Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3352. 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 18-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.20996 0.09209 0.00026 C -4.83716 0.09209 0.00026 C -4.11523 1.31721 0.00026 C -4.8331 2.54107 0.00063 C -6.25451 2.5117 0.00079 C -6.92602 1.31372 0.0005 H -6.7707 -0.85426 0.00018 H -4.27237 -0.85224 0.00004 H -6.80175 3.46616 0.00087 H -8.02565 1.28736 0.0006 O -2.73748 3.76587 0.00048 S -2.02147 2.54397 0.00002 O -0.55204 2.52222 0.00427 C -4.11035 3.7658 0.00075 H -3.74383 4.65992 -0.45872 H -5.05618 3.96297 0.46056 C -2.6935 1.34675 0. H -2.36094 0.82592 0.87353 H -2.35853 0.82789 -0.87377 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(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.4162 estimate D2E/DX2 ! ! R14 R(11,14) 1.3729 estimate D2E/DX2 ! ! R15 R(12,13) 1.4696 estimate D2E/DX2 ! ! R16 R(12,17) 1.3729 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(12,11,14) 120.3669 estimate D2E/DX2 ! ! A20 A(11,12,13) 121.2175 estimate D2E/DX2 ! ! A21 A(11,12,17) 120.3239 estimate D2E/DX2 ! ! A22 A(13,12,17) 118.4582 estimate D2E/DX2 ! ! A23 A(4,14,11) 120.5491 estimate D2E/DX2 ! ! A24 A(4,14,15) 153.3437 estimate D2E/DX2 ! ! A25 A(4,14,16) 73.1109 estimate D2E/DX2 ! ! A26 A(11,14,15) 69.9608 estimate D2E/DX2 ! ! A27 A(11,14,16) 152.1323 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(3,17,12) 120.4968 estimate D2E/DX2 ! ! A30 A(3,17,18) 107.4859 estimate D2E/DX2 ! ! A31 A(3,17,19) 107.6415 estimate D2E/DX2 ! ! A32 A(12,17,18) 105.8021 estimate D2E/DX2 ! ! A33 A(12,17,19) 105.6424 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -58.8757 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 58.9584 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -0.0042 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 121.1196 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -121.0462 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 0.0014 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 106.7888 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -153.3268 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -179.9942 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -73.2069 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 26.6776 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -179.7924 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -0.0078 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 0.0027 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -152.7908 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 113.2384 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 0.0084 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -121.9357 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 122.0246 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 179.7989 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 57.8547 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -58.1849 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 -6.209964 0.092085 0.000263 2 6 0 -4.837163 0.092085 0.000263 3 6 0 -4.115225 1.317206 0.000263 4 6 0 -4.833095 2.541072 0.000633 5 6 0 -6.254511 2.511699 0.000787 6 6 0 -6.926016 1.313724 0.000497 7 1 0 -6.770695 -0.854261 0.000183 8 1 0 -4.272374 -0.852237 0.000035 9 1 0 -6.801752 3.466155 0.000869 10 1 0 -8.025653 1.287357 0.000599 11 8 0 -2.737484 3.765866 0.000475 12 16 0 -2.021472 2.543974 0.000016 13 8 0 -0.552036 2.522224 0.004273 14 6 0 -4.110345 3.765798 0.000748 15 1 0 -3.743832 4.659921 -0.458721 16 1 0 -5.056175 3.962971 0.460562 17 6 0 -2.693498 1.346749 0.000000 18 1 0 -2.360942 0.825924 0.873526 19 1 0 -2.358533 0.827888 -0.873774 --------------------------------------------------------------------- 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 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 O 5.055174 4.231468 2.809645 2.427284 3.733954 12 S 4.853373 3.733614 2.426677 2.811625 4.233162 13 O 6.157739 4.926247 3.761436 4.281102 5.702486 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 5.211296 4.719234 3.394458 2.426319 3.336093 16 H 4.065324 3.904305 2.845581 1.510992 1.937419 17 C 3.733593 2.483844 1.422034 2.450364 3.746722 18 H 4.014484 2.726313 2.020262 3.132925 4.331674 19 H 4.017321 2.729277 2.022212 3.134174 4.333442 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 O 4.853535 6.132892 4.866494 4.075304 5.840183 12 S 5.056488 5.839788 4.074409 4.868418 6.134271 13 O 6.487535 7.076185 5.022741 6.320599 7.574950 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.640497 6.307036 5.556411 3.314692 5.469841 16 H 3.275130 5.133931 4.900271 1.872214 4.023466 17 C 4.232647 4.633355 2.707100 4.622730 5.332486 18 H 4.673332 4.799133 2.689384 5.239575 5.750120 19 H 4.675713 4.802145 2.692425 5.240959 5.752555 11 12 13 14 15 11 O 0.000000 12 S 1.416225 0.000000 13 O 2.514527 1.469603 0.000000 14 C 1.372861 2.419968 3.769357 0.000000 15 H 1.422297 2.766621 3.869324 1.070000 0.000000 16 H 2.372100 3.381579 4.750918 1.070000 1.747303 17 C 2.419517 1.372941 2.442871 2.803436 3.505814 18 H 3.089864 1.957027 2.627770 3.530583 4.287983 19 H 3.088629 1.955012 2.627770 3.530574 4.095827 16 17 18 19 16 H 0.000000 17 C 3.555134 0.000000 18 H 4.156427 1.070000 0.000000 19 H 4.345857 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899997 -1.058700 0.006157 2 6 0 1.608372 -1.523764 0.004475 3 6 0 0.514091 -0.615658 0.001851 4 6 0 0.774905 0.779032 0.000623 5 6 0 2.122221 1.232930 0.002253 6 6 0 3.159855 0.333279 0.005066 7 1 0 3.748164 -1.759128 0.008267 8 1 0 1.396887 -2.603581 0.005351 9 1 0 2.313763 2.316336 0.001486 10 1 0 4.203401 0.680996 0.006349 11 8 0 -1.611711 1.221471 -0.003525 12 16 0 -1.871446 -0.170732 -0.002209 13 8 0 -3.246616 -0.689001 -0.008236 14 6 0 -0.320006 1.686492 -0.002116 15 1 0 -0.968499 2.404003 0.455634 16 1 0 0.503850 2.192002 -0.461050 17 6 0 -0.833575 -1.069501 0.000330 18 1 0 -0.968601 -1.672993 -0.872862 19 1 0 -0.974387 -1.670353 0.874429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7017934 0.7305381 0.5776321 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.480200722286 -2.000652656797 0.011634870744 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 3.039383464510 -2.879497154712 0.008456071267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.971491540367 -1.163424435358 0.003497803017 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 1.464358769764 1.472157541686 0.001177662091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.010417174509 2.329899567866 0.004256812760 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 5.971260839463 0.629806133015 0.009573496714 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 7.083002808141 -3.324269813781 0.015623175065 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 2.639733600319 -4.920054705752 0.010112418732 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 4.372378950712 4.377241522940 0.002808545379 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 H10 Shell 10 S 6 bf 28 - 28 7.943277012371 1.286895274964 0.011997751167 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 O11 Shell 11 SP 6 bf 29 - 32 -3.045691962485 2.308246397245 -0.006661971370 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 S12 Shell 12 SPD 6 bf 33 - 41 -3.536519689411 -0.322636223763 -0.004174638373 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 -6.135215936847 -1.302023595304 -0.015562989075 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 C14 Shell 14 SP 6 bf 46 - 49 -0.604723650585 3.187007928351 -0.003998744866 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 H15 Shell 15 S 6 bf 50 - 50 -1.830197597890 4.542907497875 0.861022693393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.952139220301 4.142282563967 -0.871259121156 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 C17 Shell 17 SP 6 bf 52 - 55 -1.575228984352 -2.021063111707 0.000623455944 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 H18 Shell 18 S 6 bf 56 - 56 -1.830390489611 -3.161498765310 -1.649470881451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.841324534877 -3.156509284289 1.652430750368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3121877844 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) = 0.340369103362 A.U. after 23 cycles NFock= 22 Conv=0.96D-08 -V/T= 1.0097 ********************************************************************** 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 -- -1.26865 -1.15936 -1.12065 -1.04081 -1.02149 Alpha occ. eigenvalues -- -0.93622 -0.89677 -0.83687 -0.79407 -0.69985 Alpha occ. eigenvalues -- -0.67642 -0.66750 -0.63209 -0.58748 -0.57141 Alpha occ. eigenvalues -- -0.54804 -0.53286 -0.53200 -0.51220 -0.49506 Alpha occ. eigenvalues -- -0.47411 -0.45434 -0.43837 -0.42661 -0.40006 Alpha occ. eigenvalues -- -0.38476 -0.36301 -0.31193 -0.23152 Alpha virt. eigenvalues -- -0.00104 0.00302 0.01374 0.04922 0.08814 Alpha virt. eigenvalues -- 0.09361 0.12683 0.14060 0.14641 0.14819 Alpha virt. eigenvalues -- 0.16301 0.16676 0.17304 0.17644 0.18772 Alpha virt. eigenvalues -- 0.19015 0.19889 0.20498 0.21122 0.21556 Alpha virt. eigenvalues -- 0.22176 0.22320 0.23601 0.33304 0.34470 Alpha virt. eigenvalues -- 0.35625 0.37129 0.39243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.26865 -1.15936 -1.12065 -1.04081 -1.02149 1 1 C 1S 0.00718 -0.01312 0.24966 0.32721 0.27855 2 1PX -0.01190 0.01072 -0.08730 -0.03553 -0.08400 3 1PY 0.00330 0.00269 0.06817 0.08028 -0.02062 4 1PZ 0.00001 -0.00003 -0.00039 -0.00025 0.00014 5 2 C 1S 0.04978 -0.05553 0.27439 0.15635 0.35415 6 1PX -0.04218 0.03116 0.00278 0.13534 0.01640 7 1PY 0.02037 -0.00477 0.11163 0.04996 0.03773 8 1PZ -0.00027 0.00014 -0.00063 0.00021 0.00045 9 3 C 1S 0.22282 -0.09599 0.33429 -0.12382 0.19018 10 1PX -0.12177 0.05450 0.09159 0.16961 0.04116 11 1PY 0.01466 0.07080 0.06768 0.00328 -0.16967 12 1PZ -0.00122 0.00032 -0.00188 0.00089 0.00328 13 4 C 1S 0.14017 0.08280 0.43534 -0.04920 -0.30958 14 1PX -0.07489 -0.04849 0.05925 0.14681 0.01444 15 1PY -0.03862 0.06264 -0.01882 -0.01074 -0.20704 16 1PZ -0.00144 -0.00186 -0.00833 0.00239 0.01368 17 5 C 1S 0.02260 0.02947 0.35325 0.21092 -0.21679 18 1PX -0.02340 -0.02351 -0.07255 0.09093 0.13090 19 1PY -0.00950 0.00944 -0.09654 -0.09604 -0.06766 20 1PZ -0.00086 -0.00144 -0.00455 0.00105 0.00736 21 6 C 1S 0.00550 -0.00126 0.27139 0.35018 0.07818 22 1PX -0.00917 -0.00176 -0.11579 -0.06851 0.01786 23 1PY -0.00129 0.00615 -0.01467 -0.04557 -0.11642 24 1PZ -0.00015 -0.00026 -0.00117 -0.00013 0.00154 25 7 H 1S -0.00026 -0.00354 0.06539 0.11122 0.10178 26 8 H 1S 0.02174 -0.02823 0.07682 0.03429 0.14171 27 9 H 1S 0.00707 0.01795 0.11664 0.05724 -0.12349 28 10 H 1S -0.00051 -0.00013 0.07346 0.12109 0.02537 29 11 O 1S 0.38539 0.65070 -0.18951 0.16346 0.16418 30 1PX 0.07005 0.13504 0.07701 -0.13466 -0.05875 