Eigenvalues --- 0.37985 0.39295 0.40452 0.43850 0.43951 Eigenvalues --- 0.47332 0.48431 0.53895 0.55256 0.72842 Eigenvalues --- 1.37548 RFO step: Lambda=-2.16711958D-03 EMin= 3.05107684D-03 Quartic linear search produced a step of 0.33909. Iteration 1 RMS(Cart)= 0.05356789 RMS(Int)= 0.00364130 Iteration 2 RMS(Cart)= 0.00409958 RMS(Int)= 0.00123617 Iteration 3 RMS(Cart)= 0.00001984 RMS(Int)= 0.00123603 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63600 -0.00449 0.00256 -0.00527 -0.00255 2.63346 R2 2.65016 -0.00057 0.00032 0.00201 0.00277 2.65293 R3 2.05961 -0.00101 0.00062 -0.00089 -0.00027 2.05934 R4 2.66251 -0.00214 0.00083 -0.00004 0.00052 2.66302 R5 2.06549 -0.00153 0.00163 -0.00180 -0.00017 2.06531 R6 2.64006 0.00283 -0.00303 0.00461 0.00131 2.64137 R7 2.84545 -0.00278 0.00233 -0.00521 -0.00367 2.84179 R8 2.67844 -0.00623 0.00481 -0.00425 0.00040 2.67884 R9 2.81611 -0.00620 0.00411 -0.00433 0.00065 2.81676 R10 2.63766 -0.00565 0.00331 -0.00618 -0.00260 2.63506 R11 2.06497 -0.00228 0.00245 -0.00238 0.00007 2.06503 R12 2.06191 -0.00146 0.00081 -0.00169 -0.00088 2.06103 R13 2.09933 0.00026 0.00148 0.00297 0.00445 2.10378 R14 2.68977 -0.00353 0.00197 -0.00191 -0.00122 2.68855 R15 2.10168 0.00076 -0.00114 0.00077 -0.00037 2.10132 R16 2.10579 0.00050 0.00082 -0.00006 0.00076 2.10655 R17 2.09143 0.00187 0.00191 0.00521 0.00712 2.09855 R18 3.43136 0.00339 -0.00742 0.00504 -0.00128 3.43007 R19 3.17132 0.00008 0.00005 -0.00536 -0.00563 3.16569 R20 2.77651 -0.00467 0.00876 0.01108 0.01983 2.79635 A1 2.08691 0.00070 -0.00004 0.00220 0.00223 2.08914 A2 2.10165 -0.00073 0.00194 0.00093 0.00283 2.10448 A3 2.09462 0.00003 -0.00190 -0.00312 -0.00506 2.08956 A4 2.11240 -0.00139 0.00043 -0.00339 -0.00362 2.10878 A5 2.09446 -0.00040 0.00238 0.00144 0.00414 2.09860 A6 2.07633 0.00179 -0.00280 0.00195 -0.00053 2.07580 A7 2.08916 -0.00078 0.00093 -0.00046 0.00125 2.09041 A8 2.05868 -0.00246 0.00827 0.00711 0.01807 2.07675 A9 2.13532 0.00325 -0.00921 -0.00663 -0.01931 2.11601 A10 2.07613 0.00096 -0.00048 0.00256 0.00207 2.07820 A11 2.15073 -0.00030 -0.00438 -0.00880 -0.01491 2.13582 A12 2.05574 -0.00066 0.00487 0.00613 0.01274 2.06848 A13 2.11216 -0.00085 0.00003 -0.00337 -0.00375 2.10842 A14 2.08191 0.00076 -0.00132 0.00058 -0.00054 2.08136 A15 2.08904 0.00009 0.00129 0.00281 0.00430 2.09335 A16 2.08869 0.00136 -0.00098 0.00258 0.00180 2.09049 A17 2.09344 -0.00023 -0.00163 -0.00319 -0.00492 2.08852 A18 2.10105 -0.00113 0.00261 0.00062 0.00313 2.10418 A19 1.92416 0.00194 -0.00067 0.01072 0.01139 1.93554 A20 2.04762 -0.00342 -0.00137 -0.02466 -0.03200 2.01562 A21 1.91990 0.00250 -0.00008 0.01395 0.01519 1.93509 A22 1.87245 0.00078 0.00527 0.01348 0.02043 1.89287 A23 1.90638 -0.00071 -0.00106 -0.00527 -0.00676 1.89961 A24 1.78569 -0.00128 -0.00214 -0.00916 -0.00906 1.77662 A25 1.92937 -0.00131 0.00292 -0.00260 0.00019 1.92955 A26 1.93059 0.00020 -0.00231 -0.00290 -0.00459 1.92600 A27 2.04011 -0.00218 0.00281 -0.00601 -0.00415 2.03596 A28 1.81380 0.00038 -0.00096 0.00459 0.00355 1.81735 A29 1.87728 0.00250 0.00011 0.00799 0.00835 1.88563 A30 1.85774 0.00081 -0.00309 0.00046 -0.00237 1.85537 A31 2.18262 0.00113 -0.00942 -0.01654 -0.03292 2.14970 A32 1.82319 0.00052 -0.00403 -0.00616 -0.01365 1.80954 A33 1.84659 -0.00336 -0.00008 -0.00524 -0.00585 1.84074 A34 1.84564 0.00282 -0.01729 0.02010 0.00390 1.84954 D1 -0.01007 0.00007 -0.00123 0.00028 -0.00100 -0.01107 D2 3.13130 0.00001 -0.00082 -0.00094 -0.00176 3.12955 D3 3.13505 0.00007 -0.00137 -0.00010 -0.00153 3.13353 D4 -0.00676 0.00001 -0.00096 -0.00132 -0.00228 -0.00904 D5 0.02145 -0.00002 0.00164 -0.00026 0.00133 0.02278 D6 -3.12546 0.00000 0.00195 0.00095 0.00291 -3.12256 D7 -3.12365 -0.00002 0.00179 0.00013 0.00186 -3.12179 D8 0.01262 0.00000 0.00210 0.00134 0.00344 0.01606 D9 -0.02442 0.00006 -0.00125 0.00158 0.00050 -0.02391 D10 3.10949 0.00016 -0.00294 0.00560 0.00261 3.11210 D11 3.11740 0.00012 -0.00165 0.00279 0.00124 3.11864 D12 -0.03188 0.00022 -0.00335 0.00680 0.00335 -0.02853 D13 0.04639 -0.00008 0.00314 -0.00312 -0.00017 0.04622 D14 -3.05739 -0.00008 0.00264 0.00021 0.00251 -3.05488 D15 -3.08716 -0.00016 0.00488 -0.00739 -0.00250 -3.08967 D16 0.09224 -0.00016 0.00439 -0.00406 0.00018 0.09241 D17 1.44343 0.00124 0.03385 0.08441 0.11895 1.56238 D18 -2.69024 0.00132 0.03943 0.09286 0.13144 -2.55880 D19 -0.66000 -0.00072 0.03565 0.07513 0.10994 -0.55006 D20 -1.70607 0.00133 0.03213 0.08857 0.12119 -1.58488 D21 0.44345 0.00141 0.03770 0.09702 0.13369 0.57714 D22 2.47370 -0.00064 0.03393 0.07930 0.11218 2.58588 D23 -0.03537 0.00010 -0.00272 0.00319 0.00058 -0.03480 D24 3.11927 0.00007 -0.00254 0.00171 -0.00079 3.11848 D25 3.07047 0.00011 -0.00245 -0.00029 -0.00259 3.06788 D26 -0.05807 0.00008 -0.00227 -0.00177 -0.00396 -0.06202 D27 1.69476 0.00061 -0.02017 -0.03375 -0.05410 1.64067 D28 -2.58912 0.00041 -0.02096 -0.03137 -0.05234 -2.64146 D29 -0.45996 0.00002 -0.02493 -0.03773 -0.06243 -0.52239 D30 -1.40944 0.00057 -0.02055 -0.03039 -0.05122 -1.46066 D31 0.58987 0.00038 -0.02135 -0.02801 -0.04946 0.54041 D32 2.71902 -0.00002 -0.02531 -0.03437 -0.05955 2.65947 D33 0.00125 -0.00002 0.00031 -0.00143 -0.00109 0.00016 D34 -3.13500 -0.00004 0.00001 -0.00263 -0.00266 -3.13766 D35 3.12974 0.00001 0.00011 0.00004 0.00024 3.12998 D36 -0.00651 -0.00001 -0.00019 -0.00117 -0.00133 -0.00783 D37 -0.57304 -0.00161 -0.06004 -0.15058 -0.20965 -0.78269 D38 1.60262 -0.00085 -0.05751 -0.14294 -0.20110 1.40152 D39 -2.67531 -0.00191 -0.05760 -0.14770 -0.20493 -2.88024 D40 0.30109 -0.00015 0.00555 -0.00519 -0.00037 0.30072 D41 2.24474 0.00189 -0.01549 0.01258 -0.00370 2.24104 D42 -1.88009 0.00113 -0.00049 -0.00394 -0.00456 -1.88465 D43 0.06355 0.00317 -0.02153 0.01382 -0.00789 0.05567 D44 2.46776 -0.00076 0.00196 -0.01286 -0.01118 2.45658 D45 -1.87178 0.00128 -0.01908 0.00491 -0.01451 -1.88629 D46 0.19881 0.00205 0.03569 0.10044 0.13424 0.33305 D47 -1.74551 0.00448 0.04468 0.10095 0.14471 -1.60080 Item Value Threshold Converged? Maximum Force 0.006231 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.244421 0.001800 NO RMS Displacement 0.055372 0.001200 NO Predicted change in Energy=-1.325533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.773612 -0.052262 0.630903 2 6 0 -4.717460 -0.922080 0.366362 3 6 0 -3.427109 -0.427958 0.089390 4 6 0 -3.205753 0.951609 0.050571 5 6 0 -4.277979 1.829913 0.347960 6 6 0 -5.549009 1.333519 0.635135 7 1 0 -2.238327 -1.667386 -1.231906 8 1 0 -6.771513 -0.438519 0.837215 9 1 0 -4.879876 -2.002846 0.371921 10 6 0 -2.309206 -1.404293 -0.152492 11 6 0 -1.893116 1.538566 -0.342184 12 1 0 -4.102721 2.908506 0.339823 13 1 0 -6.371993 2.013030 0.859817 14 1 0 -1.882595 1.780946 -1.430202 15 8 0 -1.024611 -0.987149 0.294659 16 1 0 -2.462822 -2.335915 0.434837 17 1 0 -1.744494 2.520068 0.155598 18 8 0 0.337204 0.475533 -1.243584 19 16 0 -0.416054 0.550648 0.027895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393565 0.000000 3 C 2.437306 1.409211 0.000000 4 C 2.817525 2.428105 1.397752 0.000000 5 C 2.420653 2.786925 2.426690 1.417579 0.000000 6 C 1.403872 2.418976 2.811245 2.445081 1.394415 7 H 4.310095 3.042374 2.166843 3.072424 4.345947 8 H 1.089755 2.162099 3.427009 3.907162 3.406299 9 H 2.161160 1.092916 2.161164 3.410977 3.879807 10 C 3.800501 2.510264 1.503810 2.528894 3.819242 11 C 4.305332 3.812314 2.531128 1.490567 2.499751 12 H 3.412148 3.879690 3.413379 2.172019 1.092769 13 H 2.162382 3.405268 3.901836 3.436069 2.163429 14 H 4.769573 4.309345 3.094179 2.152030 2.983643 15 O 4.851813 3.694118 2.475243 2.928436 4.303845 16 H 4.026766 2.662144 2.165521 3.392259 4.544939 17 H 4.803811 4.553168 3.395061 2.146247 2.632844 18 O 6.413606 5.485879 4.094285 3.801845 5.066288 19 S 5.424993 4.559120 3.166687 2.818457 4.080861 6 7 8 9 10 6 C 0.000000 7 H 4.842715 0.000000 8 H 2.162285 5.132363 0.000000 9 H 3.412969 3.108468 2.498381 0.000000 10 C 4.314197 1.113273 4.671662 2.691026 0.000000 11 C 3.789822 3.344982 5.394313 4.687461 2.978176 12 H 2.158596 5.185082 4.309574 4.972563 4.696733 13 H 1.090651 5.916752 2.483993 4.311812 5.404545 14 H 4.231831 3.472299 5.828270 5.152517 3.458365 15 O 5.096234 2.065485 5.798469 3.987566 1.422721 16 H 4.798898 1.809796 4.725129 2.440706 1.111968 17 H 4.013999 4.438897 5.872714 5.507647 3.976736 18 O 6.238047 3.350462 7.463182 5.997512 3.424575 19 S 5.227700 3.134877 6.482693 5.154066 2.727335 11 12 13 14 15 11 C 0.000000 12 H 2.687792 0.000000 13 H 4.661573 2.494367 0.000000 14 H 1.114738 3.055051 5.045071 0.000000 15 O 2.745743 4.965171 6.157513 3.372481 0.000000 16 H 3.992484 5.495657 5.863067 4.556707 1.976682 17 H 1.110505 2.397094 4.708159 1.755031 3.583035 18 O 2.629998 5.304665 7.197327 2.581945 2.521938 19 S 1.815117 4.387289 6.189011 2.406329 1.675209 16 17 18 19 16 H 0.000000 17 H 4.916762 0.000000 18 O 4.308304 3.235939 0.000000 19 S 3.561897 2.379007 1.479763 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.205631 0.457913 -0.018079 2 6 0 2.085346 1.280482 -0.119888 3 6 0 0.786541 0.733773 -0.129274 4 6 0 0.616376 -0.652066 -0.064444 5 6 0 1.758843 -1.480934 0.066991 6 6 0 3.040469 -0.932023 0.089888 7 1 0 -0.673615 1.867089 -1.260091 8 1 0 4.208453 0.884427 -0.018744 9 1 0 2.203270 2.364554 -0.193021 10 6 0 -0.394401 1.661953 -0.202105 11 6 0 -0.722027 -1.298059 -0.179166 12 1 0 1.627748 -2.563359 0.139887 13 1 0 3.916917 -1.573762 0.187498 14 1 0 -0.923633 -1.596101 -1.234234 15 8 0 -1.556929 1.229379 0.494705 16 1 0 -0.171858 2.626700 0.304067 17 1 0 -0.737410 -2.256821 0.380976 18 8 0 -3.120543 -0.350995 -0.695965 19 16 0 -2.143172 -0.337877 0.415013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4130880 0.6744205 0.5525201 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7057406414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002927 -0.000963 -0.000899 Ang= -0.37 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) = -0.754449600984E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9978 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 0.001816722 -0.000239644 -0.000536194 2 6 0.001225583 -0.000890219 0.000498790 3 6 0.002012300 -0.000953719 0.001796466 4 6 -0.001347008 0.007407320 -0.000582851 5 6 0.002155418 -0.001501265 -0.000976087 6 6 0.003553989 -0.000347193 -0.000773780 7 1 0.000890481 0.001199488 0.001190092 8 1 0.001047482 -0.000314033 -0.000122952 9 1 -0.000833849 0.001735021 0.000398762 10 6 -0.003142816 -0.003678409 -0.006185883 11 6 -0.005064971 0.004226517 0.000549168 12 1 -0.000875119 -0.002290302 0.000030972 13 1 0.001324970 -0.000136305 -0.000397728 14 1 -0.002535313 -0.001122623 -0.000212928 15 8 -0.005459570 0.001561316 0.007670358 16 1 0.001091603 -0.001336864 -0.000290833 17 1 0.000202225 0.000411596 -0.000313358 18 8 -0.007109980 0.004636633 0.010067577 19 16 0.011047852 -0.008367314 -0.011809589 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809589 RMS 0.003797239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012505141 RMS 0.002159753 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -2.08D-03 DEPred=-1.33D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.4096D+00 1.5814D+00 Trust test= 1.57D+00 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.01776 0.01846 0.01918 0.02022 Eigenvalues --- 0.02024 0.02126 0.02156 0.02205 0.02290 Eigenvalues --- 0.03688 0.04292 0.04868 0.05226 0.07042 Eigenvalues --- 0.07281 0.09177 0.11495 0.12261 0.12468 Eigenvalues --- 0.12993 0.14498 0.15892 0.15999 0.16107 Eigenvalues --- 0.16252 0.18438 0.21666 0.22020 0.22853 Eigenvalues --- 0.23212 0.24893 0.28793 0.33531 0.33673 Eigenvalues --- 0.33687 0.33830 0.35655 0.37202 0.37670 Eigenvalues --- 0.37939 0.39190 0.40300 0.42135 0.43806 Eigenvalues --- 0.48294 0.48472 0.50001 0.56020 0.68206 Eigenvalues --- 1.50584 RFO step: Lambda=-1.92343508D-03 EMin= 1.32266204D-03 Quartic linear search produced a step of 1.30340. Iteration 1 RMS(Cart)= 0.06986630 RMS(Int)= 0.02130003 Iteration 2 RMS(Cart)= 0.02147967 RMS(Int)= 0.00409186 Iteration 3 RMS(Cart)= 0.00056972 RMS(Int)= 0.00406305 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00406305 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.00351 -0.00332 -0.00271 -0.00555 2.62791 R2 2.65293 -0.00101 0.00361 -0.00260 0.00241 2.65535 R3 2.05934 -0.00087 -0.00035 -0.00197 -0.00232 2.05701 R4 2.66302 -0.00291 0.00067 -0.00315 -0.00339 2.65963 R5 2.06531 -0.00159 -0.00023 -0.00481 -0.00504 2.06027 R6 2.64137 0.00325 0.00171 0.00775 0.00847 2.64984 R7 2.84179 -0.00195 -0.00478 -0.00481 -0.01250 2.82929 R8 2.67884 -0.00688 0.00052 -0.00968 -0.00963 2.66920 R9 2.81676 -0.00577 0.00085 -0.01058 -0.00665 2.81011 R10 2.63506 -0.00464 -0.00338 -0.00455 -0.00702 2.62805 R11 2.06503 -0.00240 0.00009 -0.00615 -0.00606 2.05897 R12 2.06103 -0.00117 -0.00114 -0.00234 -0.00348 2.05755 R13 2.10378 -0.00138 0.00580 -0.00540 0.00040 2.10418 R14 2.68855 -0.00088 -0.00159 0.00208 -0.00388 2.68468 R15 2.10132 0.00082 -0.00048 0.00381 0.00333 2.10464 R16 2.10655 -0.00006 0.00100 -0.00175 -0.00075 2.10580 R17 2.09855 0.00025 0.00929 -0.00103 0.00825 2.10680 R18 3.43007 0.00398 -0.00167 0.02260 0.02491 3.45498 R19 3.16569 0.00184 -0.00734 -0.00432 -0.01277 3.15292 R20 2.79635 -0.01251 0.02585 -0.01217 0.01368 2.81003 A1 2.08914 0.00042 0.00291 0.00090 0.00401 2.09316 A2 2.10448 -0.00089 0.00369 -0.00319 0.00039 2.10487 A3 2.08956 0.00047 -0.00660 0.00230 -0.00440 2.08516 A4 2.10878 -0.00121 -0.00471 -0.00210 -0.00895 2.09983 A5 2.09860 -0.00058 0.00540 -0.00663 -0.00016 2.09844 A6 2.07580 0.00179 -0.00069 0.00872 0.00911 2.08491 A7 2.09041 -0.00059 0.00163 -0.00140 0.00287 2.09328 A8 2.07675 -0.00269 0.02356 -0.01082 0.02152 2.09828 A9 2.11601 0.00328 -0.02517 0.01223 -0.02438 2.09163 A10 2.07820 0.00073 0.00270 0.00241 0.00487 2.08307 A11 2.13582 0.00075 -0.01943 0.00059 -0.02395 2.11187 A12 2.06848 -0.00148 0.01660 -0.00333 0.01857 2.08705 A13 2.10842 -0.00059 -0.00488 -0.00234 -0.00846 2.09996 A14 2.08136 0.00080 -0.00071 0.00518 0.00508 2.08645 A15 2.09335 -0.00020 0.00561 -0.00283 0.00340 2.09674 A16 2.09049 0.00125 0.00235 0.00320 0.00621 2.09669 A17 2.08852 0.00015 -0.00641 0.00163 -0.00512 2.08340 A18 2.10418 -0.00140 0.00408 -0.00483 -0.00109 2.10309 A19 1.93554 0.00157 0.01484 0.01514 0.03301 1.96856 A20 2.01562 -0.00399 -0.04171 -0.02941 -0.08912 1.92650 A21 1.93509 0.00196 0.01980 0.01160 0.03558 1.97067 A22 1.89287 0.00093 0.02663 0.00612 0.03752 1.93039 A23 1.89961 -0.00046 -0.00881 -0.00171 -0.01248 1.88714 A24 1.77662 -0.00003 -0.01181 -0.00238 -0.00594 1.77069 A25 1.92955 -0.00100 0.00024 -0.01782 -0.01723 1.91232 A26 1.92600 0.00075 -0.00598 0.01400 0.00946 1.93547 A27 2.03596 -0.00281 -0.00540 -0.01159 -0.02008 2.01588 A28 1.81735 0.00011 0.00463 0.00669 0.01099 1.82835 A29 1.88563 0.00227 0.01089 0.01069 0.02203 1.90767 A30 1.85537 0.00108 -0.00309 0.00076 -0.00113 1.85424 A31 2.14970 0.00063 -0.04291 0.00245 -0.06353 2.08617 A32 1.80954 0.00104 -0.01779 -0.00109 -0.03043 1.77911 A33 1.84074 -0.00324 -0.00763 -0.02718 -0.03515 1.80559 A34 1.84954 0.00281 0.00509 0.05423 0.06220 1.91174 D1 -0.01107 0.00006 -0.00131 0.00362 0.00203 -0.00904 D2 3.12955 0.00000 -0.00229 0.00197 -0.00033 3.12922 D3 3.13353 0.00008 -0.00199 0.00289 0.00064 3.13417 D4 -0.00904 0.00002 -0.00297 0.00124 -0.00171 -0.01076 D5 0.02278 -0.00003 0.00173 -0.00702 -0.00553 0.01725 D6 -3.12256 -0.00004 0.00379 -0.00808 -0.00423 -3.12679 D7 -3.12179 -0.00005 0.00242 -0.00630 -0.00415 -3.12594 D8 0.01606 -0.00006 0.00448 -0.00737 -0.00286 0.01320 D9 -0.02391 0.00007 0.00066 0.00856 0.00995 -0.01397 D10 3.11210 0.00010 0.00341 0.01115 0.01437 3.12647 D11 3.11864 0.00013 0.00162 0.01020 0.01229 3.13093 D12 -0.02853 0.00016 0.00437 0.01279 0.01671 -0.01182 D13 0.04622 -0.00007 -0.00022 -0.01668 -0.01772 0.02850 D14 -3.05488 -0.00007 0.00327 -0.00677 -0.00554 -3.06043 D15 -3.08967 -0.00008 -0.00326 -0.01926 -0.02227 -3.11194 D16 0.09241 -0.00008 0.00023 -0.00934 -0.01009 0.08232 D17 1.56238 0.00150 0.15504 0.02836 0.18598 1.74836 D18 -2.55880 0.00094 0.17133 0.02629 0.19312 -2.36568 D19 -0.55006 -0.00030 0.14329 0.01247 0.15253 -0.39753 D20 -1.58488 0.00151 0.15796 0.03094 0.19049 -1.39439 D21 0.57714 0.00096 0.17425 0.02887 0.19762 0.77476 D22 2.58588 -0.00028 0.14622 0.01505 0.15703 2.74291 D23 -0.03480 0.00007 0.00075 0.01334 0.01440 -0.02040 D24 3.11848 0.00008 -0.00103 0.01274 0.01176 3.13024 D25 3.06788 0.00011 -0.00338 0.00390 0.00141 3.06929 D26 -0.06202 0.00013 -0.00516 0.00329 -0.00124 -0.06326 D27 1.64067 0.00032 -0.07051 -0.00513 -0.07537 1.56530 D28 -2.64146 0.00030 -0.06822 0.00082 -0.06663 -2.70808 D29 -0.52239 0.00028 -0.08137 0.00465 -0.07534 -0.59773 D30 -1.46066 0.00028 -0.06676 0.00460 -0.06286 -1.52351 D31 0.54041 0.00026 -0.06447 0.01056 -0.05411 0.48630 D32 2.65947 0.00024 -0.07761 0.01439 -0.06283 2.59665 D33 0.00016 0.00001 -0.00142 -0.00140 -0.00261 -0.00245 D34 -3.13766 0.00002 -0.00347 -0.00035 -0.00391 -3.14157 D35 3.12998 0.00001 0.00032 -0.00074 0.00006 3.13004 D36 -0.00783 0.00001 -0.00173 0.00032 -0.00124 -0.00907 D37 -0.78269 -0.00088 -0.27326 -0.04921 -0.31636 -1.09905 D38 1.40152 -0.00100 -0.26211 -0.04587 -0.30966 1.09186 D39 -2.88024 -0.00118 -0.26711 -0.04654 -0.31206 3.09089 D40 0.30072 -0.00065 -0.00048 -0.01795 -0.01953 0.28119 D41 2.24104 0.00166 -0.00482 0.03132 0.02462 2.26565 D42 -1.88465 0.00090 -0.00594 0.00578 0.00038 -1.88427 D43 0.05567 0.00321 -0.01028 0.05506 0.04453 0.10020 D44 2.45658 -0.00072 -0.01458 -0.00691 -0.02162 2.43496 D45 -1.88629 0.00159 -0.01891 0.04236 0.02253 -1.86377 D46 0.33305 0.00227 0.17496 0.04710 0.21528 0.54833 D47 -1.60080 0.00439 0.18861 0.05751 0.24489 -1.35591 Item Value Threshold Converged? Maximum Force 0.012505 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 0.368702 0.001800 NO RMS Displacement 0.083183 0.001200 NO Predicted change in Energy=-3.138181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.760594 -0.054584 0.665147 2 6 0 -4.713747 -0.926563 0.386556 3 6 0 -3.434186 -0.425867 0.081848 4 6 0 -3.215765 0.958680 0.042046 5 6 0 -4.280403 1.836502 0.343838 6 6 0 -5.539214 1.332967 0.653512 7 1 0 -2.104327 -1.488660 -1.287426 8 1 0 -6.753740 -0.436531 0.894638 9 1 0 -4.877213 -2.004320 0.405541 10 6 0 -2.303905 -1.366776 -0.198778 11 6 0 -1.901865 1.515067 -0.376770 12 1 0 -4.111402 2.912698 0.324265 13 1 0 -6.361962 2.006964 0.886576 14 1 0 -1.897722 1.672372 -1.479944 15 8 0 -1.129435 -0.945851 0.480740 16 1 0 -2.462639 -2.378166 0.239728 17 1 0 -1.744101 2.530555 0.055471 18 8 0 0.321431 0.400850 -1.173185 19 16 0 -0.440255 0.524593 0.097916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390629 0.000000 3 C 2.426987 1.407416 0.000000 4 C 2.809114 2.432444 1.402235 0.000000 5 C 2.422894 2.797167 2.429617 1.412482 0.000000 6 C 1.405148 2.420359 2.802042 2.431543 1.390702 7 H 4.386047 3.150753 2.184712 2.998710 4.295700 8 H 1.088525 2.158668 3.417627 3.897537 3.404035 9 H 2.156207 1.090248 2.163011 3.416418 3.887404 10 C 3.796962 2.518679 1.497197 2.509429 3.802890 11 C 4.294088 3.801435 2.515067 1.487046 2.506001 12 H 3.411862 3.886724 3.415172 2.167948 1.089560 13 H 2.158855 3.401796 3.890774 3.422088 2.157894 14 H 4.744005 4.262427 3.033566 2.136129 3.005045 15 O 4.719746 3.585601 2.396117 2.858752 4.205810 16 H 4.056664 2.682572 2.186390 3.426488 4.591136 17 H 4.815275 4.569473 3.405513 2.153315 2.645316 18 O 6.370080 5.435792 4.045149 3.781496 5.053646 19 S 5.381747 4.522378 3.141219 2.809805 4.065504 6 7 8 9 10 6 C 0.000000 7 H 4.850492 0.000000 8 H 2.159707 5.242654 0.000000 9 H 3.411337 3.289519 2.493699 0.000000 10 C 4.299097 1.113482 4.675676 2.719113 0.000000 11 C 3.784832 3.145260 5.381998 4.674483 2.915191 12 H 2.154670 5.098809 4.304022 4.976961 4.674882 13 H 1.088809 5.922257 2.474717 4.304216 5.387759 14 H 4.234064 3.173622 5.802329 5.094162 3.323071 15 O 4.966791 2.090805 5.662466 3.895105 1.420669 16 H 4.838288 1.803277 4.755249 2.448963 1.113729 17 H 4.024271 4.252908 5.882540 5.523046 3.945531 18 O 6.209092 3.076947 7.418567 5.941642 3.311549 19 S 5.192450 2.956602 6.435729 5.116310 2.671796 11 12 13 14 15 11 C 0.000000 12 H 2.706820 0.000000 13 H 4.661595 2.490294 0.000000 14 H 1.114341 3.113512 5.063774 0.000000 15 O 2.718104 4.879038 6.021890 3.360006 0.000000 16 H 3.981432 5.542455 5.903600 4.436582 1.971559 17 H 1.114871 2.412965 4.721178 1.765666 3.555850 18 O 2.611283 5.310531 7.175650 2.575948 2.579551 19 S 1.828297 4.385384 6.155162 2.435416 1.668451 16 17 18 19 16 H 0.000000 17 H 4.964452 0.000000 18 O 4.179749 3.211177 0.000000 19 S 3.540643 2.392843 1.487002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177107 0.476016 0.010515 2 6 0 2.058502 1.291397 -0.122628 3 6 0 0.769650 0.727648 -0.165828 4 6 0 0.611582 -0.663652 -0.091250 5 6 0 1.752048 -1.482807 0.061813 6 6 0 3.021246 -0.916662 0.113454 7 1 0 -0.828743 1.656528 -1.329997 8 1 0 4.176532 0.906490 0.037516 9 1 0 2.172977 2.373443 -0.191292 10 6 0 -0.434518 1.608685 -0.289737 11 6 0 -0.728635 -1.291160 -0.237395 12 1 0 1.631954 -2.563528 0.130807 13 1 0 3.902363 -1.545343 0.231347 14 1 0 -0.920431 -1.515717 -1.311892 15 8 0 -1.449776 1.188478 0.610805 16 1 0 -0.247498 2.650029 0.058139 17 1 0 -0.760626 -2.283280 0.270160 18 8 0 -3.106566 -0.307820 -0.681567 19 16 0 -2.127355 -0.326293 0.437352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4293255 0.6838627 0.5642101 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8945988104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000721 -0.001959 -0.000236 Ang= -0.24 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) = -0.779588596087E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9977 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 -0.000897923 0.002783932 0.000279279 2 6 0.003279131 -0.000798850 0.000202350 3 6 -0.004498148 0.000335622 -0.001153439 4 6 -0.000317182 0.002224882 -0.001155600 5 6 0.003563245 -0.000627148 -0.000389902 6 6 -0.000804710 -0.002499795 0.000273867 7 1 0.000191274 0.001865717 0.002558077 8 1 0.000275448 -0.000606499 0.000038578 9 1 -0.000354150 0.000439893 0.000094223 10 6 -0.003374338 -0.009376293 -0.003262352 11 6 -0.002658028 0.006999273 0.002361558 12 1 -0.000438886 -0.000617691 0.000075210 13 1 0.000285651 0.000641671 -0.000220721 14 1 0.000282833 -0.000924821 0.000460342 15 8 0.004504171 0.000745312 0.002962249 16 1 -0.001372128 0.000003071 -0.001069929 17 1 -0.000192297 -0.002078858 -0.001881892 18 8 -0.009435601 0.001523061 0.014729449 19 16 0.011961639 -0.000032480 -0.014901347 ------------------------------------------------------------------- Cartesian Forces: Max 0.014901347 RMS 0.004118862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017550781 RMS 0.002139497 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 DE= -2.51D-03 DEPred=-3.14D-03 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 2.6595D+00 2.4277D+00 Trust test= 8.01D-01 RLast= 8.09D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.01767 0.01889 0.01941 0.02022 Eigenvalues --- 0.02036 0.02125 0.02157 0.02204 0.02292 Eigenvalues --- 0.03593 0.04372 0.04782 0.05352 0.07240 Eigenvalues --- 0.07656 0.09023 0.11019 0.12009 0.12143 Eigenvalues --- 0.12521 0.14509 0.15634 0.15907 0.15999 Eigenvalues --- 0.16193 0.17807 0.21321 0.21740 0.22050 Eigenvalues --- 0.22895 0.24837 0.28581 0.33467 0.33664 Eigenvalues --- 0.33687 0.33816 0.35776 0.37214 0.37674 Eigenvalues --- 0.37903 0.39051 0.40078 0.41119 0.43646 Eigenvalues --- 0.47995 0.48467 0.49393 0.56518 0.67658 Eigenvalues --- 1.44330 RFO step: Lambda=-6.69355682D-04 EMin= 4.50580033D-03 Quartic linear search produced a step of -0.01357. Iteration 1 RMS(Cart)= 0.00881198 RMS(Int)= 0.00007074 Iteration 2 RMS(Cart)= 0.00006045 RMS(Int)= 0.00005396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62791 0.00093 0.00008 0.00085 0.00092 2.62883 R2 2.65535 -0.00155 -0.00003 -0.00392 -0.00397 2.65137 R3 2.05701 -0.00003 0.00003 -0.00083 -0.00080 2.05621 R4 2.65963 -0.00204 0.00005 -0.00316 -0.00310 2.65653 R5 2.06027 -0.00038 0.00007 -0.00200 -0.00193 2.05834 R6 2.64984 0.00289 -0.00011 0.00611 0.00603 2.65587 R7 2.82929 0.00275 0.00017 0.00282 0.00303 2.83232 R8 2.66920 -0.00299 0.00013 -0.00646 -0.00632 2.66288 R9 2.81011 -0.00061 0.00009 -0.00390 -0.00383 2.80628 R10 2.62805 0.00057 0.00010 -0.00004 0.00004 2.62809 R11 2.05897 -0.00068 0.00008 -0.00288 -0.00280 2.05617 R12 2.05755 0.00013 0.00005 -0.00068 -0.00064 2.05692 R13 2.10418 -0.00267 -0.00001 -0.00520 -0.00520 2.09897 R14 2.68468 0.00693 0.00005 0.00868 0.00878 2.69346 R15 2.10464 -0.00023 -0.00005 0.00006 0.00002 2.10466 R16 2.10580 -0.00059 0.00001 -0.00057 -0.00056 2.10524 R17 2.10680 -0.00265 -0.00011 -0.00430 -0.00442 2.10239 R18 3.45498 0.00236 -0.00034 0.00584 0.00545 3.46043 R19 3.15292 0.00362 0.00017 0.00941 0.00958 3.16250 R20 2.81003 -0.01755 -0.00019 -0.01011 -0.01030 2.79973 A1 2.09316 -0.00016 -0.00005 -0.00001 -0.00007 2.09308 A2 2.10487 -0.00059 -0.00001 -0.00314 -0.00314 2.10173 A3 2.08516 0.00075 0.00006 0.00315 0.00321 2.08837 A4 2.09983 -0.00008 0.00012 -0.00028 -0.00013 2.09971 A5 2.09844 -0.00040 0.00000 -0.00428 -0.00429 2.09415 A6 2.08491 0.00048 -0.00012 0.00456 0.00442 2.08933 A7 2.09328 0.00003 -0.00004 -0.00090 -0.00101 2.09226 A8 2.09828 -0.00072 -0.00029 -0.00653 -0.00698 2.09129 A9 2.09163 0.00069 0.00033 0.00742 0.00786 2.09949 A10 2.08307 -0.00043 -0.00007 0.00024 0.00017 2.08324 A11 2.11187 0.00207 0.00032 0.00458 0.00497 2.11685 A12 2.08705 -0.00163 -0.00025 -0.00458 -0.00491 2.08214 A13 2.09996 0.00036 0.00011 -0.00015 -0.00003 2.09993 A14 2.08645 0.00017 -0.00007 0.00358 0.00351 2.08996 A15 2.09674 -0.00053 -0.00005 -0.00342 -0.00347 2.09327 A16 2.09669 0.00028 -0.00008 0.00137 0.00127 2.09797 A17 2.08340 0.00059 0.00007 0.00279 0.00287 2.08627 A18 2.10309 -0.00087 0.00001 -0.00416 -0.00414 2.09895 A19 1.96856 -0.00044 -0.00045 -0.00024 -0.00085 1.96771 A20 1.92650 -0.00211 0.00121 -0.01319 -0.01182 1.91468 A21 1.97067 0.00036 -0.00048 0.00885 0.00834 1.97902 A22 1.93039 -0.00022 -0.00051 -0.00925 -0.00991 1.92049 A23 1.88714 0.00033 0.00017 0.00275 0.00296 1.89009 A24 1.77069 0.00238 0.00008 0.01216 0.01218 1.78287 A25 1.91232 -0.00004 0.00023 -0.00877 -0.00856 1.90376 A26 1.93547 0.00103 -0.00013 0.00700 0.00687 1.94234 A27 2.01588 -0.00096 0.00027 -0.00548 -0.00520 2.01068 A28 1.82835 -0.00015 -0.00015 -0.00012 -0.00026 1.82809 A29 1.90767 -0.00014 -0.00030 0.00165 0.00130 1.90896 A30 1.85424 0.00034 0.00002 0.00667 0.00667 1.86091 A31 2.08617 0.00017 0.00086 0.00493 0.00603 2.09220 A32 1.77911 0.00098 0.00041 0.00070 0.00120 1.78031 A33 1.80559 -0.00069 0.00048 -0.00722 -0.00673 1.79886 A34 1.91174 -0.00004 -0.00084 0.00079 -0.00007 1.91167 D1 -0.00904 -0.00003 -0.00003 -0.00093 -0.00095 -0.00999 D2 3.12922 0.00001 0.00000 -0.00103 -0.00100 3.12822 D3 3.13417 -0.00001 -0.00001 0.00014 0.00013 3.13430 D4 -0.01076 0.00003 0.00002 0.00004 0.00007 -0.01068 D5 0.01725 -0.00010 0.00007 -0.00481 -0.00475 0.01251 D6 -3.12679 -0.00007 0.00006 -0.00326 -0.00321 -3.13000 D7 -3.12594 -0.00012 0.00006 -0.00588 -0.00582 -3.13176 D8 0.01320 -0.00008 0.00004 -0.00432 -0.00428 0.00892 D9 -0.01397 0.00019 -0.00013 0.00914 0.00898 -0.00499 D10 3.12647 -0.00009 -0.00019 -0.00759 -0.00772 3.11875 D11 3.13093 0.00016 -0.00017 0.00925 0.00905 3.13998 D12 -0.01182 -0.00012 -0.00023 -0.00748 -0.00765 -0.01946 D13 0.02850 -0.00022 0.00024 -0.01142 -0.01118 0.01732 D14 -3.06043 -0.00030 0.00008 -0.01656 -0.01649 -3.07692 D15 -3.11194 0.00006 0.00030 0.00525 0.00561 -3.10633 D16 0.08232 -0.00001 0.00014 0.00011 0.00029 0.08261 D17 1.74836 0.00134 -0.00252 0.03557 0.03301 1.78136 D18 -2.36568 -0.00088 -0.00262 0.01322 0.01068 -2.35500 D19 -0.39753 0.00096 -0.00207 0.02523 0.02319 -0.37434 D20 -1.39439 0.00105 -0.00259 0.01885 0.01623 -1.37815 D21 0.77476 -0.00117 -0.00268 -0.00350 -0.00609 0.76867 D22 2.74291 0.00068 -0.00213 0.00851 0.00642 2.74933 D23 -0.02040 0.00009 -0.00020 0.00570 0.00552 -0.01488 D24 3.13024 0.00004 -0.00016 0.00397 0.00381 3.13405 D25 3.06929 0.00028 -0.00002 0.01104 0.01102 3.08031 D26 -0.06326 0.00023 0.00002 0.00931 0.00932 -0.05394 D27 1.56530 -0.00078 0.00102 -0.00750 -0.00645 1.55884 D28 -2.70808 -0.00039 0.00090 -0.00880 -0.00792 -2.71600 D29 -0.59773 0.00016 0.00102 0.00154 0.00253 -0.59520 D30 -1.52351 -0.00089 0.00085 -0.01280 -0.01192 -1.53543 D31 0.48630 -0.00051 0.00073 -0.01410 -0.01338 0.47292 D32 2.59665 0.00005 0.00085 -0.00376 -0.00294 2.59371 D33 -0.00245 0.00008 0.00004 0.00244 0.00246 0.00000 D34 -3.14157 0.00005 0.00005 0.00085 0.00090 -3.14067 D35 3.13004 0.00013 0.00000 0.00421 0.00420 3.13424 D36 -0.00907 0.00010 0.00002 0.00263 0.00264 -0.00643 D37 -1.09905 0.00162 0.00429 0.00038 0.00454 -1.09451 D38 1.09186 -0.00064 0.00420 -0.01623 -0.01191 1.07995 D39 3.09089 0.00085 0.00423 -0.01059 -0.00637 3.08451 D40 0.28119 -0.00082 0.00027 -0.00450 -0.00423 0.27697 D41 2.26565 -0.00074 -0.00033 -0.00582 -0.00614 2.25952 D42 -1.88427 0.00007 -0.00001 0.00995 0.00995 -1.87432 D43 0.10020 0.00014 -0.00060 0.00863 0.00803 0.10823 D44 2.43496 0.00013 0.00029 0.00600 0.00629 2.44125 D45 -1.86377 0.00021 -0.00031 0.00468 0.00438 -1.85939 D46 0.54833 0.00030 -0.00292 0.00856 0.00573 0.55406 D47 -1.35591 0.00065 -0.00332 0.01604 0.01273 -1.34318 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.028467 0.001800 NO RMS Displacement 0.008825 0.001200 NO Predicted change in Energy=-3.347149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.755482 -0.053333 0.669735 2 6 0 -4.710272 -0.926674 0.386860 3 6 0 -3.434609 -0.427551 0.070996 4 6 0 -3.215003 0.960139 0.034783 5 6 0 -4.276684 1.835802 0.337626 6 6 0 -5.534298 1.332055 0.651886 7 1 0 -2.094393 -1.488597 -1.287394 8 1 0 -6.745294 -0.437463 0.907814 9 1 0 -4.877784 -2.002632 0.412668 10 6 0 -2.309029 -1.378497 -0.203176 11 6 0 -1.902952 1.522884 -0.374017 12 1 0 -4.111776 2.911140 0.318378 13 1 0 -6.353951 2.009314 0.884826 14 1 0 -1.899605 1.674171 -1.477738 15 8 0 -1.137642 -0.947859 0.485248 16 1 0 -2.473174 -2.393230 0.225524 17 1 0 -1.749138 2.539252 0.051507 18 8 0 0.313442 0.407837 -1.160928 19 16 0 -0.443403 0.527175 0.107119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391117 0.000000 3 C 2.425897 1.405778 0.000000 4 C 2.807904 2.433076 1.405427 0.000000 5 C 2.421976 2.796730 2.429599 1.409137 0.000000 6 C 1.403047 2.418907 2.800417 2.428635 1.390724 7 H 4.392483 3.156217 2.183396 3.000038 4.295895 8 H 1.088101 2.156857 3.414820 3.895950 3.403951 9 H 2.153184 1.089225 2.163417 3.418428 3.885939 10 C 3.794215 2.513614 1.498799 2.519252 3.807341 11 C 4.291371 3.802673 2.519565 1.485017 2.497790 12 H 3.407833 3.884805 3.415643 2.165879 1.088080 13 H 2.158458 3.401422 3.888854 3.417066 2.155127 14 H 4.739588 4.259222 3.028539 2.127870 2.995359 15 O 4.707299 3.574048 2.391315 2.856363 4.198113 16 H 4.055365 2.679818 2.193656 3.439735 4.598905 17 H 4.811912 4.570932 3.412201 2.154677 2.639166 18 O 6.355772 5.423493 4.032790 3.766256 5.035276 19 S 5.373240 4.516427 3.140083 2.806146 4.057053 6 7 8 9 10 6 C 0.000000 7 H 4.852816 0.000000 8 H 2.159445 5.249256 0.000000 9 H 3.407105 3.301773 2.486466 0.000000 10 C 4.298904 1.110729 4.669078 2.714279 0.000000 11 C 3.778301 3.152765 5.379063 4.679505 2.934637 12 H 2.151350 5.099610 4.300697 4.974014 4.682190 13 H 1.088473 5.924336 2.477982 4.300896 5.387244 14 H 4.226504 3.174472 5.799186 5.095298 3.333304 15 O 4.955437 2.085673 5.646665 3.886705 1.425316 16 H 4.840455 1.802985 4.747794 2.443305 1.113737 17 H 4.018111 4.258571 5.878407 5.526986 3.965740 18 O 6.191650 3.067592 7.404051 5.935941 3.314458 19 S 5.182838 2.955295 6.425377 5.114393 2.684851 11 12 13 14 15 11 C 0.000000 12 H 2.699179 0.000000 13 H 4.651096 2.482238 0.000000 14 H 