31 1PY -0.16391 0.00643 0.08643 -0.10602 -0.05180 32 1PZ 0.00107 0.00947 0.00084 -0.00448 -0.00109 33 12 S 1S 0.56675 -0.14885 -0.20687 0.22192 -0.10056 34 1PX 0.16092 0.05532 0.10440 -0.28834 0.16097 35 1PY -0.01309 0.36372 -0.03776 0.06755 0.10766 36 1PZ -0.00580 0.00433 0.00279 -0.00512 0.00268 37 1D 0 -0.05940 0.00064 0.02602 -0.03309 0.00866 38 1D+1 -0.00004 0.00001 -0.00018 0.00036 -0.00020 39 1D-1 -0.00046 0.00058 0.00028 -0.00048 -0.00027 40 1D+2 -0.01212 -0.05123 0.01317 0.00113 -0.03953 41 1D-2 -0.00299 0.03614 -0.01667 0.04834 -0.02364 42 13 O 1S 0.10636 -0.20879 -0.17737 0.44784 -0.33654 43 1PX 0.12329 -0.12085 -0.09247 0.16414 -0.11843 44 1PY 0.02800 0.00363 -0.04014 0.08372 -0.03302 45 1PZ -0.00059 0.00047 0.00035 -0.00094 0.00062 46 14 C 1S 0.16163 0.28566 0.20294 -0.15034 -0.31480 47 1PX -0.06890 -0.16725 0.14952 -0.02803 -0.18452 48 1PY -0.09712 -0.05242 -0.03070 0.01737 -0.00789 49 1PZ 0.00240 0.00967 -0.01378 -0.00012 0.01907 50 15 H 1S 0.06527 0.17125 0.04594 -0.05374 -0.09420 51 16 H 1S 0.04504 0.08388 0.16802 -0.06136 -0.24930 52 17 C 1S 0.46341 -0.31917 0.05513 -0.24351 0.11050 53 1PX -0.07480 0.06720 0.13279 -0.10132 0.11600 54 1PY 0.12257 0.02731 0.00275 -0.00311 -0.02494 55 1PZ -0.00224 0.00170 0.00028 -0.00066 0.00139 56 18 H 1S 0.17581 -0.15114 0.01932 -0.09470 0.04873 57 19 H 1S 0.17443 -0.14968 0.01902 -0.09473 0.04921 6 7 8 9 10 O O O O O Eigenvalues -- -0.93622 -0.89677 -0.83687 -0.79407 -0.69985 1 1 C 1S 0.05814 0.28846 0.34768 -0.09787 -0.00832 2 1PX -0.15208 0.07714 0.01380 -0.19615 0.17314 3 1PY -0.17846 0.02440 -0.12296 -0.20354 0.00102 4 1PZ -0.00005 0.00002 -0.00060 -0.00060 -0.00544 5 2 C 1S 0.37953 -0.00337 0.03786 0.31411 0.05019 6 1PX -0.03210 0.15755 0.28555 0.01594 -0.15597 7 1PY 0.00800 -0.06600 -0.04400 -0.16290 -0.16608 8 1PZ -0.00033 0.00069 -0.00110 -0.00117 -0.01323 9 3 C 1S 0.22558 -0.26160 -0.24260 -0.22942 0.06799 10 1PX 0.13024 -0.08873 0.01322 0.09911 -0.19629 11 1PY -0.05989 -0.11408 0.14232 -0.26133 -0.24307 12 1PZ -0.00004 0.00151 -0.00649 -0.00349 -0.03793 13 4 C 1S 0.08244 -0.24447 0.12692 -0.12843 -0.09403 14 1PX -0.12197 -0.10217 -0.10765 0.21670 -0.22469 15 1PY -0.04576 0.16237 0.13660 0.26746 0.21565 16 1PZ -0.00167 0.00125 -0.01478 -0.01086 -0.04848 17 5 C 1S -0.31348 -0.10524 -0.20479 0.32228 -0.08836 18 1PX -0.16247 0.13057 -0.17310 -0.04990 0.12763 19 1PY 0.04683 0.01988 0.03827 0.17328 0.17602 20 1PZ -0.00070 -0.00040 -0.00581 -0.00724 -0.02045 21 6 C 1S -0.38866 0.20950 -0.14895 -0.20599 0.17011 22 1PX 0.02435 0.07937 0.04988 -0.12983 0.26191 23 1PY -0.11435 -0.10964 -0.22997 0.19092 0.03317 24 1PZ 0.00035 -0.00013 -0.00106 -0.00217 -0.00779 25 7 H 1S 0.02389 0.15370 0.20465 -0.05645 0.07858 26 8 H 1S 0.17004 0.02024 0.01021 0.23438 0.14456 27 9 H 1S -0.13093 -0.02015 -0.08696 0.23975 0.08327 28 10 H 1S -0.18153 0.11706 -0.08016 -0.12867 0.24044 29 11 O 1S 0.00405 -0.04663 -0.17089 0.08621 -0.01181 30 1PX 0.07964 0.26798 -0.07383 -0.10485 -0.16617 31 1PY 0.13460 0.33117 -0.26990 -0.01277 -0.23142 32 1PZ 0.01014 0.03115 -0.02703 -0.00498 -0.08667 33 12 S 1S -0.06651 -0.08037 0.21400 0.06073 -0.05356 34 1PX -0.20659 0.04236 0.11689 0.01001 -0.07589 35 1PY -0.02997 -0.23973 0.06025 -0.00630 0.22757 36 1PZ 0.00316 0.01124 -0.01478 -0.00419 -0.06602 37 1D 0 -0.00288 0.01513 -0.00390 0.00018 -0.00816 38 1D+1 0.00065 0.00072 -0.00121 -0.00048 -0.00523 39 1D-1 0.00119 0.00309 -0.00261 -0.00046 -0.00370 40 1D+2 0.04216 0.03551 -0.02951 -0.04287 -0.01786 41 1D-2 0.04087 -0.01673 -0.01373 -0.02275 0.02104 42 13 O 1S 0.40272 0.04497 -0.28852 -0.17292 0.11288 43 1PX 0.06865 0.01388 0.02047 0.01705 -0.07507 44 1PY 0.03377 -0.05571 0.01376 -0.00636 0.06645 45 1PZ 0.00010 0.00193 -0.00282 -0.00077 -0.02366 46 14 C 1S 0.18914 0.32585 0.06034 -0.01583 0.11025 47 1PX -0.01909 -0.17808 0.25739 0.04078 0.29289 48 1PY 0.00948 0.13446 -0.07741 0.14173 -0.00446 49 1PZ 0.00787 0.02993 -0.04172 -0.02035 -0.10019 50 15 H 1S 0.10726 0.26359 -0.10622 0.02492 -0.08730 51 16 H 1S 0.06685 0.09855 0.11168 0.10593 0.19881 52 17 C 1S -0.11757 0.15493 -0.09623 0.05866 0.02957 53 1PX 0.12405 -0.12865 -0.21548 -0.14894 0.33016 54 1PY -0.03887 -0.10091 0.14181 -0.15622 -0.06882 55 1PZ 0.00177 0.00353 -0.00870 -0.00427 -0.07822 56 18 H 1S -0.03958 0.10311 -0.07541 0.09018 0.05760 57 19 H 1S -0.03872 0.10616 -0.08142 0.08591 -0.02100 11 12 13 14 15 O O O O O Eigenvalues -- -0.67642 -0.66750 -0.63209 -0.58748 -0.57141 1 1 C 1S -0.21065 0.03259 -0.10534 0.12876 -0.07244 2 1PX -0.16674 0.05895 -0.05393 0.13722 0.31437 3 1PY 0.03210 -0.02306 0.33870 -0.04118 -0.18856 4 1PZ 0.00398 0.03317 -0.00207 -0.00584 0.00233 5 2 C 1S 0.22717 -0.02138 0.01721 -0.10288 0.03583 6 1PX -0.11603 -0.00311 -0.22107 -0.04440 -0.17827 7 1PY -0.05034 -0.03388 0.21198 0.19173 -0.24398 8 1PZ 0.00903 0.08119 -0.00204 -0.01351 -0.00291 9 3 C 1S 0.03815 0.00754 0.00366 0.20855 0.05150 10 1PX 0.13673 -0.06062 0.26552 -0.09579 0.16118 11 1PY -0.02796 -0.02612 -0.15679 -0.09286 0.16804 12 1PZ 0.02539 0.21867 -0.00175 -0.02745 -0.00773 13 4 C 1S -0.13725 0.01804 -0.00313 -0.16939 0.21563 14 1PX -0.19149 -0.00674 0.05497 0.13577 0.09024 15 1PY -0.05487 0.04488 0.08745 -0.05112 -0.14650 16 1PZ 0.02138 0.11530 -0.01990 0.01188 0.03856 17 5 C 1S -0.06107 0.00825 -0.21494 0.09128 -0.02477 18 1PX 0.28215 -0.02736 -0.11390 -0.03303 -0.16565 19 1PY -0.01396 0.04383 -0.20057 0.22402 0.06777 20 1PZ 0.00898 0.04231 -0.01091 -0.00009 0.02065 21 6 C 1S 0.14830 -0.00395 0.11639 -0.11929 0.02388 22 1PX 0.05820 0.03930 0.02351 -0.01446 0.39470 23 1PY 0.21601 -0.01856 -0.19537 -0.09609 0.08984 24 1PZ 0.00318 0.02213 -0.00467 -0.00136 0.01066 25 7 H 1S -0.19139 0.05334 -0.21753 0.15555 0.21296 26 8 H 1S 0.14882 0.01202 -0.09671 -0.18365 0.21475 27 9 H 1S -0.00735 0.02821 -0.23768 0.19930 0.00940 28 10 H 1S 0.14728 0.01853 0.02985 -0.09148 0.29775 29 11 O 1S -0.26377 0.00833 0.04720 -0.07020 0.08274 30 1PX 0.21674 -0.08359 -0.25039 -0.19903 -0.09850 31 1PY -0.10137 -0.04765 0.01373 0.12333 0.19527 32 1PZ 0.05382 0.28574 0.01662 0.13909 0.10405 33 12 S 1S 0.24583 -0.01744 0.10076 0.16726 0.03965 34 1PX 0.07970 -0.02414 -0.13753 -0.06159 -0.10475 35 1PY -0.03616 0.05609 0.02356 0.03228 -0.12181 36 1PZ 0.04571 0.39672 0.01231 0.01254 0.01229 37 1D 0 0.00413 -0.00267 0.00498 0.00743 0.00567 38 1D+1 0.00418 0.03464 0.00094 -0.00404 -0.00327 39 1D-1 0.00070 -0.01745 0.00001 0.02415 0.01890 40 1D+2 0.04431 -0.00859 -0.04712 0.06371 -0.00087 41 1D-2 0.02302 -0.00166 -0.02002 -0.02956 -0.01226 42 13 O 1S -0.15978 0.02431 -0.22999 -0.15207 -0.18189 43 1PX 0.12366 -0.02374 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0 0.00000 0.13097 38 1D+1 0.00000 0.00000 0.03914 39 1D-1 0.00000 0.00000 0.00000 0.05182 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.09788 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.13753 42 13 O 1S 0.00000 1.89314 43 1PX 0.00000 0.00000 1.47258 44 1PY 0.00000 0.00000 0.00000 1.80680 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62425 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.02649 47 1PX 0.00000 0.94749 48 1PY 0.00000 0.00000 1.17755 49 1PZ 0.00000 0.00000 0.00000 1.42170 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.71438 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.76641 52 17 C 1S 0.00000 1.07492 53 1PX 0.00000 0.00000 1.20569 54 1PY 0.00000 0.00000 0.00000 1.31576 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.22620 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.73572 57 19 H 1S 0.00000 0.73011 Gross orbital populations: 1 1 1 C 1S 1.10142 2 1PX 1.03222 3 1PY 1.01968 4 1PZ 1.08029 5 2 C 1S 1.10634 6 1PX 0.97254 7 1PY 1.04962 8 1PZ 0.97046 9 3 C 1S 1.05330 10 1PX 0.87406 11 1PY 0.97629 12 1PZ 1.16264 13 4 C 1S 1.08381 14 1PX 0.93976 15 1PY 0.92331 16 1PZ 0.89625 17 5 C 1S 1.10740 18 1PX 0.99324 19 1PY 1.08042 20 1PZ 1.11535 21 6 C 1S 1.10410 22 1PX 1.04111 23 1PY 0.96995 24 1PZ 0.93263 25 7 H 1S 0.84550 26 8 H 1S 0.85926 27 9 H 1S 0.83844 28 10 H 1S 0.85935 29 11 O 1S 1.86092 30 1PX 1.40072 31 1PY 1.47625 32 1PZ 1.66804 33 12 S 1S 1.72089 34 1PX 0.75724 35 1PY 0.81032 36 1PZ 0.72033 37 1D 0 0.13097 38 1D+1 0.03914 39 1D-1 0.05182 40 1D+2 0.09788 41 1D-2 0.13753 42 13 O 1S 1.89314 43 1PX 1.47258 44 1PY 1.80680 45 1PZ 1.62425 46 14 C 1S 1.02649 47 1PX 0.94749 48 1PY 1.17755 49 1PZ 1.42170 50 15 H 1S 0.71438 51 16 H 1S 0.76641 52 17 C 1S 1.07492 53 1PX 1.20569 54 1PY 1.31576 55 1PZ 1.22620 56 18 H 1S 0.73572 57 19 H 1S 0.73011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.233613 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.098956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843135 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.296408 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047776 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859258 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838443 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859354 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.405934 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.466144 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.796765 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.573222 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.714381 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.766410 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.822577 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.735718 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.730113 Mulliken charges: 1 1 C -0.233613 2 C -0.098956 3 C -0.066290 4 C 0.156865 5 C -0.296408 6 C -0.047776 7 H 0.154497 8 H 0.140742 9 H 0.161557 10 H 0.140646 11 O -0.405934 12 S 1.533856 13 O -0.796765 14 C -0.573222 15 H 0.285619 16 H 0.233590 17 C -0.822577 18 H 0.264282 19 H 0.269887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079116 2 C 0.041786 3 C -0.066290 4 C 0.156865 5 C -0.134851 6 C 0.092869 11 O -0.405934 12 S 1.533856 13 O -0.796765 14 C -0.054013 17 C -0.288408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1295 Y= -0.6475 Z= -0.2174 Tot= 4.1856 N-N= 3.483121877844D+02 E-N=-6.229588481171D+02 KE=-3.495577616088D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.268648 -1.128142 2 O -1.159359 -1.015173 3 O -1.120649 -1.096420 4 O -1.040812 -0.958622 5 O -1.021487 -0.989689 6 O -0.936222 -0.898894 7 O -0.896767 -0.841544 8 O -0.836870 -0.773141 9 O -0.794072 -0.776431 10 O -0.699852 -0.628754 11 O -0.676420 -0.631885 12 O -0.667497 -0.592691 13 O -0.632093 -0.591026 14 O -0.587479 -0.560148 15 O -0.571409 -0.537500 16 O -0.548040 -0.471416 17 O -0.532857 -0.484746 18 O -0.532004 -0.462581 19 O -0.512201 -0.420108 20 O -0.495061 -0.467607 21 O -0.474108 -0.436420 22 O -0.454337 -0.419915 23 O -0.438367 -0.371413 24 O -0.426609 -0.347124 25 O -0.400064 -0.293498 26 O -0.384764 -0.347862 27 O -0.363011 -0.387480 