1.114046 3.106417 5.053240 0.000000 15 O 2.725548 4.874956 6.009527 3.362878 0.000000 16 H 4.002568 5.552475 5.905717 4.446777 1.984993 17 H 1.112534 2.406570 4.709518 1.763405 3.566792 18 O 2.602876 5.295038 7.155695 2.569347 2.579429 19 S 1.831178 4.380055 6.142975 2.438830 1.673522 16 17 18 19 16 H 0.000000 17 H 4.988375 0.000000 18 O 4.187296 3.204242 0.000000 19 S 3.558476 2.399269 1.481553 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171918 0.472174 0.019491 2 6 0 2.055113 1.289860 -0.119582 3 6 0 0.767579 0.728423 -0.176646 4 6 0 0.607638 -0.665707 -0.098916 5 6 0 1.744248 -1.483925 0.056977 6 6 0 3.013541 -0.918601 0.115423 7 1 0 -0.836366 1.657865 -1.330215 8 1 0 4.169853 0.904237 0.057053 9 1 0 2.176011 2.370577 -0.181591 10 6 0 -0.430232 1.621256 -0.297048 11 6 0 -0.729116 -1.297513 -0.237434 12 1 0 1.627033 -2.563537 0.124936 13 1 0 3.890945 -1.551561 0.234994 14 1 0 -0.919120 -1.515484 -1.313298 15 8 0 -1.442211 1.192673 0.610553 16 1 0 -0.239255 2.665216 0.040718 17 1 0 -0.760090 -2.290937 0.262449 18 8 0 -3.096999 -0.310024 -0.676704 19 16 0 -2.124966 -0.325836 0.441285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4163346 0.6868754 0.5656806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9859858987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 0.000005 0.000405 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784301403592E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9977 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 -0.001480425 0.002288315 0.000332925 2 6 0.002729815 -0.000472711 -0.000143886 3 6 -0.003512862 0.000284313 -0.000133638 4 6 0.000217642 -0.000977198 -0.000627808 5 6 0.002263298 -0.000071340 -0.000055332 6 6 -0.001923337 -0.001825215 0.000597102 7 1 -0.000110537 0.001134056 0.001215274 8 1 -0.000089445 -0.000461183 0.000091599 9 1 -0.000093554 -0.000183137 -0.000036101 10 6 -0.000750037 -0.004369703 -0.002370663 11 6 -0.001652493 0.004791285 0.001431666 12 1 -0.000080672 0.000251232 -0.000001414 13 1 -0.000146917 0.000595057 -0.000076525 14 1 0.001092516 -0.000687954 0.000029869 15 8 0.003581604 0.000389981 0.002416006 16 1 -0.000752716 0.001348068 -0.000651067 17 1 0.000004708 -0.001632083 -0.001256884 18 8 -0.006553670 0.000865414 0.011288379 19 16 0.007257081 -0.001267197 -0.012049502 ------------------------------------------------------------------- Cartesian Forces: Max 0.012049502 RMS 0.002950544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013079239 RMS 0.001482332 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 DE= -4.71D-04 DEPred=-3.35D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 4.0829D+00 2.2812D-01 Trust test= 1.41D+00 RLast= 7.60D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.01767 0.01851 0.01933 0.02019 Eigenvalues --- 0.02032 0.02124 0.02155 0.02201 0.02290 Eigenvalues --- 0.03561 0.04343 0.04781 0.05327 0.06868 Eigenvalues --- 0.07334 0.09094 0.11476 0.11911 0.12255 Eigenvalues --- 0.13106 0.14178 0.15472 0.15908 0.16000 Eigenvalues --- 0.16168 0.17830 0.21649 0.21985 0.22525 Eigenvalues --- 0.23200 0.24787 0.28550 0.33490 0.33663 Eigenvalues --- 0.33684 0.33830 0.34557 0.36822 0.37566 Eigenvalues --- 0.38066 0.38959 0.40290 0.41927 0.43788 Eigenvalues --- 0.44396 0.48450 0.50012 0.54291 0.68406 Eigenvalues --- 1.03193 RFO step: Lambda=-3.41078534D-04 EMin= 4.25412225D-03 Quartic linear search produced a step of 0.69566. Iteration 1 RMS(Cart)= 0.01561911 RMS(Int)= 0.00025040 Iteration 2 RMS(Cart)= 0.00025292 RMS(Int)= 0.00005006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00200 0.00064 0.00503 0.00567 2.63450 R2 2.65137 -0.00078 -0.00276 -0.00173 -0.00450 2.64687 R3 2.05621 0.00026 -0.00056 0.00094 0.00038 2.05660 R4 2.65653 -0.00097 -0.00215 -0.00303 -0.00518 2.65135 R5 2.05834 0.00019 -0.00135 0.00121 -0.00014 2.05820 R6 2.65587 0.00035 0.00420 -0.00121 0.00304 2.65891 R7 2.83232 0.00183 0.00211 0.00476 0.00686 2.83918 R8 2.66288 -0.00023 -0.00440 0.00032 -0.00408 2.65880 R9 2.80628 0.00093 -0.00267 0.00205 -0.00057 2.80571 R10 2.62809 0.00207 0.00003 0.00524 0.00527 2.63336 R11 2.05617 0.00024 -0.00195 0.00172 -0.00022 2.05595 R12 2.05692 0.00046 -0.00044 0.00147 0.00103 2.05794 R13 2.09897 -0.00132 -0.00362 -0.00176 -0.00538 2.09360 R14 2.69346 0.00385 0.00611 0.00731 0.01338 2.70684 R15 2.10466 -0.00137 0.00001 -0.00507 -0.00506 2.09960 R16 2.10524 -0.00012 -0.00039 0.00120 0.00081 2.10605 R17 2.10239 -0.00197 -0.00307 -0.00422 -0.00729 2.09509 R18 3.46043 0.00131 0.00379 0.00322 0.00701 3.46744 R19 3.16250 0.00055 0.00667 -0.00016 0.00646 3.16896 R20 2.79973 -0.01308 -0.00716 -0.00795 -0.01512 2.78461 A1 2.09308 -0.00037 -0.00005 -0.00101 -0.00107 2.09202 A2 2.10173 -0.00022 -0.00218 -0.00125 -0.00343 2.09829 A3 2.08837 0.00059 0.00223 0.00226 0.00449 2.09286 A4 2.09971 0.00031 -0.00009 0.00064 0.00056 2.10026 A5 2.09415 -0.00021 -0.00299 -0.00036 -0.00335 2.09080 A6 2.08933 -0.00010 0.00307 -0.00028 0.00279 2.09212 A7 2.09226 0.00037 -0.00070 0.00186 0.00110 2.09337 A8 2.09129 0.00010 -0.00486 0.00431 -0.00061 2.09068 A9 2.09949 -0.00047 0.00546 -0.00629 -0.00095 2.09854 A10 2.08324 -0.00040 0.00012 -0.00152 -0.00142 2.08183 A11 2.11685 0.00084 0.00346 -0.00203 0.00142 2.11826 A12 2.08214 -0.00043 -0.00341 0.00376 0.00033 2.08247 A13 2.09993 0.00041 -0.00002 0.00130 0.00128 2.10121 A14 2.08996 -0.00009 0.00244 -0.00110 0.00134 2.09129 A15 2.09327 -0.00033 -0.00241 -0.00021 -0.00263 2.09065 A16 2.09797 -0.00032 0.00089 -0.00128 -0.00040 2.09757 A17 2.08627 0.00056 0.00199 0.00217 0.00416 2.09043 A18 2.09895 -0.00024 -0.00288 -0.00089 -0.00377 2.09518 A19 1.96771 -0.00046 -0.00059 -0.00203 -0.00282 1.96489 A20 1.91468 0.00012 -0.00822 -0.00307 -0.01146 1.90322 A21 1.97902 -0.00066 0.00580 -0.00235 0.00355 1.98256 A22 1.92049 -0.00011 -0.00689 -0.00062 -0.00764 1.91285 A23 1.89009 0.00058 0.00206 0.00566 0.00773 1.89783 A24 1.78287 0.00064 0.00847 0.00292 0.01146 1.79432 A25 1.90376 0.00054 -0.00595 0.00358 -0.00250 1.90126 A26 1.94234 0.00070 0.00478 0.00558 0.01040 1.95274 A27 2.01068 -0.00030 -0.00362 -0.00210 -0.00580 2.00488 A28 1.82809 -0.00005 -0.00018 0.00494 0.00478 1.83286 A29 1.90896 -0.00090 0.00090 -0.01176 -0.01093 1.89803 A30 1.86091 0.00000 0.00464 0.00009 0.00472 1.86563 A31 2.09220 -0.00098 0.00420 -0.01824 -0.01415 2.07805 A32 1.78031 0.00078 0.00084 0.00216 0.00286 1.78317 A33 1.79886 0.00016 -0.00468 0.00120 -0.00346 1.79540 A34 1.91167 -0.00007 -0.00005 0.00464 0.00464 1.91631 D1 -0.00999 -0.00001 -0.00066 -0.00227 -0.00291 -0.01290 D2 3.12822 0.00001 -0.00070 -0.00059 -0.00127 3.12695 D3 3.13430 0.00001 0.00009 -0.00022 -0.00014 3.13416 D4 -0.01068 0.00003 0.00005 0.00146 0.00151 -0.00918 D5 0.01251 -0.00001 -0.00330 -0.00009 -0.00340 0.00911 D6 -3.13000 -0.00006 -0.00223 -0.00206 -0.00431 -3.13431 D7 -3.13176 -0.00003 -0.00405 -0.00213 -0.00618 -3.13793 D8 0.00892 -0.00008 -0.00298 -0.00410 -0.00709 0.00183 D9 -0.00499 0.00002 0.00625 0.00267 0.00891 0.00392 D10 3.11875 -0.00004 -0.00537 -0.00500 -0.01031 3.10844 D11 3.13998 0.00000 0.00630 0.00100 0.00727 -3.13593 D12 -0.01946 -0.00006 -0.00532 -0.00666 -0.01194 -0.03140 D13 0.01732 -0.00001 -0.00777 -0.00077 -0.00856 0.00876 D14 -3.07692 0.00003 -0.01147 -0.00602 -0.01750 -3.09442 D15 -3.10633 0.00004 0.00390 0.00682 0.01074 -3.09559 D16 0.08261 0.00008 0.00021 0.00157 0.00180 0.08441 D17 1.78136 0.00046 0.02296 0.03255 0.05549 1.83685 D18 -2.35500 0.00009 0.00743 0.02807 0.03555 -2.31945 D19 -0.37434 0.00057 0.01613 0.02839 0.04450 -0.32984 D20 -1.37815 0.00041 0.01129 0.02494 0.03623 -1.34192 D21 0.76867 0.00004 -0.00424 0.02046 0.01630 0.78497 D22 2.74933 0.00052 0.00446 0.02078 0.02525 2.77458 D23 -0.01488 -0.00001 0.00384 -0.00155 0.00231 -0.01257 D24 3.13405 0.00003 0.00265 0.00059 0.00325 3.13730 D25 3.08031 -0.00002 0.00767 0.00344 0.01110 3.09141 D26 -0.05394 0.00002 0.00648 0.00558 0.01204 -0.04191 D27 1.55884 -0.00091 -0.00449 -0.02123 -0.02572 1.53312 D28 -2.71600 -0.00025 -0.00551 -0.00997 -0.01550 -2.73150 D29 -0.59520 0.00007 0.00176 -0.00700 -0.00530 -0.60051 D30 -1.53543 -0.00086 -0.00829 -0.02633 -0.03462 -1.57005 D31 0.47292 -0.00021 -0.00931 -0.01507 -0.02440 0.44852 D32 2.59371 0.00011 -0.00204 -0.01211 -0.01420 2.57951 D33 0.00000 0.00002 0.00171 0.00199 0.00368 0.00368 D34 -3.14067 0.00006 0.00063 0.00398 0.00459 -3.13608 D35 3.13424 -0.00002 0.00292 -0.00016 0.00276 3.13700 D36 -0.00643 0.00003 0.00184 0.00183 0.00367 -0.00276 D37 -1.09451 0.00011 0.00316 -0.02946 -0.02633 -1.12084 D38 1.07995 -0.00047 -0.00829 -0.03458 -0.04270 1.03725 D39 3.08451 0.00048 -0.00443 -0.02691 -0.03128 3.05323 D40 0.27697 -0.00065 -0.00294 -0.00483 -0.00779 0.26918 D41 2.25952 -0.00040 -0.00427 0.00132 -0.00294 2.25657 D42 -1.87432 -0.00044 0.00692 0.00129 0.00813 -1.86619 D43 0.10823 -0.00019 0.00559 0.00744 0.01298 0.12121 D44 2.44125 0.00005 0.00438 0.00105 0.00539 2.44664 D45 -1.85939 0.00030 0.00305 0.00720 0.01024 -1.84915 D46 0.55406 0.00002 0.00399 0.01892 0.02291 0.57697 D47 -1.34318 -0.00048 0.00886 0.01501 0.02387 -1.31930 Item Value Threshold Converged? Maximum Force 0.013079 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.066767 0.001800 NO RMS Displacement 0.015654 0.001200 NO Predicted change in Energy=-2.672408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754686 -0.052543 0.679029 2 6 0 -4.708097 -0.926324 0.387962 3 6 0 -3.439135 -0.427059 0.057846 4 6 0 -3.217947 0.962075 0.024293 5 6 0 -4.276736 1.835143 0.334626 6 6 0 -5.535052 1.330621 0.657071 7 1 0 -2.067066 -1.458320 -1.290072 8 1 0 -6.740042 -0.441695 0.928110 9 1 0 -4.876641 -2.001915 0.418753 10 6 0 -2.309185 -1.379840 -0.211821 11 6 0 -1.904859 1.526062 -0.378321 12 1 0 -4.114435 2.910758 0.315331 13 1 0 -6.351916 2.011658 0.891335 14 1 0 -1.890060 1.653284 -1.485410 15 8 0 -1.150421 -0.947160 0.510547 16 1 0 -2.482973 -2.400935 0.190192 17 1 0 -1.750120 2.545124 0.030003 18 8 0 0.308064 0.399564 -1.137617 19 16 0 -0.449737 0.525434 0.119861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394117 0.000000 3 C 2.426502 1.403035 0.000000 4 C 2.809480 2.432869 1.407033 0.000000 5 C 2.422047 2.795464 2.428115 1.406979 0.000000 6 C 1.400666 2.418693 2.800247 2.430064 1.393512 7 H 4.410455 3.173935 2.182420 2.985028 4.285929 8 H 1.088304 2.157644 3.413732 3.897770 3.406478 9 H 2.153777 1.089152 2.162603 3.419372 3.884582 10 C 3.798264 2.513999 1.502430 2.523126 3.808671 11 C 4.293152 3.802569 2.521691 1.484715 2.495922 12 H 3.406443 3.883414 3.415165 2.164661 1.087962 13 H 2.159325 3.404008 3.889260 3.416892 2.155796 14 H 4.746575 4.255024 3.018128 2.126089 3.006963 15 O 4.693398 3.559848 2.390325 2.855921 4.188795 16 H 4.056848 2.676709 2.197259 3.446382 4.602478 17 H 4.817226 4.574791 3.418687 2.158841 2.642093 18 O 6.345199 5.408072 4.019196 3.754891 5.024816 19 S 5.365558 4.507007 3.138087 2.804064 4.050602 6 7 8 9 10 6 C 0.000000 7 H 4.857622 0.000000 8 H 2.160224 5.271676 0.000000 9 H 3.405304 3.333061 2.483142 0.000000 10 C 4.302068 1.107884 4.670338 2.715959 0.000000 11 C 3.780019 3.124762 5.381248 4.681179 2.938616 12 H 2.152155 5.085065 4.302122 4.972525 4.684661 13 H 1.089017 5.929522 2.484137 4.302155 5.391001 14 H 4.240319 3.122750 5.808300 5.089792 3.316253 15 O 4.943151 2.084166 5.627941 3.873713 1.432397 16 H 4.843313 1.803520 4.744026 2.437439 1.111059 17 H 4.024170 4.227365 5.884472 5.531892 3.971948 18 O 6.183024 3.019307 7.392614 5.922040 3.297479 19 S 5.176616 2.922147 6.415337 5.106301 2.682840 11 12 13 14 15 11 C 0.000000 12 H 2.698289 0.000000 13 H 4.650178 2.479210 0.000000 14 H 1.114473 3.125980 5.068087 0.000000 15 O 2.734244 4.868985 5.996262 3.360539 0.000000 16 H 4.009829 5.558004 5.910271 4.426724 1.997945 17 H 1.108675 2.409375 4.712007 1.763927 3.575837 18 O 2.596643 5.289201 7.146386 2.554315 2.580172 19 S 1.834890 4.376984 6.135125 2.433818 1.676940 16 17 18 19 16 H 0.000000 17 H 5.002623 0.000000 18 O 4.170822 3.194196 0.000000 19 S 3.564075 2.403792 1.473552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168615 0.473872 0.030501 2 6 0 2.048501 1.290274 -0.119147 3 6 0 0.765743 0.726786 -0.193444 4 6 0 0.605954 -0.668772 -0.112024 5 6 0 1.741378 -1.482844 0.054379 6 6 0 3.012092 -0.914963 0.122721 7 1 0 -0.865030 1.623648 -1.333256 8 1 0 4.163358 0.912443 0.080982 9 1 0 2.170383 2.371038 -0.176983 10 6 0 -0.436287 1.620338 -0.311701 11 6 0 -0.729820 -1.302850 -0.246307 12 1 0 1.627633 -2.562702 0.122417 13 1 0 3.887527 -1.550782 0.246435 14 1 0 -0.930504 -1.498404 -1.324980 15 8 0 -1.431198 1.191955 0.625530 16 1 0 -0.242387 2.669774 -0.002610 17 1 0 -0.764573 -2.299716 0.237648 18 8 0 -3.090118 -0.304703 -0.664930 19 16 0 -2.120808 -0.325898 0.444730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4122356 0.6888362 0.5673671 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0966179807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000298 -0.000121 Ang= 0.04 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) = -0.787574408783E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9977 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 -0.000513924 0.000761882 0.000161724 2 6 0.000511024 0.000122512 -0.000208002 3 6 -0.000864740 -0.001183246 0.000668596 4 6 0.000425450 -0.000837888 0.000071473 5 6 0.000462431 -0.000024110 0.000069094 6 6 -0.000828671 -0.000557914 0.000173052 7 1 -0.000224966 0.000164308 0.000025491 8 1 -0.000014855 -0.000192513 -0.000006401 9 1 0.000010525 -0.000235264 -0.000052282 10 6 0.000572681 0.000321273 -0.000411634 11 6 -0.001322233 0.001373971 -0.000284065 12 1 -0.000032078 0.000305831 0.000051831 13 1 -0.000000605 0.000221093 0.000022855 14 1 0.000878358 0.000019423 0.000069227 15 8 0.000610584 -0.000041917 -0.000184507 16 1 -0.000243303 0.001306227 -0.000115891 17 1 -0.000125919 -0.000695808 -0.000531245 18 8 -0.003065337 -0.000074984 0.005591432 19 16 0.003765580 -0.000752878 -0.005110748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005591432 RMS 0.001296667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006341532 RMS 0.000724825 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 34 35 DE= -3.27D-04 DEPred=-2.67D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 4.0829D+00 4.2094D-01 Trust test= 1.22D+00 RLast= 1.40D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 0 0 0 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.01752 0.01885 0.01930 0.02017 Eigenvalues --- 0.02032 0.02124 0.02154 0.02200 0.02289 Eigenvalues --- 0.03608 0.04151 0.04765 0.05301 0.07011 Eigenvalues --- 0.07634 0.09122 0.11561 0.11866 0.12259 Eigenvalues --- 0.13060 0.13834 0.15488 0.15911 0.15999 Eigenvalues --- 0.16151 0.17852 0.21673 0.22003 0.22816 Eigenvalues --- 0.23935 0.24755 0.28944 0.32733 0.33562 Eigenvalues --- 0.33671 0.33700 0.33843 0.36490 0.37602 Eigenvalues --- 0.38161 0.39338 0.40610 0.41926 0.43130 Eigenvalues --- 0.43923 0.48446 0.49892 0.54875 0.68461 Eigenvalues --- 0.87010 RFO step: Lambda=-8.36287277D-05 EMin= 4.43416337D-03 Quartic linear search produced a step of 0.30092. Iteration 1 RMS(Cart)= 0.00664078 RMS(Int)= 0.00003046 Iteration 2 RMS(Cart)= 0.00003035 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00069 0.00171 0.00052 0.00223 2.63673 R2 2.64687 -0.00019 -0.00135 -0.00031 -0.00167 2.64521 R3 2.05660 0.00008 0.00012 0.00000 0.00011 2.05671 R4 2.65135 -0.00008 -0.00156 -0.00025 -0.00181 2.64954 R5 2.05820 0.00023 -0.00004 0.00036 0.00032 2.05852 R6 2.65891 -0.00020 0.00091 -0.00008 0.00085 2.65975 R7 2.83918 -0.00040 0.00207 -0.00203 0.00003 2.83921 R8 2.65880 0.00043 -0.00123 -0.00029 -0.00152 2.65728 R9 2.80571 0.00070 -0.00017 0.00100 0.00084 2.80654 R10 2.63336 0.00081 0.00159 0.00060 0.00219 2.63554 R11 2.05595 0.00030 -0.00007 0.00032 0.00026 2.05621 R12 2.05794 0.00014 0.00031 0.00004 0.00035 2.05829 R13 2.09360 -0.00009 -0.00162 0.00021 -0.00141 2.09219 R14 2.70684 0.00011 0.00403 0.00009 0.00410 2.71094 R15 2.09960 -0.00120 -0.00152 -0.00258 -0.00410 2.09550 R16 2.10605 -0.00005 0.00024 0.00033 0.00057 2.10662 R17 2.09509 -0.00085 -0.00219 -0.00199 -0.00419 2.09091 R18 3.46744 0.00101 0.00211 0.00178 0.00390 3.47134 R19 3.16896 -0.00068 0.00194 0.00124 0.00318 3.17213 R20 2.78461 -0.00634 -0.00455 -0.00453 -0.00908 2.77553 A1 2.09202 -0.00014 -0.00032 -0.00029 -0.00062 2.09140 A2 2.09829 -0.00011 -0.00103 -0.00119 -0.00222 2.09607 A3 2.09286 0.00025 0.00135 0.00148 0.00283 2.09569 A4 2.10026 0.00015 0.00017 -0.00004 0.00012 2.10039 A5 2.09080 -0.00001 -0.00101 -0.00031 -0.00131 2.08949 A6 2.09212 -0.00014 0.00084 0.00035 0.00119 2.09331 A7 2.09337 0.00021 0.00033 0.00055 0.00088 2.09425 A8 2.09068 0.00059 -0.00018 0.00175 0.00157 2.09225 A9 2.09854 -0.00079 -0.00029 -0.00213 -0.00246 2.09608 A10 2.08183 -0.00024 -0.00043 -0.00061 -0.00104 2.08078 A11 2.11826 0.00021 0.00043 0.00073 0.00114 2.11940 A12 2.08247 0.00003 0.00010 -0.00005 0.00005 2.08252 A13 2.10121 0.00018 0.00039 0.00038 0.00077 2.10198 A14 2.09129 0.00000 0.00040 0.00084 0.00125 2.09254 A15 2.09065 -0.00018 -0.00079 -0.00122 -0.00201 2.08864 A16 2.09757 -0.00015 -0.00012 -0.00001 -0.00013 2.09744 A17 2.09043 0.00025 0.00125 0.00138 0.00263 2.09306 A18 2.09518 -0.00010 -0.00113 -0.00136 -0.00250 2.09269 A19 1.96489 -0.00010 -0.00085 0.00104 0.00016 1.96505 A20 1.90322 0.00072 -0.00345 0.00183 -0.00168 1.90154 A21 1.98256 -0.00088 0.00107 -0.00475 -0.00365 1.97891 A22 1.91285 0.00010 -0.00230 0.00106 -0.00125 1.91160 A23 1.89783 0.00037 0.00233 0.00218 0.00450 1.90233 A24 1.79432 -0.00018 0.00345 -0.00143 0.00203 1.79636 A25 1.90126 0.00067 -0.00075 0.00450 0.00370 1.90496 A26 1.95274 0.00006 0.00313 -0.00226 0.00088 1.95362 A27 2.00488 -0.00009 -0.00174 -0.00071 -0.00247 2.00241 A28 1.83286 -0.00015 0.00144 -0.00169 -0.00025 1.83261 A29 1.89803 -0.00052 -0.00329 -0.00192 -0.00521 1.89282 A30 1.86563 -0.00002 0.00142 0.00188 0.00330 1.86893 A31 2.07805 -0.00004 -0.00426 0.00104 -0.00325 2.07480 A32 1.78317 -0.00032 0.00086 -0.00082 0.00000 1.78317 A33 1.79540 0.00063 -0.00104 0.00473 0.00369 1.79909 A34 1.91631 -0.00042 0.00140 -0.00885 -0.00743 1.90889 D1 -0.01290 0.00003 -0.00088 0.00095 0.00007 -0.01283 D2 3.12695 0.00004 -0.00038 0.00095 0.00057 3.12752 D3 3.13416 0.00001 -0.00004 0.00066 0.00061 3.13477 D4 -0.00918 0.00002 0.00045 0.00066 0.00111 -0.00806 D5 0.00911 0.00002 -0.00102 0.00104 0.00002 0.00913 D6 -3.13431 0.00000 -0.00130 0.00121 -0.00009 -3.13440 D7 -3.13793 0.00003 -0.00186 0.00132 -0.00054 -3.13848 D8 0.00183 0.00002 -0.00213 0.00148 -0.00065 0.00118 D9 0.00392 -0.00007 0.00268 -0.00374 -0.00106 0.00286 D10 3.10844 0.00007 -0.00310 0.00155 -0.00155 3.10690 D11 -3.13593 -0.00008 0.00219 -0.00374 -0.00156 -3.13748 D12 -0.03140 0.00006 -0.00359 0.00155 -0.00204 -0.03345 D13 0.00876 0.00006 -0.00258 0.00451 0.00193 0.01070 D14 -3.09442 0.00011 -0.00527 0.00243 -0.00284 -3.09725 D15 -3.09559 -0.00011 0.00323 -0.00089 0.00234 -3.09326 D16 0.08441 -0.00006 0.00054 -0.00297 -0.00243 0.08198 D17 1.83685 -0.00025 0.01670 -0.00474 0.01195 1.84880 D18 -2.31945 0.00031 0.01070 -0.00142 0.00929 -2.31016 D19 -0.32984 0.00003 0.01339 -0.00474 0.00865 -0.32119 D20 -1.34192 -0.00009 0.01090 0.00062 0.01153 -1.33039 D21 0.78497 0.00047 0.00491 0.00395 0.00887 0.79384 D22 2.77458 0.00019 0.00760 0.00063 0.00823 2.78281 D23 -0.01257 -0.00002 0.00070 -0.00255 -0.00185 -0.01442 D24 3.13730 -0.00002 0.00098 -0.00307 -0.00208 3.13522 D25 3.09141 -0.00006 0.00334 -0.00050 0.00284 3.09425 D26 -0.04191 -0.00007 0.00362 -0.00101 0.00261 -0.03930 D27 1.53312 -0.00043 -0.00774 -0.00243 -0.01018 1.52293 D28 -2.73150 -0.00017 -0.00466 -0.00305 -0.00772 -2.73922 D29 -0.60051 -0.00021 -0.00160 -0.00288 -0.00448 -0.60499 D30 -1.57005 -0.00037 -0.01042 -0.00451 -0.01493 -1.58498 D31 0.44852 -0.00011 -0.00734 -0.00512 -0.01247 0.43605 D32 2.57951 -0.00015 -0.00427 -0.00495 -0.00923 2.57028 D33 0.00368 -0.00002 0.00111 -0.00022 0.00089 0.00457 D34 -3.13608 -0.00001 0.00138 -0.00039 0.00099 -3.13509 D35 3.13700 -0.00002 0.00083 0.00030 0.00113 3.13813 D36 -0.00276 0.00000 0.00110 0.00013 0.00124 -0.00152 D37 -1.12084 -0.00061 -0.00792 0.00188 -0.00603 -1.12687 D38 1.03725 -0.00020 -0.01285 0.00507 -0.00774 1.02951 D39 3.05323 0.00017 -0.00941 0.00729 -0.00210 3.05113 D40 0.26918 0.00020 -0.00234 0.00693 0.00458 0.27376 D41 2.25657 -0.00016 -0.00089 -0.00131 -0.00220 2.25438 D42 -1.86619 -0.00023 0.00245 0.00302 0.00544 -1.86075 D43 0.12121 -0.00058 0.00391 -0.00522 -0.00133 0.11987 D44 2.44664 0.00021 0.00162 0.00496 0.00657 2.45321 D45 -1.84915 -0.00015 0.00308 -0.00328 -0.00021 -1.84936 D46 0.57697 -0.00036 0.00689 -0.00798 -0.00109 0.57588 D47 -1.31930 -0.00077 0.00718 -0.00981 -0.00263 -1.32194 Item Value Threshold Converged? Maximum Force 0.006342 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.029790 0.001800 NO RMS Displacement 0.006642 0.001200 NO Predicted change in Energy=-6.041675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754911 -0.052802 0.682702 2 6 0 -4.707819 -0.926729 0.388242 3 6 0 -3.440762 -0.427259 0.055196 4 6 0 -3.219202 0.962230 0.020036 5 6 0 -4.276677 1.834139 0.334430 6 6 0 -5.535289 1.329467 0.660475 7 1 0 -2.061313 -1.447217 -1.293065 8 1 0 -6.738509 -0.444790 0.934527 9 1 0 -4.877313 -2.002346 0.418933 10 6 0 -2.309271 -1.377715 -0.216291 11 6 0 -1.905998 1.527182 -0.382486 12 1 0 -4.115938 2.910149 0.316498 13 1 0 -6.349837 2.012909 0.896645 14 1 0 -1.882921 1.645047 -1.490772 15 8 0 -1.152967 -0.946529 0.515163 16 1 0 -2.486992 -2.398105 0.179762 17 1 0 -1.755123 2.547813 0.017265 18 8 0 0.310839 0.390614 -1.121853 19 16 0 -0.451041 0.527873 0.126311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395297 0.000000 3 C 2.426780 1.402078 0.000000 4 C 2.810558 2.433048 1.407481 0.000000 5 C 2.422192 2.794847 2.427065 1.406173 0.000000 6 C 1.399784 2.418520 2.799909 2.430902 1.394669 7 H 4.414828 3.178316 2.181972 2.978317 4.280640 8 H 1.088364 2.157404 3.413013 3.898913 3.407968 9 H 2.154175 1.089322 2.162610 3.420112 3.884137 10 C 3.799475 2.514335 1.502447 2.521739 3.806572 11 C 4.294776 3.803407 2.523272 1.485159 2.495658 12 H 3.405792 3.882924 3.415030 2.164813 1.088097 13 H 2.160295 3.405314 3.889109 3.416613 2.155466 14 H 4.753839 4.257320 3.018500 2.129419 3.016154 15 O 4.690917 3.557172 2.390652 2.856193 4.185970 16 H 4.053725 2.672169 2.193041 3.442890 4.597693 17 H 4.817085 4.574766 3.419630 2.158150 2.639727 18 O 6.344001 5.403953 4.016077 3.753910 5.024921 19 S 5.364493 4.506067 3.139390 2.804046 4.047856 6 7 8 9 10 6 C 0.000000 7 H 4.857448 0.000000 8 H 2.161210 5.276664 0.000000 9 H 3.404740 3.341999 2.481102 0.000000 10 C 4.301714 1.107138 4.670426 2.718182 0.000000 11 C 3.781350 3.114535 5.382969 4.682793 2.937461 12 H 2.152076 5.079253 4.302958 4.972202 4.683342 13 H 1.089200 5.929480 2.488531 4.303348 5.390838 14 H 4.250558 3.103709 5.816032 5.090858 3.308047 15 O 4.940245 2.084579 5.623689 3.872307 1.434568 16 H 4.839214 1.804053 4.739252 2.434639 1.108890 17 H 4.023399 4.215565 5.884826 5.532934 3.971323 18 O 6.183474 3.005669 7.390528 5.917533 3.288162 19 S 5.174695 2.916948 6.413387 5.106812 2.683592 11 12 13 14 15 11 C 0.000000 12 H 2.699076 0.000000 13 H 4.649710 2.476270 0.000000 14 H 1.114775 3.138961 5.078230 0.000000 15 O 2.737166 4.867507 5.992600 3.357511 0.000000 16 H 4.007687 5.554253 5.906990 4.416182 1.999797 17 H 1.106459 2.407130 4.708591 1.762242 3.580631 18 O 2.598618 5.292756 7.146382 2.553877 2.571090 19 S 1.836952 4.375258 6.131439 2.431732 1.678621 16 17 18 19 16 H 0.000000 17 H 5.002414 0.000000 18 O 4.159208 3.196763 0.000000 19 S 3.565010 2.406799 1.468745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168465 0.474904 0.035848 2 6 0 2.047184 1.291039 -0.117471 3 6 0 0.766056 0.726926 -0.196916 4 6 0 0.605972 -0.669224 -0.118536 5 6 0 1.740812 -1.481763 0.052460 6 6 0 3.012184 -0.913190 0.126219 7 1 0 -0.870549 1.612858 -1.336061 8 1 0 4.161633 0.916655 0.090693 9 1 0 2.169720 2.371950 -0.174378 10 6 0 -0.437838 1.617749 -0.316996 11 6 0 -0.729518 -1.304531 -0.254730 12 1 0 1.629107 -2.561977 0.120404 13 1 0 3.885835 -1.551236 0.252667 14 1 0 -0.937756 -1.490123 -1.334043 15 8 0 -1.429719 1.190277 0.627157 16 1 0 -0.241712 2.666016 -0.013174 17 1 0 -0.762101 -2.303828 0.219188 18 8 0 -3.090543 -0.295568 -0.655195 19 16 0 -2.119499 -0.329340 0.446234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4143525 0.6890760 0.5676829 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1450732081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000567 -0.000100 -0.000042 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788354957928E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9977 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 -0.000084676 0.000162999 0.000049866 2 6 -0.000203372 0.000295314 -0.000076641 3 6 -0.000344760 -0.000888866 0.000332474 4 6 0.000680510 -0.000423755 0.000242961 5 6 -0.000241946 0.000111475 0.000173665 6 6 -0.000331047 -0.000089239 0.000033553 7 1 -0.000162597 -0.000055379 -0.000213898 8 1 -0.000022953 0.000014174 -0.000020892 9 1 0.000096152 -0.000151326 -0.000027050 10 6 0.001296107 0.001517250 0.000333893 11 6 -0.001120012 -0.000154485 -0.000949267 12 1 0.000036321 0.000228602 -0.000003288 13 1 -0.000027890 -0.000006773 0.000046050 14 1 0.000436799 0.000045776 0.000274704 15 8 -0.000521082 -0.000094592 -0.000660953 16 1 0.000044712 0.000319593 0.000078109 17 1 0.000101451 0.000012890 -0.000088777 18 8 -0.000952095 0.000077220 0.002051190 19 16 0.001320377 -0.000920876 -0.001575700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051190 RMS 0.000590252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244230 RMS 0.000338352 Search for a local minimum. Step number 36 out of a maximum of 111 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 33 34 35 36 DE= -7.81D-05 DEPred=-6.04D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 4.0829D+00 1.3117D-01 Trust test= 1.29D+00 RLast= 4.37D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 0 0 0 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00425 0.01740 0.01902 0.01940 0.02014 Eigenvalues --- 0.02039 0.02123 0.02154 0.02204 0.02289 Eigenvalues --- 0.03441 0.03991 0.04758 0.05396 0.07116 Eigenvalues --- 0.07907 0.08964 0.11317 0.11976 0.12208 Eigenvalues --- 0.12837 0.14309 0.15545 0.15922 0.15999 Eigenvalues --- 0.16158 0.17834 0.21599 0.22000 0.22741 Eigenvalues --- 0.23371 0.24988 0.27775 0.33334 0.33666 Eigenvalues --- 0.33684 0.33830 0.34526 0.36826 0.37593 Eigenvalues --- 0.37992 0.39234 0.40432 0.41756 0.43846 Eigenvalues --- 0.45647 0.48449 0.49539 0.57026 0.67546 Eigenvalues --- 0.70482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-1.91688787D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41276 -0.41276 Iteration 1 RMS(Cart)= 0.00602348 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 0.00021 0.00092 0.00005 0.00097 2.63770 R2 2.64521 -0.00007 -0.00069 0.00003 -0.00066 2.64455 R3 2.05671 0.00001 0.00005 -0.00002 0.00003 2.05673 R4 2.64954 0.00014 -0.00075 -0.00005 -0.00079 2.64875 R5 2.05852 0.00013 0.00013 0.00022 0.00035 2.05887 R6 2.65975 -0.00024 0.00035 0.00005 0.00040 2.66015 R7 2.83921 -0.00022 0.00001 -0.00001 0.00000 2.83921 R8 2.65728 0.00062 -0.00063 0.00074 0.00011 2.65740 R9 2.80654 0.00012 0.00035 -0.00041 -0.00007 2.80648 R10 2.63554 0.00030 0.00090 0.00012 0.00102 2.63657 R11 2.05621 0.00023 0.00011 0.00046 0.00056 2.05677 R12 2.05829 0.00003 0.00014 -0.00002 0.00012 2.05841 R13 2.09219 0.00018 -0.00058 0.00038 -0.00020 2.09199 R14 2.71094 -0.00108 0.00169 -0.00152 0.00017 2.71111 R15 2.09550 -0.00027 -0.00169 0.00037 -0.00132 2.09417 R16 2.10662 -0.00026 0.00024 -0.00097 -0.00074 2.10588 R17 2.09091 -0.00001 -0.00173 0.00032 -0.00141 2.08950 R18 3.47134 0.00057 0.00161 0.00264 0.00426 3.47559 R19 3.17213 -0.00085 0.00131 -0.00194 -0.00063 3.17150 R20 2.77553 -0.00224 -0.00375 -0.00099 -0.00474 2.77078 A1 2.09140 0.00001 -0.00025 0.00025 0.00000 2.09140 A2 2.09607 0.00001 -0.00092 0.00022 -0.00070 2.09537 A3 2.09569 -0.00002 0.00117 -0.00047 0.00070 2.09640 A4 2.10039 0.00011 0.00005 -0.00014 -0.00010 2.10029 A5 2.08949 0.00007 -0.00054 0.00082 0.00028 2.08977 A6 2.09331 -0.00018 0.00049 -0.00068 -0.00019 2.09312 A7 2.09425 0.00002 0.00036 0.00015 0.00052 2.09477 A8 2.09225 0.00061 0.00065 0.00359 0.00426 2.09650 A9 2.09608 -0.00063 -0.00102 -0.00371 -0.00474 2.09133 A10 2.08078 -0.00008 -0.00043 -0.00005 -0.00048 2.08030 A11 2.11940 -0.00008 0.00047 -0.00125 -0.00080 2.11860 A12 2.08252 0.00016 0.00002 0.00128 0.00132 2.08384 A13 2.10198 0.00002 0.00032 -0.00019 0.00012 2.10210 A14 2.09254 -0.00001 0.00051 -0.00022 0.00029 2.09283 A15 2.08864 -0.00001 -0.00083 0.00041 -0.00042 2.08822 A16 2.09744 -0.00009 -0.00006 -0.00002 -0.00008 2.09736 A17 2.09306 0.00001 0.00109 -0.00037 0.00071 2.09377 A18 2.09269 0.00007 -0.00103 0.00040 -0.00063 2.09205 A19 1.96505 -0.00006 0.00007 0.00009 0.00016 1.96521 A20 1.90154 0.00066 -0.00069 -0.00010 -0.00083 1.90071 A21 1.97891 -0.00041 -0.00151 -0.00032 -0.00182 1.97709 A22 1.91160 0.00009 -0.00052 0.00207 0.00157 1.91316 A23 1.90233 0.00012 0.00186 -0.00045 0.00141 1.90374 A24 1.79636 -0.00041 0.00084 -0.00129 -0.00044 1.79592 A25 1.90496 0.00045 0.00153 0.00319 0.00471 1.90966 A26 1.95362 -0.00005 0.00036 -0.00043 -0.00006 1.95356 A27 2.00241 0.00006 -0.00102 -0.00018 -0.00121 2.00120 A28 1.83261 -0.00008 -0.00010 0.00002 -0.00009 1.83252 A29 1.89282 -0.00027 -0.00215 -0.00068 -0.00283 1.88999 A30 1.86893 -0.00013 0.00136 -0.00198 -0.00061 1.86831 A31 2.07480 0.00004 -0.00134 -0.00268 -0.00404 2.07076 A32 1.78317 -0.00032 0.00000 -0.00209 -0.00211 1.78107 A33 1.79909 0.00032 0.00152 0.00007 0.00159 1.80068 A34 1.90889 -0.00011 -0.00306 0.00289 -0.00017 1.90872 D1 -0.01283 0.00001 0.00003 0.00028 0.00031 -0.01252 D2 3.12752 -0.00001 0.00024 -0.00059 -0.00035 3.12717 D3 3.13477 0.00001 0.00025 0.00011 0.00037 3.13514 D4 -0.00806 -0.00001 0.00046 -0.00075 -0.00029 -0.00835 D5 0.00913 0.00002 0.00001 0.00032 0.00033 0.00946 D6 -3.13440 0.00001 -0.00004 0.00062 0.00058 -3.13382 D7 -3.13848 0.00003 -0.00022 0.00049 0.00027 -3.13821 D8 0.00118 0.00002 -0.00027 0.00078 0.00051 0.00169 D9 0.00286 -0.00006 -0.00044 -0.00119 -0.00163 0.00124 D10 3.10690 0.00000 -0.00064 -0.00021 -0.00085 3.10605 D11 -3.13748 -0.00004 -0.00064 -0.00032 -0.00097 -3.13845 D12 -0.03345 0.00002 -0.00084 0.00066 -0.00019 -0.03364 D13 0.01070 0.00007 0.00080 0.00148 0.00228 0.01297 D14 -3.09725 0.00012 -0.00117 0.00229 0.00112 -3.09614 D15 -3.09326 -0.00002 0.00096 0.00034 0.00131 -3.09195 D16 0.08198 0.00003 -0.00100 0.00115 0.00015 0.08212 D17 1.84880 -0.00024 0.00493 0.00282 0.00776 1.85656 D18 -2.31016 0.00030 0.00383 0.00544 0.00927 -2.30088 D19 -0.32119 -0.00002 0.00357 0.00362 0.00719 -0.31400 D20 -1.33039 -0.00016 0.00476 0.00389 0.00865 -1.32174 D21 0.79384 0.00038 0.00366 0.00651 0.01016 0.80400 D22 2.78281 0.00006 0.00340 0.00468 0.00808 2.79088 D23 -0.01442 -0.00003 -0.00077 -0.00088 -0.00165 -0.01607 D24 3.13522 -0.00001 -0.00086 -0.00020 -0.00106 3.13416 D25 3.09425 -0.00009 0.00117 -0.00172 -0.00055 3.09370 D26 -0.03930 -0.00006 0.00108 -0.00104 0.00004 -0.03926 D27 1.52293 -0.00015 -0.00420 -0.00447 -0.00868 1.51426 D28 -2.73922 0.00000 -0.00319 -0.00273 -0.00591 -2.74514 D29 -0.60499 -0.00017 -0.00185 -0.00587 -0.00771 -0.61270 D30 -1.58498 -0.00009 -0.00616 -0.00363 -0.00980 -1.59479 D31 0.43605 0.00005 -0.00515 -0.00190 -0.00704 0.42900 D32 2.57028 -0.00011 -0.00381 -0.00504 -0.00884 2.56144 D33 0.00457 -0.00001 0.00037 -0.00002 0.00035 0.00492 D34 -3.13509 -0.00001 0.00041 -0.00031 0.00010 -3.13498 D35 3.13813 -0.00004 0.00047 -0.00070 -0.00023 3.13790 D36 -0.00152 -0.00003 0.00051 -0.00099 -0.00048 -0.00200 