28 O -0.311927 -0.334935 29 O -0.231520 -0.212725 30 V -0.001044 -0.236269 31 V 0.003019 -0.273802 32 V 0.013739 -0.189090 33 V 0.049220 -0.171455 34 V 0.088137 -0.237739 35 V 0.093612 -0.177872 36 V 0.126829 -0.147262 37 V 0.140602 -0.195012 38 V 0.146413 -0.246875 39 V 0.148194 -0.135969 40 V 0.163010 -0.186347 41 V 0.166756 -0.209177 42 V 0.173041 -0.215991 43 V 0.176435 -0.168822 44 V 0.187719 -0.205514 45 V 0.190148 -0.228865 46 V 0.198891 -0.228115 47 V 0.204980 -0.246087 48 V 0.211218 -0.213757 49 V 0.215564 -0.224968 50 V 0.221759 -0.205230 51 V 0.223205 -0.212172 52 V 0.236008 -0.252658 53 V 0.333043 -0.077125 54 V 0.344699 -0.115573 55 V 0.356248 -0.122047 56 V 0.371288 -0.077319 57 V 0.392427 -0.048097 Total kinetic energy from orbitals=-3.495577616088D+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 -0.017750143 -0.003100267 0.000117763 2 6 0.019244686 0.003380126 0.002707903 3 6 -0.097494718 -0.012671871 -0.000291133 4 6 0.006951099 -0.090571761 -0.045140063 5 6 -0.011079753 -0.002478992 -0.002851777 6 6 -0.006695278 -0.011102144 0.000333487 7 1 0.003076517 0.005105534 -0.000302104 8 1 -0.003567954 0.004273831 -0.000156688 9 1 0.000883218 -0.004820883 -0.000710636 10 1 0.005002182 0.000169842 -0.000193724 11 8 0.046210160 0.035486216 0.052615036 12 16 0.329387172 0.307071663 -0.014876779 13 8 -0.006499736 -0.018723987 0.004442576 14 6 -0.102986036 0.026668955 -0.010007657 15 1 -0.050391057 0.063163037 -0.056705304 16 1 -0.003472891 0.098415357 0.065701189 17 6 -0.135873632 -0.307108507 0.005662347 18 1 0.011983673 -0.048248083 0.037758567 19 1 0.013072492 -0.044908066 -0.038103004 ------------------------------------------------------------------- Cartesian Forces: Max 0.329387172 RMS 0.082312870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.414623115 RMS 0.055209506 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 --- 0.01804 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02194 0.02286 0.02360 Eigenvalues --- 0.03555 0.04395 0.05030 0.05768 0.06214 Eigenvalues --- 0.08265 0.10129 0.11048 0.12382 0.12990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20446 Eigenvalues --- 0.22000 0.22589 0.23817 0.24545 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38101 Eigenvalues --- 0.39675 0.40126 0.41523 0.42256 0.42748 Eigenvalues --- 0.48480 0.49140 0.49799 0.87693 1.07432 Eigenvalues --- 1.33550 RFO step: Lambda=-3.01386666D-01 EMin= 1.80443148D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.04974621 RMS(Int)= 0.00123343 Iteration 2 RMS(Cart)= 0.00125710 RMS(Int)= 0.00036141 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00036140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00561 0.00000 0.00443 0.00439 2.59861 R2 2.67590 -0.01353 0.00000 -0.00790 -0.00792 2.66798 R3 2.07869 -0.00596 0.00000 -0.00465 -0.00465 2.07404 R4 2.68721 -0.00450 0.00000 -0.00334 -0.00335 2.68386 R5 2.07933 -0.00550 0.00000 -0.00429 -0.00429 2.07503 R6 2.68127 0.04782 0.00000 0.02205 0.02198 2.70326 R7 2.68725 0.09182 0.00000 0.06654 0.06624 2.75349 R8 2.68666 0.02111 0.00000 0.01348 0.01352 2.70018 R9 2.68735 0.13435 0.00000 0.08009 0.08030 2.76765 R10 2.59524 0.00575 0.00000 0.00380 0.00381 2.59905 R11 2.07909 -0.00462 0.00000 -0.00361 -0.00361 2.07549 R12 2.07861 -0.00500 0.00000 -0.00391 -0.00391 2.07470 R13 2.67628 0.12329 0.00000 0.04775 0.04784 2.72411 R14 2.59433 0.16562 0.00000 0.09967 0.09997 2.69430 R15 2.77715 -0.00621 0.00000 -0.00262 -0.00262 2.77452 R16 2.59448 0.41462 0.00000 0.12629 0.12607 2.72055 R17 2.02201 0.05987 0.00000 0.04426 0.04426 2.06627 R18 2.02201 0.04944 0.00000 0.03655 0.03655 2.05856 R19 2.02201 0.05803 0.00000 0.04290 0.04290 2.06491 R20 2.02201 0.05698 0.00000 0.04213 0.04213 2.06413 A1 2.10096 -0.00253 0.00000 -0.00309 -0.00315 2.09781 A2 2.10570 0.00122 0.00000 0.00150 0.00152 2.10722 A3 2.07652 0.00131 0.00000 0.00159 0.00162 2.07815 A4 2.10330 0.01136 0.00000 0.00801 0.00796 2.11125 A5 2.10981 -0.00658 0.00000 -0.00498 -0.00495 2.10486 A6 2.07008 -0.00478 0.00000 -0.00303 -0.00300 2.06708 A7 2.07862 0.00219 0.00000 0.00175 0.00188 2.08049 A8 2.12407 -0.03821 0.00000 -0.02585 -0.02573 2.09834 A9 2.08050 0.03602 0.00000 0.02410 0.02383 2.10433 A10 2.08061 -0.02980 0.00000 -0.01766 -0.01773 2.06288 A11 2.07798 0.06301 0.00000 0.02787 0.02811 2.10610 A12 2.12459 -0.03321 0.00000 -0.01021 -0.01038 2.11421 A13 2.10235 0.01672 0.00000 0.01084 0.01090 2.11325 A14 2.07073 -0.00666 0.00000 -0.00359 -0.00362 2.06711 A15 2.11010 -0.01006 0.00000 -0.00725 -0.00728 2.10282 A16 2.10053 0.00206 0.00000 0.00015 0.00014 2.10068 A17 2.07699 -0.00098 0.00000 -0.00002 -0.00002 2.07697 A18 2.10566 -0.00108 0.00000 -0.00013 -0.00013 2.10554 A19 2.10080 0.05341 0.00000 0.05622 0.05701 2.15781 A20 2.11564 0.05864 0.00000 0.03975 0.03975 2.15540 A21 2.10005 -0.06502 0.00000 -0.03230 -0.03231 2.06774 A22 2.06749 0.00638 0.00000 -0.00745 -0.00745 2.06004 A23 2.10398 -0.04693 0.00000 -0.05917 -0.05959 2.04439 A24 2.67635 -0.04946 0.00000 -0.05715 -0.05711 2.61924 A25 1.27603 0.08471 0.00000 0.10092 0.10188 1.37790 A26 1.22105 0.06771 0.00000 0.08097 0.08087 1.30191 A27 2.65521 -0.05942 0.00000 -0.07097 -0.07120 2.58401 A28 1.91063 -0.05936 0.00000 -0.06793 -0.06506 1.84558 A29 2.10307 -0.04049 0.00000 -0.01671 -0.01708 2.08599 A30 1.87598 0.00013 0.00000 -0.00767 -0.00745 1.86853 A31 1.87870 0.00502 0.00000 -0.00310 -0.00293 1.87577 A32 1.84659 0.02636 0.00000 0.02252 0.02255 1.86914 A33 1.84381 0.02322 0.00000 0.01890 0.01900 1.86280 A34 1.91063 -0.01397 0.00000 -0.01479 -0.01507 1.89556 D1 -0.00019 -0.00135 0.00000 -0.00155 -0.00154 -0.00173 D2 -3.14154 -0.00258 0.00000 -0.00257 -0.00258 3.13906 D3 3.14151 0.00002 0.00000 -0.00024 -0.00022 3.14128 D4 0.00016 -0.00121 0.00000 -0.00126 -0.00126 -0.00110 D5 -0.00005 0.00110 0.00000 0.00103 0.00105 0.00100 D6 -3.14148 0.00092 0.00000 0.00086 0.00087 -3.14062 D7 3.14144 -0.00024 0.00000 -0.00026 -0.00025 3.14119 D8 0.00001 -0.00043 0.00000 -0.00043 -0.00043 -0.00043 D9 0.00030 -0.00065 0.00000 -0.00025 -0.00030 0.00000 D10 -3.14138 -0.00592 0.00000 -0.00617 -0.00618 3.13563 D11 -3.14153 0.00055 0.00000 0.00074 0.00071 -3.14082 D12 -0.00002 -0.00472 0.00000 -0.00518 -0.00517 -0.00518 D13 -0.00017 0.00286 0.00000 0.00253 0.00256 0.00239 D14 3.14150 0.00033 0.00000 -0.00025 -0.00026 3.14124 D15 3.14150 0.00801 0.00000 0.00831 0.00846 -3.13322 D16 -0.00001 0.00547 0.00000 0.00552 0.00564 0.00563 D17 -3.14158 0.00265 0.00000 0.00264 0.00269 -3.13890 D18 -1.02758 0.00951 0.00000 0.01461 0.01462 -1.01295 D19 1.02902 -0.00417 0.00000 -0.00839 -0.00830 1.02071 D20 -0.00007 -0.00263 0.00000 -0.00329 -0.00327 -0.00335 D21 2.11394 0.00424 0.00000 0.00868 0.00867 2.12260 D22 -2.11266 -0.00945 0.00000 -0.01432 -0.01426 -2.12692 D23 -0.00007 -0.00314 0.00000 -0.00307 -0.00309 -0.00316 D24 -3.14138 -0.00130 0.00000 -0.00109 -0.00108 3.14073 D25 3.14145 -0.00054 0.00000 -0.00021 -0.00026 3.14119 D26 0.00014 0.00131 0.00000 0.00178 0.00175 0.00189 D27 0.00003 -0.00200 0.00000 -0.00199 -0.00205 -0.00203 D28 1.86382 0.00375 0.00000 0.00043 0.00117 1.86498 D29 -2.67606 0.03630 0.00000 0.04550 0.04518 -2.63088 D30 -3.14149 -0.00460 0.00000 -0.00484 -0.00495 3.13674 D31 -1.27770 0.00115 0.00000 -0.00242 -0.00173 -1.27943 D32 0.46561 0.03370 0.00000 0.04264 0.04228 0.50789 D33 0.00018 0.00117 0.00000 0.00131 0.00131 0.00149 D34 -3.14158 0.00136 0.00000 0.00148 0.00150 -3.14008 D35 3.14149 -0.00072 0.00000 -0.00073 -0.00074 3.14075 D36 -0.00027 -0.00053 0.00000 -0.00055 -0.00055 -0.00082 D37 -3.13797 0.00645 0.00000 0.00737 0.00752 -3.13045 D38 -0.00014 0.00730 0.00000 0.00617 0.00634 0.00620 D39 0.00005 -0.00435 0.00000 -0.00384 -0.00402 -0.00397 D40 -2.66670 0.03271 0.00000 0.03913 0.03895 -2.62776 D41 1.97638 0.01989 0.00000 0.01723 0.01812 1.99450 D42 0.00015 -0.00373 0.00000 -0.00253 -0.00254 -0.00239 D43 -2.12818 0.00152 0.00000 -0.00003 0.00015 -2.12803 D44 2.12973 -0.00501 0.00000 -0.00196 -0.00213 2.12760 D45 3.13808 -0.00278 0.00000 -0.00360 -0.00355 3.13453 D46 1.00976 0.00247 0.00000 -0.00110 -0.00087 1.00889 D47 -1.01552 -0.00406 0.00000 -0.00303 -0.00314 -1.01866 Item Value Threshold Converged? Maximum Force 0.414623 0.000450 NO RMS Force 0.055210 0.000300 NO Maximum Displacement 0.256614 0.001800 NO RMS Displacement 0.049841 0.001200 NO Predicted change in Energy=-1.272764D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.221110 0.079447 -0.004793 2 6 0 -4.846026 0.090078 -0.005999 3 6 0 -4.124712 1.313507 -0.004852 4 6 0 -4.845869 2.548926 -0.002410 5 6 0 -6.273795 2.497078 0.001793 6 6 0 -6.940612 1.294181 -0.000262 7 1 0 -6.774717 -0.868234 -0.005976 8 1 0 -4.279788 -0.850724 -0.007126 9 1 0 -6.831486 3.443247 0.004517 10 1 0 -8.038048 1.262815 0.001566 11 8 0 -2.709616 3.781376 0.000933 12 16 0 -1.951878 2.555063 0.005805 13 8 0 -0.484454 2.509378 0.021156 14 6 0 -4.134574 3.829179 -0.000731 15 1 0 -3.812933 4.735205 -0.521533 16 1 0 -5.051011 4.098765 0.522844 17 6 0 -2.667659 1.305966 0.001347 18 1 0 -2.353742 0.752719 0.889815 19 1 0 -2.338740 0.758230 -0.884599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375125 0.000000 3 C 2.432650 1.420237 0.000000 4 C 2.826591 2.458851 1.430501 0.000000 5 C 2.418214 2.798613 2.453455 1.428873 0.000000 6 C 1.411837 2.416027 2.815970 2.441790 1.375358 7 H 1.097534 2.153650 3.432567 3.923958 3.402397 8 H 2.152662 1.098060 2.169781 3.446461 3.896656 9 H 3.418742 3.896909 3.444199 2.177736 1.098299 10 H 2.168333 3.400644 3.913670 3.441527 2.153136 11 O 5.102440 4.264971 2.844803 2.466276 3.788507 12 S 4.935091 3.801629 2.502555 2.894009 4.322308 13 O 6.230125 4.987691 3.831744 4.361657 5.789386 14 C 4.291169 3.806188 2.515695 1.464578 2.520072 15 H 5.267107 4.786467 3.474505 2.473108 3.367332 16 H 4.219295 4.048613 2.982307 1.649235 2.081368 17 C 3.759175 2.494739 1.457086 2.507900 3.797758 18 H 4.026183 2.730029 2.061855 3.198925 4.381573 19 H 4.038267 2.739498 2.066878 3.204770 4.392488 6 7 8 9 10 6 C 0.000000 7 H 2.168777 0.000000 8 H 3.417696 2.494990 0.000000 9 H 2.151840 4.311867 4.994946 0.000000 10 H 1.097886 2.477385 4.311803 2.492004 0.000000 11 O 4.907898 6.176079 4.890997 4.135717 5.893669 12 S 5.145612 5.914294 4.125375 4.959783 6.221848 13 O 6.569561 7.139776 5.069087 6.415387 7.655788 14 C 3.781542 5.388512 4.682160 2.724390 4.671545 15 H 4.679182 6.358969 5.628959 3.325289 5.493881 16 H 3.421976 5.284116 5.037171 1.966839 4.151714 17 C 4.272969 4.647055 2.692646 4.680324 5.370563 18 H 4.703700 4.793218 2.661802 5.298385 5.775857 19 H 4.716622 4.805752 2.669524 5.308918 5.789820 11 12 13 14 15 11 O 0.000000 12 S 1.441539 0.000000 13 O 2.563149 1.468215 0.000000 14 C 1.425761 2.527366 3.881460 0.000000 15 H 1.549216 2.914556 4.040741 1.093422 0.000000 16 H 2.419764 3.500710 4.861202 1.089341 1.740292 17 C 2.475765 1.439654 2.492985 2.918638 3.653045 18 H 3.176400 2.047293 2.708257 