D37 -1.12687 -0.00051 -0.00249 -0.00891 -0.01139 -1.13826 D38 1.02951 -0.00010 -0.00320 -0.00752 -0.01072 1.01879 D39 3.05113 -0.00013 -0.00087 -0.00780 -0.00866 3.04247 D40 0.27376 0.00031 0.00189 0.00374 0.00563 0.27938 D41 2.25438 0.00019 -0.00091 0.00616 0.00525 2.25962 D42 -1.86075 -0.00010 0.00225 0.00025 0.00249 -1.85825 D43 0.11987 -0.00022 -0.00055 0.00267 0.00211 0.12199 D44 2.45321 0.00019 0.00271 0.00152 0.00423 2.45744 D45 -1.84936 0.00006 -0.00008 0.00394 0.00385 -1.84550 D46 0.57588 -0.00026 -0.00045 0.00208 0.00161 0.57749 D47 -1.32194 -0.00044 -0.00109 0.00193 0.00083 -1.32110 Item Value Threshold Converged? Maximum Force 0.002244 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.023391 0.001800 NO RMS Displacement 0.006027 0.001200 NO Predicted change in Energy=-2.189747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.755919 -0.052692 0.685469 2 6 0 -4.709234 -0.927123 0.388637 3 6 0 -3.442886 -0.427917 0.054270 4 6 0 -3.220727 0.961659 0.017875 5 6 0 -4.277240 1.833708 0.335372 6 6 0 -5.535907 1.329171 0.663721 7 1 0 -2.055757 -1.434943 -1.295887 8 1 0 -6.738971 -0.445209 0.938659 9 1 0 -4.878696 -2.002939 0.419202 10 6 0 -2.307933 -1.373519 -0.219710 11 6 0 -1.907679 1.524663 -0.387738 12 1 0 -4.116524 2.910028 0.317709 13 1 0 -6.349257 2.013382 0.902084 14 1 0 -1.878449 1.635041 -1.496257 15 8 0 -1.156573 -0.944706 0.521057 16 1 0 -2.485875 -2.395738 0.169504 17 1 0 -1.757451 2.547056 0.005641 18 8 0 0.315924 0.386171 -1.109475 19 16 0 -0.451893 0.527837 0.131587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395811 0.000000 3 C 2.426794 1.401659 0.000000 4 C 2.811011 2.433231 1.407693 0.000000 5 C 2.422306 2.794933 2.426955 1.406233 0.000000 6 C 1.399437 2.418662 2.799915 2.431509 1.395211 7 H 4.419003 3.183777 2.182006 2.970997 4.275520 8 H 1.088377 2.157451 3.412714 3.899379 3.408451 9 H 2.154967 1.089509 2.162272 3.420345 3.884410 10 C 3.801649 2.517061 1.502446 2.518470 3.804285 11 C 4.295204 3.802989 2.522855 1.485124 2.496641 12 H 3.405961 3.883306 3.415416 2.165293 1.088396 13 H 2.160470 3.405859 3.889180 3.416964 2.155621 14 H 4.758481 4.258034 3.017845 2.132546 3.024654 15 O 4.687932 3.555172 2.390019 2.854497 4.182419 16 H 4.055770 2.673607 2.191226 3.440220 4.596163 17 H 4.817531 4.574892 3.419579 2.157502 2.639493 18 O 6.346787 5.405673 4.018170 3.756329 5.027932 19 S 5.364373 4.506433 3.140937 2.804920 4.047235 6 7 8 9 10 6 C 0.000000 7 H 4.857142 0.000000 8 H 2.161337 5.282542 0.000000 9 H 3.405095 3.351586 2.481326 0.000000 10 C 4.301720 1.107033 4.673079 2.722719 0.000000 11 C 3.782568 3.099343 5.383410 4.682101 2.930511 12 H 2.152552 5.072398 4.303536 4.972771 4.680661 13 H 1.089266 5.929263 2.489555 4.304248 5.390901 14 H 4.258645 3.081621 5.820733 5.089731 3.296280 15 O 4.936541 2.085701 5.620236 3.870973 1.434659 16 H 4.839617 1.804300 4.741834 2.437670 1.108189 17 H 4.024058 4.199914 5.885551 5.533142 3.965441 18 O 6.186873 2.996010 7.393077 5.918511 3.282197 19 S 5.174215 2.909050 6.412919 5.107263 2.680196 11 12 13 14 15 11 C 0.000000 12 H 2.701090 0.000000 13 H 4.650818 2.475998 0.000000 14 H 1.114385 3.150404 5.087564 0.000000 15 O 2.736394 4.864323 5.988275 3.353469 0.000000 16 H 4.001796 5.552669 5.907853 4.403510 1.999031 17 H 1.105713 2.407148 4.708833 1.761281 3.580379 18 O 2.600284 5.296537 7.149743 2.554320 2.568680 19 S 1.839205 4.374814 6.130205 2.431222 1.678286 16 17 18 19 16 H 0.000000 17 H 4.998866 0.000000 18 O 4.150287 3.195589 0.000000 19 S 3.561715 2.407819 1.466236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168991 0.475365 0.039138 2 6 0 2.047607 1.291645 -0.117305 3 6 0 0.767140 0.727452 -0.199384 4 6 0 0.606534 -0.668940 -0.122617 5 6 0 1.741022 -1.481239 0.052311 6 6 0 3.012652 -0.912371 0.129525 7 1 0 -0.876034 1.600002 -1.339466 8 1 0 4.161679 0.917932 0.096321 9 1 0 2.169865 2.372790 -0.173950 10 6 0 -0.440480 1.612898 -0.321798 11 6 0 -0.729159 -1.302772 -0.263242 12 1 0 1.629607 -2.561790 0.120150 13 1 0 3.885587 -1.550917 0.258918 14 1 0 -0.942912 -1.480892 -1.342332 15 8 0 -1.426676 1.188041 0.629603 16 1 0 -0.245897 2.662550 -0.024394 17 1 0 -0.762260 -2.304323 0.204095 18 8 0 -3.093824 -0.291534 -0.646951 19 16 0 -2.118842 -0.329978 0.447480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186837 0.6887554 0.5677899 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1802252199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 -0.000140 -0.000010 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) = -0.788636525974E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 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 0.000121510 -0.000160163 -0.000024644 2 6 -0.000262672 0.000216311 0.000043189 3 6 -0.000041142 -0.000466201 0.000004149 4 6 0.000386782 -0.000000265 0.000237806 5 6 -0.000272789 0.000065596 0.000100848 6 6 0.000041601 0.000139158 -0.000020522 7 1 -0.000103254 -0.000109033 -0.000186008 8 1 -0.000019222 0.000056135 -0.000025315 9 1 0.000072858 -0.000035946 -0.000023672 10 6 0.000777900 0.001052838 0.000642777 11 6 -0.000552633 -0.000551186 -0.000763481 12 1 0.000030349 0.000044713 -0.000005566 13 1 -0.000014284 -0.000066672 0.000030159 14 1 0.000076534 -0.000001587 0.000254928 15 8 -0.000599491 -0.000152513 -0.000883692 16 1 0.000039085 -0.000131499 0.000057292 17 1 0.000148134 0.000301897 0.000012460 18 8 0.000072251 -0.000014327 0.000231489 19 16 0.000098483 -0.000187255 0.000317805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052838 RMS 0.000315246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927062 RMS 0.000150167 Search for a local minimum. Step number 37 out of a maximum of 111 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 33 34 35 36 37 DE= -2.82D-05 DEPred=-2.19D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 4.0829D+00 1.1374D-01 Trust test= 1.29D+00 RLast= 3.79D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 0 0 0 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00490 0.01659 0.01883 0.01939 0.02014 Eigenvalues --- 0.02035 0.02123 0.02154 0.02203 0.02288 Eigenvalues --- 0.02774 0.03907 0.04775 0.05428 0.07135 Eigenvalues --- 0.07248 0.08872 0.10947 0.11859 0.12323 Eigenvalues --- 0.13168 0.14276 0.15555 0.15903 0.15999 Eigenvalues --- 0.16194 0.17796 0.21158 0.21950 0.22287 Eigenvalues --- 0.23000 0.24820 0.27175 0.33460 0.33666 Eigenvalues --- 0.33686 0.33831 0.34902 0.37204 0.37588 Eigenvalues --- 0.38132 0.39318 0.40243 0.41411 0.43799 Eigenvalues --- 0.45960 0.48448 0.50257 0.54589 0.68011 Eigenvalues --- 0.69274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-5.28763566D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47754 -0.55082 0.07328 Iteration 1 RMS(Cart)= 0.00289276 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63770 -0.00011 0.00030 -0.00033 -0.00002 2.63768 R2 2.64455 0.00004 -0.00019 0.00030 0.00011 2.64466 R3 2.05673 -0.00001 0.00000 0.00003 0.00004 2.05677 R4 2.64875 0.00004 -0.00025 0.00007 -0.00017 2.64858 R5 2.05887 0.00002 0.00015 0.00006 0.00020 2.05908 R6 2.66015 -0.00004 0.00013 -0.00010 0.00003 2.66018 R7 2.83921 -0.00020 0.00000 -0.00050 -0.00050 2.83871 R8 2.65740 0.00026 0.00017 0.00037 0.00053 2.65793 R9 2.80648 -0.00007 -0.00009 -0.00009 -0.00019 2.80629 R10 2.63657 -0.00005 0.00033 -0.00018 0.00015 2.63672 R11 2.05677 0.00005 0.00025 0.00005 0.00030 2.05707 R12 2.05841 -0.00002 0.00003 -0.00002 0.00001 2.05843 R13 2.09199 0.00016 0.00001 0.00039 0.00040 2.09239 R14 2.71111 -0.00093 -0.00022 -0.00159 -0.00181 2.70931 R15 2.09417 0.00014 -0.00033 0.00047 0.00014 2.09431 R16 2.10588 -0.00025 -0.00039 -0.00070 -0.00110 2.10479 R17 2.08950 0.00030 -0.00037 0.00070 0.00034 2.08983 R18 3.47559 0.00020 0.00175 0.00013 0.00187 3.47747 R19 3.17150 -0.00034 -0.00053 -0.00039 -0.00092 3.17058 R20 2.77078 -0.00016 -0.00160 -0.00059 -0.00219 2.76859 A1 2.09140 0.00004 0.00004 0.00000 0.00004 2.09144 A2 2.09537 0.00004 -0.00017 0.00019 0.00002 2.09539 A3 2.09640 -0.00008 0.00013 -0.00019 -0.00006 2.09634 A4 2.10029 0.00003 -0.00006 0.00015 0.00009 2.10038 A5 2.08977 0.00007 0.00023 0.00039 0.00063 2.09040 A6 2.09312 -0.00010 -0.00018 -0.00054 -0.00071 2.09241 A7 2.09477 -0.00001 0.00018 -0.00004 0.00014 2.09490 A8 2.09650 0.00026 0.00192 0.00019 0.00211 2.09862 A9 2.09133 -0.00024 -0.00209 -0.00010 -0.00220 2.08914 A10 2.08030 -0.00003 -0.00015 -0.00008 -0.00024 2.08006 A11 2.11860 -0.00004 -0.00047 0.00049 0.00002 2.11861 A12 2.08384 0.00006 0.00063 -0.00042 0.00022 2.08406 A13 2.10210 -0.00002 0.00000 0.00006 0.00006 2.10217 A14 2.09283 -0.00001 0.00005 -0.00012 -0.00007 2.09276 A15 2.08822 0.00004 -0.00005 0.00006 0.00000 2.08822 A16 2.09736 -0.00001 -0.00003 -0.00009 -0.00012 2.09724 A17 2.09377 -0.00006 0.00015 -0.00019 -0.00004 2.09373 A18 2.09205 0.00007 -0.00012 0.00028 0.00016 2.09222 A19 1.96521 -0.00004 0.00007 -0.00064 -0.00057 1.96464 A20 1.90071 0.00021 -0.00027 0.00257 0.00229 1.90300 A21 1.97709 -0.00007 -0.00060 -0.00098 -0.00158 1.97552 A22 1.91316 0.00008 0.00084 0.00058 0.00142 1.91458 A23 1.90374 -0.00003 0.00034 -0.00062 -0.00028 1.90346 A24 1.79592 -0.00016 -0.00036 -0.00084 -0.00120 1.79472 A25 1.90966 0.00019 0.00198 0.00194 0.00392 1.91358 A26 1.95356 -0.00003 -0.00009 -0.00092 -0.00101 1.95255 A27 2.00120 -0.00001 -0.00040 0.00005 -0.00036 2.00084 A28 1.83252 -0.00005 -0.00002 -0.00092 -0.00094 1.83158 A29 1.88999 -0.00002 -0.00097 0.00059 -0.00038 1.88961 A30 1.86831 -0.00010 -0.00053 -0.00084 -0.00137 1.86695 A31 2.07076 0.00028 -0.00169 0.00367 0.00197 2.07273 A32 1.78107 -0.00026 -0.00101 -0.00018 -0.00120 1.77987 A33 1.80068 0.00019 0.00049 0.00192 0.00241 1.80309 A34 1.90872 -0.00010 0.00046 -0.00141 -0.00094 1.90778 D1 -0.01252 -0.00001 0.00014 -0.00028 -0.00013 -0.01266 D2 3.12717 0.00000 -0.00021 0.00018 -0.00003 3.12714 D3 3.13514 -0.00001 0.00013 -0.00055 -0.00042 3.13472 D4 -0.00835 -0.00001 -0.00022 -0.00009 -0.00031 -0.00866 D5 0.00946 0.00001 0.00016 0.00095 0.00110 0.01056 D6 -3.13382 0.00001 0.00028 0.00070 0.00098 -3.13284 D7 -3.13821 0.00002 0.00017 0.00122 0.00139 -3.13682 D8 0.00169 0.00002 0.00029 0.00097 0.00126 0.00296 D9 0.00124 -0.00001 -0.00070 -0.00081 -0.00151 -0.00027 D10 3.10605 0.00000 -0.00029 0.00050 0.00021 3.10626 D11 -3.13845 -0.00001 -0.00035 -0.00127 -0.00162 -3.14007 D12 -0.03364 0.00000 0.00006 0.00004 0.00011 -0.03353 D13 0.01297 0.00001 0.00095 0.00121 0.00215 0.01513 D14 -3.09614 0.00003 0.00074 0.00151 0.00225 -3.09388 D15 -3.09195 -0.00001 0.00045 -0.00011 0.00035 -3.09160 D16 0.08212 0.00001 0.00025 0.00020 0.00045 0.08258 D17 1.85656 -0.00013 0.00283 -0.00679 -0.00396 1.85260 D18 -2.30088 0.00009 0.00375 -0.00468 -0.00093 -2.30181 D19 -0.31400 -0.00001 0.00280 -0.00467 -0.00187 -0.31587 D20 -1.32174 -0.00012 0.00329 -0.00548 -0.00220 -1.32393 D21 0.80400 0.00011 0.00420 -0.00337 0.00083 0.80484 D22 2.79088 0.00001 0.00325 -0.00336 -0.00011 2.79078 D23 -0.01607 -0.00001 -0.00065 -0.00054 -0.00119 -0.01726 D24 3.13416 0.00000 -0.00035 -0.00061 -0.00096 3.13319 D25 3.09370 -0.00002 -0.00047 -0.00082 -0.00129 3.09240 D26 -0.03926 -0.00002 -0.00017 -0.00089 -0.00107 -0.04033 D27 1.51426 -0.00002 -0.00340 0.00091 -0.00248 1.51178 D28 -2.74514 0.00002 -0.00226 0.00045 -0.00181 -2.74695 D29 -0.61270 -0.00013 -0.00335 -0.00137 -0.00472 -0.61742 D30 -1.59479 0.00000 -0.00359 0.00121 -0.00237 -1.59716 D31 0.42900 0.00003 -0.00245 0.00075 -0.00170 0.42730 D32 2.56144 -0.00012 -0.00354 -0.00107 -0.00461 2.55683 D33 0.00492 -0.00001 0.00010 -0.00053 -0.00043 0.00449 D34 -3.13498 -0.00001 -0.00002 -0.00029 -0.00031 -3.13529 D35 3.13790 -0.00001 -0.00019 -0.00047 -0.00066 3.13724 D36 -0.00200 -0.00001 -0.00032 -0.00022 -0.00054 -0.00254 D37 -1.13826 -0.00016 -0.00500 0.00758 0.00258 -1.13568 D38 1.01879 -0.00002 -0.00455 0.00884 0.00430 1.02309 D39 3.04247 -0.00010 -0.00398 0.00795 0.00397 3.04644 D40 0.27938 0.00032 0.00235 0.00506 0.00741 0.28679 D41 2.25962 0.00018 0.00267 0.00412 0.00678 2.26640 D42 -1.85825 0.00009 0.00079 0.00206 0.00286 -1.85539 D43 0.12199 -0.00004 0.00111 0.00112 0.00223 0.12422 D44 2.45744 0.00021 0.00154 0.00325 0.00479 2.46223 D45 -1.84550 0.00007 0.00186 0.00231 0.00416 -1.84134 D46 0.57749 -0.00019 0.00085 -0.00828 -0.00744 0.57006 D47 -1.32110 -0.00025 0.00059 -0.00986 -0.00927 -1.33037 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.014621 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-8.629575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.756687 -0.052578 0.686212 2 6 0 -4.710438 -0.927323 0.388821 3 6 0 -3.443911 -0.428667 0.054695 4 6 0 -3.221271 0.960819 0.017248 5 6 0 -4.277334 1.833349 0.336163 6 6 0 -5.536025 1.329256 0.665435 7 1 0 -2.058806 -1.434439 -1.297705 8 1 0 -6.740038 -0.444756 0.938847 9 1 0 -4.879803 -2.003287 0.418489 10 6 0 -2.307848 -1.372119 -0.220632 11 6 0 -1.908806 1.523102 -0.390887 12 1 0 -4.116134 2.909759 0.318627 13 1 0 -6.348860 2.013619 0.905145 14 1 0 -1.876458 1.632079 -1.498875 15 8 0 -1.155673 -0.944690 0.517814 16 1 0 -2.485019 -2.394166 0.169589 17 1 0 -1.759272 2.546451 0.000769 18 8 0 0.323087 0.388457 -1.101738 19 16 0 -0.451748 0.529064 0.133701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395799 0.000000 3 C 2.426765 1.401567 0.000000 4 C 2.811195 2.433262 1.407708 0.000000 5 C 2.422342 2.794935 2.427043 1.406516 0.000000 6 C 1.399495 2.418730 2.800042 2.431867 1.395290 7 H 4.418121 3.183189 2.181531 2.969459 4.274322 8 H 1.088397 2.157470 3.412688 3.899578 3.408504 9 H 2.155427 1.089616 2.161842 3.420182 3.884524 10 C 3.802373 2.518277 1.502181 2.516650 3.803147 11 C 4.295241 3.802850 2.522794 1.485025 2.496954 12 H 3.406167 3.883467 3.415645 2.165636 1.088554 13 H 2.160502 3.405900 3.889313 3.417392 2.155797 14 H 4.761182 4.259740 3.019464 2.134887 3.028544 15 O 4.689727 3.557147 2.390981 2.854509 4.182734 16 H 4.056321 2.674356 2.189946 3.438197 4.594783 17 H 4.817064 4.574612 3.419392 2.156836 2.638492 18 O 6.352553 5.411970 4.024339 3.760611 5.031813 19 S 5.365254 4.508059 3.142695 2.805393 4.046883 6 7 8 9 10 6 C 0.000000 7 H 4.856231 0.000000 8 H 2.161369 5.281626 0.000000 9 H 3.405503 3.350662 2.481989 0.000000 10 C 4.301589 1.107245 4.674260 2.724298 0.000000 11 C 3.782870 3.097074 5.383443 4.681595 2.927546 12 H 2.152755 5.071211 4.303756 4.973045 4.679228 13 H 1.089273 5.928425 2.489530 4.304706 5.390768 14 H 4.262437 3.078515 5.823242 5.090408 3.293207 15 O 4.937621 2.086052 5.622485 3.872936 1.433703 16 H 4.839253 1.804352 4.743116 2.439206 1.108261 17 H 4.023333 4.198004 5.885180 5.532840 3.962971 18 O 6.191703 3.005789 7.399052 5.924660 3.286000 19 S 5.174255 2.913229 6.413983 5.108970 2.680514 11 12 13 14 15 11 C 0.000000 12 H 2.701578 0.000000 13 H 4.651278 2.476315 0.000000 14 H 1.113805 3.154668 5.091883 0.000000 15 O 2.735497 4.864234 5.989224 3.350568 0.000000 16 H 3.998893 5.551069 5.907527 4.400543 1.997349 17 H 1.105892 2.405790 4.708092 1.760324 3.580465 18 O 2.602705 5.299158 7.154272 2.557794 2.566508 19 S 1.840196 4.373743 6.129842 2.431408 1.677797 16 17 18 19 16 H 0.000000 17 H 4.996489 0.000000 18 O 4.152677 3.195102 0.000000 19 S 3.561005 2.407725 1.465076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.170318 0.474233 0.040643 2 6 0 2.049661 1.291361 -0.116465 3 6 0 0.768835 0.728304 -0.199180 4 6 0 0.606958 -0.668056 -0.124230 5 6 0 1.740857 -1.481335 0.052225 6 6 0 3.012890 -0.913426 0.131239 7 1 0 -0.871818 1.600869 -1.341969 8 1 0 4.163381 0.915995 0.097927 9 1 0 2.172135 2.372579 -0.173315 10 6 0 -0.439590 1.612054 -0.322632 11 6 0 -0.728825 -1.300665 -0.268413 12 1 0 1.628514 -2.561978 0.119615 13 1 0 3.885236 -1.552497 0.262071 14 1 0 -0.945227 -1.476767 -1.346708 15 8 0 -1.427635 1.188278 0.625885 16 1 0 -0.245278 2.661318 -0.023415 17 1 0 -0.762112 -2.303498 0.196576 18 8 0 -3.099025 -0.291714 -0.640226 19 16 0 -2.118637 -0.330210 0.447802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214141 0.6881548 0.5673543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1586693744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000038 0.000115 Ang= -0.02 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) = -0.788755998910E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 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 0.000132363 -0.000156050 -0.000032077 2 6 -0.000176471 0.000057167 0.000067269 3 6 0.000109227 0.000014166 -0.000121296 4 6 0.000118119 0.000215504 0.000158155 5 6 -0.000163916 -0.000001519 0.000060996 6 6 0.000168199 0.000117261 -0.000051256 7 1 -0.000018920 -0.000042917 -0.000067127 8 1 -0.000001004 0.000055181 -0.000009597 9 1 0.000018391 0.000022545 0.000007046 10 6 0.000337650 0.000397913 0.000375668 11 6 -0.000083116 -0.000410405 -0.000363069 12 1 0.000015570 -0.000050795 -0.000009098 13 1 0.000002888 -0.000067146 0.000011128 14 1 -0.000156050 -0.000124407 0.000124859 15 8 -0.000429914 -0.000155719 -0.000504660 16 1 0.000038214 -0.000280191 0.000005552 17 1 0.000152134 0.000298037 -0.000024178 18 8 0.000446294 0.000082826 -0.000552437 19 16 -0.000509658 0.000028548 0.000924121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924121 RMS 0.000242276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693930 RMS 0.000114815 Search for a local minimum. Step number 38 out of a maximum of 111 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 33 34 35 36 37 38 DE= -1.19D-05 DEPred=-8.63D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 4.0829D+00 6.8325D-02 Trust test= 1.38D+00 RLast= 2.28D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 0 0 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00464 0.01410 0.01902 0.01939 0.01977 Eigenvalues --- 0.02030 0.02065 0.02124 0.02156 0.02210 Eigenvalues --- 0.02292 0.04003 0.04783 0.05330 0.06777 Eigenvalues --- 0.07304 0.09008 0.11127 0.11818 0.12416 Eigenvalues --- 0.13365 0.14177 0.15382 0.15912 0.16000 Eigenvalues --- 0.16171 0.17848 0.21579 0.21997 0.22841 Eigenvalues --- 0.23919 0.24923 0.27863 0.33454 0.33638 Eigenvalues --- 0.33687 0.33817 0.33950 0.36697 0.37580 Eigenvalues --- 0.38320 0.39565 0.40424 0.42056 0.43373 Eigenvalues --- 0.44234 0.48446 0.50431 0.54618 0.68761 Eigenvalues --- 0.79254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-2.63488287D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41332 -0.21856 -0.35836 0.16360 Iteration 1 RMS(Cart)= 0.00319224 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63768 -0.00017 -0.00019 -0.00011 -0.00030 2.63738 R2 2.64466 0.00001 0.00019 0.00003 0.00022 2.64489 R3 2.05677 -0.00002 0.00000 -0.00001 -0.00001 2.05676 R4 2.64858 0.00003 0.00007 -0.00007 0.00000 2.64858 R5 2.05908 -0.00002 0.00010 -0.00006 0.00004 2.05911 R6 2.66018 0.00004 -0.00005 0.00012 0.00008 2.66026 R7 2.83871 -0.00002 -0.00021 -0.00015 -0.00036 2.83835 R8 2.65793 -0.00002 0.00049 -0.00031 0.00018 2.65811 R9 2.80629 -0.00017 -0.00023 -0.00016 -0.00039 2.80590 R10 2.63672 -0.00017 -0.00010 -0.00014 -0.00023 2.63648 R11 2.05707 -0.00005 0.00019 -0.00020 0.00000 2.05707 R12 2.05843 -0.00004 -0.00003 -0.00006 -0.00008 2.05834 R13 2.09239 0.00006 0.00036 -0.00002 0.00034 2.09273 R14 2.70931 -0.00052 -0.00138 -0.00049 -0.00188 2.70743 R15 2.09431 0.00025 0.00047 0.00023 0.00070 2.09501 R16 2.10479 -0.00014 -0.00069 -0.00034 -0.00103 2.10376 R17 2.08983 0.00029 0.00055 0.00040 0.00095 2.09078 R18 3.47747 -0.00006 0.00097 0.00016 0.00112 3.47859 R19 3.17058 -0.00002 -0.00102 0.00043 -0.00059 3.16998 R20 2.76859 0.00069 -0.00034 -0.00030 -0.00065 2.76795 A1 2.09144 0.00003 0.00012 0.00000 0.00012 2.09156 A2 2.09539 0.00004 0.00024 0.00004 0.00027 2.09567 A3 2.09634 -0.00007 -0.00035 -0.00004 -0.00039 2.09594 A4 2.10038 -0.00002 0.00000 -0.00016 -0.00017 2.10021 A5 2.09040 0.00002 0.00053 0.00000 0.00052 2.09092 A6 2.09241 0.00000 -0.00053 0.00017 -0.00036 2.09205 A7 2.09490 -0.00003 0.00001 0.00010 0.00012 2.09502 A8 2.09862 0.00000 0.00145 0.00024 0.00168 2.10030 A9 2.08914 0.00003 -0.00143 -0.00035 -0.00178 2.08735 A10 2.08006 0.00001 -0.00002 0.00002 0.00000 2.08006 A11 2.11861 -0.00005 -0.00034 -0.00028 -0.00062 2.11799 A12 2.08406 0.00003 0.00034 0.00026 0.00061 2.08466 A13 2.10217 -0.00003 -0.00008 -0.00009 -0.00017 2.10200 A14 2.09276 -0.00001 -0.00018 0.00009 -0.00008 2.09268 A15 2.08822 0.00004 0.00025 0.00000 0.00025 2.08847 A16 2.09724 0.00004 -0.00004 0.00013 0.00009 2.09733 A17 2.09373 -0.00007 -0.00031 -0.00010 -0.00041 2.09332 A18 2.09222 0.00004 0.00035 -0.00003 0.00032 2.09253 A19 1.96464 -0.00002 -0.00023 -0.00008 -0.00032 1.96432 A20 1.90300 -0.00007 0.00106 -0.00117 -0.00011 1.90289 A21 1.97552 0.00012 -0.00041 0.00068 0.00027 1.97578 A22 1.91458 0.00006 0.00110 0.00048 0.00157 1.91615 A23 1.90346 -0.00007 -0.00058 -0.00033 -0.00091 1.90255 A24 1.79472 -0.00003 -0.00091 0.00049 -0.00042 1.79430 A25 1.91358 -0.00003 0.00193 0.00015 0.00208 1.91567 A26 1.95255 0.00003 -0.00058 0.00031 -0.00026 1.95228 A27 2.00084 -0.00005 0.00002 -0.00091 -0.00090 1.99994 A28 1.83158 -0.00001 -0.00037 -0.00026 -0.00063 1.83095 A29 1.88961 0.00011 0.00014 0.00078 0.00093 1.89053 A30 1.86695 -0.00006 -0.00123 0.00000 -0.00122 1.86572 A31 2.07273 0.00016 0.00056 0.00039 0.00094 2.07368 A32 1.77987 -0.00005 -0.00091 -0.00049 -0.00140 1.77846 A33 1.80309 -0.00004 0.00070 0.00016 0.00087 1.80396 A34 1.90778 0.00000 0.00079 -0.00041 0.00039 1.90817 D1 -0.01266 0.00000 -0.00001 -0.00010 -0.00011 -0.01277 D2 3.12714 0.00000 -0.00017 -0.00011 -0.00028 3.12686 D3 3.13472 0.00000 -0.00020 -0.00011 -0.00031 3.13441 D4 -0.00866 -0.00001 -0.00037 -0.00012 -0.00049 -0.00915 D5 0.01056 0.00000 0.00052 0.00004 0.00056 0.01112 D6 -3.13284 0.00000 0.00053 0.00021 0.00074 -3.13210 D7 -3.13682 0.00000 0.00071 0.00006 0.00077 -3.13605 D8 0.00296 0.00001 0.00073 0.00022 0.00095 0.00391 D9 -0.00027 0.00000 -0.00077 0.00023 -0.00054 -0.00081 D10 3.10626 0.00000 0.00018 -0.00013 0.00005 3.10632 D11 -3.14007 0.00001 -0.00060 0.00024 -0.00036 -3.14043 D12 -0.03353 0.00000 0.00034 -0.00012 0.00023 -0.03330 D13 0.01513 -0.00001 0.00102 -0.00029 0.00072 0.01585 D14 -3.09388 0.00000 0.00161 -0.00034 0.00127 -3.09261 D15 -3.09160 0.00000 0.00002 0.00005 0.00007 -3.09153 D16 0.08258 0.00001 0.00061 0.00000 0.00062 0.08319 D17 1.85260 0.00001 -0.00208 0.00271 0.00063 1.85323 D18 -2.30181 0.00003 -0.00010 0.00243 0.00234 -2.29948 D19 -0.31587 0.00002 -0.00079 0.00269 0.00190 -0.31397 D20 -1.32393 0.00000 -0.00111 0.00237 0.00126 -1.32267 D21 0.80484 0.00002 0.00087 0.00209 0.00296 0.80780 D22 2.79078 0.00002 0.00018 0.00234 0.00253 2.79330 D23 -0.01726 0.00001 -0.00051 0.00024 -0.00027 -0.01753 D24 3.13319 0.00000 -0.00026 -0.00002 -0.00029 3.13291 D25 3.09240 0.00000 -0.00111 0.00027 -0.00083 3.09157 D26 -0.04033 -0.00001 -0.00086 0.00001 -0.00085 -0.04117 D27 1.51178 0.00000 -0.00105 -0.00278 -0.00382 1.50795 D28 -2.74695 0.00000 -0.00064 -0.00283 -0.00346 -2.75041 D29 -0.61742 -0.00009 -0.00272 -0.00327 -0.00599 -0.62341 D30 -1.59716 0.00001 -0.00045 -0.00282 -0.00326 -1.60043 D31 0.42730 0.00001 -0.00003 -0.00287 -0.00290 0.42440 D32 2.55683 -0.00008 -0.00212 -0.00331 -0.00543 2.55140 D33 0.00449 0.00000 -0.00026 -0.00011 -0.00037 0.00412 D34 -3.13529 -0.00001 -0.00027 -0.00027 -0.00055 -3.13584 D35 3.13724 0.00000 -0.00050 0.00015 -0.00036 3.13689 D36 -0.00254 -0.00001 -0.00052 -0.00001 -0.00053 -0.00307 D37 -1.13568 0.00004 -0.00017 -0.00099 -0.00115 -1.13683 D38 1.02309 0.00001 0.00096 -0.00156 -0.00060 1.02249 D39 3.04644 -0.00006 0.00030 -0.00148 -0.00118 3.04526 D40 0.28679 0.00021 0.00341 0.00381 0.00722 0.29401 D41 2.26640 0.00017 0.00418 0.00326 0.00744 2.27384 D42 -1.85539 0.00019 0.00078 0.00366 0.00444 -1.85096 D43 0.12422 0.00015 0.00155 0.00310 0.00465 0.12887 D44 2.46223 0.00017 0.00173 0.00360 0.00532 2.46755 D45 -1.84134 0.00014 0.00250 0.00304 0.00554 -1.83580 D46 0.57006 -0.00008 -0.00258 -0.00166 -0.00424 0.56582 D47 -1.33037 -0.00001 -0.00324 -0.00148 -0.00472 -1.33509 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.016424 0.001800 NO RMS Displacement 0.003194 0.001200 NO Predicted change in Energy=-4.588357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.756840 -0.052483 0.687535 2 6 0 -4.711298 -0.927528 0.389276 3 6 0 -3.444862 -0.429142 0.054402 4 6 0 -3.221870 0.960314 0.016470 5 6 0 -4.277369 1.833252 0.336552 6 6 0 -5.535698 1.329398 0.667054 7 1 0 -2.059349 -1.431262 -1.299875 8 1 0 -6.740361 -0.443996 0.940514 9 1 0 -4.880530 -2.003535 0.418855 10 6 0 -2.307884 -1.370755 -0.222398 11 6 0 -1.909813 1.521246 -0.394073 12 1 0 -4.115728 2.909591 0.318890 13 1 0 -6.348203 2.013574 0.908212 14 1 0 -1.875704 1.626998 -1.501776 15 8 0 -1.157520 -0.944287 0.517498 16 1 0 -2.484016 -2.394242 0.165568 17 1 0 -1.760362 2.546352 -0.005582 18 8 0 0.329163 0.390604 -1.093047 19 16 0 -0.452801 0.529833 0.137641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395643 0.000000 3 C 2.426514 1.401567 0.000000 4 C 2.811078 2.433378 1.407747 0.000000 5 C 2.422399 2.795170 2.427159 1.406610 0.000000 6 C 1.399613 2.418782 2.799892 2.431724 1.395167 7 H 4.418402 3.184308 2.181275 2.967130 4.272536 8 H 1.088390 2.157489 3.412583 3.899451 3.408365 9 H 2.155623 1.089635 2.161638 3.420156 3.884779 10 C 3.802777 2.519324 1.501990 2.515216 3.802231 11 C 4.294894 3.802427 2.522205 1.484818 2.497295 12 H 3.406322 3.883701 3.415721 2.165668 1.088552 13 H 2.160324 3.405705 3.889118 3.417384 2.155843 14 H 4.762032 4.259375 3.018552 2.135814 3.031499 15 O 4.688067 3.556130 2.389930 2.853082 4.181019 16 H 4.058036 2.676206 2.190251 3.437980 4.595329 17 H 4.817281 4.575127 3.419752 2.156852 2.638351 18 O 6.356590 5.416734 4.028882 3.763700 5.034395 19 S 5.364169 4.507995 3.143087 2.804950 4.045466 6 7 8 9 10 6 C 0.000000 7 H 4.855415 0.000000 8 H 2.161230 5.282605 0.000000 9 H 3.405772 3.352699 2.482592 0.000000 10 C 4.301247 1.107425 4.675264 2.725825 0.000000 11 C 3.782834 3.091949 5.383074 4.680821 2.924313 12 H 2.152799 5.068738 4.303679 4.973300 4.677890 13 H 1.089228 5.927631 2.488871 4.304729 5.390374 14 H 4.264732 3.070414 5.823974 5.089063 3.287873 15 O 4.935630 2.086453 5.621151 3.872019 1.432710 16 H 4.840427 1.804217 4.745574 2.441328 1.108632 17 H 4.023255 4.193567 5.885377 5.533269 3.961126 18 O 6.194827 3.011140 7.403384 5.929473 3.288531 19 S 5.172564 2.914334 6.412983 5.108993 2.680148 11 12 13 14 15 11 C 0.000000 12 H 2.702199 0.000000 13 H 4.651627 2.476709 0.000000 14 H 1.113262 3.158730 5.095167 0.000000 15 O 2.734184 4.862388 5.987051 3.347351 0.000000 16 H 3.996743 5.551273 5.908663 4.395503 1.996450 17 H 1.106392 2.405198 4.708201 1.759862 3.580725 18 O 2.603830 5.300559 7.157254 2.560697 2.566324 19 S 1.840790 4.371858 6.127889 2.432306 1.677483 16 17 18 19 16 H 0.000000 17 H 4.996242 0.000000 18 O 4.153728 3.193109 0.000000 19 S 3.560453 2.407609 1.464734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.170589 0.473286 0.042788 2 6 0 2.050839 1.291141 -0.115615 3 6 0 0.769819 0.728789 -0.200090 4 6 0 0.606987 -0.667559 -0.126256 5 6 0 1.740164 -1.481662 0.051781 6 6 0 3.012210 -0.914404 0.133071 7 1 0 -0.870420 1.598643 -1.345050 8 1 0 4.164025 0.914044 0.101189 9 1 0 2.173570 2.372373 -0.171996 10 6 0 -0.439298 1.611053 -0.325065 11 6 0 -0.729000 -1.298426 -0.274005 12 1 0 1.626951 -2.562248 0.118587 13 1 0 3.884172 -1.553571 0.265609 14 1 0 -0.946661 -1.470817 -1.352085 15 8 0 -1.426059 1.188319 0.623753 16 1 0 -0.246274 2.661386 -0.027394 17 1 0 -0.763282 -2.303386 0.187497 18 8 0 -3.103399 -0.292042 -0.633657 19 16 0 -2.117518 -0.329996 0.448952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233795 0.6879869 0.5672820 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1648347165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000088 0.000127 Ang= -0.02 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) = -0.788826348767E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9977 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 0.000053923 -0.000060651 -0.000015668 2 6 -0.000008532 -0.000059551 0.000059182 3 6 0.000051150 0.000235660 -0.000195154 4 6 -0.000057928 0.000227583 0.000068280 5 6 -0.000036798 -0.000010576 0.000045222 6 6 0.000109989 0.000035167 -0.000020849 7 1 0.000037179 0.000001696 0.000020812 8 1 0.000003302 0.000027466 0.000003413 9 1 -0.000012736 0.000037960 0.000010859 10 6 -0.000130558 -0.000189505 0.000131533 11 6 0.000257829 -0.000071182 0.000052833 12 1 0.000005253 -0.000053147 -0.000008761 13 1 -0.000003217 -0.000028109 -0.000006304 14 1 -0.000213402 -0.000204812 -0.000023325 15 8 0.000065591 -0.000169903 -0.000208081 16 1 -0.000010253 -0.000177891 -0.000042612 17 1 0.000100736 0.000139618 -0.000121485 18 8 0.000524344 0.000102503 -0.000741103 19 16 -0.000735872 0.000217674 0.000991206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991206 RMS 0.000228975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892867 RMS 0.000115273 Search for a local minimum. Step number 39 out of a maximum of 111 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 33 34 35 36 37 38 39 DE= -7.03D-06 DEPred=-4.59D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 4.0829D+00 6.2100D-02 Trust test= 1.53D+00 RLast= 2.07D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 0 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00519 0.00671 0.01845 0.01934 0.01953 Eigenvalues --- 0.02021 0.02072 0.02124 0.02155 0.02207 Eigenvalues --- 0.02294 0.04004 0.04799 0.05396 0.06929 Eigenvalues --- 0.07735 0.09074 0.11424 0.11745 0.12532 Eigenvalues --- 0.12989 0.14060 0.15468 0.15925 0.16000 Eigenvalues --- 0.16142 0.17841 0.21678 0.22008 0.22873 Eigenvalues --- 0.24331 0.25515 0.29652 0.32517 0.33604 Eigenvalues --- 0.33675 0.33704 0.33840 0.36342 0.37652 Eigenvalues --- 0.38252 0.39518 0.40817 0.42317 0.43037 Eigenvalues --- 0.43952 0.48446 0.49871 0.55821 0.68540 Eigenvalues --- 0.86214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.39120427D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86659 -0.67673 -0.33084 0.15110 -0.01011 Iteration 1 RMS(Cart)= 0.00470267 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 -0.00007 -0.00037 0.00008 -0.00030 2.63709 R2 2.64489 0.00000 0.00029 -0.00006 0.00023 2.64512 R3 2.05676 -0.00001 -0.00001 0.00000 -0.00001 2.05675 R4 2.64858 0.00000 0.00006 -0.00008 -0.00002 2.64856 R5 2.05911 -0.00004 0.00002 0.00001 0.00003 2.05914 R6 2.66026 0.00009 0.00002 0.00007 0.00009 2.66035 R7 2.83835 0.00012 -0.00041 0.00044 0.00003 2.83838 R8 2.65811 -0.00008 0.00022 0.00003 0.00025 2.65836 R9 2.80590 -0.00008 -0.00036 -0.00025 -0.00060 2.80529 R10 2.63648 -0.00010 -0.00030 0.00003 -0.00026 2.63622 R11 2.05707 -0.00005 -0.00002 0.00002 0.00000 2.05707 R12 2.05834 -0.00002 -0.00008 0.00002 -0.00007 2.05828 R13 2.09273 -0.00001 0.00038 -0.00004 0.00035 2.09307 R14 2.70743 0.00004 -0.00195 -0.00003 -0.00198 2.70545 R15 2.09501 0.00015 0.00078 0.00003 0.00081 2.09582 R16 2.10376 0.00000 -0.00099 -0.00024 -0.00123 2.10253 R17 2.09078 0.00010 0.00104 0.00001 0.00105 2.09183 R18 3.47859 -0.00017 0.00077 0.00037 0.00113 3.47972 R19 3.16998 0.00019 -0.00057 0.00009 -0.00048 3.16950 R20 2.76795 0.00089 -0.00040 -0.00031 -0.00072 2.76723 A1 2.09156 0.00002 0.00011 0.00004 0.00015 2.09171 A2 2.09567 0.00002 0.00032 0.00002 0.00033 2.09600 A3 2.09594 -0.00004 -0.00042 -0.00006 -0.00048 2.09546 A4 2.10021 -0.00003 -0.00011 -0.00005 -0.00016 2.10005 A5 2.09092 -0.00001 0.00052 0.00002 0.00054 2.09147 A6 2.09205 0.00004 -0.00041 0.00003 -0.00038 2.09167 A7 2.09502 -0.00002 0.00006 0.00003 0.00010 2.09512 A8 2.10030 -0.00013 0.00128 0.00019 0.00147 2.10177 A9 2.08735 0.00015 -0.00132 -0.00024 -0.00157 2.08579 A10 2.08006 0.00001 0.00001 0.00001 0.00003 2.08009 A11 2.11799 -0.00004 -0.00041 -0.00043 -0.00085 2.11714 A12 2.08466 0.00002 0.00038 0.00042 0.00081 2.08547 A13 