3.664566 4.470049 19 H 3.171928 2.042325 2.706527 3.665648 4.256924 16 17 18 19 16 H 0.000000 17 C 3.708376 0.000000 18 H 4.313461 1.092704 0.000000 19 H 4.527305 1.092293 1.774486 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924347 -1.076235 0.006248 2 6 0 1.624841 -1.525954 0.008525 3 6 0 0.535998 -0.614092 0.007109 4 6 0 0.802608 0.791340 0.003256 5 6 0 2.165694 1.219879 -0.002032 6 6 0 3.196312 0.309147 0.000322 7 1 0 3.762940 -1.784288 0.007644 8 1 0 1.405733 -2.601929 0.010740 9 1 0 2.374952 2.298053 -0.005840 10 1 0 4.241081 0.646497 -0.002346 11 8 0 -1.622766 1.238637 0.000747 12 16 0 -1.926900 -0.170450 -0.002693 13 8 0 -3.294613 -0.704132 -0.016861 14 6 0 -0.295790 1.760106 0.001261 15 1 0 -0.901574 2.506929 0.521695 16 1 0 0.477509 2.320101 -0.523218 17 6 0 -0.834689 -1.108350 0.002057 18 1 0 -0.946024 -1.735518 -0.885786 19 1 0 -0.961099 -1.733733 0.888635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6057989 0.7090021 0.5600011 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 344.5856352210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000124 -0.000128 0.001789 Ang= -0.21 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) = 0.214894128716 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0062 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 -0.014834086 -0.001972086 0.000152675 2 6 0.018918669 0.004445850 0.002716838 3 6 -0.062746478 0.007435724 -0.000493596 4 6 0.013639895 -0.059378432 -0.040665134 5 6 0.006699280 0.005236697 -0.001825421 6 6 -0.005626729 -0.009840582 0.000486295 7 1 0.002577825 0.003694997 -0.000334348 8 1 -0.002919052 0.003067310 -0.000194553 9 1 0.001322143 -0.003847238 -0.000579331 10 1 0.003942249 0.000503762 -0.000162163 11 8 -0.011560222 0.024148674 0.048324815 12 16 0.258934943 0.235990926 -0.016397113 13 8 -0.013058195 -0.019603294 0.005309598 14 6 -0.062429588 0.012576005 -0.009980545 15 1 -0.043244613 0.024750046 -0.043447508 16 1 0.014983300 0.066827771 0.051730226 17 6 -0.117925211 -0.230612032 0.005991571 18 1 0.006064836 -0.033296056 0.020965401 19 1 0.007261035 -0.030128042 -0.021597708 ------------------------------------------------------------------- Cartesian Forces: Max 0.258934943 RMS 0.062536114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.304299575 RMS 0.038697520 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= -1.25D-01 DEPred=-1.27D-01 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3227D-01 Trust test= 9.86D-01 RLast= 3.11D-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)= 0.09793837 RMS(Int)= 0.00725787 Iteration 2 RMS(Cart)= 0.00835134 RMS(Int)= 0.00230897 Iteration 3 RMS(Cart)= 0.00005370 RMS(Int)= 0.00230863 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00230863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59861 0.00519 0.00878 0.00000 0.00854 2.60715 R2 2.66798 -0.01048 -0.01584 0.00000 -0.01597 2.65201 R3 2.07404 -0.00449 -0.00930 0.00000 -0.00930 2.06474 R4 2.68386 -0.00661 -0.00670 0.00000 -0.00681 2.67705 R5 2.07503 -0.00413 -0.00859 0.00000 -0.00859 2.06644 R6 2.70326 0.01625 0.04397 0.00000 0.04363 2.74689 R7 2.75349 0.04737 0.13248 0.00000 0.13072 2.88421 R8 2.70018 0.00076 0.02704 0.00000 0.02727 2.72745 R9 2.76765 0.06684 0.16061 0.00000 0.16185 2.92951 R10 2.59905 0.00546 0.00763 0.00000 0.00773 2.60678 R11 2.07549 -0.00399 -0.00722 0.00000 -0.00722 2.06827 R12 2.07470 -0.00396 -0.00781 0.00000 -0.00781 2.06689 R13 2.72411 0.08969 0.09567 0.00000 0.09626 2.82038 R14 2.69430 0.08331 0.19993 0.00000 0.20167 2.89597 R15 2.77452 -0.01239 -0.00525 0.00000 -0.00525 2.76927 R16 2.72055 0.30430 0.25214 0.00000 0.25079 2.97135 R17 2.06627 0.02848 0.08852 0.00000 0.08852 2.15479 R18 2.05856 0.02880 0.07310 0.00000 0.07310 2.13166 R19 2.06491 0.03565 0.08581 0.00000 0.08581 2.15072 R20 2.06413 0.03481 0.08425 0.00000 0.08425 2.14839 A1 2.09781 -0.00430 -0.00630 0.00000 -0.00666 2.09115 A2 2.10722 0.00177 0.00305 0.00000 0.00323 2.11045 A3 2.07815 0.00252 0.00325 0.00000 0.00343 2.08158 A4 2.11125 0.00607 0.01591 0.00000 0.01559 2.12684 A5 2.10486 -0.00399 -0.00990 0.00000 -0.00974 2.09511 A6 2.06708 -0.00208 -0.00601 0.00000 -0.00585 2.06123 A7 2.08049 0.00312 0.00376 0.00000 0.00457 2.08506 A8 2.09834 -0.02849 -0.05145 0.00000 -0.05076 2.04758 A9 2.10433 0.02535 0.04767 0.00000 0.04606 2.15039 A10 2.06288 -0.01556 -0.03547 0.00000 -0.03596 2.02692 A11 2.10610 0.04723 0.05623 0.00000 0.05780 2.16389 A12 2.11421 -0.03168 -0.02077 0.00000 -0.02187 2.09234 A13 2.11325 0.01127 0.02180 0.00000 0.02216 2.13541 A14 2.06711 -0.00479 -0.00724 0.00000 -0.00742 2.05969 A15 2.10282 -0.00648 -0.01456 0.00000 -0.01475 2.08807 A16 2.10068 -0.00061 0.00029 0.00000 0.00027 2.10095 A17 2.07697 0.00071 -0.00003 0.00000 -0.00002 2.07695 A18 2.10554 -0.00010 -0.00026 0.00000 -0.00025 2.10529 A19 2.15781 0.03979 0.11402 0.00000 0.11882 2.27663 A20 2.15540 0.05534 0.07951 0.00000 0.07958 2.23498 A21 2.06774 -0.05520 -0.06462 0.00000 -0.06478 2.00296 A22 2.06004 -0.00014 -0.01490 0.00000 -0.01481 2.04523 A23 2.04439 -0.02585 -0.11918 0.00000 -0.12157 1.92281 A24 2.61924 -0.04850 -0.11423 0.00000 -0.11179 2.50745 A25 1.37790 0.06217 0.20376 0.00000 0.20847 1.58637 A26 1.30191 0.04804 0.16173 0.00000 0.15999 1.46190 A27 2.58401 -0.05316 -0.14239 0.00000 -0.14132 2.44269 A28 1.84558 -0.03475 -0.13011 0.00000 -0.11264 1.73294 A29 2.08599 -0.03136 -0.03416 0.00000 -0.03653 2.04946 A30 1.86853 0.00063 -0.01490 0.00000 -0.01345 1.85508 A31 1.87577 0.00518 -0.00587 0.00000 -0.00469 1.87108 A32 1.86914 0.01999 0.04510 0.00000 0.04515 1.91429 A33 1.86280 0.01721 0.03799 0.00000 0.03865 1.90145 A34 1.89556 -0.01151 -0.03014 0.00000 -0.03183 1.86373 D1 -0.00173 -0.00133 -0.00309 0.00000 -0.00310 -0.00484 D2 3.13906 -0.00256 -0.00516 0.00000 -0.00540 3.13367 D3 3.14128 0.00005 -0.00045 0.00000 -0.00032 3.14097 D4 -0.00110 -0.00118 -0.00252 0.00000 -0.00261 -0.00371 D5 0.00100 0.00118 0.00210 0.00000 0.00231 0.00331 D6 -3.14062 0.00099 0.00173 0.00000 0.00185 -3.13876 D7 3.14119 -0.00018 -0.00049 0.00000 -0.00043 3.14076 D8 -0.00043 -0.00037 -0.00086 0.00000 -0.00089 -0.00131 D9 0.00000 -0.00078 -0.00060 0.00000 -0.00101 -0.00101 D10 3.13563 -0.00582 -0.01236 0.00000 -0.01273 3.12290 D11 -3.14082 0.00043 0.00142 0.00000 0.00124 -3.13958 D12 -0.00518 -0.00462 -0.01033 0.00000 -0.01048 -0.01566 D13 0.00239 0.00294 0.00512 0.00000 0.00551 0.00790 D14 3.14124 -0.00003 -0.00051 0.00000 -0.00044 3.14081 D15 -3.13322 0.00818 0.01692 0.00000 0.01830 -3.11492 D16 0.00563 0.00521 0.01129 0.00000 0.01236 0.01799 D17 -3.13890 0.00272 0.00537 0.00000 0.00598 -3.13292 D18 -1.01295 0.00795 0.02925 0.00000 0.02949 -0.98346 D19 1.02071 -0.00251 -0.01661 0.00000 -0.01595 1.00477 D20 -0.00335 -0.00247 -0.00655 0.00000 -0.00638 -0.00973 D21 2.12260 0.00276 0.01733 0.00000 0.01714 2.13974 D22 -2.12692 -0.00770 -0.02853 0.00000 -0.02830 -2.15522 D23 -0.00316 -0.00314 -0.00617 0.00000 -0.00645 -0.00961 D24 3.14073 -0.00144 -0.00216 0.00000 -0.00220 3.13852 D25 3.14119 -0.00029 -0.00051 0.00000 -0.00090 3.14029 D26 0.00189 0.00141 0.00351 0.00000 0.00335 0.00524 D27 -0.00203 -0.00179 -0.00411 0.00000 -0.00485 -0.00688 D28 1.86498 0.00458 0.00233 0.00000 0.00783 1.87281 D29 -2.63088 0.03371 0.09036 0.00000 0.08937 -2.54150 D30 3.13674 -0.00482 -0.00991 0.00000 -0.01102 3.12572 D31 -1.27943 0.00155 -0.00347 0.00000 0.00166 -1.27777 D32 0.50789 0.03068 0.08456 0.00000 0.08320 0.59110 D33 0.00149 0.00112 0.00262 0.00000 0.00269 0.00418 D34 -3.14008 0.00132 0.00300 0.00000 0.00315 -3.13693 D35 3.14075 -0.00061 -0.00148 0.00000 -0.00162 3.13913 D36 -0.00082 -0.00042 -0.00110 0.00000 -0.00116 -0.00198 D37 -3.13045 0.00712 0.01505 0.00000 0.01624 -3.11421 D38 0.00620 0.00681 0.01267 0.00000 0.01433 0.02053 D39 -0.00397 -0.00451 -0.00804 0.00000 -0.00941 -0.01339 D40 -2.62776 0.03483 0.07789 0.00000 0.07662 -2.55114 D41 1.99450 0.01752 0.03624 0.00000 0.04412 2.03862 D42 -0.00239 -0.00314 -0.00507 0.00000 -0.00538 -0.00777 D43 -2.12803 0.00123 0.00029 0.00000 0.00123 -2.12680 D44 2.12760 -0.00365 -0.00426 0.00000 -0.00545 2.12216 D45 3.13453 -0.00326 -0.00710 0.00000 -0.00678 3.12776 D46 1.00889 0.00111 -0.00174 0.00000 -0.00017 1.00872 D47 -1.01866 -0.00377 -0.00629 0.00000 -0.00684 -1.02550 Item Value Threshold Converged? Maximum Force 0.304300 0.000450 NO RMS Force 0.038698 0.000300 NO Maximum Displacement 0.531822 0.001800 NO RMS Displacement 0.099977 0.001200 NO Predicted change in Energy=-1.096461D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.240468 0.054974 -0.015502 2 6 0 -4.861203 0.087140 -0.019683 3 6 0 -4.141704 1.307449 -0.015836 4 6 0 -4.868737 2.566137 -0.008525 5 6 0 -6.308678 2.468507 0.004551 6 6 0 -6.966369 1.255954 -0.001307 7 1 0 -6.779905 -0.895180 -0.019150 8 1 0 -4.291852 -0.846457 -0.023232 9 1 0 -6.886826 3.397784 0.013291 10 1 0 -8.059336 1.214905 0.004562 11 8 0 -2.664475 3.803478 0.003902 12 16 0 -1.816988 2.575074 0.020695 13 8 0 -0.354680 2.486935 0.058017 14 6 0 -4.188990 3.959377 -0.002800 15 1 0 -3.967844 4.876194 -0.643695 16 1 0 -5.016840 4.380193 0.637524 17 6 0 -2.617964 1.222110 0.004285 18 1 0 -2.344946 0.603923 0.920038 19 1 0 -2.302964 0.617705 -0.905639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379647 0.000000 3 C 2.444075 1.416633 0.000000 4 C 2.861404 2.479034 1.453591 0.000000 5 C 2.414579 2.786876 2.458505 1.443306 0.000000 6 C 1.403384 2.407943 2.825172 2.473195 1.379448 7 H 1.092611 2.155544 3.436814 3.953909 3.396616 8 H 2.147031 1.093515 2.159146 3.461042 3.880379 9 H 3.404847 3.881314 3.450514 2.182841 1.094481 10 H 2.157341 3.391239 3.918778 3.464957 2.153212 11 O 5.180674 4.317099 2.900475 2.527833 3.881027 12 S 5.091109 3.931754 2.648115 3.051902 4.492983 13 O 6.368857 5.106251 3.967139 4.515242 5.954266 14 C 4.410565 3.930188 2.652382 1.550228 2.591491 15 H 5.366899 4.911468 3.627723 2.559572 3.420041 16 H 4.542161 4.345854 3.261057 1.931349 2.392497 17 C 3.805934 2.514130 1.526260 2.621556 3.895494 18 H 4.043720 2.735268 2.144563 3.328969 4.475037 19 H 4.075898 2.758804 2.156029 3.344308 4.505514 6 7 8 9 10 6 C 0.000000 7 H 2.159274 0.000000 8 H 3.402007 2.488533 0.000000 9 H 2.143356 4.294418 4.974817 0.000000 10 H 1.093753 2.467785 4.294639 2.477865 0.000000 11 O 4.999621 6.246174 4.926560 4.241807 5.983749 12 S 5.315702 6.055972 4.223003 5.136162 6.388836 13 O 6.725568 7.261417 5.159402 6.595497 7.809138 14 C 3.875866 5.502712 4.806978 2.755716 4.744657 15 H 4.744465 6.450310 5.765300 3.337332 5.528615 16 H 3.737598 5.600819 5.317901 2.202644 4.435817 17 C 4.348541 4.669606 2.661132 4.791328 5.441377 18 H 4.757266 4.774751 2.604574 5.408930 5.819420 19 H 4.792966 4.808085 2.622610 5.439216 5.858407 11 12 13 14 15 11 O 0.000000 12 S 1.492478 0.000000 13 O 2.659204 1.465437 0.000000 14 C 1.532480 2.746495 4.107763 0.000000 15 H 1.808002 3.219122 4.388156 1.140265 0.000000 16 H 2.503538 