2.10200 -0.00002 -0.00015 -0.00005 -0.00020 2.10180 A14 2.09268 -0.00001 -0.00011 -0.00002 -0.00014 2.09255 A15 2.08847 0.00002 0.00026 0.00007 0.00033 2.08881 A16 2.09733 0.00003 0.00006 0.00002 0.00008 2.09741 A17 2.09332 -0.00004 -0.00043 -0.00004 -0.00047 2.09285 A18 2.09253 0.00001 0.00037 0.00002 0.00039 2.09292 A19 1.96432 -0.00002 -0.00041 -0.00033 -0.00074 1.96358 A20 1.90289 -0.00016 0.00044 0.00025 0.00069 1.90357 A21 1.97578 0.00015 0.00015 0.00003 0.00019 1.97597 A22 1.91615 0.00001 0.00140 -0.00010 0.00130 1.91746 A23 1.90255 -0.00006 -0.00099 -0.00014 -0.00113 1.90142 A24 1.79430 0.00008 -0.00051 0.00033 -0.00018 1.79412 A25 1.91567 -0.00013 0.00192 0.00017 0.00210 1.91776 A26 1.95228 0.00006 -0.00040 0.00054 0.00014 1.95242 A27 1.99994 -0.00003 -0.00070 -0.00062 -0.00135 1.99859 A28 1.83095 0.00002 -0.00072 -0.00008 -0.00080 1.83015 A29 1.89053 0.00012 0.00108 0.00017 0.00125 1.89179 A30 1.86572 -0.00003 -0.00120 -0.00014 -0.00134 1.86439 A31 2.07368 0.00002 0.00173 0.00042 0.00214 2.07581 A32 1.77846 0.00009 -0.00115 0.00018 -0.00100 1.77746 A33 1.80396 -0.00013 0.00103 -0.00038 0.00065 1.80461 A34 1.90817 0.00002 0.00011 0.00078 0.00089 1.90906 D1 -0.01277 0.00000 -0.00016 0.00002 -0.00014 -0.01290 D2 3.12686 0.00000 -0.00020 -0.00016 -0.00036 3.12650 D3 3.13441 0.00000 -0.00040 0.00002 -0.00037 3.13404 D4 -0.00915 0.00000 -0.00043 -0.00016 -0.00059 -0.00975 D5 0.01112 -0.00001 0.00065 -0.00019 0.00046 0.01159 D6 -3.13210 -0.00001 0.00074 -0.00013 0.00061 -3.13149 D7 -3.13605 0.00000 0.00089 -0.00019 0.00070 -3.13535 D8 0.00391 0.00000 0.00098 -0.00014 0.00085 0.00475 D9 -0.00081 0.00001 -0.00053 0.00022 -0.00031 -0.00112 D10 3.10632 0.00000 0.00019 -0.00048 -0.00029 3.10603 D11 -3.14043 0.00001 -0.00050 0.00041 -0.00009 -3.14052 D12 -0.03330 0.00000 0.00022 -0.00029 -0.00007 -0.03337 D13 0.01585 -0.00002 0.00074 -0.00030 0.00043 0.01628 D14 -3.09261 -0.00002 0.00134 -0.00038 0.00096 -3.09165 D15 -3.09153 0.00000 -0.00003 0.00039 0.00035 -3.09118 D16 0.08319 0.00000 0.00057 0.00031 0.00088 0.08407 D17 1.85323 0.00007 -0.00118 0.00171 0.00053 1.85377 D18 -2.29948 -0.00003 0.00064 0.00155 0.00218 -2.29729 D19 -0.31397 0.00005 0.00037 0.00213 0.00250 -0.31147 D20 -1.32267 0.00006 -0.00043 0.00102 0.00059 -1.32208 D21 0.80780 -0.00005 0.00138 0.00086 0.00224 0.81004 D22 2.79330 0.00003 0.00111 0.00144 0.00255 2.79586 D23 -0.01753 0.00001 -0.00025 0.00014 -0.00011 -0.01764 D24 3.13291 0.00001 -0.00030 0.00027 -0.00004 3.13287 D25 3.09157 0.00001 -0.00086 0.00020 -0.00066 3.09091 D26 -0.04117 0.00001 -0.00091 0.00033 -0.00059 -0.04176 D27 1.50795 -0.00002 -0.00266 -0.00328 -0.00595 1.50201 D28 -2.75041 -0.00004 -0.00259 -0.00295 -0.00554 -2.75595 D29 -0.62341 -0.00005 -0.00504 -0.00319 -0.00823 -0.63164 D30 -1.60043 -0.00002 -0.00205 -0.00335 -0.00540 -1.60583 D31 0.42440 -0.00004 -0.00197 -0.00302 -0.00499 0.41941 D32 2.55140 -0.00005 -0.00443 -0.00326 -0.00769 2.54371 D33 0.00412 0.00000 -0.00044 0.00011 -0.00034 0.00378 D34 -3.13584 0.00000 -0.00054 0.00005 -0.00048 -3.13632 D35 3.13689 0.00000 -0.00039 -0.00002 -0.00041 3.13647 D36 -0.00307 0.00000 -0.00048 -0.00007 -0.00056 -0.00363 D37 -1.13683 0.00017 0.00104 0.00176 0.00281 -1.13402 D38 1.02249 0.00005 0.00173 0.00145 0.00319 1.02568 D39 3.04526 0.00003 0.00093 0.00143 0.00237 3.04763 D40 0.29401 0.00011 0.00692 0.00463 0.01155 0.30556 D41 2.27384 0.00012 0.00697 0.00541 0.01238 2.28622 D42 -1.85096 0.00021 0.00409 0.00471 0.00881 -1.84215 D43 0.12887 0.00022 0.00415 0.00549 0.00964 0.13851 D44 2.46755 0.00014 0.00499 0.00480 0.00979 2.47734 D45 -1.83580 0.00015 0.00505 0.00557 0.01062 -1.82518 D46 0.56582 -0.00005 -0.00532 -0.00409 -0.00942 0.55640 D47 -1.33509 0.00004 -0.00599 -0.00402 -0.01001 -1.34510 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.024843 0.001800 NO RMS Displacement 0.004706 0.001200 NO Predicted change in Energy=-5.398400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.756926 -0.052231 0.689528 2 6 0 -4.712327 -0.927661 0.389835 3 6 0 -3.446139 -0.429655 0.053506 4 6 0 -3.222658 0.959761 0.015218 5 6 0 -4.277393 1.833221 0.336968 6 6 0 -5.535230 1.329690 0.669248 7 1 0 -2.061255 -1.428809 -1.303017 8 1 0 -6.740545 -0.442934 0.943358 9 1 0 -4.881461 -2.003698 0.419467 10 6 0 -2.308401 -1.369893 -0.224944 11 6 0 -1.911071 1.518904 -0.398099 12 1 0 -4.115183 2.909471 0.319033 13 1 0 -6.347317 2.013674 0.912192 14 1 0 -1.874706 1.619446 -1.505561 15 8 0 -1.158823 -0.945123 0.515125 16 1 0 -2.483879 -2.394817 0.160741 17 1 0 -1.761733 2.546537 -0.014695 18 8 0 0.338584 0.396964 -1.079901 19 16 0 -0.454580 0.531087 0.143716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395486 0.000000 3 C 2.426254 1.401556 0.000000 4 C 2.810931 2.433477 1.407795 0.000000 5 C 2.422446 2.795430 2.427333 1.406742 0.000000 6 C 1.399737 2.418857 2.799773 2.431581 1.395029 7 H 4.418505 3.185135 2.180910 2.965108 4.271026 8 H 1.088386 2.157548 3.412495 3.899297 3.408182 9 H 2.155829 1.089652 2.161409 3.420107 3.885055 10 C 3.803264 2.520393 1.502008 2.514126 3.801659 11 C 4.294415 3.801783 2.521362 1.484498 2.497719 12 H 3.406503 3.883963 3.415829 2.165704 1.088553 13 H 2.160117 3.405511 3.888963 3.417425 2.155929 14 H 4.762830 4.258213 3.016440 2.136569 3.035378 15 O 4.687241 3.555755 2.389689 2.852701 4.180480 16 H 4.059577 2.677875 2.190732 3.438046 4.596091 17 H 4.817789 4.575991 3.420467 2.157094 2.638377 18 O 6.363010 5.424615 4.036340 3.768086 5.037618 19 S 5.362187 4.507431 3.143341 2.804021 4.043118 6 7 8 9 10 6 C 0.000000 7 H 4.854652 0.000000 8 H 2.161045 5.283361 0.000000 9 H 3.406065 3.354253 2.483272 0.000000 10 C 4.301133 1.107608 4.676332 2.727199 0.000000 11 C 3.782798 3.087142 5.382576 4.679782 2.921130 12 H 2.152879 5.066591 4.303594 4.973580 4.676893 13 H 1.089194 5.926903 2.488076 4.304741 5.390218 14 H 4.267691 3.060667 5.824689 5.086599 3.280887 15 O 4.934720 2.086619 5.620604 3.871404 1.431664 16 H 4.841619 1.803987 4.747793 2.443014 1.109060 17 H 4.023403 4.189614 5.885861 5.534062 3.959984 18 O 6.199289 3.023649 7.410335 5.938026 3.295339 19 S 5.169811 2.918157 6.411045 5.108665 2.680725 11 12 13 14 15 11 C 0.000000 12 H 2.702974 0.000000 13 H 4.652090 2.477238 0.000000 14 H 1.112611 3.164340 5.099529 0.000000 15 O 2.733365 4.861729 5.986035 3.342555 0.000000 16 H 3.994699 5.551728 5.909791 4.388845 1.995739 17 H 1.106946 2.404542 4.708571 1.759245 3.582722 18 O 2.604717 5.301485 7.161247 2.564040 2.566618 19 S 1.841389 4.368920 6.124784 2.433393 1.677230 16 17 18 19 16 H 0.000000 17 H 4.996924 0.000000 18 O 4.159270 3.188520 0.000000 19 S 3.560795 2.407443 1.464355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171075 0.471421 0.046302 2 6 0 2.052689 1.290475 -0.114157 3 6 0 0.771350 0.729347 -0.201702 4 6 0 0.606968 -0.666940 -0.129263 5 6 0 1.738986 -1.482381 0.051052 6 6 0 3.011169 -0.916271 0.135763 7 1 0 -0.866872 1.598036 -1.349733 8 1 0 4.165029 0.910716 0.106790 9 1 0 2.176112 2.371693 -0.169602 10 6 0 -0.438023 1.611017 -0.328599 11 6 0 -0.729395 -1.295165 -0.281588 12 1 0 1.624374 -2.562883 0.116823 13 1 0 3.882461 -1.555837 0.270479 14 1 0 -0.948588 -1.461524 -1.359634 15 8 0 -1.425219 1.190017 0.618959 16 1 0 -0.245663 2.662290 -0.032222 17 1 0 -0.765418 -2.303237 0.174287 18 8 0 -3.109993 -0.294985 -0.623553 19 16 0 -2.115541 -0.329284 0.450795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249800 0.6877422 0.5670606 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1517041406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000107 0.000204 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) = -0.788909095969E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 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 -0.000027911 0.000032390 -0.000005776 2 6 0.000144657 -0.000175901 0.000047302 3 6 0.000131960 0.000388107 -0.000186031 4 6 -0.000293190 0.000214172 -0.000001115 5 6 0.000120151 -0.000036924 0.000009469 6 6 0.000046514 -0.000045916 0.000007540 7 1 0.000100856 0.000053339 0.000106564 8 1 0.000010548 -0.000007913 0.000016679 9 1 -0.000049610 0.000051511 0.000012812 10 6 -0.000650690 -0.000668540 -0.000211303 11 6 0.000618283 0.000281334 0.000514327 12 1 -0.000007071 -0.000057807 -0.000002102 13 1 -0.000001103 0.000013724 -0.000022280 14 1 -0.000247380 -0.000282676 -0.000220414 15 8 0.000475657 -0.000154412 0.000126545 16 1 -0.000033706 -0.000028108 -0.000069088 17 1 0.000028187 -0.000042050 -0.000221861 18 8 0.000598292 0.000102080 -0.000913129 19 16 -0.000964445 0.000363589 0.001011861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011861 RMS 0.000321413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077725 RMS 0.000156935 Search for a local minimum. Step number 40 out of a maximum of 111 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 33 34 35 36 37 38 39 40 DE= -8.27D-06 DEPred=-5.40D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 4.0829D+00 1.0361D-01 Trust test= 1.53D+00 RLast= 3.45D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 ITU= 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00310 0.00520 0.01809 0.01929 0.01959 Eigenvalues --- 0.02023 0.02073 0.02124 0.02156 0.02209 Eigenvalues --- 0.02294 0.04015 0.04821 0.05533 0.07017 Eigenvalues --- 0.07940 0.09089 0.11406 0.11629 0.12427 Eigenvalues --- 0.12847 0.14127 0.15533 0.15931 0.15999 Eigenvalues --- 0.16144 0.17803 0.21738 0.22010 0.22788 Eigenvalues --- 0.23458 0.25032 0.28718 0.33436 0.33671 Eigenvalues --- 0.33691 0.33838 0.35102 0.36667 0.37770 Eigenvalues --- 0.38191 0.39348 0.40518 0.42344 0.43898 Eigenvalues --- 0.45416 0.48448 0.49791 0.55607 0.68013 Eigenvalues --- 0.92052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.67507694D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.18796 -2.79923 0.07375 0.64056 -0.10304 Iteration 1 RMS(Cart)= 0.01102503 RMS(Int)= 0.00008140 Iteration 2 RMS(Cart)= 0.00009939 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 0.00001 -0.00035 0.00006 -0.00029 2.63680 R2 2.64512 -0.00002 0.00025 0.00002 0.00028 2.64540 R3 2.05675 0.00000 -0.00003 0.00000 -0.00002 2.05673 R4 2.64856 -0.00002 -0.00003 -0.00020 -0.00023 2.64832 R5 2.05914 -0.00004 -0.00003 -0.00008 -0.00011 2.05904 R6 2.66035 0.00011 0.00018 0.00013 0.00030 2.66065 R7 2.83838 0.00013 0.00057 -0.00029 0.00029 2.83868 R8 2.65836 -0.00018 0.00016 -0.00030 -0.00014 2.65822 R9 2.80529 0.00004 -0.00099 0.00010 -0.00090 2.80440 R10 2.63622 -0.00003 -0.00040 0.00011 -0.00029 2.63593 R11 2.05707 -0.00006 -0.00010 -0.00009 -0.00019 2.05688 R12 2.05828 0.00000 -0.00009 0.00001 -0.00007 2.05821 R13 2.09307 -0.00008 0.00031 -0.00013 0.00018 2.09325 R14 2.70545 0.00054 -0.00219 0.00024 -0.00194 2.70351 R15 2.09582 0.00001 0.00113 -0.00023 0.00090 2.09672 R16 2.10253 0.00019 -0.00155 0.00012 -0.00143 2.10110 R17 2.09183 -0.00011 0.00139 -0.00017 0.00122 2.09304 R18 3.47972 -0.00029 0.00122 -0.00012 0.00108 3.48080 R19 3.16950 0.00033 -0.00025 0.00037 0.00012 3.16962 R20 2.76723 0.00108 -0.00048 -0.00016 -0.00064 2.76659 A1 2.09171 0.00000 0.00023 0.00002 0.00025 2.09196 A2 2.09600 -0.00001 0.00048 -0.00015 0.00033 2.09633 A3 2.09546 0.00001 -0.00071 0.00013 -0.00058 2.09488 A4 2.10005 -0.00004 -0.00032 -0.00013 -0.00046 2.09959 A5 2.09147 -0.00004 0.00056 -0.00004 0.00052 2.09199 A6 2.09167 0.00008 -0.00025 0.00018 -0.00007 2.09160 A7 2.09512 -0.00001 0.00012 0.00009 0.00021 2.09533 A8 2.10177 -0.00025 0.00150 0.00031 0.00184 2.10362 A9 2.08579 0.00026 -0.00165 -0.00040 -0.00209 2.08370 A10 2.08009 0.00002 0.00013 0.00010 0.00024 2.08033 A11 2.11714 -0.00004 -0.00158 -0.00067 -0.00230 2.11483 A12 2.08547 0.00002 0.00142 0.00059 0.00205 2.08752 A13 2.10180 0.00000 -0.00035 -0.00015 -0.00050 2.10130 A14 2.09255 0.00000 -0.00018 0.00020 0.00002 2.09257 A15 2.08881 0.00000 0.00053 -0.00005 0.00049 2.08929 A16 2.09741 0.00003 0.00019 0.00007 0.00026 2.09767 A17 2.09285 0.00000 -0.00069 0.00009 -0.00060 2.09225 A18 2.09292 -0.00003 0.00051 -0.00017 0.00034 2.09326 A19 1.96358 0.00002 -0.00110 0.00032 -0.00078 1.96279 A20 1.90357 -0.00024 0.00026 -0.00102 -0.00079 1.90279 A21 1.97597 0.00015 0.00091 0.00024 0.00117 1.97714 A22 1.91746 -0.00003 0.00129 -0.00006 0.00124 1.91870 A23 1.90142 -0.00003 -0.00162 0.00025 -0.00138 1.90004 A24 1.79412 0.00014 0.00047 0.00025 0.00072 1.79484 A25 1.91776 -0.00022 0.00170 0.00021 0.00193 1.91970 A26 1.95242 0.00008 0.00100 0.00040 0.00143 1.95385 A27 1.99859 -0.00003 -0.00234 -0.00132 -0.00374 1.99485 A28 1.83015 0.00005 -0.00086 -0.00040 -0.00127 1.82888 A29 1.89179 0.00011 0.00208 0.00033 0.00244 1.89422 A30 1.86439 0.00002 -0.00150 0.00086 -0.00060 1.86378 A31 2.07581 -0.00011 0.00262 0.00075 0.00332 2.07914 A32 1.77746 0.00021 -0.00091 -0.00023 -0.00124 1.77622 A33 1.80461 -0.00019 -0.00023 0.00041 0.00019 1.80481 A34 1.90906 0.00003 0.00220 -0.00095 0.00127 1.91033 D1 -0.01290 0.00000 -0.00013 -0.00038 -0.00051 -0.01342 D2 3.12650 0.00001 -0.00064 0.00027 -0.00037 3.12612 D3 3.13404 0.00000 -0.00036 -0.00027 -0.00063 3.13340 D4 -0.00975 0.00001 -0.00086 0.00037 -0.00050 -0.01024 D5 0.01159 -0.00001 0.00011 0.00025 0.00036 0.01195 D6 -3.13149 -0.00001 0.00042 0.00008 0.00050 -3.13099 D7 -3.13535 -0.00001 0.00034 0.00014 0.00048 -3.13487 D8 0.00475 -0.00001 0.00065 -0.00002 0.00062 0.00538 D9 -0.00112 0.00002 0.00029 0.00031 0.00060 -0.00051 D10 3.10603 0.00002 -0.00086 0.00028 -0.00059 3.10544 D11 -3.14052 0.00001 0.00079 -0.00033 0.00046 -3.14006 D12 -0.03337 0.00001 -0.00036 -0.00036 -0.00073 -0.03410 D13 0.01628 -0.00003 -0.00042 -0.00012 -0.00053 0.01576 D14 -3.09165 -0.00003 0.00023 -0.00054 -0.00031 -3.09196 D15 -3.09118 -0.00002 0.00067 -0.00010 0.00058 -3.09060 D16 0.08407 -0.00002 0.00132 -0.00052 0.00079 0.08486 D17 1.85377 0.00013 0.00371 0.00358 0.00730 1.86107 D18 -2.29729 -0.00007 0.00480 0.00300 0.00780 -2.28950 D19 -0.31147 0.00004 0.00605 0.00280 0.00885 -0.30262 D20 -1.32208 0.00013 0.00260 0.00356 0.00615 -1.31593 D21 0.81004 -0.00007 0.00369 0.00297 0.00665 0.81669 D22 2.79586 0.00003 0.00493 0.00278 0.00771 2.80357 D23 -0.01764 0.00002 0.00040 -0.00001 0.00038 -0.01726 D24 3.13287 0.00001 0.00050 -0.00019 0.00031 3.13319 D25 3.09091 0.00002 -0.00030 0.00038 0.00008 3.09099 D26 -0.04176 0.00001 -0.00019 0.00021 0.00002 -0.04174 D27 1.50201 -0.00007 -0.01023 -0.00562 -0.01585 1.48615 D28 -2.75595 -0.00009 -0.00964 -0.00574 -0.01536 -2.77130 D29 -0.63164 -0.00003 -0.01260 -0.00527 -0.01785 -0.64949 D30 -1.60583 -0.00006 -0.00956 -0.00604 -0.01560 -1.62143 D31 0.41941 -0.00009 -0.00896 -0.00616 -0.01511 0.40430 D32 2.54371 -0.00003 -0.01193 -0.00569 -0.01760 2.52611 D33 0.00378 0.00000 -0.00024 -0.00005 -0.00029 0.00349 D34 -3.13632 0.00000 -0.00055 0.00011 -0.00043 -3.13675 D35 3.13647 0.00001 -0.00035 0.00012 -0.00023 3.13624 D36 -0.00363 0.00001 -0.00066 0.00029 -0.00037 -0.00400 D37 -1.13402 0.00024 0.00429 0.00074 0.00505 -1.12897 D38 1.02568 0.00008 0.00394 0.00042 0.00436 1.03004 D39 3.04763 0.00010 0.00287 0.00080 0.00368 3.05131 D40 0.30556 0.00001 0.01745 0.00740 0.02484 0.33040 D41 2.28622 0.00005 0.01943 0.00642 0.02584 2.31206 D42 -1.84215 0.00022 0.01527 0.00778 0.02307 -1.81908 D43 0.13851 0.00027 0.01726 0.00681 0.02407 0.16258 D44 2.47734 0.00010 0.01602 0.00768 0.02370 2.50104 D45 -1.82518 0.00015 0.01800 0.00670 0.02470 -1.80049 D46 0.55640 -0.00002 -0.01385 -0.00529 -0.01915 0.53725 D47 -1.34510 0.00009 -0.01394 -0.00531 -0.01925 -1.36435 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.057743 0.001800 NO RMS Displacement 0.011043 0.001200 NO Predicted change in Energy=-5.068252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.756383 -0.051743 0.694743 2 6 0 -4.713615 -0.927847 0.391378 3 6 0 -3.448649 -0.430216 0.050441 4 6 0 -3.224451 0.959238 0.011940 5 6 0 -4.277322 1.833418 0.337495 6 6 0 -5.533948 1.330203 0.674150 7 1 0 -2.062479 -1.421079 -1.310291 8 1 0 -6.739603 -0.441371 0.951692 9 1 0 -4.882876 -2.003793 0.421497 10 6 0 -2.310201 -1.368674 -0.231916 11 6 0 -1.913235 1.514427 -0.406156 12 1 0 -4.114401 2.909450 0.319084 13 1 0 -6.345076 2.014027 0.920555 14 1 0 -1.872475 1.599925 -1.513971 15 8 0 -1.163165 -0.947422 0.512111 16 1 0 -2.485369 -2.396939 0.146318 17 1 0 -1.764756 2.548148 -0.037194 18 8 0 0.356987 0.410265 -1.049344 19 16 0 -0.460030 0.533913 0.159184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.425696 1.401433 0.000000 4 C 2.810513 2.433654 1.407953 0.000000 5 C 2.422618 2.796040 2.427579 1.406668 0.000000 6 C 1.399884 2.419027 2.799386 2.431032 1.394873 7 H 4.420426 3.188649 2.180566 2.960470 4.267608 8 H 1.088373 2.157600 3.412148 3.898864 3.408039 9 H 2.155964 1.089595 2.161211 3.420185 3.885608 10 C 3.803836 2.521750 1.502162 2.512866 3.800946 11 C 4.293559 3.800381 2.519448 1.484024 2.498735 12 H 3.406742 3.884473 3.415958 2.165566 1.088451 13 H 2.159851 3.405336 3.888536 3.417084 2.155966 14 H 4.763524 4.253476 3.008851 2.136989 3.043967 15 O 4.683294 3.552557 2.388322 2.852091 4.178700 16 H 4.062050 2.680181 2.192054 3.439219 4.598214 17 H 4.819570 4.578426 3.422548 2.158184 2.638981 18 O 6.374056 5.438496 4.049544 3.775499 5.042371 19 S 5.355480 4.503737 3.142167 2.800822 4.036363 6 7 8 9 10 6 C 0.000000 7 H 4.853726 0.000000 8 H 2.160812 5.286954 0.000000 9 H 3.406356 3.360548 2.483890 0.000000 10 C 4.300865 1.107702 4.677651 2.729282 0.000000 11 C 3.782930 3.075213 5.381703 4.677783 2.915513 12 H 2.152953 5.061495 4.303473 4.974033 4.675584 13 H 1.089155 5.925982 2.487086 4.304645 5.389905 14 H 4.273992 3.033818 5.825403 5.078911 3.263104 15 O 4.931286 2.086688 5.616581 3.867865 1.430638 16 H 4.843968 1.803566 4.750935 2.445061 1.109538 17 H 4.024452 4.179017 5.887633 5.536537 3.959410 18 O 6.206435 3.045609 7.422333 5.953757 3.308581 19 S 5.161774 2.923901 6.404084 5.105911 2.682524 11 12 13 14 15 11 C 0.000000 12 H 2.705031 0.000000 13 H 4.653061 2.477794 0.000000 14 H 1.111856 3.178235 5.109066 0.000000 15 O 2.732494 4.860300 5.982409 3.331232 0.000000 16 H 3.991410 5.553500 5.912140 4.371169 1.995778 17 H 1.107591 2.403810 4.709767 1.758295 3.589242 18 O 2.605144 5.302059 7.167302 2.569372 2.567552 19 S 1.841962 4.361556 6.115897 2.435330 1.677293 16 17 18 19 16 H 0.000000 17 H 5.000685 0.000000 18 O 4.170011 3.177544 0.000000 19 S 3.562592 2.407907 1.464018 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.170941 0.467763 0.055164 2 6 0 2.055181 1.289120 -0.110376 3 6 0 0.773701 0.730027 -0.206482 4 6 0 0.606536 -0.666232 -0.136837 5 6 0 1.735882 -1.484068 0.048734 6 6 0 3.008189 -0.919929 0.141761 7 1 0 -0.862394 1.594292 -1.360218 8 1 0 4.165526 0.904702 0.121798 9 1 0 2.180394 2.370204 -0.163269 10 6 0 -0.435474 1.611519 -0.338237 11 6 0 -0.730933 -1.288708 -0.298162 12 1 0 1.618878 -2.564357 0.112079 13 1 0 3.877944 -1.560572 0.280910 14 1 0 -0.952980 -1.438125 -1.377325 15 8 0 -1.422335 1.194089 0.609698 16 1 0 -0.244059 2.664934 -0.047117 17 1 0 -0.770644 -2.304355 0.141885 18 8 0 -3.122432 -0.300999 -0.601379 19 16 0 -2.109916 -0.328025 0.455707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4265877 0.6877511 0.5669713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1432853591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 -0.000262 0.000416 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) = -0.789098538101E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 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 -0.000144614 0.000192712 0.000032182 2 6 0.000265323 -0.000261218 -0.000021488 3 6 0.000211628 0.000399353 -0.000140160 4 6 -0.000488260 0.000111644 -0.000069240 5 6 0.000265657 -0.000048861 -0.000013181 6 6 -0.000109944 -0.000168752 0.000048392 7 1 0.000160868 0.000084381 0.000162913 8 1 0.000010464 -0.000047673 0.000032355 9 1 -0.000074128 0.000029146 0.000016725 10 6 -0.001160232 -0.000941564 -0.000588753 11 6 0.000912899 0.000709944 0.000992580 12 1 -0.000011619 -0.000010555 0.000005206 13 1 -0.000005706 0.000062461 -0.000033544 14 1 -0.000197250 -0.000353164 -0.000448403 15 8 0.000992631 -0.000180308 0.000498253 16 1 -0.000040830 0.000232928 -0.000053758 17 1 -0.000075583 -0.000312835 -0.000317151 18 8 0.000646606 0.000085538 -0.000987441 19 16 -0.001157910 0.000416821 0.000884514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160232 RMS 0.000446462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168745 RMS 0.000204344 Search for a local minimum. Step number 41 out of a maximum of 111 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 33 34 35 36 37 38 39 40 41 DE= -1.89D-05 DEPred=-5.07D-06 R= 3.74D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 4.0829D+00 2.3942D-01 Trust test= 3.74D+00 RLast= 7.98D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 ITU= 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00121 0.00535 0.01789 0.01927 0.01955 Eigenvalues --- 0.02026 0.02069 0.02125 0.02156 0.02208 Eigenvalues --- 0.02294 0.04029 0.04823 0.05662 0.07056 Eigenvalues --- 0.07737 0.08895 0.10872 0.11735 0.12385 Eigenvalues --- 0.13052 0.14109 0.15584 0.15917 0.15999 Eigenvalues --- 0.16167 0.17746 0.21427 0.21934 0.22164 Eigenvalues --- 0.22980 0.24870 0.28060 0.33421 0.33669 Eigenvalues --- 0.33691 0.33837 0.34659 0.36947 0.37903 Eigenvalues --- 0.38040 0.39507 0.40364 0.42154 0.43916 Eigenvalues --- 0.47675 0.48461 0.50646 0.54531 0.67399 Eigenvalues --- 1.01565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-5.81923929D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.33408 -5.47340 0.65244 2.13591 -0.64903 Iteration 1 RMS(Cart)= 0.02746660 RMS(Int)= 0.00049246 Iteration 2 RMS(Cart)= 0.00059394 RMS(Int)= 0.00011166 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63680 0.00017 0.00009 0.00019 0.00030 2.63709 R2 2.64540 -0.00005 0.00017 -0.00018 0.00003 2.64543 R3 2.05673 0.00002 -0.00002 0.00003 0.00001 2.05673 R4 2.64832 0.00001 -0.00084 0.00025 -0.00061 2.64771 R5 2.05904 -0.00002 -0.00035 0.00015 -0.00020 2.05884 R6 2.66065 0.00007 0.00071 -0.00007 0.00061 2.66126 R7 2.83868 0.00010 0.00111 -0.00018 0.00099 2.83967 R8 2.65822 -0.00017 -0.00092 -0.00014 -0.00108 2.65713 R9 2.80440 0.00021 -0.00123 -0.00026 -0.00153 2.80287 R10 2.63593 0.00013 0.00002 0.00009 0.00012 2.63605 R11 2.05688 -0.00001 -0.00044 0.00015 -0.00029 2.05658 R12 2.05821 0.00004 0.00003 -0.00001 0.00002 2.05823 R13 2.09325 -0.00013 -0.00039 0.00005 -0.00033 2.09292 R14 2.70351 0.00103 -0.00062 0.00030 -0.00024 2.70328 R15 2.09672 -0.00023 0.00032 -0.00018 0.00014 2.09687 R16 2.10110 0.00041 -0.00131 0.00037 -0.00094 2.10016 R17 2.09304 -0.00041 0.00064 -0.00061 0.00003 2.09307 R18 3.48080 -0.00036 0.00074 0.00056 0.00121 3.48201 R19 3.16962 0.00036 0.00170 -0.00008 0.00162 3.17125 R20 2.76659 0.00117 -0.00106 0.00048 -0.00058 2.76601 A1 2.09196 -0.00002 0.00036 0.00013 0.00051 2.09247 A2 2.09633 -0.00003 0.00000 0.00000 -0.00001 2.09632 A3 2.09488 0.00006 -0.00036 -0.00013 -0.00050 2.09438 A4 2.09959 -0.00002 -0.00087 -0.00014 -0.00105 2.09854 A5 2.09199 -0.00007 0.00021 0.00011 0.00033 2.09232 A6 2.09160 0.00009 0.00066 0.00003 0.00072 2.09232 A7 2.09533 -0.00001 0.00041 -0.00014 0.00028 2.09561 A8 2.10362 -0.00028 0.00186 0.00112 0.00316 2.10678 A9 2.08370 0.00028 -0.00238 -0.00098 -0.00356 2.08014 A10 2.08033 0.00003 0.00060 0.00027 0.00093 2.08127 A11 2.11483 -0.00009 -0.00492 -0.00155 -0.00675 2.10808 A12 2.08752 0.00005 0.00435 0.00127 0.00585 2.09338 A13 2.10130 0.00002 -0.00096 -0.00014 -0.00116 2.10013 A14 2.09257 0.00000 0.00043 -0.00014 0.00032 2.09289 A15 2.08929 -0.00002 0.00053 0.00028 0.00084 2.09014 A16 2.09767 0.00000 0.00047 0.00003 0.00051 2.09818 A17 2.09225 0.00005 -0.00041 -0.00007 -0.00048 2.09177 A18 2.09326 -0.00005 -0.00007 0.00004 -0.00003 2.09323 A19 1.96279 0.00005 -0.00092 0.00044 -0.00051 1.96228 A20 1.90279 -0.00016 -0.00245 0.00083 -0.00174 1.90105 A21 1.97714 0.00006 0.00207 -0.00048 0.00167 1.97881 A22 1.91870 -0.00010 -0.00007 -0.00009 -0.00014 1.91856 A23 1.90004 0.00004 -0.00100 0.00031 -0.00071 1.89934 A24 1.79484 0.00011 0.00264 -0.00114 0.00156 1.79640 A25 1.91970 -0.00027 0.00141 0.00025 0.00179 1.92148 A26 1.95385 0.00006 0.00421 0.00063 0.00499 1.95884 A27 1.99485 0.00004 -0.00847 -0.00077 -0.00971 1.98514 A28 1.82888 0.00009 -0.00222 0.00069 -0.00159 1.82730 A29 1.89422 0.00003 0.00383 -0.00098 0.00293 1.89715 A30 1.86378 0.00006 0.00178 0.00026 0.00226 1.86604 A31 2.07914 -0.00034 0.00639 -0.00130 0.00474 2.08388 A32 1.77622 0.00031 -0.00070 0.00021 -0.00114 1.77508 A33 1.80481 -0.00022 -0.00049 -0.00106 -0.00145 1.80335 A34 1.91033 0.00005 0.00114 0.00123 0.00249 1.91282 D1 -0.01342 0.00002 -0.00134 0.00125 -0.00010 -0.01352 D2 3.12612 0.00002 -0.00007 -0.00058 -0.00067 3.12546 D3 3.13340 0.00001 -0.00112 0.00115 0.00003 3.13343 D4 -0.01024 0.00002 0.00015 -0.00067 -0.00053 -0.01077 D5 0.01195 -0.00002 0.00009 -0.00074 -0.00065 0.01130 D6 -3.13099 -0.00002 -0.00011 -0.00022 -0.00032 -3.13131 D7 -3.13487 -0.00002 -0.00013 -0.00064 -0.00078 -3.13565 D8 0.00538 -0.00002 -0.00033 -0.00013 -0.00045 0.00492 D9 -0.00051 0.00001 0.00250 -0.00116 0.00133 0.00082 D10 3.10544 0.00003 -0.00130 -0.00097 -0.00231 3.10313 D11 -3.14006 0.00001 0.00123 0.00066 0.00190 -3.13816 D12 -0.03410 0.00002 -0.00257 0.00085 -0.00174 -0.03585 D13 0.01576 -0.00003 -0.00237 0.00057 -0.00178 0.01397 D14 -3.09196 -0.00002 -0.00353 0.00062 -0.00293 -3.09489 D15 -3.09060 -0.00004 0.00130 0.00034 0.00167 -3.08894 D16 0.08486 -0.00003 0.00014 0.00038 0.00052 0.08538 D17 1.86107 0.00015 0.01968 0.00251 0.02222 1.88328 D18 -2.28950 -0.00006 0.01725 0.00327 0.02048 -2.26902 D19 -0.30262 0.00001 0.02014 0.00212 0.02226 -0.28036 D20 -1.31593 0.00016 0.01596 0.00272 0.01868 -1.29725 D21 0.81669 -0.00005 0.01353 0.00348 0.01695 0.83364 D22 2.80357 0.00002 0.01642 0.00233 0.01873 2.82230 D23 -0.01726 0.00002 0.00113 -0.00007 0.00104 -0.01622 D24 3.13319 0.00001 0.00093 -0.00019 0.00072 3.13390 D25 3.09099 0.00001 0.00209 -0.00017 0.00193 3.09293 D26 -0.04174 0.00001 0.00188 -0.00029 0.00161 -0.04013 D27 1.48615 -0.00012 -0.03606 -0.00735 -0.04342 1.44274 D28 -2.77130 -0.00015 -0.03538 -0.00596 -0.04123 -2.81254 D29 -0.64949 0.00001 -0.03608 -0.00571 -0.04167 -0.69116 D30 -1.62143 -0.00012 -0.03715 -0.00729 -0.04448 -1.66591 D31 0.40430 -0.00014 -0.03647 -0.00590 -0.04229 0.36201 D32 2.52611 0.00002 -0.03717 -0.00565 -0.04273 2.48338 D33 0.00349 0.00000 0.00001 0.00015 0.00017 0.00366 D34 -3.13675 0.00000 0.00020 -0.00037 -0.00015 -3.13690 D35 3.13624 0.00001 0.00022 0.00027 0.00049 3.13674 D36 -0.00400 0.00001 0.00041 -0.00024 0.00017 -0.00383 D37 -1.12897 0.00024 0.01421 0.00044 0.01478 -1.11419 D38 1.03004 0.00013 0.01138 0.00149 0.01290 1.04294 D39 3.05131 0.00018 0.01155 0.00122 0.01283 3.06414 D40 0.33040 -0.00011 0.05218 0.00740 0.05958 0.38998 D41 2.31206 -0.00002 0.05301 0.00845 0.06139 2.37345 D42 -1.81908 0.00018 0.05334 0.00835 0.06179 -1.75729 D43 0.16258 0.00027 0.05416 0.00940 0.06360 0.22618 D44 2.50104 0.00004 0.05326 0.00788 0.06114 2.56218 D45 -1.80049 0.00013 0.05408 0.00894 0.06296 -1.73753 D46 0.53725 -0.00001 -0.04225 -0.00568 -0.04800 0.48925 D47 -1.36435 0.00008 -0.04177 -0.00501 -0.04672 -1.41107 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.142875 0.001800 NO RMS Displacement 0.027564 0.001200 NO Predicted change in Energy=-1.479578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754634 -0.050412 0.707942 2 6 0 -4.715905 -0.927929 0.394255 3 6 0 -3.454330 -0.430642 0.041774 4 6 0 -3.229093 0.958983 0.003607 5 6 0 -4.277216 1.834297 0.338816 6 6 0 -5.531113 1.331355 0.686155 7 1 0 -2.062197 -1.400579 -1.327866 8 1 0 -6.735902 -0.438799 0.974085 9 1 0 -4.885864 -2.003613 0.425917 10 6 0 -2.314952 -1.365887 -0.250126 11 6 0 -1.917638 1.503971 -0.424171 12 1 0 -4.113023 2.909970 0.319917 13 1 0 -6.339656 2.015374 0.940436 14 1 0 -1.865573 1.547043 -1.533471 15 8 0 -1.172079 -0.954793 0.505659 16 1 0 -2.491420 -2.400591 0.109720 17 1 0 -1.771620 2.551446 -0.095130 18 8 0 0.396571 0.444157 -0.973738 19 16 0 -0.475402 0.540579 0.197935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395490 0.000000 3 C 2.424820 1.401110 0.000000 4 C 2.809506 2.433856 1.408278 0.000000 5 C 2.423045 2.797394 2.428029 1.406094 0.000000 6 C 1.399899 2.419532 2.798730 2.429780 1.394938 7 H 4.427364 3.198635 2.180533 2.949915 4.260113 8 H 1.088377 2.157739 3.411449 3.897863 3.408177 9 H 2.156222 1.089489 2.161272 3.420558 3.886849 10 C 3.805230 2.524205 1.502687 2.510987 3.799804 11 C 4.291890 3.796611 2.514210 1.483212 2.501774 12 H 3.407244 3.885673 3.416275 2.165118 1.088296 13 H 2.159578 3.405571 3.887892 3.416024 2.156014 14 H 4.764514 4.238633 2.986099 2.137197 3.066594 15 O 4.675321 3.545678 2.387172 2.854102 4.177168 16 H 4.065682 2.682914 2.193743 3.441244 4.601720 17 H 4.824830 4.584142 3.426821 2.160998 2.642086 18 O 6.396090 5.467306 4.077496 3.790209 5.049710 19 S 5.336634 4.491873 3.137143 2.792067 4.018375 6 7 8 9 10 6 C 0.000000 7 H 4.853156 0.000000 8 H 2.160525 5.297879 0.000000 9 H 3.406770 3.378240 2.484305 0.000000 10 C 4.300631 1.107526 4.680062 2.733737 0.000000 11 C 3.784154 3.045320 5.380069 4.672918 2.902453 12 H 2.153400 5.049942 4.303683 4.975120 4.673431 13 H 1.089166 5.925419 2.486184 4.304707 5.389676 14 H 4.290623 2.961320 5.826793 5.056533 3.214666 15 O 4.925467 2.086349 5.607298 3.859868 1.430513 16 H 4.847621 1.803028 4.755142 2.447639 1.109614 17 H 4.028996 4.150009 5.893121 5.542434 3.957869 18 O 6.219309 3.094188 7.446193 5.987882 3.339495 19 S 5.140418 2.934975 6.383999 5.096770 2.686878 11 12 13 14 15 11 C 0.000000 12 H 2.711129 0.000000 13 H 4.655957 2.478556 0.000000 14 H 1.111356 3.216155 5.133904 0.000000 15 O 2.732391 4.860045 5.976184 3.301238 0.000000 16 H 3.982445 5.556603 5.916060 4.321525 1.996938 17 H 1.107607 2.404781 4.714523 1.756837 3.607507 18 O 2.603995 5.300021 7.177015 2.578169 2.570280 19 S 1.842602 4.342946 6.092274 2.437890 1.678151 16 17 18 19 16 H 0.000000 17 H 5.008268 0.000000 18 O 4.196065 3.148599 0.000000 19 S 3.566874 2.410322 1.463712 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169481 0.459310 0.077847 2 6 0 2.059460 1.285865 -0.101185 3 6 0 0.778279 0.731045 -0.218916 4 6 0 0.605457 -0.665169 -0.155927 5 6 0 1.728143 -1.488112 0.042672 6 6 0 3.000693 -0.928158 0.156336 7 1 0 -0.855117 1.583969 -1.384790 8 1 0 4.164634 0.892030 0.161444 9 1 0 2.189251 2.366618 -0.147137 10 6 0 -0.429747 1.613138 -0.362624 11 6 0 -0.735210 -1.273087 -0.337494 12 1 0 1.606107 -2.568010 0.100255 13 1 0 3.866409 -1.571984 0.305698 14 1 0 -0.964725 -1.375111 -1.420096 15 8 0 -1.417599 1.205453 0.588327 16 1 0 -0.238681 2.670168 -0.084372 17 1 0 -0.784025 -2.306265 0.058680 18 8 0 -3.148325 -0.317437 -0.548219 19 16 0 -2.094737 -0.325283 0.467824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4271788 0.6882617 0.5671648 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1266671456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000210 -0.000593 0.000884 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) = -0.789493335715E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9977 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 -0.000193192 0.000265507 0.000029364 2 6 0.000313083 -0.000205571 -0.000058977 3 6 0.000327391 0.000035939 0.000007116 4 6 -0.000564038 -0.000045130 -0.000118004 5 6 0.000322407 -0.000009366 -0.000031278 6 6 -0.000261270 -0.000226309 0.000095741 7 1 0.000169657 0.000060392 0.000142670 8 1 0.000005714 -0.000077198 0.000029129 9 1 -0.000069418 -0.000003526 -0.000009537 10 6 -0.001359169 -0.000671861 -0.000775248 11 6 0.000961899 0.000924645 0.001162920 12 1 -0.000021575 0.000057356 0.000011868 13 1 -0.000005953 0.000090270 -0.000032991 14 1 -0.000063403 -0.000311702 -0.000551432 15 8 0.001057134 -0.000178352 0.000624702 16 1 -0.000001522 0.000424741 0.000046922 17 1 -0.000180508 -0.000484110 -0.000275777 18 8 0.000655811 -0.000021728 -0.000880960 19 16 -0.001093047 0.000376005 0.000583774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359169 RMS 0.000466281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097307 RMS 0.000207157 Search for a local minimum. Step number 42 out of a maximum of 111 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 33 34 35 36 37 38 39 40 41 42 DE= -3.95D-05 DEPred=-1.48D-06 R= 2.67D+01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.0829D+00 6.1164D-01 Trust test= 2.67D+01 RLast= 2.04D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 ITU= 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00091 0.00522 0.01782 0.01928 0.01955 Eigenvalues --- 0.02026 0.02070 0.02125 0.02156 0.02206 Eigenvalues --- 0.02294 0.04054 0.04853 0.05736 0.07039 Eigenvalues --- 0.07347 0.08831 0.10546 0.11741 0.12289 Eigenvalues --- 0.13102 0.14071 0.15535 0.15905 0.15999 Eigenvalues --- 0.16172 0.17681 0.20806 0.21927 0.22137 Eigenvalues --- 0.22950 0.24837 0.27859 0.33386 0.33665 Eigenvalues --- 0.33690 0.33833 0.34146 0.36846 0.37858 Eigenvalues --- 0.37942 0.39578 0.40292 0.42388 0.43965 Eigenvalues --- 0.47469 0.48459 0.51402 0.54273 0.67012 Eigenvalues --- 0.94837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-5.29570868D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95963 -2.40023 1.42176 -0.22639 0.24523 Iteration 1 RMS(Cart)= 0.01021103 RMS(Int)= 0.00008787 Iteration 2 RMS(Cart)= 0.00008269 RMS(Int)= 0.00005121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 0.00025 0.00078 -0.00013 0.00064 2.63774 R2 2.64543 -0.00005 -0.00043 0.00010 -0.00035 2.64508 R3 2.05673 0.00003 0.00005 0.00001 0.00006 2.05679 R4 2.64771 -0.00001 -0.00025 -0.00011 -0.00035 2.64736 R5 2.05884 0.00001 -0.00005 -0.00003 -0.00008 2.05875 R6 2.66126 0.00005 0.00014 0.00016 0.00031 2.66157 R7 2.83967 -0.00016 0.00062 -0.00083 -0.00025 2.83942 R8 2.65713 -0.00005 -0.00089 0.00017 -0.00070 2.65643 R9 2.80287 0.00038 -0.00007 0.00049 0.00043 2.80330 R10 2.63605 0.00027 0.00060 0.00006 0.00065 2.63670 R11 2.05658 0.00005 -0.00001 0.00004 0.00003 2.05662 R12 2.05823 0.00005 0.00015 -0.00001 0.00014 2.05837 R13 2.09292 -0.00010 -0.00067 0.00007 -0.00060 2.09232 R14 2.70328 0.00106 0.00306 -0.00023 0.00281 2.70608 R15 2.09687 -0.00038 -0.00135 0.00006 -0.00128 2.09558 R16 2.10016 0.00054 0.00142 0.00037 0.00179 2.10195 R17 2.09307 -0.00056 -0.00198 -0.00004 -0.00202 2.09105 R18 3.48201 -0.00032 -0.00070 -0.00080 -0.00146 3.48056 R19 3.17125 0.00026 0.00154 0.00007 0.00161 3.17286 R20 2.76601 0.00110 0.00054 0.00082 0.00136 2.76737 A1 2.09247 -0.00002 0.00009 0.00008 0.00017 2.09264 A2 2.09632 -0.00006 -0.00056 -0.00010 -0.00065 2.09567 A3 2.09438 0.00008 0.00046 0.00001 0.00048 2.09486 A4 2.09854 0.00002 -0.00031 0.00011 -0.00018 2.09836 A5 2.09232 -0.00008 -0.00057 0.00004 -0.00055 2.09178 A6 2.09232 0.00005 0.00088 -0.00014 0.00073 2.09304 A7 2.09561 -0.00001 -0.00006 -0.00017 -0.00023 2.09538 A8 2.10678 -0.00019 -0.00006 -0.00007 -0.00022 2.10656 A9 2.08014 0.00020 0.00006 0.00028 0.00044 2.08058 A10 2.08127 0.00004 0.00054 0.00014 0.00065 2.08192 A11 2.10808 -0.00012 -0.00299 -0.00021 -0.00305 2.10503 A12 2.09338 0.00008 0.00249 0.00008 0.00244 2.09582 A13 2.10013 0.00001 -0.00034 -0.00013 -0.00044 2.09969 A14 2.09289 0.00003 0.00030 0.00020 0.00049 2.09338 A15 2.09014 -0.00004 0.00004 -0.00008 -0.00005 2.09008 A16 2.09818 -0.00004 0.00010 -0.00006 0.00003 2.09822 A17 2.09177 0.00009 0.00051 0.00005 0.00056 2.09232 A18 2.09323 -0.00006 -0.00061 0.00001 -0.00059 2.09264 A19 1.96228 0.00010 0.00073 0.00068 0.00143 1.96371 A20 1.90105 0.00000 -0.00052 0.00024 -0.00022 1.90082 A21 1.97881 -0.00006 -0.00015 -0.00013 -0.00033 1.97848 A22 1.91856 -0.00015 -0.00233 -0.00005 -0.00241 1.91615 A23 1.89934 0.00010 0.00155 0.00027 0.00182 1.90116 A24 1.79640 0.00000 0.00057 -0.00117 -0.00061 1.79579 A25 1.92148 -0.00022 -0.00162 -0.00034 -0.00202 1.91946 A26 1.95884 0.00001 0.00279 -0.00023 0.00250 1.96133 A27 1.98514 0.00009 -0.00368 -0.00018 -0.00365 1.98149 A28 1.82730 0.00009 0.00048 -0.00016 0.00035 1.82764 A29 1.89715 -0.00007 -0.00095 0.00013 -0.00092 1.89624 A30 1.86604 0.00010 0.00336 0.00081 0.00411 1.87014 A31 2.08388 -0.00039 -0.00051 0.00114 0.00072 2.08460 A32 1.77508 0.00026 0.00106 -0.00004 0.00130 1.77638 A33 1.80335 -0.00009 -0.00189 0.00099 -0.00094 1.80241 A34 1.91282 0.00002 0.00045 -0.00085 -0.00048 1.91234 D1 -0.01352 0.00001 0.00067 -0.00086 -0.00019 -0.01371 D2 3.12546 0.00003 -0.00003 0.00071 0.00069 3.12615 D3 3.13343 0.00000 0.00103 -0.00076 0.00027 3.13370 D4 -0.01077 0.00003 0.00034 0.00081 0.00115 -0.00962 D5 0.01130 -0.00001 -0.00128 0.00086 -0.00042 0.01088 D6 -3.13131 -0.00002 -0.00122 0.00033 -0.00089 -3.13220 D7 -3.13565 -0.00001 -0.00165 0.00077 -0.00088 -3.13653 D8 0.00492 -0.00002 -0.00158 0.00023 -0.00135 0.00357 D9 0.00082 0.00000 0.00055 0.00005 0.00060 0.00142 D10 3.10313 0.00005 -0.00137 0.00142 0.00006 3.10319 D11 -3.13816 -0.00002 0.00124 -0.00152 -0.00028 -3.13844 D12 -0.03585 0.00003 -0.00067 -0.00015 -0.00082 -0.03667 D13 0.01397 -0.00002 -0.00113 0.00075 -0.00039 0.01358 D14 -3.09489 -0.00001 -0.00269 0.00060 -0.00208 -3.09697 D15 -3.08894 -0.00005 0.00075 -0.00059 0.00016 -3.08878 D16 0.08538 -0.00005 -0.00081 -0.00074 -0.00153 0.08385 D17 1.88328 0.00009 0.01064 -0.00213 0.00849 1.89178 D18 -2.26902 -0.00004 0.00781 -0.00158 0.00623 -2.26279 D19 -0.28036 -0.00008 0.00809 -0.00293 0.00515 -0.27521 D20 -1.29725 0.00013 0.00874 -0.00078 0.00794 -1.28931 D21 0.83364 0.00000 0.00591 -0.00023 0.00568 0.83932 D22 2.82230 -0.00004 0.00619 -0.00159 0.00460 2.82690 D23 -0.01622 0.00001 0.00052 -0.00075 -0.00022 -0.01644 D24 3.13390 0.00001 0.00031 -0.00027 0.00004 3.13394 D25 3.09293 0.00001 0.00195 -0.00061 0.00136 3.09428 D26 -0.04013 0.00000 0.00174 -0.00013 0.00162 -0.03852 D27 1.44274 -0.00014 -0.01778 -0.00084 -0.01857 1.42416 D28 -2.81254 -0.00015 -0.01649 -0.00139 -0.01791 -2.83045 D29 -0.69116 0.00005 -0.01264 -0.00063 -0.01330 -0.70446 D30 -1.66591 -0.00013 -0.01930 -0.00099 -0.02025 -1.68615 D31 0.36201 -0.00015 -0.01802 -0.00154 -0.01958 0.34243 D32 2.48338 0.00006 -0.01417 -0.00077 -0.01497 2.46841 D33 0.00366 0.00000 0.00068 -0.00006 0.00063 0.00429 D34 -3.13690 0.00001 0.00062 0.00048 0.00109 -3.13581 D35 3.13674 0.00000 0.00090 -0.00054 0.00037 3.13711 D36 -0.00383 0.00001 0.00083 0.00000 0.00083 -0.00300 D37 -1.11419 0.00010 0.00714 0.00231 0.00936 -1.10483 D38 1.04294 0.00013 0.00618 0.00328 0.00943 1.05237 D39 3.06414 0.00018 0.00725 0.00297 0.01017 3.07431 D40 0.38998 -0.00019 0.01940 0.00231 0.02179 0.41176 D41 2.37345 -0.00011 0.01963 0.00171 0.02141 2.39486 D42 -1.75729 0.00008 0.02480 0.00278 0.02757 -1.72972 D43 0.22618 0.00016 0.02504 0.00218 0.02720 0.25338 D44 2.56218 -0.00004 0.02305 0.00250 0.02558 2.58776 D45 -1.73753 0.00004 0.02328 0.00190 0.02520 -1.71233 D46 0.48925 0.00001 -0.01725 -0.00309 -0.02029 0.46896 D47 -1.41107 -0.00002 -0.01576 -0.00389 -0.01966 -1.43073 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.051381 0.001800 NO RMS Displacement 0.010223 0.001200 NO Predicted change in Energy=-3.610347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753749 -0.049887 0.712541 2 6 0 -4.715893 -0.927616 0.395069 3 6 0 -3.455709 -0.430172 0.038602 4 6 0 -3.230796 0.959685 0.000935 5 6 0 -4.277175 1.835014 0.339973 6 6 0 -5.530373 1.331715 0.690687 7 1 0 -2.061691 -1.394311 -1.334243 8 1 0 -6.733879 -0.438943 0.982008 9 1 0 -4.886630 -2.003145 0.426359 10 6 0 -2.317551 -1.365405 -0.257389 11 6 0 -1.918356 1.501087 -0.429163 12 1 0 -4.113065 2.910723 0.321409 13 1 0 -6.338038 2.016131 0.947001 14 1 0 -1.862596 1.524833 -1.539817 15 8 0 -1.173504 -0.959028 0.501973 16 1 0 -2.495380 -2.400684 0.098011 17 1 0 -1.774213 2.553121 -0.117920 18 8 0 0.409439 0.457591 -0.946548 19 16 0 -0.481884 0.543224 0.212232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395830 0.000000 3 C 2.424830 1.400922 0.000000 4 C 2.809076 2.433672 1.408442 0.000000 5 C 2.423207 2.797791 2.428312 1.405722 0.000000 6 C 1.399714 2.419782 2.798873 2.429448 1.395283 7 H 4.430360 3.202048 2.181181 2.948017 4.259097 8 H 1.088408 2.157676 3.411230 3.897468 3.408590 9 H 2.156157 1.089446 2.161512 3.420692 3.887205 10 C 3.805103 2.523768 1.502556 2.511333 3.799954 11 C 4.291765 3.795283 2.512374 1.483442 2.503418 12 H 3.407352 3.886088 3.416677 2.165098 1.088314 13 H 2.159814 3.406117 3.888111 3.415563 2.156025 14 H 4.763814 4.230791 2.975140 2.136652 3.075713 15 O 4.674347 3.544141 2.388066 2.857438 4.179197 16 H 4.064586 2.681203 2.192870 3.441270 4.601573 17 H 4.827217 4.586085 3.428114 2.162128 2.643891 18 O 6.402734 5.476109 4.086320 3.794883 5.051414 19 S 5.328664 4.485938 3.133893 2.788298 4.011144 6 7 8 9 10 6 C 0.000000 7 H 4.854205 0.000000 8 H 2.160677 5.301612 0.000000 9 H 3.406695 3.383884 2.483507 0.000000 10 C 4.300643 1.107210 4.679572 2.733933 0.000000 11 C 3.785422 3.036946 5.379999 4.671425 2.899248 12 H 2.153694 5.048033 4.304106 4.975492 4.673773 13 H 1.089241 5.926410 2.487028 4.304909 5.389773 14 H 4.297095 2.933138 5.826269 5.045518 3.194539 15 O 4.925995 2.085674 5.605238 3.857875 1.431998 16 H 4.846984 1.803392 4.753394 2.446206 1.108934 17 H 4.031676 4.140568 5.895810 5.544631 3.958474 18 O 6.223022 3.112287 7.453194 5.999037 3.351825 19 S 5.132044 2.939629 6.375316 5.092311 2.689440 11 12 13 14 15 11 C 0.000000 12 H 2.714255 0.000000 13 H 4.657541 2.478339 0.000000 14 H 1.112306 3.232563 5.143463 0.000000 15 O 2.733859 4.862982 5.976791 3.288361 0.000000 16 H 3.979282 5.556785 5.915662 4.300299 1.997226 17 H 1.106537 2.406474 4.717087 1.756980 3.616671 18 O 2.602922 5.298926 7.179347 2.579364 2.571134 19 S 1.841831 4.336179 6.083082 2.437128 1.679003 16 17 18 19 16 H 0.000000 17 H 5.010678 0.000000 18 O 4.206996 3.137867 0.000000 19 S 3.568446 2.412219 1.464432 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168554 0.456490 0.086035 2 6 0 2.060012 1.284632 -0.097424 3 6 0 0.779228 0.731095 -0.223017 4 6 0 0.605219 -0.665257 -0.162777 5 6 0 1.725529 -1.489669 0.040457 6 6 0 2.998274 -0.930791 0.161252 7 1 0 -0.853065 1.582116 -1.393031 8 1 0 4.163375 0.888784 0.175951 9 1 0 2.191746 2.365190 -0.141392 10 6 0 -0.427029 1.614579 -0.371585 11 6 0 -0.737201 -1.267953 -0.350571 12 1 0 1.602378 -2.569570 0.095906 13 1 0 3.862483 -1.576157 0.313206 14 1 0 -0.969250 -1.348413 -1.435423 15 8 0 -1.417993 1.210848 0.580050 16 1 0 -0.234805 2.671233 -0.095416 17 1 0 -0.788728 -2.307259 0.025742 18 8 0 -3.156490 -0.324446 -0.529559 19 16 0 -2.088361 -0.324744 0.472269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255209 0.6885966 0.5672851 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1049073982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000194 0.000249 Ang= 0.04 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) = -0.789658517059E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9977 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 -0.000088761 0.000147338 0.000041993 2 6 0.000080675 -0.000045647 -0.000088552 3 6 0.000174263 -0.000077372 0.000021876 4 6 -0.000208178 0.000004516 0.000000167 5 6 0.000173661 -0.000033431 -0.000044467 6 6 -0.000141920 -0.000114558 0.000029154 7 1 0.000048804 0.000010669 0.000042162 8 1 -0.000002996 -0.000031557 0.000010863 9 1 -0.000022245 -0.000027325 0.000011202 10 6 -0.000451954 -0.000028426 -0.000322035 11 6 0.000274429 0.000296597 0.000404146 12 1 -0.000003482 0.000032145 0.000011231 13 1 0.000005116 0.000031843 -0.000003671 14 1 -0.000003312 -0.000113869 -0.000215965 15 8 0.000344695 -0.000047031 0.000231490 16 1 0.000011843 0.000134228 0.000061173 17 1 -0.000077660 -0.000213320 -0.000080719 18 8 0.000255361 -0.000013813 -0.000344239 19 16 -0.000368339 0.000089012 0.000234191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451954 RMS 0.000164170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428623 RMS 0.000076888 Search for a local minimum. Step number 43 out of a maximum of 111 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 33 34 35 36 37 38 39 40 41 42 43 DE= -1.65D-05 DEPred=-3.61D-06 R= 4.58D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 4.0829D+00 2.5164D-01 Trust test= 4.58D+00 RLast= 8.39D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00119 0.00521 0.01798 0.01928 0.01957 Eigenvalues --- 0.02022 0.02072 0.02128 0.02156 0.02200 Eigenvalues --- 0.02295 0.04088 0.04670 0.04992 0.06767 Eigenvalues --- 0.07211 0.08694 0.10530 0.11747 0.11933 Eigenvalues --- 0.12981 0.14123 0.15369 0.15907 0.15999 Eigenvalues --- 0.16158 0.17670 0.20757 0.21969 0.22387 Eigenvalues --- 0.23020 0.24879 0.26523 0.33145 0.33569 Eigenvalues --- 0.33682 0.33702 0.33847 0.36141 0.37367 Eigenvalues --- 0.38024 0.39242 0.40274 0.41368 0.42866 Eigenvalues --- 0.44360 0.48446 0.50328 0.54647 0.57693 Eigenvalues --- 0.68843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.13629671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32353 -0.20760 -0.73059 0.97394 -0.35929 Iteration 1 RMS(Cart)= 0.00181023 RMS(Int)= 0.00003232 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00003219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 0.00013 0.00031 0.00005 0.00036 2.63810 R2 2.64508 -0.00005 -0.00020 -0.00001 -0.00022 2.64486 R3 2.05679 0.00002 0.00003 0.00002 0.00005 2.05685 R4 2.64736 0.00003 -0.00005 0.00007 0.00002 2.64738 R5 2.05875 0.00003 0.00003 0.00005 0.00008 2.05883 R6 2.66157 -0.00003 0.00002 -0.00006 -0.00003 2.66154 R7 2.83942 -0.00013 -0.00013 -0.00031 -0.00047 2.83895 R8 2.65643 -0.00006 -0.00018 -0.00019 -0.00036 2.65607 R9 2.80330 0.00010 0.00030 0.00002 0.00034 2.80363 R10 2.63670 0.00013 0.00031 0.00006 0.00037 2.63707 R11 2.05662 0.00003 0.00010 -0.00001 0.00009 2.05670 R12 2.05837 0.00002 0.00007 -0.00002 0.00005 2.05842 R13 2.09232 -0.00003 -0.00022 -0.00001 -0.00023 2.09209 R14 2.70608 0.00034 0.00136 0.00005 0.00139 2.70747 R15 2.09558 -0.00011 -0.00066 0.00019 -0.00047 2.09511 R16 2.10195 0.00021 0.00091 0.00017 0.00108 2.10303 R17 2.09105 -0.00024 -0.00102 -0.00007 -0.00109 2.08996 R18 3.48056 -0.00010 -0.00059 -0.00016 -0.00073 3.47983 R19 3.17286 0.00002 0.00046 -0.00007 0.00039 3.17325 R20 2.76737 0.00043 0.00051 0.00045 0.00096 2.76833 A1 2.09264 -0.00002 0.00001 -0.00001 0.00000 2.09263 A2 2.09567 -0.00002 -0.00029 0.00000 -0.00030 2.09538 A3 2.09486 0.00004 0.00028 0.00001 0.00030 2.09516 A4 2.09836 0.00001 0.00004 -0.00003 0.00003 2.09839 A5 2.09178 -0.00003 -0.00026 0.00000 -0.00027 2.09151 A6 2.09304 0.00001 0.00022 0.00002 0.00024 2.09328 A7 2.09538 -0.00002 -0.00014 -0.00005 -0.00019 2.09519 A8 2.10656 0.00000 -0.00031 0.00044 0.00007 2.10663 A9 2.08058 0.00002 0.00045 -0.00038 0.00013 2.08070 A10 2.08192 0.00003 0.00018 0.00012 0.00028 2.08219 A11 2.10503 -0.00006 -0.00066 -0.00031 -0.00088 2.10415 A12 2.09582 0.00003 0.00050 0.00019 0.00061 2.09643 A13 2.09969 0.00001 -0.00004 -0.00004 -0.00006 2.09963 A14 2.09338 0.00000 0.00014 0.00004 0.00016 2.09354 A15 2.09008 -0.00002 -0.00010 0.00001 -0.00010 2.08999 A16 2.09822 -0.00002 -0.00006 0.00001 -0.00005 2.09817 A17 2.09232 0.00004 0.00032 0.00001 0.00033 2.09266 A18 2.09264 -0.00002 -0.00026 -0.00002 -0.00028 2.09236 A19 1.96371 0.00004 0.00062 0.00026 0.00088 1.96460 A20 1.90082 0.00008 0.00046 -0.00033 0.00016 1.90098 A21 1.97848 -0.00006 -0.00056 0.00008 -0.00051 1.97797 A22 1.91615 -0.00006 -0.00109 0.00021 -0.00089 1.91526 A23 1.90116 0.00005 0.00095 0.00003 0.00098 1.90214 A24 1.79579 -0.00005 -0.00052 -0.00028 -0.00082 1.79497 A25 1.91946 -0.00008 -0.00088 -0.00023 -0.00115 1.91831 A26 1.96133 -0.00003 0.00056 -0.00013 0.00038 1.96171 A27 1.98149 0.00009 -0.00049 0.00011 -0.00026 1.98123 A28 1.82764 0.00005 0.00043 0.00008 0.00053 1.82817 A29 1.89624 -0.00005 -0.00101 0.00010 -0.00094 1.89529 A30 1.87014 0.00001 0.00148 0.00008 0.00150 1.87165 A31 2.08460 -0.00015 -0.00049 -0.00020 -0.00061 2.08399 A32 1.77638 0.00004 0.00069 -0.00055 0.00033 1.77671 A33 1.80241 -0.00003 -0.00036 -0.00014 -0.00052 1.80189 A34 1.91234 0.00002 -0.00033 -0.00010 -0.00047 1.91187 D1 -0.01371 0.00001 0.00019 0.00038 0.00057 -0.01314 D2 3.12615 0.00001 0.00025 -0.00021 0.00005 3.12619 D3 3.13370 0.00001 0.00035 0.00032 0.00066 3.13436 D4 -0.00962 0.00000 0.00040 -0.00027 0.00013 -0.00949 D5 0.01088 -0.00001 -0.00027 -0.00006 -0.00033 0.01055 D6 -3.13220 -0.00001 -0.00041 0.00014 -0.00027 -3.13247 D7 -3.13653 0.00000 -0.00042 0.00001 -0.00042 -3.13695 D8 0.00357 0.00000 -0.00057 0.00021 -0.00036 0.00321 D9 0.00142 -0.00001 -0.00013 -0.00047 -0.00060 0.00082 D10 3.10319 0.00001 0.00001 -0.00022 -0.00020 3.10300 D11 -3.13844 0.00000 -0.00019 0.00012 -0.00007 -3.13851 D12 -0.03667 0.00002 -0.00004 0.00037 0.00033 -0.03634 D13 0.01358 0.00000 0.00015 0.00024 0.00038 0.01397 D14 -3.09697 0.00001 -0.00047 0.00060 0.00012 -3.09685 D15 -3.08878 -0.00002 0.00002 -0.00003 -0.00001 -3.08879 D16 0.08385 -0.00001 -0.00061 0.00033 -0.00027 0.08357 D17 1.89178 0.00000 0.00103 0.00024 0.00126 1.89303 D18 -2.26279 0.00000 0.00038 0.00044 0.00083 -2.26196 D19 -0.27521 -0.00005 -0.00030 -0.00007 -0.00037 -0.27558 D20 -1.28931 0.00002 0.00116 0.00049 0.00165 -1.28765 D21 0.83932 0.00002 0.00052 0.00069 0.00122 0.84054 D22 2.82690 -0.00003 -0.00016 0.00018 0.00002 2.82692 D23 -0.01644 0.00001 -0.00022 0.00008 -0.00014 -0.01658 D24 3.13394 0.00000 -0.00011 -0.00023 -0.00034 3.13360 D25 3.09428 0.00000 0.00037 -0.00028 0.00009 3.09438 D26 -0.03852 -0.00001 0.00049 -0.00059 -0.00011 -0.03862 D27 1.42416 -0.00005 -0.00344 -0.00104 -0.00446 1.41970 D28 -2.83045 -0.00006 -0.00313 -0.00116 -0.00431 -2.83476 D29 -0.70446 0.00000 -0.00112 -0.00107 -0.00221 -0.70668 D30 -1.68615 -0.00005 -0.00406 -0.00068 -0.00472 -1.69087 D31 0.34243 -0.00005 -0.00375 -0.00080 -0.00457 0.33786 D32 2.46841 0.00001 -0.00174 -0.00071 -0.00247 2.46594 D33 0.00429 0.00000 0.00028 -0.00017 0.00011 0.00440 D34 -3.13581 -0.00001 0.00043 -0.00038 0.00005 -3.13577 D35 3.13711 0.00000 0.00017 0.00014 0.00031 3.13742 D36 -0.00300 0.00000 0.00031 -0.00006 0.00025 -0.00275 D37 -1.10483 -0.00001 0.00265 -0.00145 0.00116 -1.10367 D38 1.05237 0.00004 0.00301 -0.00121 0.00179 1.05416 D39 3.07431 0.00004 0.00336 -0.00123 0.00211 3.07642 D40 0.41176 -0.00006 0.00284 0.00048 0.00333 0.41510 D41 2.39486 -0.00004 0.00261 0.00013 0.00277 2.39763 D42 -1.72972 0.00002 0.00507 0.00063 0.00567 -1.72405 D43 0.25338 0.00004 0.00484 0.00028 0.00511 0.25849 D44 2.58776 -0.00002 0.00431 0.00045 0.00477 2.59253 D45 -1.71233 0.00000 0.00409 0.00010 0.00420 -1.70812 D46 0.46896 -0.00001 -0.00374 0.00063 -0.00308 0.46588 D47 -1.43073 0.00000 -0.00354 0.00107 -0.00248 -1.43321 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.010126 0.001800 NO RMS Displacement 0.001810 0.001200 NO Predicted change in Energy=-1.509872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753781 -0.049750 0.713058 2 6 0 -4.715986 -0.927488 0.394573 3 6 0 -3.455815 -0.429962 0.038132 4 6 0 -3.231152 0.959931 0.000839 5 6 0 -4.277151 1.835157 0.340523 6 6 0 -5.530434 1.331744 0.691545 7 1 0 -2.060790 -1.392845 -1.335067 8 1 0 -6.733632 -0.439213 0.983066 9 1 0 -4.886997 -2.003022 0.425637 10 6 0 -2.317939 -1.364901 -0.258620 11 6 0 -1.918287 1.500539 -0.429576 12 1 0 -4.113011 2.910919 0.322519 13 1 0 -6.337803 2.016379 0.948322 14 1 0 -1.862114 1.519474 -1.540873 15 8 0 -1.173334 -0.959655 0.501891 16 1 0 -2.496036 -2.399916 0.096638 17 1 0 -1.774882 2.553285 -0.122477 18 8 0 0.410911 0.459447 -0.943038 19 16 0 -0.482812 0.543808 0.214626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396020 0.000000 3 C 2.425022 1.400934 0.000000 4 C 2.808980 2.433539 1.408428 0.000000 5 C 2.423240 2.797804 2.428333 1.405532 0.000000 6 C 1.399597 2.419844 2.799036 2.429407 1.395478 7 H 4.431354 3.202855 2.181493 2.947871 4.259091 8 H 1.088436 2.157690 3.411315 3.897402 3.408800 9 H 2.156200 1.089488 2.161703 3.420727 3.887259 10 C 3.805100 2.523613 1.502309 2.511199 3.799718 11 C 4.291855 3.794952 2.511887 1.483620 2.503849 12 H 3.407376 3.886147 3.416764 2.165066 1.088361 13 H 2.159936 3.406359 3.888302 3.415419 2.156049 14 H 4.763165 4.228258 2.972111 2.136405 3.077615 15 O 4.674720 3.544423 2.388591 2.858405 4.179796 16 H 4.064007 2.680483 2.192103 3.440660 4.600836 17 H 4.827582 4.586198 3.427987 2.162107 2.644131 18 O 6.403542 5.477030 4.087213 3.795524 5.051537 19 S 5.327650 4.485183 3.133389 2.787873 4.010043 6 7 8 9 10 6 C 0.000000 7 H 4.854788 0.000000 8 H 2.160777 5.302697 0.000000 9 H 3.406668 3.385238 2.483201 0.000000 10 C 4.300562 1.107088 4.679426 2.734129 0.000000 11 C 3.785896 3.035110 5.380124 4.671142 2.898223 12 H 2.153848 5.047929 4.304342 4.975592 4.673612 13 H 1.089268 5.927015 2.487533 4.305070 5.389719 14 H 4.298315 2.926334 5.825668 5.042327 3.189290 15 O 4.926540 2.085581 5.605292 3.858201 1.432733 16 H 4.846315 1.803721 4.752612 2.445906 1.108685 17 H 4.032241 4.138122 5.896310 5.544874 3.957983 18 O 6.223531 3.113515 7.453989 6.000404 3.353102 19 S 5.130963 2.939761 6.374134 5.091927 2.689764 11 12 13 14 15 11 C 0.000000 12 H 2.715075 0.000000 13 H 4.657984 2.478211 0.000000 14 H 1.112877 3.236494 5.145367 0.000000 15 O 2.734071 4.863664 5.977275 3.285329 0.000000 16 H 3.977970 5.556132 5.915082 4.294754 1.997028 17 H 1.105960 2.406818 4.717534 1.757334 3.618349 18 O 2.602437 5.298794 7.179583 2.578314 2.571284 19 S 1.841446 4.335113 6.081751 2.436427 1.679210 16 17 18 19 16 H 0.000000 17 H 5.010217 0.000000 18 O 4.207994 3.136107 0.000000 19 S 3.568264 2.412692 1.464938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168514 0.456135 0.087113 2 6 0 2.060037 1.284466 -0.097335 3 6 0 0.779240 0.731074 -0.223545 4 6 0 0.605336 -0.665293 -0.163651 5 6 0 1.725200 -1.489819 0.040262 6 6 0 2.998108 -0.931030 0.161987 7 1 0 -0.853577 1.581526 -1.393824 8 1 0 4.163160 0.888683 0.178091 9 1 0 2.192160 2.365029 -0.141050 10 6 0 -0.426688 1.614460 -0.372881 11 6 0 -0.737605 -1.266964 -0.352408 12 1 0 1.601951 -2.569755 0.095753 13 1 0 3.861976 -1.576783 0.314438 14 1 0 -0.970022 -1.342154 -1.438145 15 8 0 -1.418411 1.211605 0.579440 16 1 0 -0.234158 2.670703 -0.096355 17 1 0 -0.789294 -2.307322 0.019253 18 8 0 -3.157377 -0.325310 -0.527534 19 16 0 -2.087422 -0.324904 0.473084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253173 0.6886082 0.5673177 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009016644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000026 0.000019 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) = -0.789677101642E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9977 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 -0.000009880 0.000039601 0.000001848 2 6 0.000040754 0.000018710 -0.000015137 3 6 -0.000025930 -0.000090562 -0.000003681 4 6 -0.000005460 0.000057209 0.000017683 5 6 0.000045015 -0.000002372 -0.000002211 6 6 -0.000035370 -0.000032335 0.000007588 7 1 -0.000002306 -0.000004666 0.000010426 8 1 0.000002163 -0.000006756 -0.000003566 9 1 -0.000002776 -0.000003067 -0.000003020 10 6 -0.000015926 0.000054021 -0.000043961 11 6 -0.000015382 0.000014777 0.000027757 12 1 -0.000007113 0.000005880 0.000001361 13 1 0.000006322 0.000004266 -0.000000758 14 1 0.000001439 -0.000018480 -0.000018416 15 8 0.000010366 0.000014105 0.000011662 16 1 0.000006674 -0.000017765 0.000024840 17 1 -0.000004566 -0.000019137 -0.000004819 18 8 0.000018439 0.000003571 -0.000019055 19 16 -0.000006462 -0.000017001 0.000011458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090562 RMS 0.000023394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034610 RMS 0.000010540 Search for a local minimum. Step number 44 out of a maximum of 111 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 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.86D-06 DEPred=-1.51D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 4.0829D+00 4.8549D-02 Trust test= 1.23D+00 RLast= 1.62D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00100 0.00526 0.01779 0.01931 0.01949 Eigenvalues --- 0.02015 0.02068 0.02135 0.02156 0.02204 Eigenvalues --- 0.02295 0.04121 0.04250 0.04907 0.06781 Eigenvalues --- 0.07363 0.08799 0.10776 0.11676 0.11825 Eigenvalues --- 0.12943 0.14116 0.15300 0.15902 0.15999 Eigenvalues --- 0.16142 0.17520 0.21246 0.21982 0.22589 Eigenvalues --- 0.23065 0.24625 0.26499 0.32181 0.33488 Eigenvalues --- 0.33669 0.33694 0.33840 0.35014 0.37409 Eigenvalues --- 0.38062 0.38857 0.40460 0.41441 0.42757 Eigenvalues --- 0.44280 0.48444 0.50076 0.54126 0.61246 Eigenvalues --- 0.68789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.49939506D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17828 -0.19225 0.00216 0.08475 -0.07294 Iteration 1 RMS(Cart)= 0.00071362 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63810 0.00002 0.00003 0.00005 0.00008 2.63817 R2 2.64486 -0.00002 -0.00001 -0.00005 -0.00006 2.64479 R3 2.05685 0.00000 0.00001 0.00000 0.00000 2.05685 R4 2.64738 -0.00003 0.00000 -0.00011 -0.00012 2.64726 R5 2.05883 0.00000 0.00001 0.00000 0.00001 2.05885 R6 2.66154 0.00003 0.00001 0.00012 0.00012 2.66167 R7 2.83895 -0.00002 -0.00007 0.00002 -0.00005 2.83891 R8 2.65607 -0.00001 -0.00005 -0.00002 -0.00007 2.65600 R9 2.80363 -0.00001 0.00001 -0.00004 -0.00004 2.80360 R10 2.63707 0.00002 0.00003 0.00005 0.00009 2.63716 R11 2.05670 0.00000 0.00000 0.00002 0.00002 2.05673 R12 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R13 2.09209 -0.00001 -0.00002 -0.00005 -0.00006 2.09203 R14 2.70747 0.00001 0.00007 0.00005 0.00013 2.70760 R15 2.09511 0.00002 0.00000 0.00006 0.00005 2.09516 R16 2.10303 0.00002 0.00007 0.00002 0.00009 2.10312 R17 2.08996 -0.00002 -0.00008 -0.00004 -0.00012 2.08984 R18 3.47983 0.00000 -0.00004 0.00008 0.00002 3.47985 R19 3.17325 -0.00001 0.00004 -0.00014 -0.00010 3.17315 R20 2.76833 0.00003 0.00011 -0.00006 0.00005 2.76839 A1 2.09263 0.00000 0.00001 0.00002 0.00003 2.09266 A2 2.09538 -0.00001 -0.00002 -0.00007 -0.00009 2.09529 A3 2.09516 0.00001 0.00001 0.00005 0.00005 2.09522 A4 2.09839 0.00001 -0.00001 0.00003 0.00001 2.09840 A5 2.09151 -0.00001 -0.00001 -0.00002 -0.00003 2.09148 A6 2.09328 0.00000 0.00002 -0.00001 0.00002 2.09330 A7 2.09519 -0.00001 -0.00002 -0.00004 -0.00006 2.09513 A8 2.10663 0.00002 0.00011 0.00009 0.00021 2.10684 A9 2.08070 -0.00001 -0.00009 -0.00005 -0.00016 2.08055 A10 2.08219 0.00001 0.00005 0.00002 0.00007 2.08227 A11 2.10415 -0.00001 -0.00020 -0.00006 -0.00028 2.10387 A12 2.09643 0.00001 0.00016 0.00003 0.00021 2.09663 A13 2.09963 0.00000 -0.00003 -0.00002 -0.00005 2.09958 A14 2.09354 0.00001 0.00002 0.00007 0.00009 2.09363 A15 2.08999 -0.00001 0.00001 -0.00005 -0.00004 2.08995 A16 2.09817 0.00000 0.00000 -0.00002 -0.00001 2.09816 A17 2.09266 0.00001 0.00001 0.00006 0.00008 2.09273 A18 2.09236 -0.00001 -0.00002 -0.00005 -0.00006 2.09229 A19 1.96460 0.00001 0.00009 0.00004 0.00012 1.96472 A20 1.90098 0.00002 -0.00001 0.00006 0.00004 1.90103 A21 1.97797 -0.00001 -0.00002 -0.00003 -0.00004 1.97793 A22 1.91526 -0.00001 -0.00003 -0.00001 -0.00004 1.91523 A23 1.90214 0.00000 0.00006 0.00004 0.00009 1.90223 A24 1.79497 -0.00001 -0.00010 -0.00011 -0.00021 1.79476 A25 1.91831 -0.00001 -0.00006 0.00000 -0.00005 1.91826 A26 1.96171 -0.00001 0.00008 0.00005 0.00014 1.96185 A27 1.98123 0.00002 -0.00015 0.00001 -0.00017 1.98106 A28 1.82817 0.00001 0.00001 0.00005 0.00006 1.82823 A29 1.89529 -0.00001 -0.00001 -0.00009 -0.00009 1.89520 A30 1.87165 -0.00001 0.00014 -0.00003 0.00013 1.87178 A31 2.08399 0.00000 0.00007 0.00009 0.00013 2.08412 A32 1.77671 -0.00001 -0.00004 -0.00008 -0.00016 1.77655 A33 1.80189 0.00000 -0.00005 -0.00001 -0.00006 1.80183 A34 1.91187 0.00000 -0.00001 0.00018 0.00017 1.91205 D1 -0.01314 0.00000 0.00007 -0.00018 -0.00011 -0.01325 D2 3.12619 0.00000 -0.00002 0.00004 0.00002 3.12621 D3 3.13436 0.00000 0.00007 -0.00016 -0.00009 3.13427 D4 -0.00949 0.00000 -0.00002 0.00006 0.00003 -0.00945 D5 0.01055 0.00000 -0.00002 0.00014 0.00012 0.01067 D6 -3.13247 0.00000 0.00000 0.00004 0.00005 -3.13242 D7 -3.13695 0.00000 -0.00002 0.00012 0.00010 -3.13685 D8 0.00321 0.00000 0.00001 0.00002 0.00003 0.00324 D9 0.00082 0.00000 -0.00009 0.00004 -0.00005 0.00078 D10 3.10300 0.00000 -0.00005 -0.00003 -0.00009 3.10291 D11 -3.13851 0.00000 0.00000 -0.00018 -0.00018 -3.13869 D12 -0.03634 0.00000 0.00004 -0.00025 -0.00022 -0.03655 D13 0.01397 0.00000 0.00006 0.00014 0.00020 0.01417 D14 -3.09685 0.00000 0.00006 0.00032 0.00039 -3.09647 D15 -3.08879 0.00000 0.00002 0.00021 0.00023 -3.08856 D16 0.08357 0.00000 0.00002 0.00040 0.00042 0.08399 D17 1.89303 -0.00001 0.00038 -0.00028 0.00010 1.89313 D18 -2.26196 0.00000 0.00039 -0.00022 0.00016 -2.26180 D19 -0.27558 -0.00001 0.00025 -0.00034 -0.00009 -0.27567 D20 -1.28765 -0.00001 0.00041 -0.00035 0.00006 -1.28759 D21 0.84054 0.00000 0.00042 -0.00030 0.00012 0.84066 D22 2.82692 -0.00001 0.00028 -0.00041 -0.00013 2.82679 D23 -0.01658 0.00000 -0.00001 -0.00019 -0.00019 -0.01677 D24 3.13360 0.00000 -0.00005 0.00004 -0.00001 3.13359 D25 3.09438 -0.00001 -0.00002 -0.00037 -0.00039 3.09399 D26 -0.03862 0.00000 -0.00006 -0.00015 -0.00021 -0.03883 D27 1.41970 -0.00001 -0.00118 -0.00044 -0.00162 1.41808 D28 -2.83476 -0.00001 -0.00115 -0.00034 -0.00149 -2.83624 D29 -0.70668 0.00000 -0.00102 -0.00033 -0.00134 -0.70802 D30 -1.69087 -0.00001 -0.00117 -0.00025 -0.00143 -1.69230 D31 0.33786 0.00000 -0.00114 -0.00016 -0.00130 0.33657 D32 2.46594 0.00000 -0.00101 -0.00015 -0.00115 2.46479 D33 0.00440 0.00000 -0.00001 0.00005 0.00004 0.00443 D34 -3.13577 0.00000 -0.00004 0.00014 0.00011 -3.13566 D35 3.13742 0.00000 0.00003 -0.00017 -0.00015 3.13727 D36 -0.00275 0.00000 0.00000 -0.00008 -0.00008 -0.00282 D37 -1.10367 -0.00001 0.00027 0.00002 0.00030 -1.10337 D38 1.05416 0.00000 0.00035 0.00010 0.00046 1.05461 D39 3.07642 -0.00001 0.00035 0.00008 0.00044 3.07686 D40 0.41510 0.00000 0.00140 0.00013 0.00152 0.41662 D41 2.39763 0.00000 0.00135 0.00029 0.00164 2.39927 D42 -1.72405 0.00000 0.00158 0.00019 0.00177 -1.72227 D43 0.25849 0.00001 0.00154 0.00035 0.00189 0.26037 D44 2.59253 0.00000 0.00150 0.00018 0.00168 2.59421 D45 -1.70812 0.00000 0.00146 0.00034 0.00179 -1.70633 D46 0.46588 0.00000 -0.00110 0.00000 -0.00110 0.46478 D47 -1.43321 0.00000 -0.00102 -0.00001 -0.00102 -1.43423 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003482 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-5.154990D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753827 -0.049661 0.713156 2 6 0 -4.716100 -0.927460 0.394440 3 6 0 -3.455963 -0.430019 0.037998 4 6 0 -3.231252 0.959938 0.000876 5 6 0 -4.277049 1.835198 0.340945 6 6 0 -5.530378 1.331789 0.691995 7 1 0 -2.060736 -1.392526 -1.335324 8 1 0 -6.733685 -0.439173 0.983078 9 1 0 -4.887261 -2.002986 0.425234 10 6 0 -2.317996 -1.364750 -0.258932 11 6 0 -1.918433 1.500184 -0.430064 12 1 0 -4.112890 2.910971 0.323093 13 1 0 -6.337628 2.016484 0.948980 14 1 0 -1.862154 1.517632 -1.541428 15 8 0 -1.173387 -0.959612 0.501759 16 1 0 -2.495943 -2.399830 0.096301 17 1 0 -1.775058 2.553257 -0.124311 18 8 0 0.411786 0.460428 -0.941469 19 16 0 -0.483093 0.544068 0.215390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396062 0.000000 3 C 2.425014 1.400872 0.000000 4 C 2.808918 2.433503 1.408494 0.000000 5 C 2.423244 2.797840 2.428409 1.405496 0.000000 6 C 1.399565 2.419874 2.799085 2.429382 1.395525 7 H 4.431533 3.203019 2.181534 2.947817 4.259122 8 H 1.088438 2.157676 3.411264 3.897342 3.408836 9 H 2.156226 1.089496 2.161664 3.420726 3.887302 10 C 3.805175 2.523692 1.502285 2.511118 3.799659 11 C 4.291762 3.794759 2.511725 1.483600 2.503949 12 H 3.407370 3.886194 3.416877 2.165096 1.088372 13 H 2.159952 3.406416 3.888349 3.415372 2.156052 14 H 4.762843 4.227418 2.971221 2.136387 3.078293 15 O 4.674734 3.544484 2.388660 2.858386 4.179659 16 H 4.064187 2.680645 2.192075 3.440614 4.600832 17 H 4.827748 4.586308 3.428079 2.162138 2.644245 18 O 6.404121 5.477782 4.087999 3.795951 5.051707 19 S 5.327375 4.485064 3.133412 2.787713 4.009599 6 7 8 9 10 6 C 0.000000 7 H 4.854928 0.000000 8 H 2.160783 5.302860 0.000000 9 H 3.406681 3.385480 2.483139 0.000000 10 C 4.300579 1.107056 4.679486 2.734329 0.000000 11 C 3.785963 3.034388 5.380031 4.670939 2.897720 12 H 2.153875 5.047947 4.304372 4.975646 4.673563 13 H 1.089267 5.927158 2.487625 4.305114 5.389735 14 H 4.298671 2.924197 5.825292 5.041208 3.187587 15 O 4.926467 2.085588 5.605305 3.858413 1.432801 16 H 4.846403 1.803778 4.752789 2.446240 1.108713 17 H 4.032464 4.137314 5.896519 5.545012 3.957738 18 O 6.223888 3.114791 7.454590 6.001349 3.353929 19 S 5.130569 2.940079 6.373853 5.091976 2.689877 11 12 13 14 15 11 C 0.000000 12 H 2.715365 0.000000 13 H 4.658070 2.478165 0.000000 14 H 1.112925 3.237845 5.145955 0.000000 15 O 2.733859 4.863540 5.977169 3.284167 0.000000 16 H 3.977522 5.556128 5.915187 4.293058 1.996942 17 H 1.105896 2.406987 4.717746 1.757364 3.618594 18 O 2.602411 5.298770 7.179812 2.578455 2.571419 19 S 1.841458 4.334658 6.081262 2.436400 1.679157 16 17 18 19 16 H 0.000000 17 H 5.010131 0.000000 18 O 4.208673 3.135277 0.000000 19 S 3.568232 2.412760 1.464966 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168564 0.455830 0.087405 2 6 0 2.060218 1.284356 -0.097256 3 6 0 0.779409 0.731202 -0.223723 4 6 0 0.605341 -0.665215 -0.163926 5 6 0 1.724962 -1.489913 0.040375 6 6 0 2.997963 -0.931274 0.162367 7 1 0 -0.853395 1.581646 -1.394101 8 1 0 4.163234 0.888305 0.178488 9 1 0 2.192560 2.364897 -0.141048 10 6 0 -0.426523 1.614518 -0.373184 11 6 0 -0.737692 -1.266379 -0.353486 12 1 0 1.601605 -2.569850 0.095806 13 1 0 3.861668 -1.577195 0.315023 14 1 0 -0.970166 -1.339868 -1.439376 15 8 0 -1.418374 1.211704 0.579124 16 1 0 -0.234074 2.670749 -0.096446 17 1 0 -0.789699 -2.307192 0.016661 18 8 0 -3.157976 -0.325716 -0.526462 19 16 0 -2.087149 -0.324883 0.473266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254153 0.6885896 0.5673132 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0998798962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000010 0.000025 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) = -0.789677769705E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9977 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 -0.000004502 0.000026234 0.000005644 2 6 0.000016137 0.000004228 -0.000015341 3 6 -0.000007759 -0.000035767 -0.000003180 4 6 -0.000007212 0.000038097 0.000010241 5 6 0.000030986 -0.000009571 -0.000011311 6 6 -0.000015786 -0.000023437 0.000002288 7 1 -0.000004397 -0.000002842 0.000003393 8 1 0.000001052 -0.000002420 -0.000002429 9 1 -0.000002678 -0.000000548 0.000001688 10 6 0.000012407 0.000026865 -0.000001564 11 6 -0.000015655 0.000001432 0.000001902 12 1 -0.000002005 -0.000003000 0.000004161 13 1 0.000004330 0.000000231 0.000001514 14 1 0.000000592 -0.000005902 0.000001243 15 8 -0.000019954 -0.000003324 -0.000004366 16 1 0.000001382 -0.000013345 0.000010526 17 1 -0.000001288 0.000002719 0.000000935 18 8 -0.000002604 -0.000001761 0.000006024 19 16 0.000016954 0.000002110 -0.000011368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038097 RMS 0.000012334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025580 RMS 0.000005517 Search for a local minimum. Step number 45 out of a maximum of 111 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 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -6.68D-08 DEPred=-5.15D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.80D-03 DXMaxT set to 2.