3.725317 5.065174 1.128023 1.728563 17 C 2.581788 1.572369 2.593284 3.156074 3.948973 18 H 3.343435 2.230021 2.872276 3.938426 4.830254 19 H 3.332733 2.219361 2.866787 3.941952 4.579866 16 17 18 19 16 H 0.000000 17 C 4.016103 0.000000 18 H 4.634549 1.138111 0.000000 19 H 4.889048 1.136879 1.826212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968309 -1.112154 0.005696 2 6 0 1.653735 -1.530704 0.017274 3 6 0 0.576188 -0.611063 0.018614 4 6 0 0.853860 0.815727 0.008812 5 6 0 2.247066 1.192121 -0.012057 6 6 0 3.263658 0.259697 -0.011047 7 1 0 3.787664 -1.834966 0.005416 8 1 0 1.419315 -2.598782 0.022832 9 1 0 2.491182 2.258976 -0.022856 10 1 0 4.310414 0.576652 -0.022794 11 8 0 -1.633156 1.268159 0.009516 12 16 0 -2.034707 -0.169221 -0.004109 13 8 0 -3.388864 -0.728584 -0.033724 14 6 0 -0.242402 1.911819 0.008253 15 1 0 -0.746468 2.707163 0.651331 16 1 0 0.399909 2.578747 -0.636015 17 6 0 -0.836873 -1.187763 0.006531 18 1 0 -0.898742 -1.861787 -0.908433 19 1 0 -0.933054 -1.861155 0.917456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4237895 0.6708017 0.5281949 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 337.8050183703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000190 -0.000375 0.003749 Ang= -0.43 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) = 0.857507420282E-01 A.U. after 19 cycles NFock= 18 Conv=0.83D-08 -V/T= 1.0025 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 -0.009156468 -0.000923205 0.000220828 2 6 0.018220910 0.007204595 0.002110500 3 6 -0.011702955 0.032601758 0.000268255 4 6 0.017129730 -0.017942735 -0.028852018 5 6 0.031599023 0.016360247 -0.001055597 6 6 -0.003589876 -0.005937429 0.000591359 7 1 0.001725654 0.001049535 -0.000351117 8 1 -0.001603376 0.000693529 -0.000251426 9 1 0.001710962 -0.001897873 -0.000367470 10 1 0.001768938 0.001168409 -0.000063933 11 8 -0.073578079 0.012539760 0.034823848 12 16 0.145779963 0.134222013 -0.013187681 13 8 -0.023270110 -0.019634436 0.004572524 14 6 -0.012732483 -0.015899458 -0.008556562 15 1 -0.027306183 -0.024855817 -0.016507116 16 1 0.036680533 0.017390694 0.023311681 17 6 -0.087992208 -0.126334185 0.004228225 18 1 -0.001788267 -0.005784150 -0.006734795 19 1 -0.001895707 -0.004021253 0.005800494 ------------------------------------------------------------------- Cartesian Forces: Max 0.145779963 RMS 0.037416469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142685075 RMS 0.019822614 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 0.02015 0.02023 Eigenvalues --- 0.02128 0.02159 0.02201 0.02289 0.02427 Eigenvalues --- 0.04284 0.04646 0.05731 0.06221 0.06545 Eigenvalues --- 0.08463 0.11077 0.11329 0.12086 0.12670 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.21998 Eigenvalues --- 0.22097 0.22585 0.23733 0.24384 0.24608 Eigenvalues --- 0.25126 0.33642 0.33655 0.33680 0.33686 Eigenvalues --- 0.37063 0.37230 0.37230 0.37305 0.39117 Eigenvalues --- 0.39907 0.40502 0.41953 0.42477 0.44787 Eigenvalues --- 0.48487 0.49800 0.55410 0.80717 0.88239 Eigenvalues --- 1.13873 RFO step: Lambda=-9.78600988D-02 EMin= 1.80529399D-02 Quartic linear search produced a step of 0.64757. Iteration 1 RMS(Cart)= 0.09219096 RMS(Int)= 0.01960751 Iteration 2 RMS(Cart)= 0.02574497 RMS(Int)= 0.00655900 Iteration 3 RMS(Cart)= 0.00133235 RMS(Int)= 0.00645310 Iteration 4 RMS(Cart)= 0.00001573 RMS(Int)= 0.00645309 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00645309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60715 0.00433 0.00553 0.01200 0.01737 2.62452 R2 2.65201 -0.00434 -0.01034 -0.00020 -0.01062 2.64139 R3 2.06474 -0.00176 -0.00602 -0.00292 -0.00895 2.05579 R4 2.67705 -0.01047 -0.00441 -0.02675 -0.03125 2.64580 R5 2.06644 -0.00143 -0.00556 -0.00199 -0.00755 2.05890 R6 2.74689 -0.02938 0.02826 -0.10628 -0.07875 2.66814 R7 2.88421 -0.01742 0.08465 -0.06856 0.01471 2.89892 R8 2.72745 -0.02914 0.01766 -0.08634 -0.06851 2.65894 R9 2.92951 -0.02881 0.10481 -0.13296 -0.02765 2.90185 R10 2.60678 0.00379 0.00500 0.00727 0.01237 2.61915 R11 2.06827 -0.00252 -0.00467 -0.00576 -0.01043 2.05784 R12 2.06689 -0.00181 -0.00506 -0.00341 -0.00846 2.05843 R13 2.82038 0.03416 0.06234 0.02056 0.08381 2.90418 R14 2.89597 -0.02468 0.13060 -0.10195 0.03007 2.92604 R15 2.76927 -0.02192 -0.00340 -0.02898 -0.03238 2.73690 R16 2.97135 0.14269 0.16241 0.07791 0.23966 3.21101 R17 2.15479 -0.01600 0.05732 -0.06558 -0.00826 2.14653 R18 2.13166 -0.00720 0.04734 -0.04046 0.00688 2.13853 R19 2.15072 -0.00271 0.05557 -0.03058 0.02499 2.17571 R20 2.14839 -0.00303 0.05456 -0.03104 0.02352 2.17191 A1 2.09115 -0.00648 -0.00432 -0.01341 -0.01804 2.07311 A2 2.11045 0.00222 0.00209 0.00131 0.00355 2.11400 A3 2.08158 0.00425 0.00222 0.01208 0.01444 2.09602 A4 2.12684 -0.00138 0.01009 -0.01005 -0.00027 2.12657 A5 2.09511 -0.00036 -0.00631 0.00007 -0.00609 2.08903 A6 2.06123 0.00173 -0.00379 0.00997 0.00633 2.06756 A7 2.08506 0.00380 0.00296 0.00481 0.00841 2.09347 A8 2.04758 -0.01520 -0.03287 -0.02673 -0.05909 1.98849 A9 2.15039 0.01133 0.02983 0.02153 0.04968 2.20008 A10 2.02692 0.00567 -0.02329 0.03954 0.01597 2.04289 A11 2.16389 0.02302 0.03743 0.01849 0.05635 2.22024 A12 2.09234 -0.02871 -0.01416 -0.05817 -0.07272 2.01963 A13 2.13541 0.00286 0.01435 -0.00739 0.00711 2.14252 A14 2.05969 -0.00190 -0.00481 0.00030 -0.00460 2.05509 A15 2.08807 -0.00097 -0.00955 0.00706 -0.00260 2.08547 A16 2.10095 -0.00449 0.00018 -0.01361 -0.01349 2.08746 A17 2.07695 0.00338 -0.00002 0.01287 0.01287 2.08982 A18 2.10529 0.00111 -0.00016 0.00075 0.00061 2.10590 A19 2.27663 0.01562 0.07694 0.03353 0.11507 2.39169 A20 2.23498 0.04812 0.05153 0.13818 0.18899 2.42397 A21 2.00296 -0.03813 -0.04195 -0.07719 -0.11819 1.88477 A22 2.04523 -0.00999 -0.00959 -0.06112 -0.07120 1.97403 A23 1.92281 0.00368 -0.07873 0.00941 -0.07304 1.84978 A24 2.50745 -0.04160 -0.07239 -0.21894 -0.27798 2.22947 A25 1.58637 0.02849 0.13500 0.13559 0.28535 1.87172 A26 1.46190 0.01877 0.10360 0.10082 0.20619 1.66809 A27 2.44269 -0.04037 -0.09152 -0.22294 -0.30796 2.13473 A28 1.73294 -0.00112 -0.07294 0.02844 0.00471 1.73765 A29 2.04946 -0.01564 -0.02366 -0.00609 -0.03072 2.01874 A30 1.85508 0.00104 -0.00871 -0.01057 -0.01749 1.83758 A31 1.87108 0.00414 -0.00303 -0.00085 -0.00366 1.86742 A32 1.91429 0.00912 0.02924 0.02364 0.05187 1.96616 A33 1.90145 0.00783 0.02503 0.01714 0.04304 1.94449 A34 1.86373 -0.00637 -0.02061 -0.02704 -0.04947 1.81427 D1 -0.00484 -0.00107 -0.00201 -0.00641 -0.00817 -0.01301 D2 3.13367 -0.00216 -0.00349 -0.00993 -0.01353 3.12014 D3 3.14097 0.00009 -0.00021 -0.00132 -0.00130 3.13966 D4 -0.00371 -0.00099 -0.00169 -0.00485 -0.00666 -0.01037 D5 0.00331 0.00111 0.00149 0.00544 0.00720 0.01051 D6 -3.13876 0.00090 0.00120 0.00451 0.00560 -3.13316 D7 3.14076 -0.00004 -0.00028 0.00042 0.00039 3.14114 D8 -0.00131 -0.00025 -0.00057 -0.00051 -0.00122 -0.00253 D9 -0.00101 -0.00085 -0.00065 -0.00208 -0.00355 -0.00457 D10 3.12290 -0.00497 -0.00824 -0.02591 -0.03433 3.08857 D11 -3.13958 0.00022 0.00080 0.00139 0.00176 -3.13782 D12 -0.01566 -0.00390 -0.00679 -0.02244 -0.02902 -0.04468 D13 0.00790 0.00266 0.00357 0.01119 0.01572 0.02362 D14 3.14081 -0.00035 -0.00028 -0.00802 -0.00850 3.13231 D15 -3.11492 0.00732 0.01185 0.03702 0.05174 -3.06318 D16 0.01799 0.00431 0.00800 0.01780 0.02752 0.04551 D17 -3.13292 0.00264 0.00387 0.01297 0.01839 -3.11453 D18 -0.98346 0.00476 0.01910 0.03141 0.05147 -0.93198 D19 1.00477 -0.00014 -0.01033 -0.00482 -0.01387 0.99090 D20 -0.00973 -0.00174 -0.00413 -0.01204 -0.01515 -0.02487 D21 2.13974 0.00038 0.01110 0.00641 0.01793 2.15767 D22 -2.15522 -0.00452 -0.01833 -0.02982 -0.04741 -2.20263 D23 -0.00961 -0.00269 -0.00418 -0.01237 -0.01700 -0.02661 D24 3.13852 -0.00139 -0.00143 -0.00697 -0.00849 3.13003 D25 3.14029 -0.00008 -0.00058 0.00563 0.00378 -3.13912 D26 0.00524 0.00121 0.00217 0.01103 0.01229 0.01753 D27 -0.00688 -0.00140 -0.00314 -0.00808 -0.01301 -0.01989 D28 1.87281 0.00542 0.00507 0.01621 0.03512 1.90793 D29 -2.54150 0.02608 0.05788 0.16426 0.21516 -2.32634 D30 3.12572 -0.00434 -0.00714 -0.02750 -0.03654 3.08918 D31 -1.27777 0.00248 0.00108 -0.00321 0.01159 -1.26619 D32 0.59110 0.02314 0.05388 0.14484 0.19163 0.78273 D33 0.00418 0.00082 0.00174 0.00410 0.00552 0.00970 D34 -3.13693 0.00103 0.00204 0.00504 0.00713 -3.12979 D35 3.13913 -0.00050 -0.00105 -0.00141 -0.00314 3.13599 D36 -0.00198 -0.00029 -0.00075 -0.00047 -0.00152 -0.00350 D37 -3.11421 0.00670 0.01051 0.03508 0.05007 -3.06414 D38 0.02053 0.00605 0.00928 0.01070 0.02173 0.04226 D39 -0.01339 -0.00450 -0.00610 -0.00723 -0.01488 -0.02827 D40 -2.55114 0.03160 0.04962 0.18516 0.22100 -2.33013 D41 2.03862 0.01256 0.02857 0.02956 0.08147 2.12009 D42 -0.00777 -0.00252 -0.00348 -0.00066 -0.00454 -0.01231 D43 -2.12680 0.00005 0.00080 -0.00150 -0.00020 -2.12701 D44 2.12216 -0.00190 -0.00353 0.00792 0.00291 2.12506 D45 3.12776 -0.00283 -0.00439 -0.02140 -0.02363 3.10413 D46 1.00872 -0.00026 -0.00011 -0.02223 -0.01929 0.98943 D47 -1.02550 -0.00221 -0.00443 -0.01282 -0.01618 -1.04168 Item Value Threshold Converged? Maximum Force 0.142685 0.000450 NO RMS Force 0.019823 0.000300 NO Maximum Displacement 0.605931 0.001800 NO RMS Displacement 0.107792 0.001200 NO Predicted change in Energy=-6.715595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.224565 0.065319 -0.036455 2 6 0 -4.836903 0.119854 -0.053397 3 6 0 -4.145351 1.337217 -0.046613 4 6 0 -4.860914 2.554227 -0.027536 5 6 0 -6.264868 2.470438 0.013453 6 6 0 -6.944658 1.262642 0.003956 7 1 0 -6.750000 -0.887225 -0.043758 8 1 0 -4.260562 -0.804680 -0.064560 9 1 0 -6.827835 3.402222 0.039642 10 1 0 -8.033434 1.237870 0.025690 11 8 0 -2.738642 3.802763 0.019531 12 16 0 -1.737593 2.637314 0.057863 13 8 0 -0.307602 2.430040 0.156577 14 6 0 -4.277272 3.974426 -0.006320 15 1 0 -4.288489 4.743263 -0.842398 16 1 0 -4.834681 4.554293 0.789741 17 6 0 -2.619703 1.185941 0.006380 18 1 0 -2.413163 0.509049 0.914528 19 1 0 -2.314536 0.541230 -0.894826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388836 0.000000 3 C 2.437409 1.400094 0.000000 4 C 2.838008 2.434629 1.411916 0.000000 5 C 2.405975 2.751145 2.404195 1.407050 0.000000 6 C 1.397766 2.398308 2.800757 2.451770 1.385993 7 H 1.087877 2.162000 3.425252 3.925876 3.393012 8 H 2.148253 1.089521 2.145068 3.412338 3.840537 9 H 3.391850 3.840104 3.386356 2.142985 1.088961 10 H 2.156559 3.387333 3.890024 3.435187 2.155736 11 O 5.111094 4.239320 2.839387 2.462741 3.769536 12 S 5.172714 3.994460 2.738332 3.125593 4.530568 13 O 6.374921 5.088774 3.995480 4.558724 5.959122 14 C 4.367377 3.895270 2.640814 1.535596 2.492571 15 H 5.126509 4.722202 3.500701 2.404900 3.131180 16 H 4.771296 4.513882 3.394737 2.160762 2.643957 17 C 3.775269 2.460912 1.534045 2.626097 3.864869 18 H 3.953233 2.638725 2.147121 3.325917 4.415271 19 H 4.031330 2.692192 2.169089 3.359821 4.489092 6 7 8 9 10 6 C 0.000000 7 H 2.159189 0.000000 8 H 3.388640 2.490893 