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00110 0.00519 0.01283 0.01865 0.01947 Eigenvalues --- 0.02019 0.02065 0.02151 0.02194 0.02203 Eigenvalues --- 0.02296 0.04064 0.04277 0.04891 0.06883 Eigenvalues --- 0.07392 0.08722 0.10800 0.11496 0.11811 Eigenvalues --- 0.12792 0.14205 0.15216 0.15912 0.15998 Eigenvalues --- 0.16133 0.17210 0.21110 0.21977 0.22210 Eigenvalues --- 0.22807 0.24746 0.26904 0.31677 0.33490 Eigenvalues --- 0.33676 0.33701 0.33841 0.35129 0.37437 Eigenvalues --- 0.37889 0.38923 0.40309 0.41979 0.42782 Eigenvalues --- 0.44028 0.48465 0.50085 0.53974 0.57900 Eigenvalues --- 0.68756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-6.98201164D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39181 -0.37447 -0.03390 0.00041 0.01615 Iteration 1 RMS(Cart)= 0.00042024 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 0.00001 0.00002 0.00002 0.00004 2.63822 R2 2.64479 -0.00002 -0.00002 -0.00005 -0.00007 2.64472 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64726 -0.00001 -0.00003 -0.00001 -0.00004 2.64722 R5 2.05885 0.00000 0.00001 0.00000 0.00001 2.05886 R6 2.66167 0.00002 0.00003 0.00005 0.00008 2.66175 R7 2.83891 -0.00001 -0.00004 -0.00001 -0.00005 2.83886 R8 2.65600 -0.00003 0.00000 -0.00007 -0.00007 2.65593 R9 2.80360 -0.00001 0.00001 -0.00001 0.00000 2.80359 R10 2.63716 0.00001 0.00003 0.00003 0.00005 2.63722 R11 2.05673 0.00000 0.00001 -0.00002 0.00000 2.05672 R12 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R13 2.09203 0.00000 -0.00001 -0.00001 -0.00002 2.09201 R14 2.70760 -0.00001 0.00003 -0.00003 0.00000 2.70760 R15 2.09516 0.00002 0.00003 0.00003 0.00006 2.09523 R16 2.10312 0.00000 0.00004 -0.00001 0.00003 2.10316 R17 2.08984 0.00000 -0.00003 0.00001 -0.00002 2.08982 R18 3.47985 0.00001 0.00000 -0.00001 0.00000 3.47985 R19 3.17315 0.00001 -0.00009 0.00006 -0.00003 3.17312 R20 2.76839 -0.00001 0.00002 -0.00002 0.00000 2.76839 A1 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09266 A2 2.09529 0.00000 -0.00003 -0.00001 -0.00004 2.09525 A3 2.09522 0.00000 0.00003 0.00002 0.00005 2.09527 A4 2.09840 0.00000 0.00003 0.00001 0.00004 2.09844 A5 2.09148 0.00000 -0.00001 -0.00004 -0.00005 2.09143 A6 2.09330 0.00000 -0.00001 0.00003 0.00001 2.09331 A7 2.09513 0.00000 -0.00003 -0.00001 -0.00004 2.09509 A8 2.10684 0.00001 0.00004 -0.00002 0.00001 2.10685 A9 2.08055 0.00000 -0.00001 0.00004 0.00003 2.08058 A10 2.08227 0.00000 0.00001 0.00000 0.00000 2.08227 A11 2.10387 0.00000 0.00003 0.00001 0.00005 2.10392 A12 2.09663 0.00000 -0.00004 0.00000 -0.00005 2.09658 A13 2.09958 0.00000 0.00001 0.00001 0.00002 2.09960 A14 2.09363 0.00000 0.00002 0.00001 0.00003 2.09366 A15 2.08995 0.00000 -0.00003 -0.00002 -0.00005 2.08989 A16 2.09816 0.00000 -0.00001 0.00000 -0.00001 2.09815 A17 2.09273 0.00000 0.00003 0.00001 0.00005 2.09278 A18 2.09229 0.00000 -0.00002 -0.00002 -0.00004 2.09226 A19 1.96472 0.00000 0.00005 0.00000 0.00005 1.96477 A20 1.90103 0.00000 0.00005 0.00001 0.00007 1.90109 A21 1.97793 0.00000 -0.00005 0.00000 -0.00005 1.97788 A22 1.91523 0.00000 0.00001 0.00001 0.00002 1.91524 A23 1.90223 0.00000 0.00003 0.00000 0.00003 1.90226 A24 1.79476 0.00000 -0.00011 -0.00002 -0.00013 1.79462 A25 1.91826 0.00000 -0.00004 -0.00004 -0.00008 1.91818 A26 1.96185 0.00000 -0.00006 0.00003 -0.00003 1.96182 A27 1.98106 0.00000 0.00014 -0.00002 0.00014 1.98120 A28 1.82823 0.00000 0.00005 0.00003 0.00008 1.82832 A29 1.89520 0.00000 -0.00008 -0.00002 -0.00011 1.89510 A30 1.87178 0.00000 -0.00003 0.00003 -0.00001 1.87177 A31 2.08412 0.00001 -0.00005 0.00003 0.00000 2.08412 A32 1.77655 -0.00001 -0.00006 0.00000 -0.00004 1.77651 A33 1.80183 0.00001 0.00001 0.00004 0.00004 1.80187 A34 1.91205 0.00000 0.00003 -0.00004 -0.00001 1.91204 D1 -0.01325 0.00000 -0.00003 0.00005 0.00002 -0.01323 D2 3.12621 0.00000 0.00001 -0.00009 -0.00008 3.12613 D3 3.13427 0.00000 -0.00003 0.00006 0.00003 3.13430 D4 -0.00945 0.00000 0.00001 -0.00008 -0.00008 -0.00953 D5 0.01067 0.00000 0.00006 0.00006 0.00012 0.01079 D6 -3.13242 0.00000 0.00003 0.00009 0.00012 -3.13230 D7 -3.13685 0.00000 0.00006 0.00005 0.00011 -3.13674 D8 0.00324 0.00000 0.00003 0.00008 0.00012 0.00336 D9 0.00078 0.00000 -0.00006 -0.00014 -0.00020 0.00057 D10 3.10291 0.00000 0.00000 -0.00022 -0.00022 3.10269 D11 -3.13869 0.00000 -0.00010 0.00000 -0.00010 -3.13878 D12 -0.03655 0.00000 -0.00004 -0.00007 -0.00011 -0.03666 D13 0.01417 0.00000 0.00012 0.00013 0.00025 0.01442 D14 -3.09647 0.00000 0.00024 0.00015 0.00038 -3.09608 D15 -3.08856 0.00000 0.00006 0.00020 0.00026 -3.08830 D16 0.08399 0.00000 0.00018 0.00022 0.00040 0.08439 D17 1.89313 0.00000 -0.00044 -0.00015 -0.00059 1.89254 D18 -2.26180 0.00000 -0.00036 -0.00014 -0.00049 -2.26229 D19 -0.27567 0.00000 -0.00049 -0.00015 -0.00064 -0.27631 D20 -1.28759 -0.00001 -0.00038 -0.00023 -0.00061 -1.28820 D21 0.84066 0.00000 -0.00030 -0.00021 -0.00050 0.84016 D22 2.82679 -0.00001 -0.00043 -0.00022 -0.00065 2.82614 D23 -0.01677 0.00000 -0.00009 -0.00002 -0.00011 -0.01689 D24 3.13359 0.00000 -0.00002 -0.00016 -0.00018 3.13341 D25 3.09399 0.00000 -0.00020 -0.00004 -0.00025 3.09374 D26 -0.03883 0.00000 -0.00014 -0.00018 -0.00031 -0.03915 D27 1.41808 0.00000 0.00030 -0.00016 0.00013 1.41821 D28 -2.83624 0.00000 0.00030 -0.00014 0.00016 -2.83608 D29 -0.70802 0.00000 0.00033 -0.00009 0.00023 -0.70779 D30 -1.69230 0.00000 0.00041 -0.00014 0.00027 -1.69203 D31 0.33657 0.00000 0.00042 -0.00012 0.00030 0.33687 D32 2.46479 0.00000 0.00044 -0.00007 0.00037 2.46516 D33 0.00443 0.00000 0.00000 -0.00007 -0.00007 0.00436 D34 -3.13566 0.00000 0.00003 -0.00010 -0.00008 -3.13574 D35 3.13727 0.00000 -0.00007 0.00007 0.00000 3.13727 D36 -0.00282 0.00000 -0.00004 0.00003 -0.00001 -0.00283 D37 -1.10337 0.00000 -0.00026 0.00006 -0.00020 -1.10356 D38 1.05461 0.00000 -0.00015 0.00007 -0.00008 1.05453 D39 3.07686 0.00000 -0.00017 0.00006 -0.00010 3.07676 D40 0.41662 0.00000 -0.00067 -0.00003 -0.00070 0.41592 D41 2.39927 0.00000 -0.00066 -0.00006 -0.00072 2.39855 D42 -1.72227 0.00000 -0.00066 0.00005 -0.00062 -1.72289 D43 0.26037 0.00000 -0.00065 0.00002 -0.00063 0.25974 D44 2.59421 0.00000 -0.00067 0.00001 -0.00066 2.59355 D45 -1.70633 0.00000 -0.00066 -0.00001 -0.00067 -1.70700 D46 0.46478 0.00001 0.00063 0.00005 0.00068 0.46546 D47 -1.43423 0.00000 0.00064 0.00002 0.00065 -1.43358 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002031 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.668090D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753909 -0.049645 0.712818 2 6 0 -4.716140 -0.927440 0.394126 3 6 0 -3.455906 -0.430038 0.038060 4 6 0 -3.231188 0.959964 0.001051 5 6 0 -4.276972 1.835174 0.341137 6 6 0 -5.530389 1.331759 0.691979 7 1 0 -2.060682 -1.393020 -1.334931 8 1 0 -6.733820 -0.439211 0.982467 9 1 0 -4.887387 -2.002963 0.424759 10 6 0 -2.317892 -1.364772 -0.258553 11 6 0 -1.918435 1.500318 -0.429947 12 1 0 -4.112799 2.910948 0.323548 13 1 0 -6.337586 2.016480 0.949044 14 1 0 -1.862394 1.517992 -1.541337 15 8 0 -1.173249 -0.959350 0.501935 16 1 0 -2.495742 -2.399722 0.097211 17 1 0 -1.775046 2.553300 -0.123930 18 8 0 0.411335 0.460034 -0.942544 19 16 0 -0.482844 0.544122 0.214824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396085 0.000000 3 C 2.425039 1.400850 0.000000 4 C 2.808922 2.433492 1.408536 0.000000 5 C 2.423228 2.797805 2.428413 1.405459 0.000000 6 C 1.399525 2.419854 2.799110 2.429390 1.395554 7 H 4.431463 3.202790 2.181534 2.948130 4.259388 8 H 1.088438 2.157671 3.411262 3.897345 3.408847 9 H 2.156221 1.089502 2.161658 3.420740 3.887274 10 C 3.805172 2.523657 1.502259 2.511155 3.799641 11 C 4.291754 3.794767 2.511797 1.483598 2.503876 12 H 3.407328 3.886158 3.416899 2.165082 1.088371 13 H 2.159943 3.406418 3.888370 3.415351 2.156050 14 H 4.762624 4.227294 2.971295 2.136341 3.078067 15 O 4.674877 3.544674 2.388697 2.858280 4.179511 16 H 4.064170 2.680660 2.192046 3.440584 4.600720 17 H 4.827714 4.586280 3.428095 2.162103 2.644168 18 O 6.403923 5.477479 4.087709 3.795824 5.051640 19 S 5.327728 4.485358 3.133581 2.787834 4.009760 6 7 8 9 10 6 C 0.000000 7 H 4.855064 0.000000 8 H 2.160778 5.302670 0.000000 9 H 3.406644 3.385085 2.483077 0.000000 10 C 4.300572 1.107043 4.679446 2.734320 0.000000 11 C 3.785940 3.034903 5.380020 4.670993 2.897875 12 H 2.153866 5.048354 4.304357 4.975616 4.673576 13 H 1.089262 5.927322 2.487677 4.305098 5.389721 14 H 4.298437 2.925049 5.825033 5.041154 3.187999 15 O 4.926455 2.085589 5.605480 3.858744 1.432799 16 H 4.846315 1.803817 4.752745 2.446358 1.108747 17 H 4.032427 4.137821 5.896497 5.545021 3.957789 18 O 6.223797 3.114265 7.454364 6.001027 3.353571 19 S 5.130863 2.940040 6.374239 5.092319 2.689863 11 12 13 14 15 11 C 0.000000 12 H 2.715302 0.000000 13 H 4.657996 2.478103 0.000000 14 H 1.112942 3.237660 5.145661 0.000000 15 O 2.733802 4.863331 5.977110 3.284373 0.000000 16 H 3.977623 5.556016 5.915084 4.293536 1.996862 17 H 1.105884 2.406914 4.717649 1.757423 3.618367 18 O 2.602456 5.298845 7.179733 2.578308 2.571396 19 S 1.841457 4.334774 6.081523 2.436326 1.679143 16 17 18 19 16 H 0.000000 17 H 5.010063 0.000000 18 O 4.208372 3.135627 0.000000 19 S 3.568166 2.412745 1.464967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168643 0.455852 0.086966 2 6 0 2.060236 1.284359 -0.097589 3 6 0 0.779388 0.731243 -0.223571 4 6 0 0.605354 -0.665215 -0.163634 5 6 0 1.724988 -1.489848 0.040608 6 6 0 2.998045 -0.931194 0.162280 7 1 0 -0.853477 1.582147 -1.393531 8 1 0 4.163321 0.888382 0.177690 9 1 0 2.192621 2.364893 -0.141572 10 6 0 -0.426562 1.614559 -0.372630 11 6 0 -0.737625 -1.266507 -0.353153 12 1 0 1.601677 -2.569774 0.096319 13 1 0 3.861729 -1.577126 0.314967 14 1 0 -0.969940 -1.340228 -1.439079 15 8 0 -1.418392 1.211447 0.579572 16 1 0 -0.234110 2.670689 -0.095371 17 1 0 -0.789568 -2.307214 0.017266 18 8 0 -3.157703 -0.325392 -0.527227 19 16 0 -2.087393 -0.324982 0.473056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254712 0.6885691 0.5673051 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0999786656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000008 -0.000004 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) = -0.789678014210E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9977 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 -0.000003347 0.000007073 0.000001782 2 6 0.000012992 -0.000003753 -0.000002346 3 6 -0.000010673 0.000000840 -0.000002902 4 6 -0.000000244 0.000008113 0.000003217 5 6 0.000009660 -0.000002431 0.000000493 6 6 -0.000004349 -0.000005419 0.000000057 7 1 -0.000003076 -0.000001403 -0.000000972 8 1 0.000000077 -0.000000438 -0.000001575 9 1 -0.000001355 0.000001392 -0.000000604 10 6 0.000018252 0.000000658 0.000008789 11 6 -0.000003117 -0.000007534 -0.000007099 12 1 -0.000001001 -0.000001463 0.000000334 13 1 0.000000841 0.000000314 0.000000526 14 1 -0.000001658 -0.000000019 0.000004834 15 8 -0.000016719 0.000001142 -0.000004797 16 1 -0.000002170 -0.000006390 -0.000000271 17 1 0.000000963 0.000007953 -0.000000111 18 8 -0.000003473 0.000000686 0.000003246 19 16 0.000008398 0.000000682 -0.000002601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018252 RMS 0.000005448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011364 RMS 0.000002565 Search for a local minimum. Step number 46 out of a maximum of 111 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -2.45D-08 DEPred=-1.67D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.65D-03 DXMaxT set to 2.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 -1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00545 0.00866 0.01858 0.01946 Eigenvalues --- 0.02019 0.02068 0.02153 0.02190 0.02239 Eigenvalues --- 0.02303 0.04069 0.04327 0.04928 0.06898 Eigenvalues --- 0.07278 0.08681 0.10666 0.11434 0.11829 Eigenvalues --- 0.12916 0.14199 0.15298 0.15948 0.15999 Eigenvalues --- 0.16133 0.17378 0.20900 0.21989 0.22433 Eigenvalues --- 0.22827 0.25188 0.27015 0.32232 0.33484 Eigenvalues --- 0.33679 0.33702 0.33847 0.35521 0.37164 Eigenvalues --- 0.37515 0.38546 0.39251 0.41175 0.42936 Eigenvalues --- 0.44328 0.48484 0.49530 0.54162 0.57800 Eigenvalues --- 0.68424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.52074090D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29028 -0.18410 -0.14212 0.04237 -0.00643 Iteration 1 RMS(Cart)= 0.00013267 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 0.00000 0.00001 0.00002 0.00003 2.63825 R2 2.64472 0.00000 -0.00002 0.00000 -0.00003 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64722 -0.00001 -0.00003 -0.00001 -0.00004 2.64719 R5 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66175 0.00000 0.00004 -0.00001 0.00003 2.66178 R7 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R8 2.65593 -0.00001 -0.00002 -0.00002 -0.00003 2.65590 R9 2.80359 0.00000 -0.00001 0.00001 -0.00001 2.80359 R10 2.63722 0.00000 0.00002 0.00001 0.00003 2.63724 R11 2.05672 0.00000 0.00000 0.00000 -0.00001 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09201 0.00000 -0.00001 0.00000 -0.00001 2.09200 R14 2.70760 -0.00001 -0.00002 -0.00001 -0.00003 2.70757 R15 2.09523 0.00001 0.00003 0.00000 0.00003 2.09526 R16 2.10316 0.00000 -0.00001 0.00000 -0.00001 2.10314 R17 2.08982 0.00001 0.00001 0.00001 0.00002 2.08984 R18 3.47985 0.00000 0.00002 -0.00002 0.00000 3.47985 R19 3.17312 0.00000 -0.00002 0.00003 0.00001 3.17313 R20 2.76839 0.00000 -0.00002 0.00002 0.00000 2.76838 A1 2.09266 0.00000 0.00000 -0.00001 0.00000 2.09265 A2 2.09525 0.00000 -0.00002 0.00000 -0.00002 2.09523 A3 2.09527 0.00000 0.00001 0.00001 0.00002 2.09529 A4 2.09844 0.00000 0.00001 -0.00001 0.00000 2.09844 A5 2.09143 0.00000 -0.00001 -0.00001 -0.00002 2.09141 A6 2.09331 0.00000 0.00000 0.00002 0.00002 2.09333 A7 2.09509 0.00000 -0.00001 0.00001 0.00000 2.09509 A8 2.10685 0.00000 0.00002 -0.00001 0.00002 2.10687 A9 2.08058 0.00000 -0.00001 -0.00001 -0.00002 2.08056 A10 2.08227 0.00000 0.00000 0.00000 0.00000 2.08226 A11 2.10392 0.00000 0.00000 -0.00001 -0.00002 2.10390 A12 2.09658 0.00000 0.00000 0.00002 0.00002 2.09660 A13 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A14 2.09366 0.00000 0.00002 0.00001 0.00002 2.09368 A15 2.08989 0.00000 -0.00002 -0.00001 -0.00002 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09278 0.00000 0.00001 0.00000 0.00002 2.09280 A18 2.09226 0.00000 -0.00001 -0.00001 -0.00002 2.09224 A19 1.96477 0.00000 0.00000 0.00000 0.00000 1.96477 A20 1.90109 0.00000 0.00002 -0.00006 -0.00004 1.90105 A21 1.97788 0.00000 0.00000 0.00001 0.00000 1.97789 A22 1.91524 0.00000 0.00002 0.00003 0.00005 1.91529 A23 1.90226 0.00000 0.00000 -0.00001 -0.00001 1.90225 A24 1.79462 0.00000 -0.00004 0.00004 0.00001 1.79463 A25 1.91818 0.00000 0.00000 -0.00002 -0.00002 1.91816 A26 1.96182 0.00000 0.00001 0.00001 0.00002 1.96184 A27 1.98120 0.00000 0.00001 -0.00002 -0.00001 1.98118 A28 1.82832 0.00000 0.00001 -0.00002 0.00000 1.82831 A29 1.89510 0.00000 -0.00001 0.00002 0.00001 1.89511 A30 1.87177 0.00000 -0.00002 0.00003 0.00001 1.87178 A31 2.08412 0.00001 0.00004 -0.00003 0.00001 2.08413 A32 1.77651 0.00000 -0.00003 -0.00003 -0.00006 1.77645 A33 1.80187 0.00000 0.00002 -0.00002 0.00000 1.80188 A34 1.91204 0.00000 0.00003 -0.00002 0.00001 1.91204 D1 -0.01323 0.00000 -0.00003 -0.00002 -0.00005 -0.01328 D2 3.12613 0.00000 -0.00002 -0.00001 -0.00003 3.12610 D3 3.13430 0.00000 -0.00002 -0.00003 -0.00006 3.13424 D4 -0.00953 0.00000 -0.00002 -0.00001 -0.00003 -0.00956 D5 0.01079 0.00000 0.00005 0.00001 0.00007 0.01086 D6 -3.13230 0.00000 0.00005 0.00002 0.00007 -3.13223 D7 -3.13674 0.00000 0.00005 0.00002 0.00007 -3.13667 D8 0.00336 0.00000 0.00004 0.00003 0.00007 0.00343 D9 0.00057 0.00000 -0.00004 0.00000 -0.00004 0.00053 D10 3.10269 0.00000 -0.00006 -0.00006 -0.00012 3.10257 D11 -3.13878 0.00000 -0.00005 -0.00002 -0.00007 -3.13885 D12 -0.03666 0.00000 -0.00007 -0.00007 -0.00014 -0.03681 D13 0.01442 0.00000 0.00008 0.00004 0.00011 0.01453 D14 -3.09608 0.00000 0.00013 0.00004 0.00018 -3.09590 D15 -3.08830 0.00000 0.00010 0.00009 0.00019 -3.08811 D16 0.08439 0.00000 0.00016 0.00009 0.00025 0.08464 D17 1.89254 0.00000 -0.00015 0.00008 -0.00007 1.89247 D18 -2.26229 0.00000 -0.00012 0.00007 -0.00005 -2.26234 D19 -0.27631 0.00000 -0.00015 0.00009 -0.00006 -0.27637 D20 -1.28820 0.00000 -0.00018 0.00003 -0.00015 -1.28835 D21 0.84016 0.00000 -0.00014 0.00002 -0.00012 0.84003 D22 2.82614 0.00000 -0.00017 0.00004 -0.00014 2.82600 D23 -0.01689 0.00000 -0.00005 -0.00004 -0.00009 -0.01698 D24 3.13341 0.00000 -0.00004 -0.00002 -0.00006 3.13335 D25 3.09374 0.00000 -0.00011 -0.00005 -0.00016 3.09358 D26 -0.03915 0.00000 -0.00010 -0.00003 -0.00013 -0.03927 D27 1.41821 0.00000 -0.00009 -0.00011 -0.00020 1.41802 D28 -2.83608 0.00000 -0.00007 -0.00014 -0.00021 -2.83629 D29 -0.70779 0.00000 -0.00008 -0.00010 -0.00018 -0.70797 D30 -1.69203 0.00000 -0.00003 -0.00010 -0.00013 -1.69216 D31 0.33687 0.00000 -0.00001 -0.00013 -0.00014 0.33672 D32 2.46516 0.00000 -0.00002 -0.00010 -0.00012 2.46504 D33 0.00436 0.00000 -0.00002 0.00002 0.00000 0.00437 D34 -3.13574 0.00000 -0.00001 0.00001 0.00000 -3.13573 D35 3.13727 0.00000 -0.00002 -0.00001 -0.00003 3.13724 D36 -0.00283 0.00000 -0.00001 -0.00001 -0.00003 -0.00286 D37 -1.10356 0.00000 -0.00001 -0.00015 -0.00016 -1.10372 D38 1.05453 0.00000 0.00002 -0.00017 -0.00015 1.05438 D39 3.07676 0.00000 0.00001 -0.00015 -0.00014 3.07661 D40 0.41592 0.00000 -0.00002 -0.00001 -0.00003 0.41589 D41 2.39855 0.00000 0.00000 -0.00005 -0.00004 2.39851 D42 -1.72289 0.00000 -0.00002 0.00002 0.00000 -1.72289 D43 0.25974 0.00000 0.00001 -0.00002 -0.00001 0.25973 D44 2.59355 0.00000 -0.00002 0.00001 -0.00001 2.59355 D45 -1.70700 0.00000 0.00001 -0.00002 -0.00002 -1.70702 D46 0.46546 0.00000 0.00006 0.00013 0.00019 0.46565 D47 -1.43358 0.00000 0.00004 0.00017 0.00021 -1.43337 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.878348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,16) 1.1087 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1059 -DE/DX = 0.0 ! ! R18 R(11,19) 1.8415 -DE/DX = 0.0 ! ! R19 R(15,19) 1.6791 -DE/DX = 0.0 ! ! R20 R(18,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9004 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0488 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2316 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8302 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9381 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0399 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7137 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2083 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5458 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1251 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2982 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9579 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.742 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9076 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8774 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5729 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9247 -DE/DX = 0.0 ! ! A21 A(3,10,16) 113.3244 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.7353 -DE/DX = 0.0 ! ! A23 A(7,10,16) 108.9917 -DE/DX = 0.0 ! ! A24 A(15,10,16) 102.8243 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9039 -DE/DX = 0.0 ! ! A26 A(4,11,17) 112.404 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.5142 -DE/DX = 0.0 ! ! A28 A(14,11,17) 104.7547 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.581 -DE/DX = 0.0 ! ! A30 A(17,11,19) 107.2444 -DE/DX = 0.0 ! ! A31 A(10,15,19) 119.4112 -DE/DX = 0.0 ! ! A32 A(11,19,15) 101.7863 -DE/DX = 0.0 ! ! A33 A(11,19,18) 103.2398 -DE/DX = 0.0 ! ! A34 A(15,19,18) 109.5516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.758 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1139 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5819 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5461 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.618 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4675 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.722 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1925 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0327 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7712 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8391 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1007 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8259 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3924 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9466 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8352 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4347 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6197 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -15.8313 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8083 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1374 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 161.9257 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9676 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5312 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2583 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2429 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 81.2577 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -162.4954 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -40.5532 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -96.946 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 19.3009 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 141.2431 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.25 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6645 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7523 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1622 -DE/DX = 0.0 ! ! D37 D(3,10,15,19) -63.2295 -DE/DX = 0.0 ! ! D38 D(7,10,15,19) 60.4202 -DE/DX = 0.0 ! ! D39 D(16,10,15,19) 176.2851 -DE/DX = 0.0 ! ! D40 D(4,11,19,15) 23.8305 -DE/DX = 0.0 ! ! D41 D(4,11,19,18) 137.4269 -DE/DX = 0.0 ! ! D42 D(14,11,19,15) -98.7144 -DE/DX = 0.0 ! ! D43 D(14,11,19,18) 14.8821 -DE/DX = 0.0 ! ! D44 D(17,11,19,15) 148.5996 -DE/DX = 0.0 ! ! D45 D(17,11,19,18) -97.8039 -DE/DX = 0.0 ! ! D46 D(10,15,19,11) 26.6688 -DE/DX = 0.0 ! ! D47 D(10,15,19,18) -82.138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753909 -0.049645 0.712818 2 6 0 -4.716140 -0.927440 0.394126 3 6 0 -3.455906 -0.430038 0.038060 4 6 0 -3.231188 0.959964 0.001051 5 6 0 -4.276972 1.835174 0.341137 6 6 0 -5.530389 1.331759 0.691979 7 1 0 -2.060682 -1.393020 -1.334931 8 1 0 -6.733820 -0.439211 0.982467 9 1 0 -4.887387 -2.002963 0.424759 10 6 0 -2.317892 -1.364772 -0.258553 11 6 0 -1.918435 1.500318 -0.429947 12 1 0 -4.112799 2.910948 0.323548 13 1 0 -6.337586 2.016480 0.949044 14 1 0 -1.862394 1.517992 -1.541337 15 8 0 -1.173249 -0.959350 0.501935 16 1 0 -2.495742 -2.399722 0.097211 17 1 0 -1.775046 2.553300 -0.123930 18 8 0 0.411335 0.460034 -0.942544 19 16 0 -0.482844 0.544122 0.214824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396085 0.000000 3 C 2.425039 1.400850 0.000000 4 C 2.808922 2.433492 1.408536 0.000000 5 C 2.423228 2.797805 2.428413 1.405459 0.000000 6 C 1.399525 2.419854 2.799110 2.429390 1.395554 7 H 4.431463 3.202790 2.181534 2.948130 4.259388 8 H 1.088438 2.157671 3.411262 3.897345 3.408847 9 H 2.156221 1.089502 2.161658 3.420740 3.887274 10 C 3.805172 2.523657 1.502259 2.511155 3.799641 11 C 4.291754 3.794767 2.511797 1.483598 2.503876 12 H 3.407328 3.886158 3.416899 2.165082 1.088371 13 H 2.159943 3.406418 3.888370 3.415351 2.156050 14 H 4.762624 4.227294 2.971295 2.136341 3.078067 15 O 4.674877 3.544674 2.388697 2.858280 4.179511 16 H 4.064170 2.680660 2.192046 3.440584 4.600720 17 H 4.827714 4.586280 3.428095 2.162103 2.644168 18 O 6.403923 5.477479 4.087709 3.795824 5.051640 19 S 5.327728 4.485358 3.133581 2.787834 4.009760 6 7 8 9 10 6 C 0.000000 7 H 4.855064 0.000000 8 H 2.160778 5.302670 0.000000 9 H 3.406644 3.385085 2.483077 0.000000 10 C 4.300572 1.107043 4.679446 2.734320 0.000000 11 C 3.785940 3.034903 5.380020 4.670993 2.897875 12 H 2.153866 5.048354 4.304357 4.975616 4.673576 13 H 1.089262 5.927322 2.487677 4.305098 5.389721 14 H 4.298437 2.925049 5.825033 5.041154 3.187999 15 O 4.926455 2.085589 5.605480 3.858744 1.432799 16 H 4.846315 1.803817 4.752745 2.446358 1.108747 17 H 4.032427 4.137821 5.896497 5.545021 3.957789 18 O 6.223797 3.114265 7.454364 6.001027 3.353571 19 S 5.130863 2.940040 6.374239 5.092319 2.689863 11 12 13 14 15 11 C 0.000000 12 H 2.715302 0.000000 13 H 4.657996 2.478103 0.000000 14 H 1.112942 3.237660 5.145661 0.000000 15 O 2.733802 4.863331 5.977110 3.284373 0.000000 16 H 3.977623 5.556016 5.915084 4.293536 1.996862 17 H 1.105884 2.406914 4.717649 1.757423 3.618367 18 O 2.602456 5.298845 7.179733 2.578308 2.571396 19 S 1.841457 4.334774 6.081523 2.436326 1.679143 16 17 18 19 16 H 0.000000 17 H 5.010063 0.000000 18 O 4.208372 3.135627 0.000000 19 S 3.568166 2.412745 1.464967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168643 0.455852 0.086966 2 6 0 2.060236 1.284359 -0.097589 3 6 0 0.779388 0.731243 -0.223571 4 6 0 0.605354 -0.665215 -0.163634 5 6 0 1.724988 -1.489848 0.040608 6 6 0 2.998045 -0.931194 0.162280 7 1 0 -0.853477 1.582147 -1.393531 8 1 0 4.163321 0.888382 0.177690 9 1 0 2.192621 2.364893 -0.141572 10 6 0 -0.426562 1.614559 -0.372630 11 6 0 -0.737625 -1.266507 -0.353153 12 1 0 1.601677 -2.569774 0.096319 13 1 0 3.861729 -1.577126 0.314967 14 1 0 -0.969940 -1.340228 -1.439079 15 8 0 -1.418392 1.211447 0.579572 16 1 0 -0.234110 2.670689 -0.095371 17 1 0 -0.789568 -2.307214 0.017266 18 8 0 -3.157703 -0.325392 -0.527227 19 16 0 -2.087393 -0.324982 0.473056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254712 0.6885691 0.5673051 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02685 0.30638 -0.20263 -0.33285 0.12028 2 1PX -0.01672 -0.11472 0.04470 0.04997 0.05324 3 1PY -0.00480 -0.04467 0.04223 -0.01896 -0.15163 4 1PZ -0.00146 -0.01058 0.00321 0.00641 0.01721 5 2 C 1S 0.04607 0.33291 -0.11001 -0.30106 -0.25344 6 1PX -0.02293 -0.03503 -0.06221 -0.06713 0.15210 7 1PY -0.01833 -0.11933 0.06337 0.03182 -0.03079 8 1PZ -0.00045 0.00341 -0.00728 -0.01175 0.02353 9 3 C 1S 0.13609 0.38618 0.06608 -0.01064 -0.39828 10 1PX -0.04637 0.06545 -0.14802 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06625 -0.16874 -0.10193 12 1PZ 0.00315 0.01561 -0.00185 -0.01146 0.01945 13 4 C 1S 0.15797 0.36640 -0.05446 0.40560 -0.04522 14 1PX -0.04853 0.09680 -0.08981 -0.10182 0.07737 15 1PY 0.02177 0.06032 0.05206 -0.11162 -0.16550 16 1PZ -0.00246 0.00853 -0.00770 -0.01289 0.02783 17 5 C 1S 0.05808 0.32380 -0.18363 0.18940 0.29220 18 1PX -0.02541 0.00044 -0.03879 -0.16876 0.10615 19 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 20 1PZ -0.00425 -0.00906 0.00015 -0.02321 0.01416 21 6 C 1S 0.02880 0.30696 -0.21956 -0.15103 0.36051 22 1PX -0.01698 -0.09890 0.04657 -0.06040 -0.04433 23 1PY 0.00711 0.06949 -0.03946 -0.11448 -0.02419 24 1PZ -0.00254 -0.01733 0.00893 -0.00024 -0.00383 25 7 H 1S 0.07071 0.06274 0.13007 -0.02906 -0.11222 26 8 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04943 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12623 -0.12388 28 10 C 1S 0.16109 0.18112 0.35702 -0.09938 -0.26650 29 1PX -0.04582 0.04944 -0.10912 0.02863 -0.18795 30 1PY -0.07156 -0.05000 -0.06427 -0.03240 0.00294 31 1PZ 0.03866 0.02532 0.10940 -0.04078 0.06854 32 11 C 1S 0.23189 0.08730 -0.01223 0.44146 -0.02777 33 1PX -0.04993 0.09982 0.01380 0.11242 -0.00168 34 1PY 0.07260 0.02398 0.02894 0.01408 -0.02587 35 1PZ 0.02520 0.00377 0.00257 0.01309 0.01613 36 12 H 1S 0.01995 0.09407 -0.05956 0.10089 0.12474 37 13 H 1S 0.00603 0.08676 -0.07203 -0.05851 0.15377 38 14 H 1S 0.09759 0.02877 -0.01008 0.17638 -0.02079 39 15 O 1S 0.32447 0.07912 0.59710 -0.20647 0.41894 40 1PX 0.00070 0.07351 