0.000000 9 H 2.143064 4.290963 4.929479 0.000000 10 H 1.089274 2.483556 4.291236 2.477515 0.000000 11 O 4.913556 6.171790 4.853024 4.108812 5.883327 12 S 5.385737 6.128371 4.269389 5.147425 6.449581 13 O 6.740669 7.249061 5.112554 6.593349 7.818368 14 C 3.803792 5.454488 4.779490 2.614364 4.647420 15 H 4.459403 6.196713 5.602274 3.004108 5.202496 16 H 3.988036 5.828661 5.456925 2.421277 4.670595 17 C 4.325636 4.621676 2.580702 4.756194 5.414014 18 H 4.683107 4.655755 2.469288 5.350252 5.736607 19 H 4.771402 4.736892 2.507555 5.424793 5.834248 11 12 13 14 15 11 O 0.000000 12 S 1.536828 0.000000 13 O 2.795193 1.448303 0.000000 14 C 1.548392 2.870881 4.262622 0.000000 15 H 2.007358 3.428201 4.711307 1.135897 0.000000 16 H 2.356140 3.715159 5.040614 1.131663 1.731448 17 C 2.619557 1.699192 2.629858 3.243971 4.019927 18 H 3.428631 2.391606 2.949251 4.041250 4.952999 19 H 3.413725 2.373615 2.949718 4.053223 4.642879 16 17 18 19 16 H 0.000000 17 C 4.106772 0.000000 18 H 4.716282 1.151335 0.000000 19 H 5.029272 1.149327 1.812326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952220 -1.145225 -0.002259 2 6 0 1.618474 -1.530324 0.038814 3 6 0 0.578901 -0.592566 0.051450 4 6 0 0.874566 0.787842 0.027666 5 6 0 2.232542 1.150316 -0.037910 6 6 0 3.257991 0.217933 -0.047573 7 1 0 3.750806 -1.883925 -0.009883 8 1 0 1.362730 -2.589294 0.054115 9 1 0 2.473039 2.211964 -0.067960 10 1 0 4.298639 0.537192 -0.088126 11 8 0 -1.533305 1.304799 0.024752 12 16 0 -2.117171 -0.116515 -0.003648 13 8 0 -3.410791 -0.763380 -0.079114 14 6 0 -0.126707 1.952101 0.025282 15 1 0 -0.342813 2.684960 0.865804 16 1 0 0.205247 2.678359 -0.776603 17 6 0 -0.822289 -1.216418 0.023686 18 1 0 -0.821798 -1.923461 -0.884974 19 1 0 -0.892539 -1.924866 0.925971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3704998 0.6677247 0.5244999 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 337.1338807743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000426 -0.001132 0.006769 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) = 0.219280816765E-02 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641339 -0.000327521 0.000398291 2 6 0.000129397 -0.007887804 0.000165789 3 6 0.025606866 0.013659004 0.002664252 4 6 0.008768964 0.018738354 -0.009610543 5 6 0.000760052 0.011002971 -0.002175642 6 6 -0.004849395 -0.004327690 -0.000095936 7 1 0.000781452 -0.000521875 -0.000286591 8 1 -0.001207679 -0.002049374 -0.000404417 9 1 -0.002647653 0.000792951 0.000167363 10 1 0.000043959 0.000836312 0.000165623 11 8 -0.065688361 0.013071600 0.017071642 12 16 0.062899052 0.067552790 -0.006064177 13 8 -0.016834552 -0.014915528 0.002568826 14 6 0.026762961 -0.014371451 -0.007216215 15 1 -0.009373001 -0.026092991 0.002097697 16 1 0.027761526 -0.008890459 0.001070059 17 6 -0.049941000 -0.065572068 -0.000102341 18 1 0.001234818 0.009688028 -0.014012036 19 1 -0.001566066 0.009614750 0.013598355 ------------------------------------------------------------------- Cartesian Forces: Max 0.067552790 RMS 0.021123472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056133719 RMS 0.011241644 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= -8.36D-02 DEPred=-6.72D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 8.4853D-01 2.3877D+00 Trust test= 1.24D+00 RLast= 7.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01819 0.01828 0.02010 0.02024 Eigenvalues --- 0.02127 0.02156 0.02204 0.02288 0.02457 Eigenvalues --- 0.04166 0.05476 0.05653 0.06769 0.07266 Eigenvalues --- 0.08452 0.08827 0.11865 0.12081 0.12432 Eigenvalues --- 0.15996 0.15999 0.16000 0.16016 0.21786 Eigenvalues --- 0.22007 0.22606 0.23658 0.24554 0.24709 Eigenvalues --- 0.25574 0.33647 0.33672 0.33681 0.33686 Eigenvalues --- 0.37212 0.37230 0.37245 0.38407 0.39375 Eigenvalues --- 0.40134 0.40593 0.42053 0.43695 0.45543 Eigenvalues --- 0.48416 0.49883 0.56754 0.70136 0.88278 Eigenvalues --- 1.12731 RFO step: Lambda=-3.12591706D-02 EMin= 1.80712115D-02 Quartic linear search produced a step of 0.57810. Iteration 1 RMS(Cart)= 0.07765379 RMS(Int)= 0.01314406 Iteration 2 RMS(Cart)= 0.01621839 RMS(Int)= 0.00552393 Iteration 3 RMS(Cart)= 0.00045284 RMS(Int)= 0.00551157 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00551157 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00551157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62452 0.00442 0.01004 0.00887 0.01896 2.64348 R2 2.64139 0.00309 -0.00614 0.01193 0.00596 2.64735 R3 2.05579 0.00008 -0.00517 0.00149 -0.00368 2.05211 R4 2.64580 0.01037 -0.01807 0.04712 0.02894 2.67474 R5 2.05890 0.00110 -0.00436 0.00533 0.00097 2.05986 R6 2.66814 -0.00591 -0.04553 0.02213 -0.02454 2.64360 R7 2.89892 -0.02075 0.00850 -0.02978 -0.02168 2.87724 R8 2.65894 0.00363 -0.03961 0.05043 0.01077 2.66971 R9 2.90185 -0.03040 -0.01599 -0.05235 -0.06897 2.83288 R10 2.61915 0.00588 0.00715 0.01369 0.02094 2.64009 R11 2.05784 0.00205 -0.00603 0.01110 0.00507 2.06290 R12 2.05843 -0.00006 -0.00489 0.00118 -0.00371 2.05472 R13 2.90418 0.00691 0.04845 0.00049 0.04976 2.95394 R14 2.92604 -0.05059 0.01738 -0.10302 -0.08523 2.84081 R15 2.73690 -0.01431 -0.01872 -0.01205 -0.03077 2.70612 R16 3.21101 0.05613 0.13855 0.02709 0.16623 3.37723 R17 2.14653 -0.01911 -0.00477 -0.03972 -0.04449 2.10204 R18 2.13853 -0.01748 0.00398 -0.04600 -0.04203 2.09651 R19 2.17571 -0.01653 0.01445 -0.04671 -0.03226 2.14345 R20 2.17191 -0.01647 0.01360 -0.04631 -0.03271 2.13920 A1 2.07311 0.00145 -0.01043 0.01863 0.00811 2.08122 A2 2.11400 -0.00169 0.00205 -0.01400 -0.01191 2.10209 A3 2.09602 0.00024 0.00835 -0.00459 0.00380 2.09982 A4 2.12657 -0.00169 -0.00016 -0.00427 -0.00480 2.12176 A5 2.08903 -0.00133 -0.00352 -0.01261 -0.01594 2.07308 A6 2.06756 0.00302 0.00366 0.01690 0.02074 2.08831 A7 2.09347 -0.00196 0.00486 -0.01822 -0.01318 2.08029 A8 1.98849 0.00379 -0.03416 0.03624 0.00306 1.99155 A9 2.20008 -0.00192 0.02872 -0.01796 0.00924 2.20932 A10 2.04289 0.00572 0.00923 0.01937 0.02911 2.07200 A11 2.22024 -0.00068 0.03257 -0.04324 -0.01265 2.20759 A12 2.01963 -0.00506 -0.04204 0.02427 -0.01640 2.00322 A13 2.14252 -0.00284 0.00411 -0.01829 -0.01446 2.12806 A14 2.05509 0.00333 -0.00266 0.02674 0.02423 2.07932 A15 2.08547 -0.00050 -0.00150 -0.00844 -0.00981 2.07566 A16 2.08746 -0.00072 -0.00780 0.00280 -0.00505 2.08242 A17 2.08982 0.00122 0.00744 0.00208 0.00954 2.09937 A18 2.10590 -0.00050 0.00035 -0.00488 -0.00450 2.10140 A19 2.39169 -0.00062 0.06652 -0.02862 0.03862 2.43031 A20 2.42397 0.03106 0.10925 0.08800 0.19522 2.61919 A21 1.88477 -0.01541 -0.06833 -0.01856 -0.08528 1.79949 A22 1.97403 -0.01568 -0.04116 -0.07011 -0.11166 1.86237 A23 1.84978 0.02090 -0.04222 0.08100 0.03938 1.88915 A24 2.22947 -0.02305 -0.16070 -0.09580 -0.24316 1.98631 A25 1.87172 0.00511 0.16496 0.01053 0.18747 2.05919 A26 1.66809 0.00132 0.11920 0.03166 0.16069 1.82878 A27 2.13473 -0.02436 -0.17803 -0.12052 -0.29016 1.84457 A28 1.73765 0.01160 0.00273 0.05840 0.10018 1.83783 A29 2.01874 -0.00240 -0.01776 0.02715 0.00950 2.02824 A30 1.83758 0.00325 -0.01011 0.02320 0.01540 1.85298 A31 1.86742 0.00388 -0.00212 0.02196 0.01790 1.88532 A32 1.96616 -0.00194 0.02999 -0.04005 -0.01139 1.95478 A33 1.94449 -0.00118 0.02488 -0.03316 -0.00764 1.93685 A34 1.81427 -0.00108 -0.02860 0.00342 -0.02603 1.78824 D1 -0.01301 -0.00038 -0.00472 0.00181 -0.00247 -0.01548 D2 3.12014 -0.00082 -0.00782 0.00478 -0.00254 3.11760 D3 3.13966 0.00004 -0.00075 -0.00158 -0.00224 3.13743 D4 -0.01037 -0.00041 -0.00385 0.00139 -0.00231 -0.01268 D5 0.01051 0.00053 0.00416 0.00050 0.00462 0.01514 D6 -3.13316 0.00041 0.00324 0.00061 0.00351 -3.12965 D7 3.14114 0.00011 0.00022 0.00380 0.00429 -3.13775 D8 -0.00253 -0.00001 -0.00071 0.00390 0.00318 0.00064 D9 -0.00457 -0.00057 -0.00205 -0.00239 -0.00489 -0.00946 D10 3.08857 -0.00233 -0.01985 -0.00159 -0.02030 3.06827 D11 -3.13782 -0.00010 0.00102 -0.00519 -0.00465 3.14072 D12 -0.04468 -0.00187 -0.01677 -0.00439 -0.02005 -0.06473 D13 0.02362 0.00136 0.00909 0.00070 0.01013 0.03375 D14 3.13231 0.00060 -0.00491 0.01671 0.01198 -3.13889 D15 -3.06318 0.00318 0.02991 -0.00180 0.02795 -3.03524 D16 0.04551 0.00243 0.01591 0.01420 0.02980 0.07530 D17 -3.11453 0.00153 0.01063 -0.00292 0.00830 -3.10623 D18 -0.93198 -0.00007 0.02976 -0.01857 0.01216 -0.91982 D19 0.99090 0.00168 -0.00802 0.00401 -0.00307 0.98783 D20 -0.02487 -0.00035 -0.00876 -0.00193 -0.00920 -0.03407 D21 2.15767 -0.00194 0.01037 -0.01757 -0.00534 2.15234 D22 -2.20263 -0.00020 -0.02741 0.00500 -0.02057 -2.22320 D23 -0.02661 -0.00122 -0.00983 0.00163 -0.00810 -0.03471 D24 3.13003 -0.00066 -0.00491 0.00041 -0.00441 3.12563 D25 -3.13912 -0.00061 0.00218 -0.01122 -0.00969 3.13438 D26 0.01753 -0.00004 0.00710 -0.01244 -0.00599 0.01153 D27 -0.01989 -0.00161 -0.00752 -0.01851 -0.02754 -0.04742 D28 1.90793 0.00603 0.02030 0.04435 0.06995 1.97788 D29 -2.32634 0.01106 0.12438 0.06919 0.18744 -2.13889 D30 3.08918 -0.00219 -0.02112 -0.00275 -0.02501 3.06417 D31 -1.26619 0.00546 0.00670 0.06011 0.07248 -1.19371 D32 0.78273 0.01048 0.11078 0.08496 0.18998 0.97270 D33 0.00970 0.00021 0.00319 -0.00244 0.00026 0.00995 D34 -3.12979 0.00033 0.00412 -0.00256 0.00135 -3.12844 D35 3.13599 -0.00033 -0.00182 -0.00091 -0.00315 3.13284 D36 -0.00350 -0.00021 -0.00088 -0.00103 -0.00205 -0.00555 D37 -3.06414 0.00456 0.02894 0.02477 0.06252 -3.00163 D38 0.04226 0.00281 0.01256 -0.00558 0.00589 0.04816 D39 -0.02827 -0.00167 -0.00860 0.01495 0.00775 -0.02051 D40 -2.33013 0.01519 0.12776 0.07493 0.18432 -2.14581 D41 2.12009 0.00681 0.04710 0.01512 0.08083 2.20092 D42 -0.01231 -0.00155 -0.00262 -0.00302 -0.00550 -0.01780 D43 -2.12701 -0.00251 -0.00012 -0.02300 -0.02449 -2.15150 D44 2.12506 0.00087 0.00168 0.02040 0.01988 2.14494 D45 3.10413 -0.00175 -0.01366 -0.02143 -0.02812 3.07601 D46 0.98943 -0.00271 -0.01115 -0.04140 -0.04711 0.94232 D47 -1.04168 0.00068 -0.00935 0.00200 -0.00274 -1.04443 Item Value Threshold Converged? Maximum Force 0.056134 0.000450 NO RMS Force 0.011242 0.000300 NO Maximum Displacement 0.495532 0.001800 NO RMS Displacement 0.087755 0.001200 NO Predicted change in Energy=-3.076226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.231267 0.074056 -0.054038 2 6 0 -4.833488 0.123431 -0.078899 3 6 0 -4.135107 1.354431 -0.061843 4 6 0 -4.860612 2.550123 -0.030655 5 6 0 -6.270874 2.487161 0.024610 6 6 0 -6.957388 1.270513 0.007670 7 1 0 -6.748470 -0.880633 -0.071625 8 1 0 -4.275679 -0.812725 -0.104039 9 1 0 -6.843220 3.415880 0.064415 10 1 0 -8.044079 1.251426 0.038989 11 8 0 -2.793661 3.831312 0.034274 12 16 0 -1.685565 2.730149 0.089338 13 8 0 -0.310185 2.359903 0.237411 14 6 0 -4.292488 3.937275 -0.012410 15 1 0 -4.507060 4.522517 -0.933704 16 1 0 -4.572456 4.603429 0.829419 17 6 0 -2.621064 1.209560 0.008234 18 1 0 -2.409180 0.532599 0.893323 19 1 0 -2.288928 0.575797 -0.868973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398871 0.000000 3 C 2.456279 1.415410 0.000000 4 C 2.830221 2.427323 1.398932 0.000000 5 C 2.414711 2.768395 2.419101 1.412748 0.000000 6 C 1.400918 2.415418 2.824384 2.456693 1.397076 7 H 1.085928 2.162256 3.438789 3.916092 3.402851 8 H 2.147837 1.090033 2.172120 3.414129 3.858315 9 H 3.399457 3.860023 3.405787 2.165481 1.091642 10 H 2.163594 3.405020 3.911628 3.438884 2.161366 11 O 5.093320 4.233448 2.818449 2.432684 3.727982 12 S 5.266763 4.090562 2.813488 3.182410 4.592199 13 O 6.353680 5.055901 3.966177 4.562283 5.965844 14 C 4.322622 3.852597 2.588107 1.499096 2.453205 15 H 4.851341 4.493239 3.306850 2.197916 2.858685 16 H 4.903812 4.578598 3.397294 2.244733 2.830358 17 C 3.785078 2.466190 1.522572 2.610402 3.866995 18 H 3.964353 2.643842 2.136954 3.306608 4.414482 19 H 4.056834 2.702525 2.160118 3.348776 4.506406 6 7 8 9 10 6 C 0.000000 7 H 2.162722 0.000000 8 H 3.397635 2.473935 0.000000 9 H 2.149151 4.299710 4.949923 0.000000 10 H 1.087309 2.497301 4.299071 2.475393 0.000000 11 O 4.888254 6.152573 4.876739 4.070924 5.850019 12 S 5.470770 6.220664 4.392954 5.203100 6.528388 13 O 6.739797 7.214436 5.089921 6.620087 7.815446 14 C 3.770108 5.408104 4.750913 2.604609 4.614202 15 H 4.179213 5.912794 5.404321 2.771016 4.914944 16 H 4.179892 5.968404 5.504011 2.674298 4.890078 17 C 4.336753 4.627177 2.615338 4.764200 5.423264 18 H 4.692024 4.664524 2.507677 5.353606 5.744447 19 H 4.800589 4.758621 2.541712 5.447831 5.865376 11 12 13 14 15 11 O 0.000000 12 S 1.563159 0.000000 13 O 2.893779 1.432019 0.000000 14 C 1.503293 2.874639 4.290600 0.000000 15 H 2.085781 3.495716 4.864377 1.112354 0.000000 16 H 2.095837 3.520090 4.852921 1.109423 1.766189 17 C 2.627556 1.787156 2.591519 3.199142 3.926819 18 H 3.430349 2.449334 2.859203 3.994874 4.864008 19 H 3.415990 2.433853 2.884882 4.005931 4.527792 16 17 18 19 16 H 0.000000 17 C 4.000078 0.000000 18 H 4.610369 1.134263 0.000000 19 H 4.931618 1.132017 1.766922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961774 -1.152482 -0.008088 2 6 0 1.620188 -1.543632 0.055088 3 6 0 0.571236 -0.593442 0.070064 4 6 0 0.884557 0.769421 0.032032 5 6 0 2.241365 1.151630 -0.062019 6 6 0 3.274555 0.211351 -0.076637 7 1 0 3.752225 -1.897051 -0.014685 8 1 0 1.384597 -2.607471 0.085310 9 1 0 2.492658 2.212986 -0.107373 10 1 0 4.311166 0.533793 -0.137533 11 8 0 -1.480621 1.338507 0.036699 12 16 0 -2.189225 -0.054328 -0.000128 13 8 0 -3.383153 -0.836660 -0.114897 14 6 0 -0.089687 1.908716 0.043963 15 1 0 -0.042546 2.530188 0.965311 16 1 0 -0.056983 2.630448 -0.797971 17 6 0 -0.822637 -1.205328 0.039414 18 1 0 -0.837450 -1.913117 -0.846796 19 1 0 -0.913978 -1.912706 0.918468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3659496 0.6611540 0.5206795 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 337.1024394727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000406 -0.001154 0.002167 Ang= -0.29 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) = -0.329147985763E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007590935 0.003739015 0.000255085 2 6 -0.007030030 0.001035912 -0.000744974 3 6 0.018761623 -0.007007434 0.003986560 4 6 -0.010457330 0.008074368 0.005732222 5 6 -0.003497645 -0.003375548 -0.003005216 6 6 0.004478288 0.003684339 -0.000540101 7 1 -0.000044821 -0.000795951 -0.000096920 8 1 -0.000028310 0.000741069 -0.000294467 9 1 0.000425233 -0.000665375 0.000424891 10 1 0.000026429 0.000240326 0.000254830 11 8 -0.035532476 0.008972397 0.000456310 12 16 0.015122653 0.031100291 -0.003321879 13 8 -0.003242275 -0.009461239 0.001988879 14 6 0.037804407 -0.006702643 -0.004436044 15 1 0.002830937 -0.006007769 0.001524828 16 1 0.002291215 -0.010039996 0.000031737 17 6 -0.031832930 -0.031858649 -0.002221426 18 1 0.002587445 0.009460521 -0.007853272 19 1 -0.000253350 0.008866367 0.007858958 ------------------------------------------------------------------- Cartesian Forces: Max 0.037804407 RMS 0.011430903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035359684 RMS 0.006006868 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= -3.51D-02 DEPred=-3.08D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 1.4270D+00 2.0506D+00 Trust test= 1.14D+00 RLast= 6.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01803 0.01821 0.01831 0.02009 0.02020 Eigenvalues --- 0.02121 0.02153 0.02203 0.02286 0.02443 Eigenvalues --- 0.04124 0.05446 0.05629 0.06727 0.07473 Eigenvalues --- 0.08461 0.08883 0.12170 0.12428 0.12561 Eigenvalues --- 0.15997 0.16000 0.16002 0.16030 0.21292 Eigenvalues --- 0.22001 0.22612 0.23710 0.24581 0.24807 Eigenvalues --- 0.25786 0.33647 0.33680 0.33684 0.33689 Eigenvalues --- 0.37224 0.37230 0.37340 0.38166 0.39454 Eigenvalues --- 0.40287 0.40840 0.42218 0.43743 0.45686 Eigenvalues --- 0.48424 0.49745 0.50608 0.67195 0.88377 Eigenvalues --- 1.12026 RFO step: Lambda=-8.78542569D-03 EMin= 1.80314108D-02 Quartic linear search produced a step of 0.29485. Iteration 1 RMS(Cart)= 0.03643191 RMS(Int)= 0.00241673 Iteration 2 RMS(Cart)= 0.00175598 RMS(Int)= 0.00162294 Iteration 3 RMS(Cart)= 0.00001812 RMS(Int)= 0.00162290 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00162289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64348 -0.00737 0.00559 -0.02035 -0.01476 2.62872 R2 2.64735 -0.00057 0.00176 -0.00502 -0.00325 2.64410 R3 2.05211 0.00072 -0.00109 0.00190 0.00081 2.05292 R4 2.67474 -0.00351 0.00853 -0.01682 -0.00831 2.66643 R5 2.05986 -0.00064 0.00029 -0.00389 -0.00361 2.05625 R6 2.64360 -0.00074 -0.00723 0.00304 -0.00427 2.63932 R7 2.87724 -0.01902 -0.00639 -0.03705 -0.04356 2.83369 R8 2.66971 -0.00180 0.00317 -0.00639 -0.00321 2.66650 R9 2.83288 -0.00597 -0.02034 0.00478 -0.01544 2.81744 R10 2.64009 -0.00645 0.00617 -0.01848 -0.01228 2.62781 R11 2.06290 -0.00077 0.00149 -0.00499 -0.00350 2.05941 R12 2.05472 -0.00002 -0.00109 -0.00070 -0.00179 2.05293 R13 2.95394 -0.00211 0.01467 -0.00057 0.01416 2.96810 R14 2.84081 -0.03536 -0.02513 -0.05883 -0.08384 2.75698 R15 2.70612 -0.00046 -0.00907 0.00261 -0.00646 2.69966 R16 3.37723 0.02075 0.04901 0.01913 0.06806 3.44530 R17 2.10204 -0.00497 -0.01312 -0.00004 -0.01316 2.08888 R18 2.09651 -0.00658 -0.01239 -0.00632 -0.01871 2.07779 R19 2.14345 -0.01129 -0.00951 -0.02196 -0.03147 2.11197 R20 2.13920 -0.01113 -0.00964 -0.02157 -0.03122 2.10798 A1 2.08122 0.00186 0.00239 0.00574 0.00811 2.08933 A2 2.10209 -0.00128 -0.00351 -0.00405 -0.00757 2.09452 A3 2.09982 -0.00058 0.00112 -0.00160 -0.00049 2.09933 A4 2.12176 -0.00098 -0.00142 -0.00312 -0.00459 2.11717 A5 2.07308 0.00086 -0.00470 0.00763 0.00295 2.07603 A6 2.08831 0.00012 0.00612 -0.00446 0.00168 2.08998 A7 2.08029 -0.00067 -0.00389 -0.00045 -0.00433 2.07596 A8 1.99155 0.00518 0.00090 0.01561 0.01658 2.00813 A9 2.20932 -0.00446 0.00272 -0.01309 -0.01082 2.19849 A10 2.07200 0.00146 0.00858 0.00242 0.01102 2.08302 A11 2.20759 -0.00491 -0.00373 -0.02141 -0.02565 2.18194 A12 2.00322 0.00347 -0.00484 0.01976 0.01501 2.01823 A13 2.12806 -0.00233 -0.00426 -0.00721 -0.01148 2.11658 A14 2.07932 0.00117 0.00714 0.00085 0.00798 2.08729 A15 2.07566 0.00117 -0.00289 0.00654 0.00363 2.07928 A16 2.08242 0.00068 -0.00149 0.00302 0.00153 2.08395 A17 2.09937 -0.00009 0.00281 -0.00085 0.00196 2.10132 A18 2.10140 -0.00060 -0.00133 -0.00216 -0.00349 2.09791 A19 2.43031 -0.00707 0.01139 -0.02915 -0.01810 2.41221 A20 2.61919 0.01444 0.05756 0.04809 0.10371 2.72290 A21 1.79949 -0.00249 -0.02514 -0.00046 -0.02542 1.77407 A22 1.86237 -0.01209 -0.03292 -0.04979 -0.08181 1.78056 A23 1.88915 0.01681 0.01161 0.04633 0.05898 1.94813 A24 1.98631 -0.00334 -0.07170 0.00859 -0.06141 1.92490 A25 2.05919 -0.00922 0.05527 -0.05752 -0.00038 2.05881 A26 1.82878 -0.00602 0.04738 -0.02478 0.02684 1.85562 A27 1.84457 -0.00544 -0.08555 -0.00096 -0.08554 1.75903 A28 1.83783 0.00683 0.02954 0.02932 0.06398 1.90181 A29 2.02824 0.00218 0.00280 0.01893 0.02141 2.04966 A30 1.85298 0.00344 0.00454 0.02291 0.02959 1.88258 A31 1.88532 0.00207 0.00528 0.01514 0.01887 1.90419 A32 1.95478 -0.00481 -0.00336 -0.03621 -0.04064 1.91414 A33 1.93685 -0.00389 -0.00225 -0.03017 -0.03205 1.90480 A34 1.78824 0.00132 -0.00767 0.01146 0.00246 1.79070 D1 -0.01548 0.00025 -0.00073 0.00875 0.00838 -0.00710 D2 3.11760 0.00050 -0.00075 0.01566 0.01534 3.13293 D3 3.13743 -0.00001 -0.00066 0.00067 0.00012 3.13754 D4 -0.01268 0.00024 -0.00068 0.00758 0.00708 -0.00560 D5 0.01514 -0.00012 0.00136 -0.00352 -0.00219 0.01294 D6 -3.12965 -0.00003 0.00104 -0.00119 -0.00038 -3.13004 D7 -3.13775 0.00014 0.00126 0.00453 0.00604 -3.13171 D8 0.00064 0.00023 0.00094 0.00686 0.00785 0.00849 D9 -0.00946 -0.00002 -0.00144 -0.00292 -0.00462 -0.01408 D10 3.06827 0.00074 -0.00598 0.02914 0.02415 3.09243 D11 3.14072 -0.00028 -0.00137 -0.00994 -0.01164 3.12908 D12 -0.06473 0.00048 -0.00591 0.02211 0.01713 -0.04760 D13 0.03375 -0.00027 0.00299 -0.00775 -0.00486 0.02890 D14 -3.13889 0.00070 0.00353 0.02438 0.02798 -3.11091 D15 -3.03524 -0.00154 0.00824 -0.04542 -0.03819 -3.07342 D16 0.07530 -0.00057 0.00878 -0.01329 -0.00535 0.06995 D17 -3.10623 -0.00066 0.00245 -0.02468 -0.02226 -3.12849 D18 -0.91982 -0.00269 0.00359 -0.04058 -0.03643 -0.95626 D19 0.98783 0.00121 -0.00091 -0.01100 -0.01128 0.97655 D20 -0.03407 0.00037 -0.00271 0.01084 0.00924 -0.02484 D21 2.15234 -0.00166 -0.00157 -0.00506 -0.00493 2.14740 D22 -2.22320 0.00224 -0.00607 0.02452 0.02022 -2.20298 D23 -0.03471 0.00043 -0.00239 0.01322 0.01119 -0.02353 D24 3.12563 0.00006 -0.00130 0.00168 0.00067 3.12630 D25 3.13438 -0.00029 -0.00286 -0.01455 -0.01793 3.11645 D26 0.01153 -0.00065 -0.00177 -0.02608 -0.02844 -0.01691 D27 -0.04742 -0.00071 -0.00812 -0.00449 -0.01378 -0.06120 D28 1.97788 0.00085 0.02062 0.00003 0.01960 1.99747 D29 -2.13889 -0.00068 0.05527 -0.00097 0.05323 -2.08566 D30 3.06417 0.00020 -0.00737 0.02631 0.01794 3.08211 D31 -1.19371 0.00176 0.02137 0.03084 0.05131 -1.14240 D32 0.97270 0.00023 0.05601 0.02983 0.08495 1.05765 D33 0.00995 -0.00021 0.00008 -0.00741 -0.00765 0.00231 D34 -3.12844 -0.00030 0.00040 -0.00974 -0.00946 -3.13790 D35 3.13284 0.00015 -0.00093 0.00404 0.00287 3.13570 D36 -0.00555 0.00006 -0.00060 0.00171 0.00105 -0.00450 D37 -3.00163 0.00234 0.01843 0.02154 0.04683 -2.95480 D38 0.04816 -0.00210 0.00174 -0.02932 -0.02823 0.01992 D39 -0.02051 0.00217 0.00229 0.03007 0.03436 0.01385 D40 -2.14581 0.00076 0.05435 0.00983 0.05986 -2.08596 D41 2.20092 -0.00228 0.02383 -0.01237 0.01344 2.21436 D42 -0.01780 0.00046 -0.00162 0.00488 0.00293 -0.01488 D43 -2.15150 -0.00192 -0.00722 -0.01102 -0.01972 -2.17122 D44 2.14494 0.00171 0.00586 0.01493 0.01802 2.16296 D45 3.07601 -0.00047 -0.00829 -0.01682 -0.01839 3.05762 D46 0.94232 -0.00286 -0.01389 -0.03272 -0.04104 0.90128 D47 -1.04443 0.00078 -0.00081 -0.00678 -0.00330 -1.04773 Item Value Threshold Converged? Maximum Force 0.035360 0.000450 NO RMS Force 0.006007 0.000300 NO Maximum Displacement 0.161883 0.001800 NO RMS Displacement 0.036650 0.001200 NO Predicted change in