0.13746 -0.01271 -0.07838 41 1PY -0.12129 0.02227 -0.00710 -0.02887 -0.08758 42 1PZ -0.09588 -0.03307 -0.14159 0.03828 0.01342 43 16 H 1S 0.04341 0.06848 0.13036 -0.06313 -0.12687 44 17 H 1S 0.07887 0.03202 -0.02007 0.19529 0.00355 45 18 O 1S 0.47029 -0.24417 -0.33618 -0.18696 -0.13309 46 1PX 0.21763 -0.08183 -0.08827 -0.02088 -0.01676 47 1PY 0.00879 0.00104 0.02102 -0.02020 0.02143 48 1PZ 0.16648 -0.07855 -0.09284 -0.04592 -0.01482 49 19 S 1S 0.57419 -0.15242 -0.08839 0.02183 0.06609 50 1PX -0.05124 0.11358 0.18566 0.14056 0.07117 51 1PY 0.06726 0.00457 0.12777 -0.09947 0.12194 52 1PZ -0.23577 0.07901 0.09883 0.00696 0.05451 53 1D 0 -0.00366 -0.00591 -0.01742 -0.00588 -0.01521 54 1D+1 0.04777 -0.02847 -0.03678 -0.02839 -0.00843 55 1D-1 0.00691 -0.00252 -0.00422 0.00691 0.00312 56 1D+2 0.02412 -0.01125 -0.02690 -0.00095 -0.02388 57 1D-2 0.00739 -0.00015 0.01540 -0.01638 0.01550 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S -0.28157 0.24813 -0.14397 -0.21359 0.20145 2 1PX 0.03767 0.12612 0.02554 -0.12820 0.07095 3 1PY -0.14869 -0.12471 -0.20587 0.14109 0.16126 4 1PZ 0.01414 0.02346 0.01594 -0.02447 -0.00483 5 2 C 1S -0.28704 -0.14610 -0.15199 0.30060 -0.08858 6 1PX -0.13719 0.12518 -0.20317 -0.07317 0.25779 7 1PY 0.02350 0.02717 -0.04599 0.17445 -0.01066 8 1PZ -0.01765 0.01254 -0.02572 -0.01942 0.02301 9 3 C 1S 0.05680 -0.17348 0.25410 -0.09592 -0.17863 10 1PX -0.13362 -0.18467 -0.06772 0.15519 -0.13893 11 1PY 0.02207 0.13588 -0.00430 0.31348 -0.07397 12 1PZ -0.01786 -0.03740 -0.02036 0.00037 -0.03978 13 4 C 1S 0.03799 -0.19601 -0.10110 -0.27454 0.12795 14 1PX 0.16200 -0.19739 -0.00127 0.07480 0.12842 15 1PY -0.00848 -0.07624 0.25829 -0.21594 -0.11419 16 1PZ 0.01757 -0.03065 0.00461 0.03355 0.04559 17 5 C 1S 0.32378 -0.12601 -0.09557 0.30200 0.15645 18 1PX 0.07456 0.14318 0.21458 0.09924 -0.21974 19 1PY -0.00019 -0.05843 0.04709 -0.17914 0.00721 20 1PZ 0.00821 0.02000 0.03029 0.02774 -0.02227 21 6 C 1S 0.17638 0.28050 0.23755 -0.01768 -0.21940 22 1PX -0.10662 0.14616 0.04376 -0.16228 -0.08422 23 1PY -0.16705 0.07092 -0.06222 -0.24048 0.11832 24 1PZ -0.00231 0.01267 0.01121 -0.00260 -0.01725 25 7 H 1S 0.13599 0.17824 0.01074 0.03739 0.21804 26 8 H 1S -0.13969 0.15052 -0.09792 -0.13272 0.17185 27 9 H 1S -0.12456 -0.03934 -0.11006 0.23383 -0.02781 28 10 C 1S 0.31060 0.33305 -0.01351 0.07123 0.21297 29 1PX -0.00170 -0.02236 0.18109 0.04610 -0.06375 30 1PY 0.03846 0.07002 -0.11178 0.11503 0.06729 31 1PZ -0.00348 -0.05454 -0.10443 -0.03119 -0.19303 32 11 C 1S -0.28669 0.31367 -0.14193 0.07443 -0.24168 33 1PX 0.05837 -0.08874 -0.14998 -0.15347 0.05039 34 1PY -0.01343 -0.04471 0.14048 -0.10892 0.12971 35 1PZ -0.02107 -0.02318 0.06148 0.02972 0.11069 36 12 H 1S 0.14142 -0.02962 -0.08511 0.23682 0.07999 37 13 H 1S 0.08699 0.16957 0.14883 0.00055 -0.18705 38 14 H 1S -0.11917 0.16347 -0.08570 0.03905 -0.18523 39 15 O 1S -0.08164 -0.24099 -0.18903 -0.03720 -0.21665 40 1PX 0.12559 0.14564 -0.12040 -0.04654 -0.07206 41 1PY 0.17250 0.12112 -0.27937 -0.04145 -0.12834 42 1PZ -0.09066 -0.11305 0.06069 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1S 1.09791 29 1PX 0.88603 30 1PY 1.04869 31 1PZ 0.98810 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17208 35 1PZ 1.20835 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.79084 39 15 O 1S 1.86898 40 1PX 1.59187 41 1PY 1.50864 42 1PZ 1.58931 43 16 H 1S 0.84542 44 17 H 1S 0.81136 45 18 O 1S 1.88506 46 1PX 1.49435 47 1PY 1.70007 48 1PZ 1.62410 49 19 S 1S 1.83801 50 1PX 0.77483 51 1PY 0.76267 52 1PZ 1.04892 53 1D 0 0.08569 54 1D+1 0.07033 55 1D-1 0.03363 56 1D+2 0.06082 57 1D-2 0.10478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207567 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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0.000000 7 H 0.861597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851094 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020727 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611932 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846408 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790843 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845419 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811363 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703588 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.779669 Mulliken charges: 1 1 C -0.166740 2 C -0.125074 3 C -0.100473 4 C 0.095709 5 C -0.207567 6 C -0.111155 7 H 0.138403 8 H 0.150861 9 H 0.148906 10 C -0.020727 11 C -0.611932 12 H 0.153592 13 H 0.145876 14 H 0.209157 15 O -0.558796 16 H 0.154581 17 H 0.188637 18 O -0.703588 19 S 1.220331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015879 2 C 0.023832 3 C -0.100473 4 C 0.095709 5 C -0.053976 6 C 0.034721 10 C 0.272257 11 C -0.214138 15 O -0.558796 18 O -0.703588 19 S 1.220331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9714 Y= -0.9221 Z= 0.8328 Tot= 4.1612 N-N= 3.410999786656D+02 E-N=-6.104175167344D+02 KE=-3.436846865475D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160753 -0.937681 2 O -1.111254 -1.081556 3 O -1.070994 -0.934244 4 O -1.003807 -0.991745 5 O -0.982880 -0.937129 6 O -0.916735 -0.877252 7 O -0.870009 -0.845269 8 O -0.806938 -0.725404 9 O -0.787874 -0.763312 10 O -0.716395 -0.688447 11 O -0.653325 -0.584980 12 O -0.620926 -0.557303 13 O -0.609319 -0.553366 14 O -0.586253 -0.580627 15 O -0.563396 -0.506707 16 O -0.544225 -0.499022 17 O -0.535615 -0.487230 18 O -0.528069 -0.496010 19 O -0.518419 -0.443243 20 O -0.494421 -0.437658 21 O -0.475225 -0.434423 22 O -0.468355 -0.425727 23 O -0.454672 -0.354941 24 O -0.449176 -0.417593 25 O -0.406901 -0.288822 26 O -0.399296 -0.284450 27 O -0.365656 -0.389267 28 O -0.358151 -0.384332 29 O -0.326917 -0.276493 30 V -0.004165 -0.254696 31 V -0.001279 -0.276136 32 V 0.010792 -0.144360 33 V 0.030060 -0.154879 34 V 0.044746 -0.118390 35 V 0.083886 -0.235321 36 V 0.111886 -0.148594 37 V 0.123869 -0.198469 38 V 0.133842 -0.196888 39 V 0.157426 -0.230054 40 V 0.164687 -0.216549 41 V 0.169256 -0.171516 42 V 0.174049 -0.205554 43 V 0.176355 -0.223965 44 V 0.182993 -0.226138 45 V 0.190644 -0.240635 46 V 0.195708 -0.245613 47 V 0.199527 -0.257201 48 V 0.204692 -0.250307 49 V 0.207686 -0.124609 50 V 0.209736 -0.209543 51 V 0.213655 -0.151546 52 V 0.215523 -0.228906 53 V 0.218248 -0.228649 54 V 0.221874 -0.191963 55 V 0.229604 -0.122927 56 V 0.233623 -0.106222 57 V 0.265494 -0.030358 Total kinetic energy from orbitals=-3.436846865475D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|SPK15|25-Jan-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||DA_exo_pdt||0,1|C,-5.7539087789,-0.0496448551,0.7128182595|C ,-4.7161401213,-0.927439552,0.3941258153|C,-3.4559058705,-0.4300380906 ,0.0380603305|C,-3.2311881678,0.9599643937,0.0010511678|C,-4.276971547 4,1.8351743149,0.3411374383|C,-5.5303886529,1.3317586287,0.6919790428| H,-2.060681687,-1.3930203648,-1.3349309138|H,-6.7338199923,-0.43921095 09,0.9824665512|H,-4.8873868796,-2.0029630283,0.4247589581|C,-2.317891 8738,-1.3647716132,-0.2585527533|C,-1.918435335,1.5003180273,-0.429947 4736|H,-4.1127991782,2.9109479886,0.3235478811|H,-6.3375857319,2.01647 96806,0.9490442771|H,-1.8623944664,1.5179919313,-1.5413368413|O,-1.173 2493165,-0.9593503011,0.5019346892|H,-2.4957424203,-2.3997215399,0.097 2108951|H,-1.775046333,2.5533004579,-0.1239299142|O,0.4113349588,0.460 0344331,-0.9425441069|S,-0.4828437964,0.5441221099,0.2148243673||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=5.434e-009|RMSF=5.448 e-006|Dipole=-1.4769985,0.4365245,0.5551563|PG=C01 [X(C8H8O2S1)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 09:55:54 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.chk" ---------- DA_exo_pdt ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.7539087789,-0.0496448551,0.7128182595 C,0,-4.7161401213,-0.927439552,0.3941258153 C,0,-3.4559058705,-0.4300380906,0.0380603305 C,0,-3.2311881678,0.9599643937,0.0010511678 C,0,-4.2769715474,1.8351743149,0.3411374383 C,0,-5.5303886529,1.3317586287,0.6919790428 H,0,-2.060681687,-1.3930203648,-1.3349309138 H,0,-6.7338199923,-0.4392109509,0.9824665512 H,0,-4.8873868796,-2.0029630283,0.4247589581 C,0,-2.3178918738,-1.3647716132,-0.2585527533 C,0,-1.918435335,1.5003180273,-0.4299474736 H,0,-4.1127991782,2.9109479886,0.3235478811 H,0,-6.3375857319,2.0164796806,0.9490442771 H,0,-1.8623944664,1.5179919313,-1.5413368413 O,0,-1.1732493165,-0.9593503011,0.5019346892 H,0,-2.4957424203,-2.3997215399,0.0972108951 H,0,-1.775046333,2.5533004579,-0.1239299142 O,0,0.4113349588,0.4600344331,-0.9425441069 S,0,-0.4828437964,0.5441221099,0.2148243673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4055 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.107 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.1087 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.8415 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9004 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0488 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0499 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2316 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8302 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9381 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0399 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7137 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2083 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.305 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5458 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1251 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2982 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9579 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.742 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9076 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8774 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.5729 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.9247 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 113.3244 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.7353 calculate D2E/DX2 analytically ! ! A23 A(7,10,16) 108.9917 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 102.8243 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.9039 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 112.404 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.5142 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 104.7547 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.581 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 107.2444 calculate D2E/DX2 analytically ! ! A31 A(10,15,19) 119.4112 calculate D2E/DX2 analytically ! ! A32 A(11,19,15) 101.7863 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 103.2398 calculate D2E/DX2 analytically ! ! A34 A(15,19,18) 109.5516 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.758 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.1139 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5819 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5461 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.618 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4675 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.722 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1925 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0327 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7712 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8391 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.1007 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8259 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3924 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9466 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8352 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 108.4347 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -129.6197 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -15.8313 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -73.8083 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 48.1374 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 161.9257 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9676 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5312 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2583 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2429 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 81.2577 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -162.4954 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) -40.5532 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -96.946 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 19.3009 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) 141.2431 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.25 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6645 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7523 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1622 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,19) -63.2295 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,19) 60.4202 calculate D2E/DX2 analytically ! ! D39 D(16,10,15,19) 176.2851 calculate D2E/DX2 analytically ! ! D40 D(4,11,19,15) 23.8305 calculate D2E/DX2 analytically ! ! D41 D(4,11,19,18) 137.4269 calculate D2E/DX2 analytically ! ! D42 D(14,11,19,15) -98.7144 calculate D2E/DX2 analytically ! ! D43 D(14,11,19,18) 14.8821 calculate D2E/DX2 analytically ! ! D44 D(17,11,19,15) 148.5996 calculate D2E/DX2 analytically ! ! D45 D(17,11,19,18) -97.8039 calculate D2E/DX2 analytically ! ! D46 D(10,15,19,11) 26.6688 calculate D2E/DX2 analytically ! ! D47 D(10,15,19,18) -82.138 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 -5.753909 -0.049645 0.712818 2 6 0 -4.716140 -0.927440 0.394126 3 6 0 -3.455906 -0.430038 0.038060 4 6 0 -3.231188 0.959964 0.001051 5 6 0 -4.276972 1.835174 0.341137 6 6 0 -5.530389 1.331759 0.691979 7 1 0 -2.060682 -1.393020 -1.334931 8 1 0 -6.733820 -0.439211 0.982467 9 1 0 -4.887387 -2.002963 0.424759 10 6 0 -2.317892 -1.364772 -0.258553 11 6 0 -1.918435 1.500318 -0.429947 12 1 0 -4.112799 2.910948 0.323548 13 1 0 -6.337586 2.016480 0.949044 14 1 0 -1.862394 1.517992 -1.541337 15 8 0 -1.173249 -0.959350 0.501935 16 1 0 -2.495742 -2.399722 0.097211 17 1 0 -1.775046 2.553300 -0.123930 18 8 0 0.411335 0.460034 -0.942544 19 16 0 -0.482844 0.544122 0.214824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396085 0.000000 3 C 2.425039 1.400850 0.000000 4 C 2.808922 2.433492 1.408536 0.000000 5 C 2.423228 2.797805 2.428413 1.405459 0.000000 6 C 1.399525 2.419854 2.799110 2.429390 1.395554 7 H 4.431463 3.202790 2.181534 2.948130 4.259388 8 H 1.088438 2.157671 3.411262 3.897345 3.408847 9 H 2.156221 1.089502 2.161658 3.420740 3.887274 10 C 3.805172 2.523657 1.502259 2.511155 3.799641 11 C 4.291754 3.794767 2.511797 1.483598 2.503876 12 H 3.407328 3.886158 3.416899 2.165082 1.088371 13 H 2.159943 3.406418 3.888370 3.415351 2.156050 14 H 4.762624 4.227294 2.971295 2.136341 3.078067 15 O 4.674877 3.544674 2.388697 2.858280 4.179511 16 H 4.064170 2.680660 2.192046 3.440584 4.600720 17 H 4.827714 4.586280 3.428095 2.162103 2.644168 18 O 6.403923 5.477479 4.087709 3.795824 5.051640 19 S 5.327728 4.485358 3.133581 2.787834 4.009760 6 7 8 9 10 6 C 0.000000 7 H 4.855064 0.000000 8 H 2.160778 5.302670 0.000000 9 H 3.406644 3.385085 2.483077 0.000000 10 C 4.300572 1.107043 4.679446 2.734320 0.000000 11 C 3.785940 3.034903 5.380020 4.670993 2.897875 12 H 2.153866 5.048354 4.304357 4.975616 4.673576 13 H 1.089262 5.927322 2.487677 4.305098 5.389721 14 H 4.298437 2.925049 5.825033 5.041154 3.187999 15 O 4.926455 2.085589 5.605480 3.858744 1.432799 16 H 4.846315 1.803817 4.752745 2.446358 1.108747 17 H 4.032427 4.137821 5.896497 5.545021 3.957789 18 O 6.223797 3.114265 7.454364 6.001027 3.353571 19 S 5.130863 2.940040 6.374239 5.092319 2.689863 11 12 13 14 15 11 C 0.000000 12 H 2.715302 0.000000 13 H 4.657996 2.478103 0.000000 14 H 1.112942 3.237660 5.145661 0.000000 15 O 2.733802 4.863331 5.977110 3.284373 0.000000 16 H 3.977623 5.556016 5.915084 4.293536 1.996862 17 H 1.105884 2.406914 4.717649 1.757423 3.618367 18 O 2.602456 5.298845 7.179733 2.578308 2.571396 19 S 1.841457 4.334774 6.081523 2.436326 1.679143 16 17 18 19 16 H 0.000000 17 H 5.010063 0.000000 18 O 4.208372 3.135627 0.000000 19 S 3.568166 2.412745 1.464967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168643 0.455852 0.086966 2 6 0 2.060236 1.284359 -0.097589 3 6 0 0.779388 0.731243 -0.223571 4 6 0 0.605354 -0.665215 -0.163634 5 6 0 1.724988 -1.489848 0.040608 6 6 0 2.998045 -0.931194 0.162280 7 1 0 -0.853477 1.582147 -1.393531 8 1 0 4.163321 0.888382 0.177690 9 1 0 2.192621 2.364893 -0.141572 10 6 0 -0.426562 1.614559 -0.372630 11 6 0 -0.737625 -1.266507 -0.353153 12 1 0 1.601677 -2.569774 0.096319 13 1 0 3.861729 -1.577126 0.314967 14 1 0 -0.969940 -1.340228 -1.439079 15 8 0 -1.418392 1.211447 0.579572 16 1 0 -0.234110 2.670689 -0.095371 17 1 0 -0.789568 -2.307214 0.017266 18 8 0 -3.157703 -0.325392 -0.527227 19 16 0 -2.087393 -0.324982 0.473056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254712 0.6885691 0.5673051 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.987867595237 0.861434661739 0.164342522901 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.893281480658 2.427087031692 -0.184417348864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.472829395942 1.381848068712 -0.422488330398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.143953229923 -1.257074756590 -0.309223728950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.259755310113 -2.815403833740 0.076737785373 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.665483989960 -1.759701468419 0.306665211794 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.612837329928 2.989825005390 -2.633391153343 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.867536577646 1.678799208332 0.335785983340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.143452683362 4.469000897928 -0.267533041491 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 -0.806085587122 3.051074704391 -0.704168294451 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 -1.393909617114 -2.393350825705 -0.667362789272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.026730395949 -4.856169400422 0.182016381975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.297610956518 -2.980336878629 0.595200667480 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 -1.832920916850 -2.532663356899 -2.719464705325 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 O15 Shell 15 SP 6 bf 39 - 42 -2.680372743855 2.289303297517 1.095232061527 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 H16 Shell 16 S 6 bf 43 - 43 -0.442404116971 5.046870589100 -0.180225725129 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 H17 Shell 17 S 6 bf 44 - 44 -1.492066356070 -4.360001795289 0.032627988097 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 O18 Shell 18 SP 6 bf 45 - 48 -5.967193701681 -0.614901524621 -0.996314378901 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S19 Shell 19 SPD 6 bf 49 - 57 -3.944601569684 -0.614126246572 0.893945748411 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0999786656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_exo_pdt.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) = -0.789678014217E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02685 0.30638 -0.20263 -0.33285 0.12028 2 1PX -0.01672 -0.11472 0.04470 0.04997 0.05324 3 1PY -0.00480 -0.04467 0.04223 -0.01896 -0.15163 4 1PZ -0.00146 -0.01058 0.00321 0.00641 0.01721 5 2 C 1S 0.04607 0.33291 -0.11001 -0.30106 -0.25344 6 1PX -0.02293 -0.03503 -0.06221 -0.06713 0.15210 7 1PY -0.01833 -0.11933 0.06337 0.03182 -0.03079 8 1PZ -0.00045 0.00341 -0.00728 -0.01175 0.02353 9 3 C 1S 0.13609 0.38618 0.06608 -0.01064 -0.39828 10 1PX -0.04637 0.06545 -0.14802 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06625 -0.16874 -0.10193 12 1PZ 0.00315 0.01561 -0.00185 -0.01146 0.01945 13 4 C 1S 0.15797 0.36640 -0.05446 0.40560 -0.04522 14 1PX -0.04853 0.09680 -0.08981 -0.10182 0.07737 15 1PY 0.02177 0.06032 0.05206 -0.11162 -0.16550 16 1PZ -0.00246 0.00853 -0.00770 -0.01289 0.02783 17 5 C 1S 0.05808 0.32380 -0.18363 0.18940 0.29220 18 1PX -0.02541 0.00044 -0.03879 -0.16876 0.10615 19 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 20 1PZ -0.00425 -0.00906 0.00015 -0.02321 0.01416 21 6 C 1S 0.02880 0.30696 -0.21956 -0.15103 0.36051 22 1PX -0.01698 -0.09890 0.04657 -0.06040 -0.04433 23 1PY 0.00711 0.06949 -0.03946 -0.11448 -0.02419 24 1PZ -0.00254 -0.01733 0.00893 -0.00024 -0.00383 25 7 H 1S 0.07071 0.06274 0.13007 -0.02906 -0.11222 26 8 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04943 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12623 -0.12388 28 10 C 1S 0.16109 0.18112 0.35702 -0.09938 -0.26650 29 1PX -0.04582 0.04944 -0.10912 0.02863 -0.18795 30 1PY -0.07156 -0.05000 -0.06427 -0.03240 0.00294 31 1PZ 0.03866 0.02532 0.10940 -0.04078 0.06854 32 11 C 1S 0.23189 0.08730 -0.01223 0.44146 -0.02777 33 1PX -0.04993 0.09982 0.01380 0.11242 -0.00168 34 1PY 0.07260 0.02398 0.02894 0.01408 -0.02587 35 1PZ 0.02520 0.00377 0.00257 0.01309 0.01613 36 12 H 1S 0.01995 0.09407 -0.05956 0.10089 0.12474 37 13 H 1S 0.00603 0.08676 -0.07203 -0.05851 0.15377 38 14 H 1S 0.09759 0.02877 -0.01008 0.17638 -0.02079 39 15 O 1S 0.32447 0.07912 0.59710 -0.20647 0.41894 40 1PX 0.00070 0.07351 0.13746 -0.01271 -0.07838 41 1PY -0.12129 0.02227 -0.00710 -0.02887 -0.08758 42 1PZ -0.09588 -0.03307 -0.14159 0.03828 0.01342 43 16 H 1S 0.04341 0.06848 0.13036 -0.06313 -0.12687 44 17 H 1S 0.07887 0.03202 -0.02007 0.19529 0.00355 45 18 O 1S 0.47029 -0.24417 -0.33618 -0.18696 -0.13309 46 1PX 0.21763 -0.08183 -0.08827 -0.02088 -0.01676 47 1PY 0.00879 0.00104 0.02102 -0.02020 0.02143 48 1PZ 0.16648 -0.07855 -0.09284 -0.04592 -0.01482 49 19 S 1S 0.57419 -0.15242 -0.08839 0.02183 0.06609 50 1PX -0.05124 0.11358 0.18566 0.14056 0.07117 51 1PY 0.06726 0.00457 0.12777 -0.09947 0.12194 52 1PZ -0.23577 0.07901 0.09883 0.00696 0.05451 53 1D 0 -0.00366 -0.00591 -0.01742 -0.00588 -0.01521 54 1D+1 0.04777 -0.02847 -0.03678 -0.02839 -0.00843 55 1D-1 0.00691 -0.00252 -0.00422 0.00691 0.00312 56 1D+2 0.02412 -0.01125 -0.02690 -0.00095 -0.02388 57 1D-2 0.00739 -0.00015 0.01540 -0.01638 0.01550 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S -0.28157 0.24813 -0.14397 -0.21359 0.20145 2 1PX 0.03767 0.12612 0.02554 -0.12820 0.07095 3 1PY -0.14869 -0.12471 -0.20587 0.14109 0.16126 4 1PZ 0.01414 0.02346 0.01594 -0.02447 -0.00483 5 2 C 1S -0.28704 -0.14610 -0.15199 0.30060 -0.08858 6 1PX -0.13719 0.12518 -0.20317 -0.07317 0.25779 7 1PY 0.02350 0.02717 -0.04599 0.17445 -0.01066 8 1PZ -0.01765 0.01254 -0.02572 -0.01942 0.02301 9 3 C 1S 0.05680 -0.17348 0.25410 -0.09592 -0.17863 10 1PX -0.13362 -0.18467 -0.06772 0.15519 -0.13893 11 1PY 0.02207 0.13588 -0.00430 0.31348 -0.07397 12 1PZ -0.01786 -0.03740 -0.02036 0.00037 -0.03978 13 4 C 1S 0.03799 -0.19601 -0.10110 -0.27454 0.12795 14 1PX 0.16200 -0.19739 -0.00127 0.07480 0.12842 15 1PY -0.00848 -0.07624 0.25829 -0.21594 -0.11419 16 1PZ 0.01757 -0.03065 0.00461 0.03355 0.04559 17 5 C 1S 0.32378 -0.12601 -0.09557 0.30200 0.15645 18 1PX 0.07456 0.14318 0.21458 0.09924 -0.21974 19 1PY -0.00019 -0.05843 0.04709 -0.17914 0.00721 20 1PZ 0.00821 0.02000 0.03029 0.02774 -0.02227 21 6 C 1S 0.17638 0.28050 0.23755 -0.01768 -0.21940 22 1PX -0.10662 0.14616 0.04376 -0.16228 -0.08422 23 1PY -0.16705 0.07092 -0.06222 -0.24048 0.11832 24 1PZ -0.00231 0.01267 0.01121 -0.00260 -0.01725 25 7 H 1S 0.13599 0.17824 0.01074 0.03739 0.21804 26 8 H 1S -0.13969 0.15052 -0.09792 -0.13272 0.17185 27 9 H 1S -0.12456 -0.03934 -0.11006 0.23383 -0.02781 28 10 C 1S 0.31060 0.33305 -0.01351 0.07123 0.21297 29 1PX -0.00170 -0.02236 0.18109 0.04610 -0.06375 30 1PY 0.03846 0.07002 -0.11178 0.11503 0.06729 31 1PZ -0.00348 -0.05454 -0.10443 -0.03119 -0.19303 32 11 C 1S -0.28669 0.31367 -0.14193 0.07443 -0.24168 33 1PX 0.05837 -0.08874 -0.14998 -0.15347 0.05039 34 1PY -0.01343 -0.04471 0.14048 -0.10892 0.12971 35 1PZ -0.02107 -0.02318 0.06148 0.02972 0.11069 36 12 H 1S 0.14142 -0.02962 -0.08511 0.23682 0.07999 37 13 H 1S 0.08699 0.16957 0.14883 0.00055 -0.18705 38 14 H 1S -0.11917 0.16347 -0.08570 0.03905 -0.18523 39 15 O 1S -0.08164 -0.24099 -0.18903 -0.03720 -0.21665 40 1PX 0.12559 0.14564 -0.12040 -0.04654 -0.07206 41 1PY 0.17250 0.12112 -0.27937 -0.04145 -0.12834 42 1PZ -0.09066 -0.11305 0.06069 0.01227 -0.11143 43 16 H 1S 0.15130 0.17105 -0.06173 0.10108 0.10232 44 17 H 1S -0.12407 0.16190 -0.12588 0.10699 -0.16384 45 18 O 1S 0.31409 -0.07830 -0.33250 -0.20451 -0.23220 46 1PX -0.00810 0.01852 0.07706 0.05533 0.09313 47 1PY 0.00212 -0.04315 0.02074 -0.01352 0.04744 48 1PZ 0.02554 -0.02752 0.05327 0.03204 0.10493 49 19 S 1S -0.20950 0.00604 0.35365 0.19694 0.25821 50 1PX -0.19607 0.07569 0.12613 0.06253 -0.00119 51 1PY -0.01406 -0.17739 0.06911 -0.03578 0.08578 52 1PZ -0.04182 -0.06667 0.04771 0.01063 0.03125 53 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 54 1D+1 0.03287 -0.02205 -0.01751 -0.01247 0.00231 55 1D-1 -0.01439 0.00148 0.00642 0.00707 -0.01452 56 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00416 57 1D-2 0.00109 -0.02689 0.01248 -0.00624 0.01045 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.03648 0.03898 -0.04940 -0.17764 -0.03588 2 1PX 0.26431 0.14702 -0.19832 -0.03471 -0.24584 3 1PY 0.10021 0.17442 0.21501 -0.03007 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0.85412 38 14 H 1S 0.00000 0.00000 0.79084 39 15 O 1S 0.00000 0.00000 0.00000 1.86898 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59187 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50864 42 1PZ 0.00000 1.58931 43 16 H 1S 0.00000 0.00000 0.84542 44 17 H 1S 0.00000 0.00000 0.00000 0.81136 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88506 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.49435 47 1PY 0.00000 1.70007 48 1PZ 0.00000 0.00000 1.62410 49 19 S 1S 0.00000 0.00000 0.00000 1.83801 50 1PX 0.00000 0.00000 0.00000 0.00000 0.77483 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76267 52 1PZ 0.00000 1.04892 53 1D 0 0.00000 0.00000 0.08569 54 1D+1 0.00000 0.00000 0.00000 0.07033 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.06082 57 1D-2 0.00000 0.10478 Gross orbital populations: 1 1 1 C 1S 1.10530 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01819 5 2 C 1S 1.10612 6 1PX 0.96975 7 1PY 1.06337 8 1PZ 0.98583 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03892 13 4 C 1S 1.07996 14 1PX 0.91868 15 1PY 0.94566 16 1PZ 0.95999 17 5 C 1S 1.10881 18 1PX 0.98438 19 1PY 1.07204 20 1PZ 1.04234 21 6 C 1S 1.10525 22 1PX 1.02441 23 1PY 1.00302 24 1PZ 0.97847 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09791 29 1PX 0.88603 30 1PY 1.04869 31 1PZ 0.98810 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17208 35 1PZ 1.20835 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.79084 39 15 O 1S 1.86898 40 1PX 1.59187 41 1PY 1.50864 42 1PZ 1.58931 43 16 H 1S 0.84542 44 17 H 1S 0.81136 45 18 O 1S 1.88506 46 1PX 1.49435 47 1PY 1.70007 48 1PZ 1.62410 49 19 S 1S 1.83801 50 1PX 0.77483 51 1PY 0.76267 52 1PZ 1.04892 53 1D 0 0.08569 54 1D+1 0.07033 55 1D-1 0.03363 56 1D+2 0.06082 57 1D-2 0.10478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207567 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851094 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020727 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611932 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846408 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790843 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845419 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811363 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703588 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.779669 Mulliken charges: 1 1 C -0.166740 2 C -0.125074 3 C -0.100473 4 C 0.095709 5 C -0.207567 6 C -0.111155 7 H 0.138403 8 H 0.150861 9 H 0.148906 10 C -0.020727 11 C -0.611932 12 H 0.153592 13 H 0.145876 14 H 0.209157 15 O -0.558796 16 H 0.154581 17 H 0.188637 18 O -0.703588 19 S 1.220331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015879 2 C 0.023832 3 C -0.100473 4 C 0.095709 5 C -0.053976 6 C 0.034721 10 C 0.272257 11 C -0.214138 15 O -0.558796 18 O -0.703588 19 S 1.220331 APT charges: 1 1 C -0.263771 2 C -0.105625 3 C -0.146070 4 C 0.210377 5 C -0.271629 6 C -0.104344 7 H 0.108381 8 H 0.194152 9 H 0.173435 10 C 0.101593 11 C -0.820996 12 H 0.180919 13 H 0.181977 14 H 0.207810 15 O -0.760357 16 H 0.129596 17 H 0.214069 18 O -0.817158 19 S 1.587619 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069618 2 C 0.067809 3 C -0.146070 4 C 0.210377 5 C -0.090710 6 C 0.077632 10 C 0.339569 11 C -0.399117 15 O -0.760357 18 O -0.817158 19 S 1.587619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9714 Y= -0.9221 Z= 0.8328 Tot= 4.1612 N-N= 3.410999786656D+02 E-N=-6.104175167287D+02 KE=-3.436846865416D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160753 -0.937681 2 O -1.111254 -1.081556 3 O -1.070994 -0.934244 4 O -1.003807 -0.991745 5 O -0.982880 -0.937129 6 O -0.916735 -0.877252 7 O -0.870009 -0.845269 8 O -0.806938 -0.725404 9 O -0.787874 -0.763312 10 O -0.716395 -0.688447 11 O -0.653325 -0.584980 12 O -0.620926 -0.557303 13 O -0.609319 -0.553366 14 O -0.586253 -0.580627 15 O -0.563396 -0.506707 16 O -0.544225 -0.499022 17 O -0.535615 -0.487230 18 O -0.528069 -0.496010 19 O -0.518419 -0.443243 20 O -0.494421 -0.437658 21 O -0.475225 -0.434423 22 O -0.468355 -0.425727 23 O -0.454672 -0.354941 24 O -0.449176 -0.417593 25 O -0.406901 -0.288822 26 O -0.399296 -0.284450 27 O -0.365656 -0.389267 28 O -0.358151 -0.384332 29 O -0.326917 -0.276493 30 V -0.004165 -0.254696 31 V -0.001279 -0.276136 32 V 0.010792 -0.144360 33 V 0.030060 -0.154879 34 V 0.044746 -0.118390 35 V 0.083886 -0.235321 36 V 0.111886 -0.148594 37 V 0.123869 -0.198469 38 V 0.133842 -0.196888 39 V 0.157426 -0.230054 40 V 0.164687 -0.216549 41 V 0.169256 -0.171516 42 V 0.174049 -0.205554 43 V 0.176355 -0.223965 44 V 0.182993 -0.226138 45 V 0.190644 -0.240635 46 V 0.195708 -0.245613 47 V 0.199527 -0.257201 48 V 0.204692 -0.250307 49 V 0.207686 -0.124609 50 V 0.209736 -0.209543 51 V 0.213655 -0.151546 52 V 0.215523 -0.228906 53 V 0.218248 -0.228649 54 V 0.221874 -0.191963 55 V 0.229604 -0.122927 56 V 0.233623 -0.106222 57 V 0.265494 -0.030358 Total kinetic energy from orbitals=-3.436846865416D+01 Exact polarizability: 142.013 3.484 102.858 8.204 0.307 38.572 Approx polarizability: 106.387 5.826 95.498 10.284 0.283 30.851 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 --- -1.1336 -0.6113 -0.0710 0.5978 1.1609 1.2949 Low frequencies --- 46.0975 115.6990 147.1292 Diagonal vibrational polarizability: 36.8324884 35.4027028 54.2580794 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 -- 46.0975 115.6990 147.1292 Red. masses -- 5.4258 4.9224 3.6121 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5093 3.4697 5.3381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.19 0.04 -0.03 0.03 -0.07 0.06 0.17 2 6 0.01 0.00 0.10 0.02 -0.01 0.20 -0.09 0.01 0.10 3 6 0.02 0.02 -0.06 0.02 0.00 0.14 -0.04 -0.05 -0.08 4 6 0.00 0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 -0.09 5 6 -0.03 -0.01 -0.05 0.04 -0.02 -0.16 0.04 -0.02 -0.16 6 6 -0.04 -0.02 0.11 0.06 -0.05 -0.21 0.00 0.04 -0.03 7 1 0.05 -0.05 -0.15 0.23 0.03 -0.08 -0.17 -0.32 -0.11 8 1 -0.02 -0.04 0.32 0.04 -0.04 0.06 -0.11 0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 0.02 0.19 10 6 0.02 0.01 -0.14 0.06 0.03 -0.01 -0.07 -0.10 -0.16 11 6 -0.01 0.09 -0.25 0.01 -0.01 0.18 -0.01 -0.09 0.09 12 1 -0.05 -0.01 -0.12 0.05 -0.03 -0.31 0.10 -0.03 -0.28 13 1 -0.06 -0.04 0.17 0.08 -0.07 -0.42 0.03 0.07 -0.05 14 1 -0.06 0.34 -0.25 0.00 -0.20 0.19 -0.10 -0.26 0.12 15 8 0.01 0.05 -0.15 -0.13 0.12 -0.19 0.08 -0.01 0.04 16 1 0.01 0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 -0.39 17 1 -0.05 0.01 -0.49 0.02 0.05 0.36 0.03 -0.03 0.27 18 8 -0.14 -0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 -0.02 19 16 0.09 -0.01 0.04 -0.04 0.08 0.01 0.02 0.02 0.05 4 5 6 A A A Frequencies -- 236.6777 270.8151 296.5205 Red. masses -- 3.8987 4.8843 5.1603 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4564 3.1989 19.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.11 0.09 0.06 0.09 0.08 -0.02 0.03 2 6 -0.01 0.01 0.13 0.08 0.00 -0.10 0.11 0.05 0.05 3 6 0.02 -0.04 0.14 0.08 -0.03 -0.06 0.11 0.08 -0.03 4 6 0.04 -0.05 0.15 0.05 -0.03 -0.05 0.02 0.09 0.02 5 6 0.07 0.00 0.13 0.12 0.03 -0.10 -0.02 0.04 0.01 6 6 0.08 0.03 -0.12 0.09 0.06 0.08 0.01 -0.02 -0.05 7 1 0.05 -0.37 -0.12 0.13 0.21 0.06 -0.17 -0.49 -0.05 8 1 0.05 0.06 -0.29 0.06 0.09 0.22 0.10 -0.07 0.06 9 1 -0.07 0.03 0.23 0.05 0.00 -0.21 0.15 0.04 0.10 10 6 -0.02 -0.13 -0.09 0.09 0.00 0.07 -0.03 -0.12 -0.13 11 6 0.02 0.02 -0.08 0.01 -0.06 0.10 -0.03 0.17 0.01 12 1 0.10 0.00 0.24 0.17 0.02 -0.20 -0.07 0.05 0.03 13 1 0.13 0.05 -0.31 0.08 0.07 0.20 -0.01 -0.07 -0.13 14 1 0.14 0.24 -0.12 0.04 -0.37 0.13 -0.03 0.29 0.00 15 8 -0.04 -0.02 -0.07 0.04 -0.10 -0.04 0.21 -0.13 0.16 16 1 -0.11 -0.06 -0.31 0.12 -0.06 0.29 -0.19 -0.02 -0.46 17 1 -0.05 -0.04 -0.27 0.07 0.04 0.41 -0.04 0.14 -0.10 18 8 -0.11 0.21 0.07 -0.29 0.10 0.12 -0.07 -0.19 -0.08 19 16 -0.02 -0.05 -0.03 -0.12 -0.01 -0.08 -0.15 0.06 0.01 7 8 9 A A A Frequencies -- 341.1234 351.3873 431.1261 Red. masses -- 3.8811 4.5238 3.4627 Frc consts -- 0.2661 0.3291 0.3792 IR Inten -- 7.6123 13.0928 39.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 -0.07 0.07 -0.07 -0.04 -0.07 -0.03 2 6 0.07 0.05 0.10 -0.14 0.00 0.15 -0.01 -0.01 -0.05 3 6 0.03 0.17 -0.05 -0.06 -0.11 -0.06 -0.05 0.07 0.14 4 6 -0.06 0.18 -0.01 -0.04 -0.11 -0.04 0.04 0.05 0.07 5 6 -0.16 0.08 0.07 0.00 -0.02 0.15 0.00 -0.03 -0.08 6 6 -0.10 -0.06 -0.07 -0.01 0.07 -0.08 -0.01 -0.06 0.07 7 1 -0.01 0.12 -0.07 -0.01 0.23 0.06 -0.18 -0.41 0.01 8 1 0.04 -0.17 -0.02 -0.08 0.12 -0.16 -0.02 -0.07 -0.12 9 1 0.16 0.05 0.26 -0.26 0.03 0.40 0.08 -0.03 -0.21 10 6 -0.01 0.11 -0.07 0.08 0.06 0.02 -0.13 -0.03 -0.01 11 6 0.03 -0.08 0.09 -0.03 -0.12 -0.05 0.10 -0.02 0.00 12 1 -0.29 0.10 0.20 0.05 -0.01 0.42 -0.03 -0.04 -0.30 13 1 -0.15 -0.15 -0.19 0.04 0.11 -0.19 -0.02 -0.05 0.17 14 1 0.06 -0.42 0.12 -0.03 -0.30 -0.03 0.23 -0.31 0.00 15 8 0.08 -0.11 -0.07 0.19 0.00 0.09 -0.03 0.10 0.15 16 1 -0.13 0.10 0.01 0.23 0.01 0.12 -0.20 0.08 -0.41 17 1 0.23 0.00 0.37 -0.11 -0.05 0.15 0.09 0.06 0.27 18 8 -0.02 0.07 0.05 -0.08 -0.11 0.05 -0.08 -0.03 0.06 19 16 0.05 -0.11 -0.03 0.06 0.11 -0.11 0.09 0.03 -0.13 10 11 12 A A A Frequencies -- 445.6597 468.6109 558.3120 Red. masses -- 3.0392 3.5943 4.0361 Frc consts -- 0.3556 0.4650 0.7413 IR Inten -- 9.9580 0.2459 5.8579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 2 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 3 6 -0.02 -0.02 0.06 0.05 -0.03 0.22 0.08 -0.04 0.07 4 6 -0.06 -0.01 0.26 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 5 6 -0.04 -0.03 -0.02 -0.08 0.01 -0.14 -0.09 0.15 0.06 6 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 7 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 8 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 9 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 10 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 12 1 0.01 -0.04 -0.21 0.02 -0.02 -0.43 -0.04 0.15 0.26 13 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 14 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.05 15 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 16 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 17 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.02 -0.07 -0.09 0.07 18 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 19 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 578.4888 643.4584 692.1967 Red. masses -- 5.4948 7.7070 4.5212 Frc consts -- 1.0834 1.8801 1.2763 IR Inten -- 5.6366 72.1940 23.6600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 0.01 0.00 0.03 -0.05 -0.14 -0.04 0.05 2 6 0.05 0.28 -0.05 0.00 0.03 0.05 -0.05 0.04 -0.06 3 6 0.18 -0.03 -0.01 0.05 -0.04 -0.16 -0.06 0.06 0.28 4 6 0.14 -0.02 -0.13 0.00 -0.02 0.10 0.08 0.01 -0.21 5 6 -0.08 -0.25 0.06 0.00 -0.06 -0.05 0.06 -0.02 0.08 6 6 -0.22 0.02 -0.08 -0.05 0.03 0.03 0.09 -0.08 -0.03 7 1 0.15 -0.26 0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 8 1 -0.09 -0.15 0.20 0.01 -0.01 -0.08 -0.16 0.02 0.03 9 1 0.01 0.27 0.00 -0.06 0.05 0.32 0.07 0.00 -0.50 10 6 0.09 -0.19 0.11 0.13 0.11 -0.06 0.06 0.14 -0.04 11 6 0.09 0.11 0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 12 1 -0.11 -0.22 0.33 0.05 -0.07 -0.15 -0.03 0.00 0.30 13 1 -0.11 0.15 -0.10 -0.04 0.07 0.17 0.16 0.01 -0.18 14 1 0.04 -0.10 0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 15 8 -0.09 0.02 0.01 0.13 0.44 0.12 0.12 0.06 -0.03 16 1 0.09 -0.17 0.03 0.46 0.12 -0.31 -0.07 0.20 -0.21 17 1 0.11 0.16 0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 18 8 -0.01 0.01 0.01 -0.07 -0.02 -0.05 -0.01 0.00 -0.03 19 16 0.02 0.00 -0.02 -0.09 -0.25 -0.01 -0.10 -0.03 0.07 16 17 18 A A A Frequencies -- 742.8426 798.4090 831.0100 Red. masses -- 4.8011 1.2224 5.2337 Frc consts -- 1.5609 0.4591 2.1295 IR Inten -- 26.7560 49.9715 8.1592 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.06 -0.27 -0.12 -0.04 2 6 -0.08 -0.12 -0.03 0.00 0.00 0.05 -0.06 0.15 -0.03 3 6 -0.07 -0.06 0.14 0.00 -0.01 -0.04 0.07 -0.02 -0.08 4 6 -0.01 -0.03 -0.14 0.01 0.00 -0.02 -0.10 0.08 0.06 5 6 0.01 0.04 0.01 0.00 -0.01 0.05 0.05 0.27 0.01 6 6 0.05 0.02 -0.03 -0.02 0.01 0.06 0.22 -0.17 0.06 7 1 0.13 -0.08 -0.04 -0.05 0.10 0.01 0.20 -0.20 0.05 8 1 -0.07 0.15 0.11 0.08 -0.04 -0.55 -0.31 0.02 -0.02 9 1 -0.14 -0.11 -0.14 0.03 -0.02 -0.34 0.02 0.14 0.22 10 6 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.14 -0.19 0.09 11 6 -0.20 0.37 0.16 -0.01 0.05 -0.03 -0.11 0.00 -0.05 12 1 -0.01 0.06 0.35 0.06 -0.04 -0.40 -0.12 0.25 -0.28 13 1 0.02 0.01 0.08 0.06 -0.03 -0.54 0.23 -0.13 -0.05 14 1 -0.25 0.05 0.16 -0.04 -0.15 0.00 -0.09 -0.19 -0.03 15 8 0.06 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.03 -0.01 16 1 0.02 0.02 -0.08 0.07 -0.05 0.08 0.21 -0.18 0.04 17 1 -0.20 0.39 0.39 0.01 0.11 0.18 -0.07 0.05 0.12 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 16 0.09 -0.10 -0.06 0.00 -0.01 0.01 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 862.7667 881.2985 902.3572 Red. masses -- 1.7940 2.9506 1.4699 Frc consts -- 0.7868 1.3502 0.7052 IR Inten -- 82.8502 5.0238 11.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.01 0.03 0.01 0.00 -0.04 2 6 0.02 0.07 0.03 -0.08 -0.16 0.04 -0.02 -0.05 -0.10 3 6 0.02 0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 0.02 4 6 0.00 -0.03 -0.08 0.01 0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 0.01 -0.03 -0.06 0.14 -0.06 -0.03 0.01 0.09 6 6 0.03 -0.02 0.02 -0.09 0.02 -0.02 -0.03 0.02 0.06 7 1 -0.03 -0.07 0.03 0.10 0.00 0.01 0.09 -0.18 0.00 8 1 0.03 -0.07 -0.35 -0.03 0.07 -0.20 -0.04 0.05 0.24 9 1 0.11 0.04 -0.25 -0.18 -0.15 -0.27 -0.11 -0.01 0.53 10 6 -0.01 0.02 0.02 0.08 -0.15 0.02 0.03 0.02 0.04 11 6 -0.05 -0.09 0.17 0.22 0.02 0.06 0.04 -0.01 0.06 12 1 -0.01 0.02 0.19 -0.23 0.17 0.21 0.06 -0.03 -0.54 13 1 0.05 -0.03 -0.15 -0.18 -0.09 0.04 0.01 -0.03 -0.41 14 1 -0.21 0.51 0.11 0.24 0.27 0.02 -0.08 0.19 0.05 15 8 -0.01 0.00 0.01 0.02 0.02 -0.01 0.01 -0.01 -0.01 16 1 -0.08 0.05 -0.07 0.30 -0.19 0.10 -0.09 0.07 -0.13 17 1 -0.07 -0.29 -0.49 0.42 -0.06 -0.17 0.11 -0.07 -0.13 18 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 19 16 0.03 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 949.1323 971.5966 984.8610 Red. masses -- 1.5612 1.7184 1.7034 Frc consts -- 0.8286 0.9557 0.9734 IR Inten -- 8.7952 6.7410 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 0.01 0.00 0.01 -0.01 -0.15 2 6 0.02 0.04 0.08 0.05 0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 -0.01 0.04 -0.01 -0.01 0.11 0.01 0.00 -0.05 4 6 0.00 0.01 -0.05 0.00 0.01 0.00 0.00 -0.01 0.02 5 6 0.00 0.02 0.10 0.02 0.00 -0.08 0.01 -0.01 -0.08 6 6 0.01 -0.02 -0.05 -0.01 -0.01 0.09 -0.02 0.02 0.14 7 1 -0.13 0.33 -0.02 -0.13 0.46 -0.05 0.03 -0.14 0.02 8 1 -0.03 -0.02 0.46 0.04 -0.07 0.03 -0.08 0.06 0.57 9 1 0.08 0.01 -0.37 -0.01 0.06 0.40 0.04 -0.03 -0.40 10 6 -0.05 -0.06 -0.07 -0.08 -0.08 -0.10 0.03 0.02 0.03 11 6 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 12 1 0.03 -0.02 -0.47 -0.07 0.03 0.35 -0.02 0.02 0.28 13 1 -0.03 0.00 0.24 0.05 -0.05 -0.43 0.07 -0.03 -0.55 14 1 -0.17 0.11 0.05 -0.01 0.00 0.00 0.07 -0.03 -0.02 15 8 0.01 0.02 0.02 0.02 0.03 0.02 -0.01 -0.01 -0.01 16 1 0.20 -0.16 0.24 0.24 -0.21 0.33 -0.07 0.06 -0.10 17 1 0.08 -0.05 -0.08 -0.01 -0.01 -0.02 -0.04 0.01 0.02 18 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 19 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1839 1067.9873 1084.6484 Red. masses -- 1.8459 6.4759 2.4158 Frc consts -- 1.1949 4.3519 1.6745 IR Inten -- 79.0553 151.0980 78.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 -0.03 0.11 -0.01 -0.03 0.03 -0.01 2 6 -0.06 0.02 0.00 0.12 0.01 0.01 0.04 0.01 -0.01 3 6 0.04 0.06 0.01 -0.07 -0.11 0.02 -0.02 -0.06 0.04 4 6 0.05 -0.08 -0.06 -0.08 0.10 -0.02 -0.02 0.00 -0.06 5 6 -0.08 0.04 0.01 0.11 -0.03 0.02 0.03 0.05 0.01 6 6 0.03 0.06 -0.01 -0.03 -0.11 0.01 -0.02 -0.03 0.00 7 1 0.09 0.09 -0.04 -0.29 -0.03 0.12 -0.21 0.01 0.04 8 1 -0.03 0.05 0.00 0.11 -0.21 0.03 0.03 -0.11 0.02 9 1 0.15 -0.01 -0.02 -0.24 0.06 0.00 -0.08 0.03 0.01 10 6 -0.06 -0.04 0.02 0.03 0.06 -0.01 0.16 0.10 -0.14 11 6 0.01 -0.02 0.03 -0.04 0.01 0.03 0.03 -0.01 0.03 12 1 0.09 0.02 -0.08 -0.21 0.00 -0.05 -0.11 0.05 -0.07 13 1 -0.13 -0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 14 1 0.65 0.06 -0.12 -0.10 0.11 0.03 0.59 0.06 -0.11 15 8 0.04 0.03 -0.02 -0.04 -0.04 0.01 -0.13 -0.08 0.09 16 1 -0.10 -0.04 0.15 0.36 0.05 -0.34 0.33 0.05 -0.23 17 1 -0.60 0.03 0.04 0.20 -0.03 -0.10 -0.52 0.04 0.06 18 8 0.09 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 19 16 -0.05 -0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 28 29 30 A A A Frequencies -- 1103.9884 1131.3908 1150.4878 Red. masses -- 2.5031 1.3008 1.4231 Frc consts -- 1.7975 0.9811 1.1098 IR Inten -- 7.0975 20.5815 8.3982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 0.01 3 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 4 6 -0.02 0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 5 6 0.08 -0.03 0.03 0.01 -0.01 0.00 0.06 0.04 0.01 6 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 -0.01 7 1 0.09 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 8 1 0.12 -0.14 0.02 -0.01 0.05 -0.01 0.08 -0.41 0.03 9 1 -0.39 0.06 -0.07 -0.18 0.02 -0.03 0.46 -0.13 0.06 10 6 -0.12 -0.04 0.12 0.03 0.01 -0.09 -0.01 -0.02 0.00 11 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.43 0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 13 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 14 1 0.50 -0.01 -0.11 -0.04 0.03 0.01 0.12 -0.02 -0.03 15 8 0.10 0.04 -0.09 -0.04 0.01 0.09 0.01 0.01 0.00 16 1 -0.21 0.02 0.04 -0.48 -0.01 0.34 -0.07 -0.02 0.08 17 1 -0.34 -0.01 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 18 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 19 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8536 1199.9512 1236.7614 Red. masses -- 1.4208 1.1320 1.2290 Frc consts -- 1.1203 0.9603 1.1076 IR Inten -- 9.0958 54.9066 25.8881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 -0.01 0.02 0.00 0.02 -0.06 0.02 -0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.03 0.00 0.02 0.00 0.02 0.01 0.06 0.00 -0.03 8 1 -0.23 0.59 -0.07 0.03 -0.08 0.01 -0.22 0.50 -0.06 9 1 0.32 -0.10 0.05 0.05 -0.01 0.01 0.30 -0.02 0.04 10 6 0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 -0.04 -0.03 -0.02 -0.01 12 1 -0.40 -0.04 -0.05 -0.20 0.03 0.00 0.37 -0.05 0.04 13 1 0.29 0.37 0.01 0.04 0.08 0.00 -0.20 -0.28 -0.01 14 1 0.02 -0.08 -0.01 -0.37 0.57 0.02 0.26 0.33 -0.09 15 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.15 -0.07 0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.02 17 1 -0.14 -0.05 -0.10 -0.34 0.19 0.56 0.26 0.07 0.26 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9283 1265.1634 1268.5988 Red. masses -- 1.2915 1.2154 1.1295 Frc consts -- 1.1813 1.1462 1.0710 IR Inten -- 29.8521 18.2166 26.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 0.02 -0.03 0.02 -0.02 0.01 -0.02 0.01 4 6 -0.06 -0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.27 0.11 0.10 0.50 0.27 -0.21 -0.06 0.67 0.03 8 1 0.00 0.00 0.00 0.12 -0.20 0.02 -0.07 0.12 -0.02 9 1 -0.29 0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 10 6 0.01 0.01 -0.02 -0.05 -0.01 0.04 0.04 -0.06 0.03 11 6 -0.02 0.00 0.00 -0.05 -0.01 -0.01 0.04 0.02 0.01 12 1 -0.07 0.01 -0.01 -0.17 0.00 -0.03 -0.01 0.02 0.00 13 1 0.34 0.42 0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 14 1 0.31 0.26 -0.09 0.18 0.11 -0.06 -0.10 -0.13 0.04 15 8 0.00 0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 16 1 -0.27 0.05 0.05 0.40 0.03 -0.47 -0.45 0.17 -0.48 17 1 0.45 0.04 0.21 0.28 0.01 0.09 -0.14 -0.01 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8827 1294.1354 1354.1114 Red. masses -- 1.8484 1.5705 4.1436 Frc consts -- 1.7645 1.5497 4.4765 IR Inten -- 24.4212 39.6170 5.3365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 2 6 0.02 0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 3 6 0.05 -0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 0.02 4 6 -0.04 -0.12 0.00 0.05 0.00 0.00 0.25 0.04 0.04 5 6 0.00 0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 6 6 0.00 0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 7 1 0.00 -0.15 -0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 8 1 -0.05 0.08 -0.01 0.17 -0.33 0.04 -0.23 0.09 -0.03 9 1 0.63 -0.05 0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 10 6 -0.09 0.09 0.00 0.12 -0.05 -0.02 -0.09 0.06 -0.02 11 6 0.09 0.06 0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.02 12 1 -0.65 0.12 -0.09 -0.34 0.01 -0.04 -0.44 0.15 -0.07 13 1 0.01 0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 14 1 -0.05 -0.14 0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 15 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 16 1 -0.04 0.03 0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 17 1 0.07 0.00 -0.10 0.30 -0.01 0.08 0.16 -0.05 0.03 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1490.1775 1532.3124 1638.7797 Red. masses -- 4.9347 5.0437 10.4076 Frc consts -- 6.4564 6.9774 16.4681 IR Inten -- 14.7474 38.8743 4.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 -0.03 0.06 0.18 -0.01 -0.16 0.45 -0.05 2 6 -0.03 -0.18 0.01 -0.21 -0.02 -0.02 0.15 -0.21 0.03 3 6 0.26 0.04 0.03 0.16 -0.23 0.03 0.04 0.38 -0.02 4 6 -0.23 0.11 -0.04 0.25 0.20 0.03 0.13 -0.47 0.05 5 6 -0.04 -0.18 0.01 -0.21 0.07 -0.03 -0.13 0.19 -0.03 6 6 0.24 0.13 0.02 0.01 -0.19 0.01 -0.06 -0.33 0.01 7 1 -0.02 0.08 0.00 -0.08 0.06 0.03 0.04 0.00 -0.02 8 1 0.13 -0.52 0.05 0.16 -0.15 0.03 0.06 -0.12 0.02 9 1 0.04 -0.16 0.01 0.46 -0.10 0.06 -0.10 -0.09 0.00 10 6 -0.07 0.02 -0.01 -0.04 0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 -0.06 -0.01 -0.01 0.03 -0.01 12 1 -0.04 -0.15 0.00 0.49 -0.01 0.06 0.02 0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 0.02 0.11 0.02 0.01 14 1 0.01 0.04 0.00 -0.08 -0.01 0.02 0.03 -0.04 -0.01 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.07 -0.01 -0.04 -0.15 0.05 -0.03 0.17 -0.03 0.02 17 1 -0.12 0.01 0.00 -0.13 -0.03 -0.03 0.23 -0.01 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9055 2652.9701 2655.3450 Red. masses -- 10.9557 1.0842 1.0856 Frc consts -- 17.5715 4.4962 4.5099 IR Inten -- 16.7974 67.3867 88.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.07 0.02 -0.13 0.01 -0.31 0.28 -0.01 0.68 8 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.00 -0.01 0.01 0.02 0.03 -0.03 -0.04 -0.06 11 6 0.03 0.01 0.01 -0.01 0.04 -0.07 0.00 0.02 -0.03 12 1 -0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 -0.03 0.16 0.08 0.72 0.07 0.03 0.31 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 -0.02 -0.01 -0.04 -0.22 -0.04 0.09 0.52 0.10 17 1 0.00 0.00 0.02 -0.04 -0.51 0.15 -0.02 -0.23 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0046 2734.2952 2747.4154 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6265 4.7569 IR Inten -- 60.5209 89.7225 14.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 7 1 -0.22 -0.03 -0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 9 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 10 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 14 1 0.01 0.00 0.04 0.12 0.03 0.57 0.01 0.00 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.15 0.76 0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 17 1 0.00 0.06 -0.02 0.04 0.74 -0.27 0.00 0.05 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0850 2757.7730 2766.7448 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.6872 213.2382 135.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 9 1 0.09 0.69 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 13 1 -0.48 0.36 -0.09 -0.15 0.11 -0.03 0.41 -0.31 0.07 14 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 17 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.078592621.002353181.25337 X 0.99998 -0.00026 0.00617 Y 0.00032 0.99996 -0.00941 Z -0.00617 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42547 0.68857 0.56731 Zero-point vibrational energy 356047.3 (Joules/Mol) 85.09734 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.32 166.46 211.69 340.53 389.64 (Kelvin) 426.63 490.80 505.57 620.29 641.20 674.23 803.29 832.32 925.79 995.92 1068.78 1148.73 1195.64 1241.33 1267.99 1298.29 1365.59 1397.91 1416.99 1508.10 1536.59 1560.57 1588.39 1627.82 1655.29 1664.45 1726.46 1779.42 1792.61 1820.29 1825.23 1831.39 1861.97 1948.26 2144.03 2204.65 2357.84 2373.84 3817.03 3820.44 3913.48 3934.04 3952.91 3959.63 3967.82 3980.72 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.339 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644778D-46 -46.190590 -106.357763 Total V=0 0.153505D+17 16.186121 37.269921 Vib (Bot) 0.844710D-60 -60.073292 -138.323868 Vib (Bot) 1 0.448610D+01 0.651869 1.500985 Vib (Bot) 2 0.176801D+01 0.247486 0.569857 Vib (Bot) 3 0.137930D+01 0.139659 0.321577 Vib (Bot) 4 0.829719D+00 -0.081069 -0.186668 Vib (Bot) 5 0.713332D+00 -0.146708 -0.337808 Vib (Bot) 6 0.642612D+00 -0.192051 -0.442214 Vib (Bot) 7 0.543947D+00 -0.264443 -0.608903 Vib (Bot) 8 0.524587D+00 -0.280182 -0.645144 Vib (Bot) 9 0.403793D+00 -0.393841 -0.906854 Vib (Bot) 10 0.386146D+00 -0.413248 -0.951539 Vib (Bot) 11 0.360366D+00 -0.443256 -1.020635 Vib (Bot) 12 0.278837D+00 -0.554650 -1.277129 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332516 Vib (V=0) 0.201103D+03 2.303418 5.303817 Vib (V=0) 1 0.501388D+01 0.700174 1.612210 Vib (V=0) 2 0.233736D+01 0.368725 0.849020 Vib (V=0) 3 0.196713D+01 0.293833 0.676576 Vib (V=0) 4 0.146873D+01 0.166941 0.384396 Vib (V=0) 5 0.137112D+01 0.137074 0.315625 Vib (V=0) 6 0.131422D+01 0.118667 0.273241 Vib (V=0) 7 0.123884D+01 0.093014 0.214172 Vib (V=0) 8 0.122470D+01 0.088030 0.202697 Vib (V=0) 9 0.114269D+01 0.057928 0.133384 Vib (V=0) 10 0.113175D+01 0.053751 0.123766 Vib (V=0) 11 0.111633D+01 0.047793 0.110047 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891638D+06 5.950189 13.700816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003348 0.000007076 0.000001781 2 6 0.000012995 -0.000003753 -0.000002347 3 6 -0.000010674 0.000000838 -0.000002901 4 6 -0.000000245 0.000008115 0.000003219 5 6 0.000009663 -0.000002432 0.000000493 6 6 -0.000004351 -0.000005422 0.000000058 7 1 -0.000003077 -0.000001403 -0.000000973 8 1 0.000000077 -0.000000438 -0.000001575 9 1 -0.000001355 0.000001392 -0.000000605 10 6 0.000018252 0.000000658 0.000008789 11 6 -0.000003116 -0.000007534 -0.000007101 12 1 -0.000001001 -0.000001463 0.000000334 13 1 0.000000841 0.000000314 0.000000526 14 1 -0.000001659 -0.000000019 0.000004834 15 8 -0.000016720 0.000001141 -0.000004797 16 1 -0.000002170 -0.000006390 -0.000000271 17 1 0.000000963 0.000007953 -0.000000111 18 8 -0.000003471 0.000000687 0.000003244 19 16 0.000008396 0.000000681 -0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018252 RMS 0.000005448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011365 RMS 0.000002565 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21234 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28122 0.33877 0.38441 0.40295 Eigenvalues --- 0.48160 0.49198 0.52693 0.53114 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 66.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016091 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 0.00000 0.00000 0.00003 0.00003 2.63825 R2 2.64472 0.00000 0.00000 -0.00003 -0.00003 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64722 -0.00001 0.00000 -0.00004 -0.00004 2.64719 R5 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R6 2.66175 0.00000 0.00000 0.00003 0.00003 2.66178 R7 2.83886 0.00000 0.00000 0.00002 0.00002 2.83888 R8 2.65593 -0.00001 0.00000 -0.00003 -0.00003 2.65590 R9 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R10 2.63722 0.00000 0.00000 0.00003 0.00003 2.63724 R11 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R14 2.70760 -0.00001 0.00000 -0.00005 -0.00005 2.70755 R15 2.09523 0.00001 0.00000 0.00002 0.00002 2.09525 R16 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 R17 2.08982 0.00001 0.00000 0.00003 0.00003 2.08984 R18 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R19 3.17312 0.00000 0.00000 0.00002 0.00002 3.17314 R20 2.76839 0.00000 0.00000 -0.00001 -0.00001 2.76838 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09525 0.00000 0.00000 -0.00002 -0.00002 2.09523 A3 2.09527 0.00000 0.00000 0.00002 0.00002 2.09528 A4 2.09844 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09143 0.00000 0.00000 -0.00002 -0.00002 2.09141 A6 2.09331 0.00000 0.00000 0.00003 0.00003 2.09334 A7 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A8 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A9 2.08058 0.00000 0.00000 0.00000 0.00000 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10392 0.00000 0.00000 -0.00001 -0.00001 2.10391 A12 2.09658 0.00000 0.00000 0.00002 0.00002 2.09660 A13 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A14 2.09366 0.00000 0.00000 0.00002 0.00002 2.09368 A15 2.08989 0.00000 0.00000 -0.00002 -0.00002 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A18 2.09226 0.00000 0.00000 -0.00002 -0.00002 2.09224 A19 1.96477 0.00000 0.00000 -0.00001 -0.00001 1.96476 A20 1.90109 0.00000 0.00000 -0.00004 -0.00004 1.90105 A21 1.97788 0.00000 0.00000 -0.00001 -0.00001 1.97787 A22 1.91524 0.00000 0.00000 0.00006 0.00006 1.91530 A23 1.90226 0.00000 0.00000 -0.00003 -0.00003 1.90223 A24 1.79462 0.00000 0.00000 0.00004 0.00004 1.79466 A25 1.91818 0.00000 0.00000 -0.00002 -0.00002 1.91816 A26 1.96182 0.00000 0.00000 0.00002 0.00002 1.96184 A27 1.98120 0.00000 0.00000 -0.00002 -0.00002 1.98117 A28 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A29 1.89510 0.00000 0.00000 0.00001 0.00001 1.89511 A30 1.87177 0.00000 0.00000 0.00003 0.00003 1.87180 A31 2.08412 0.00001 0.00000 0.00002 0.00002 2.08414 A32 1.77651 0.00000 0.00000 -0.00005 -0.00005 1.77646 A33 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 A34 1.91204 0.00000 0.00000 0.00001 0.00001 1.91205 D1 -0.01323 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D2 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D3 3.13430 0.00000 0.00000 -0.00006 -0.00006 3.13424 D4 -0.00953 0.00000 0.00000 -0.00004 -0.00004 -0.00957 D5 0.01079 0.00000 0.00000 0.00009 0.00009 0.01087 D6 -3.13230 0.00000 0.00000 0.00009 0.00009 -3.13221 D7 -3.13674 0.00000 0.00000 0.00009 0.00009 -3.13665 D8 0.00336 0.00000 0.00000 0.00009 0.00009 0.00345 D9 0.00057 0.00000 0.00000 -0.00006 -0.00006 0.00051 D10 3.10269 0.00000 0.00000 -0.00017 -0.00017 3.10252 D11 -3.13878 0.00000 0.00000 -0.00008 -0.00008 -3.13886 D12 -0.03666 0.00000 0.00000 -0.00019 -0.00019 -0.03685 D13 0.01442 0.00000 0.00000 0.00014 0.00014 0.01456 D14 -3.09608 0.00000 0.00000 0.00021 0.00021 -3.09587 D15 -3.08830 0.00000 0.00000 0.00025 0.00025 -3.08805 D16 0.08439 0.00000 0.00000 0.00032 0.00032 0.08470 D17 1.89254 0.00000 0.00000 -0.00012 -0.00012 1.89243 D18 -2.26229 0.00000 0.00000 -0.00008 -0.00008 -2.26237 D19 -0.27631 0.00000 0.00000 -0.00006 -0.00006 -0.27637 D20 -1.28820 0.00000 0.00000 -0.00022 -0.00022 -1.28842 D21 0.84016 0.00000 0.00000 -0.00018 -0.00018 0.83997 D22 2.82614 0.00000 0.00000 -0.00017 -0.00017 2.82597 D23 -0.01689 0.00000 0.00000 -0.00011 -0.00011 -0.01700 D24 3.13341 0.00000 0.00000 -0.00008 -0.00008 3.13333 D25 3.09374 0.00000 0.00000 -0.00018 -0.00018 3.09356 D26 -0.03915 0.00000 0.00000 -0.00015 -0.00015 -0.03930 D27 1.41821 0.00000 0.00000 -0.00022 -0.00022 1.41800 D28 -2.83608 0.00000 0.00000 -0.00024 -0.00024 -2.83632 D29 -0.70779 0.00000 0.00000 -0.00020 -0.00020 -0.70799 D30 -1.69203 0.00000 0.00000 -0.00015 -0.00015 -1.69218 D31 0.33687 0.00000 0.00000 -0.00017 -0.00017 0.33669 D32 2.46516 0.00000 0.00000 -0.00013 -0.00013 2.46502 D33 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D34 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D35 3.13727 0.00000 0.00000 -0.00003 -0.00003 3.13724 D36 -0.00283 0.00000 0.00000 -0.00003 -0.00003 -0.00286 D37 -1.10356 0.00000 0.00000 -0.00013 -0.00013 -1.10369 D38 1.05453 0.00000 0.00000 -0.00013 -0.00013 1.05440 D39 3.07676 0.00000 0.00000 -0.00012 -0.00012 3.07664 D40 0.41592 0.00000 0.00000 -0.00005 -0.00005 0.41587 D41 2.39855 0.00000 0.00000 -0.00005 -0.00005 2.39850 D42 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D43 0.25974 0.00000 0.00000 -0.00001 -0.00001 0.25973 D44 2.59355 0.00000 0.00000 -0.00001 -0.00001 2.59354 D45 -1.70700 0.00000 0.00000 -0.00001 -0.00001 -1.70701 D46 0.46546 0.00000 0.00000 0.00021 0.00021 0.46567 D47 -1.43358 0.00000 0.00000 0.00022 0.00022 -1.43336 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-4.903356D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,16) 1.1087 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1059 -DE/DX = 0.0 ! ! R18 R(11,19) 1.8415 -DE/DX = 0.0 ! ! R19 R(15,19) 1.6791 -DE/DX = 0.0 ! ! R20 R(18,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9004 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0488 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2316 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8302 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9381 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0399 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7137 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2083 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5458 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1251 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2982 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9579 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.742 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9076 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8774 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5729 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9247 -DE/DX = 0.0 ! ! A21 A(3,10,16) 113.3244 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.7353 -DE/DX = 0.0 ! ! A23 A(7,10,16) 108.9917 -DE/DX = 0.0 ! ! A24 A(15,10,16) 102.8243 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9039 -DE/DX = 0.0 ! ! A26 A(4,11,17) 112.404 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.5142 -DE/DX = 0.0 ! ! A28 A(14,11,17) 104.7547 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.581 -DE/DX = 0.0 ! ! A30 A(17,11,19) 107.2444 -DE/DX = 0.0 ! ! A31 A(10,15,19) 119.4112 -DE/DX = 0.0 ! ! A32 A(11,19,15) 101.7863 -DE/DX = 0.0 ! ! A33 A(11,19,18) 103.2398 -DE/DX = 0.0 ! ! A34 A(15,19,18) 109.5516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.758 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1139 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5819 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5461 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.618 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4675 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.722 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1925 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0327 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7712 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8391 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1007 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8259 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3924 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9466 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8352 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4347 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6197 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -15.8313 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8083 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1374 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 161.9257 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9676 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5312 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2583 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2429 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 81.2577 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -162.4954 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -40.5532 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -96.946 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 19.3009 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 141.2431 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.25 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6645 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7523 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1622 -DE/DX = 0.0 ! ! D37 D(3,10,15,19) -63.2295 -DE/DX = 0.0 ! ! D38 D(7,10,15,19) 60.4202 -DE/DX = 0.0 ! ! D39 D(16,10,15,19) 176.2851 -DE/DX = 0.0 ! ! D40 D(4,11,19,15) 23.8305 -DE/DX = 0.0 ! ! D41 D(4,11,19,18) 137.4269 -DE/DX = 0.0 ! ! D42 D(14,11,19,15) -98.7144 -DE/DX = 0.0 ! ! D43 D(14,11,19,18) 14.8821 -DE/DX = 0.0 ! ! D44 D(17,11,19,15) 148.5996 -DE/DX = 0.0 ! ! D45 D(17,11,19,18) -97.8039 -DE/DX = 0.0 ! ! D46 D(10,15,19,11) 26.6688 -DE/DX = 0.0 ! ! D47 D(10,15,19,18) -82.138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|SPK15|25-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||DA _exo_pdt||0,1|C,-5.7539087789,-0.0496448551,0.7128182595|C,-4.71614012 13,-0.927439552,0.3941258153|C,-3.4559058705,-0.4300380906,0.038060330 5|C,-3.2311881678,0.9599643937,0.0010511678|C,-4.2769715474,1.83517431 49,0.3411374383|C,-5.5303886529,1.3317586287,0.6919790428|H,-2.0606816 87,-1.3930203648,-1.3349309138|H,-6.7338199923,-0.4392109509,0.9824665 512|H,-4.8873868796,-2.0029630283,0.4247589581|C,-2.3178918738,-1.3647 716132,-0.2585527533|C,-1.918435335,1.5003180273,-0.4299474736|H,-4.11 27991782,2.9109479886,0.3235478811|H,-6.3375857319,2.0164796806,0.9490 442771|H,-1.8623944664,1.5179919313,-1.5413368413|O,-1.1732493165,-0.9 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 09:55:59 2018.