Energy=-6.882157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.225952 0.082426 -0.057161 2 6 0 -4.835583 0.124570 -0.069140 3 6 0 -4.138970 1.351204 -0.036615 4 6 0 -4.868150 2.542091 -0.008785 5 6 0 -6.277881 2.489277 0.021685 6 6 0 -6.955444 1.275201 -0.003414 7 1 0 -6.740789 -0.873737 -0.086595 8 1 0 -4.280594 -0.810770 -0.102869 9 1 0 -6.850492 3.415801 0.057948 10 1 0 -8.041419 1.254910 0.017271 11 8 0 -2.816394 3.862046 0.037819 12 16 0 -1.680610 2.777889 0.077117 13 8 0 -0.346601 2.290084 0.229958 14 6 0 -4.273754 3.909402 -0.010482 15 1 0 -4.536501 4.440408 -0.943693 16 1 0 -4.486791 4.565217 0.845946 17 6 0 -2.644984 1.232020 0.012053 18 1 0 -2.380810 0.586744 0.885482 19 1 0 -2.299051 0.621420 -0.855029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391060 0.000000 3 C 2.442481 1.411014 0.000000 4 C 2.809967 2.418493 1.396670 0.000000 5 C 2.408702 2.771338 2.423541 1.411049 0.000000 6 C 1.399199 2.412899 2.817695 2.441687 1.390577 7 H 1.086357 2.150984 3.423788 3.896243 3.396450 8 H 2.141100 1.088123 2.167621 3.405253 3.859402 9 H 3.393330 3.861116 3.409377 2.167372 1.089791 10 H 2.162447 3.400370 3.904008 3.424492 2.152614 11 O 5.091133 4.249388 2.838851 2.440115 3.723795 12 S 5.286178 4.124966 2.844626 3.197404 4.606655 13 O 6.286729 4.992982 3.915944 4.534855 5.938277 14 C 4.296394 3.826754 2.561879 1.490923 2.456485 15 H 4.757330 4.413701 3.244072 2.141880 2.787699 16 H 4.892412 4.547349 3.351085 2.229134 2.863029 17 C 3.761608 2.455965 1.499523 2.580540 3.844312 18 H 3.990993 2.674101 2.127390 3.287849 4.421871 19 H 4.043224 2.701569 2.141889 3.317435 4.482032 6 7 8 9 10 6 C 0.000000 7 H 2.161233 0.000000 8 H 3.393521 2.461054 0.000000 9 H 2.144050 4.293375 4.949156 0.000000 10 H 1.086361 2.496711 4.292467 2.467673 0.000000 11 O 4.881107 6.151748 4.898866 4.058755 5.839389 12 S 5.485292 6.242322 4.435176 5.209124 6.540866 13 O 6.690385 7.141121 5.020196 6.602834 7.767048 14 C 3.759060 5.382423 4.721081 2.624482 4.608948 15 H 4.093158 5.816669 5.324223 2.721701 4.832731 16 H 4.199984 5.960902 5.462966 2.743935 4.927495 17 C 4.310704 4.606470 2.619432 4.738914 5.396486 18 H 4.710773 4.699718 2.557159 5.354104 5.765650 19 H 4.778564 4.749213 2.558012 5.418276 5.842688 11 12 13 14 15 11 O 0.000000 12 S 1.570651 0.000000 13 O 2.933915 1.428598 0.000000 14 C 1.458929 2.830616 4.254706 0.000000 15 H 2.063162 3.458632 4.853515 1.105390 0.000000 16 H 1.984375 3.414717 4.764120 1.099521 1.794674 17 C 2.635732 1.823173 2.539595 3.133971 3.845132 18 H 3.411139 2.438206 2.732963 3.927600 4.779499 19 H 3.400953 2.429347 2.788135 3.927281 4.427044 16 17 18 19 16 H 0.000000 17 C 3.898439 0.000000 18 H 4.501662 1.117608 0.000000 19 H 4.820068 1.115497 1.742775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954118 -1.144782 -0.002047 2 6 0 1.622463 -1.543917 0.047280 3 6 0 0.573637 -0.600030 0.045609 4 6 0 0.888518 0.760226 0.010400 5 6 0 2.241380 1.155373 -0.058033 6 6 0 3.267963 0.217394 -0.063152 7 1 0 3.745073 -1.889446 0.004082 8 1 0 1.392294 -2.606700 0.086330 9 1 0 2.490973 2.215360 -0.100172 10 1 0 4.303770 0.541139 -0.112878 11 8 0 -1.475448 1.364692 0.031588 12 16 0 -2.211565 -0.022635 0.011570 13 8 0 -3.327158 -0.906604 -0.110682 14 6 0 -0.106797 1.869832 0.041637 15 1 0 0.001270 2.455563 0.972833 16 1 0 -0.136062 2.560352 -0.813508 17 6 0 -0.807089 -1.184890 0.035445 18 1 0 -0.878741 -1.879562 -0.837105 19 1 0 -0.917838 -1.874493 0.905224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3729596 0.6649353 0.5232398 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 338.0401293684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000395 -0.000228 -0.001181 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412660158466E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-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 0.001285325 -0.000980289 -0.000141635 2 6 -0.003158523 -0.002367486 -0.000665967 3 6 0.011350771 -0.003061513 0.001833142 4 6 -0.008687146 0.003039999 0.005541766 5 6 -0.001018812 0.000325041 -0.001215982 6 6 -0.000490975 0.001387177 -0.000058750 7 1 -0.000939777 -0.000982984 0.000077277 8 1 0.000908352 -0.000465314 0.000050802 9 1 0.000441093 0.000461579 0.000184361 10 1 -0.000924308 -0.000352911 0.000061107 11 8 -0.011311834 0.003031333 -0.004568395 12 16 0.004815485 0.017058088 -0.003204979 13 8 0.003037979 -0.005458640 0.002435614 14 6 0.023992239 -0.002366958 -0.001446152 15 1 0.002775839 0.001546817 -0.000951247 16 1 -0.008103588 -0.003085294 0.003272679 17 6 -0.017428438 -0.015977549 -0.001013489 18 1 0.002314956 0.004255319 -0.001685595 19 1 0.001141360 0.003993585 0.001495442 ------------------------------------------------------------------- Cartesian Forces: Max 0.023992239 RMS 0.006067250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012709501 RMS 0.002934389 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 5 6 DE= -8.35D-03 DEPred=-6.88D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.4000D+00 9.1462D-01 Trust test= 1.21D+00 RLast= 3.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01803 0.01820 0.01831 0.02011 0.02020 Eigenvalues --- 0.02120 0.02152 0.02201 0.02285 0.02402 Eigenvalues --- 0.04169 0.05216 0.05723 0.06755 0.07643 Eigenvalues --- 0.08323 0.09416 0.12350 0.12520 0.12869 Eigenvalues --- 0.16000 0.16002 0.16008 0.16035 0.17254 Eigenvalues --- 0.22001 0.22610 0.23622 0.24269 0.24611 Eigenvalues --- 0.24881 0.33653 0.33662 0.33684 0.33711 Eigenvalues --- 0.36497 0.37230 0.37270 0.38086 0.39400 Eigenvalues --- 0.40145 0.40589 0.42135 0.43337 0.44804 Eigenvalues --- 0.47533 0.48447 0.51886 0.66751 0.88771 Eigenvalues --- 1.11509 RFO step: Lambda=-3.55634745D-03 EMin= 1.80322243D-02 Quartic linear search produced a step of 0.35569. Iteration 1 RMS(Cart)= 0.02714288 RMS(Int)= 0.00160710 Iteration 2 RMS(Cart)= 0.00107418 RMS(Int)= 0.00108130 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00108128 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00108128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62872 0.00093 -0.00525 0.00543 0.00018 2.62890 R2 2.64410 0.00270 -0.00116 0.00834 0.00718 2.65128 R3 2.05292 0.00131 0.00029 0.00457 0.00486 2.05778 R4 2.66643 0.00369 -0.00296 0.01260 0.00964 2.67607 R5 2.05625 0.00086 -0.00128 0.00349 0.00220 2.05846 R6 2.63932 0.00342 -0.00152 0.00931 0.00793 2.64726 R7 2.83369 -0.00664 -0.01549 -0.01165 -0.02715 2.80654 R8 2.66650 0.00071 -0.00114 0.00122 0.00009 2.66658 R9 2.81744 0.00344 -0.00549 0.01206 0.00678 2.82422 R10 2.62781 0.00124 -0.00437 0.00539 0.00102 2.62883 R11 2.05941 0.00017 -0.00124 0.00071 -0.00054 2.05887 R12 2.05293 0.00093 -0.00064 0.00346 0.00282 2.05575 R13 2.96810 -0.00070 0.00504 0.00087 0.00578 2.97388 R14 2.75698 -0.01132 -0.02982 -0.01857 -0.04838 2.70859 R15 2.69966 0.00496 -0.00230 0.00732 0.00502 2.70468 R16 3.44530 0.01271 0.02421 0.01474 0.03878 3.48408 R17 2.08888 0.00089 -0.00468 0.00572 0.00104 2.08992 R18 2.07779 0.00228 -0.00666 0.01209 0.00543 2.08323 R19 2.11197 -0.00323 -0.01120 -0.00524 -0.01643 2.09554 R20 2.10798 -0.00299 -0.01110 -0.00452 -0.01563 2.09236 A1 2.08933 0.00023 0.00288 -0.00020 0.00268 2.09202 A2 2.09452 0.00026 -0.00269 0.00345 0.00075 2.09527 A3 2.09933 -0.00049 -0.00017 -0.00325 -0.00343 2.09590 A4 2.11717 -0.00043 -0.00163 -0.00088 -0.00250 2.11467 A5 2.07603 0.00078 0.00105 0.00449 0.00553 2.08156 A6 2.08998 -0.00035 0.00060 -0.00361 -0.00303 2.08696 A7 2.07596 -0.00059 -0.00154 -0.00249 -0.00407 2.07189 A8 2.00813 0.00383 0.00590 0.01435 0.02014 2.02827 A9 2.19849 -0.00321 -0.00385 -0.01141 -0.01552 2.18297 A10 2.08302 0.00055 0.00392 0.00289 0.00675 2.08977 A11 2.18194 -0.00234 -0.00912 -0.00988 -0.01907 2.16287 A12 2.01823 0.00179 0.00534 0.00699 0.01224 2.03047 A13 2.11658 -0.00025 -0.00408 -0.00063 -0.00471 2.11186 A14 2.08729 -0.00051 0.00284 -0.00509 -0.00228 2.08502 A15 2.07928 0.00076 0.00129 0.00576 0.00702 2.08631 A16 2.08395 0.00050 0.00055 0.00153 0.00207 2.08602 A17 2.10132 -0.00059 0.00070 -0.00371 -0.00301 2.09831 A18 2.09791 0.00009 -0.00124 0.00218 0.00094 2.09885 A19 2.41221 -0.00346 -0.00644 -0.01330 -0.02029 2.39192 A20 2.72290 0.00532 0.03689 0.02081 0.05557 2.77847 A21 1.77407 -0.00069 -0.00904 -0.00231 -0.01135 1.76272 A22 1.78056 -0.00485 -0.02910 -0.02205 -0.04994 1.73062 A23 1.94813 0.00756 0.02098 0.02312 0.04465 1.99278 A24 1.92490 0.00201 -0.02184 0.01505 -0.00684 1.91806 A25 2.05881 -0.01013 -0.00014 -0.06951 -0.07018 1.98862 A26 1.85562 -0.00510 0.00955 -0.02907 -0.01876 1.83685 A27 1.75903 0.00404 -0.03043 0.06194 0.03240 1.79142 A28 1.90181 0.00198 0.02276 0.00338 0.02551 1.92733 A29 2.04966 0.00221 0.00762 0.01502 0.02239 2.07204 A30 1.88258 0.00245 0.01053 0.01868 0.03080 1.91338 A31 1.90419 0.00104 0.00671 0.01071 0.01645 1.92063 A32 1.91414 -0.00368 -0.01446 -0.02917 -0.04471 1.86942 A33 1.90480 -0.00324 -0.01140 -0.02621 -0.03720 1.86760 A34 1.79070 0.00115 0.00087 0.01109 0.01017 1.80087 D1 -0.00710 0.00025 0.00298 0.00255 0.00574 -0.00136 D2 3.13293 0.00048 0.00546 0.00207 0.00770 3.14064 D3 3.13754 0.00002 0.00004 0.00286 0.00302 3.14056 D4 -0.00560 0.00025 0.00252 0.00239 0.00498 -0.00063 D5 0.01294 -0.00022 -0.00078 -0.00302 -0.00374 0.00920 D6 -3.13004 -0.00015 -0.00014 -0.00189 -0.00213 -3.13216 D7 -3.13171 0.00001 0.00215 -0.00332 -0.00101 -3.13272 D8 0.00849 0.00008 0.00279 -0.00220 0.00061 0.00910 D9 -0.01408 0.00019 -0.00164 0.00344 0.00143 -0.01265 D10 3.09243 0.00115 0.00859 0.01649 0.02559 3.11801 D11 3.12908 -0.00005 -0.00414 0.00391 -0.00054 3.12854 D12 -0.04760 0.00091 0.00609 0.01696 0.02361 -0.02399 D13 0.02890 -0.00060 -0.00173 -0.00864 -0.01021 0.01869 D14 -3.11091 -0.00006 0.00995 -0.00766 0.00255 -3.10836 D15 -3.07342 -0.00183 -0.01358 -0.02385 -0.03750 -3.11092 D16 0.06995 -0.00130 -0.00190 -0.02287 -0.02474 0.04521 D17 -3.12849 -0.00087 -0.00792 -0.00738 -0.01492 3.13977 D18 -0.95626 -0.00211 -0.01296 -0.01969 -0.03209 -0.98835 D19 0.97655 0.00093 -0.00401 0.00747 0.00420 0.98075 D20 -0.02484 0.00024 0.00329 0.00700 0.01131 -0.01353 D21 2.14740 -0.00100 -0.00176 -0.00531 -0.00587 2.14153 D22 -2.20298 0.00204 0.00719 0.02185 0.03042 -2.17256 D23 -0.02353 0.00062 0.00398 0.00827 0.01234 -0.01119 D24 3.12630 0.00023 0.00024 0.00264 0.00304 3.12934 D25 3.11645 0.00013 -0.00638 0.00736 0.00049 3.11694 D26 -0.01691 -0.00026 -0.01012 0.00174 -0.00881 -0.02572 D27 -0.06120 0.00024 -0.00490 0.01432 0.00840 -0.05280 D28 1.99747 -0.00007 0.00697 0.00234 0.00868 2.00616 D29 -2.08566 -0.00397 0.01893 -0.03759 -0.01794 -2.10361 D30 3.08211 0.00076 0.00638 0.01527 0.02077 3.10288 D31 -1.14240 0.00045 0.01825 0.00329 0.02105 -1.12134 D32 1.05765 -0.00345 0.03022 -0.03664 -0.00557 1.05208 D33 0.00231 -0.00020 -0.00272 -0.00238 -0.00529 -0.00298 D34 -3.13790 -0.00028 -0.00337 -0.00350 -0.00690 3.13839 D35 3.13570 0.00018 0.00102 0.00317 0.00398 3.13968 D36 -0.00450 0.00011 0.00037 0.00205 0.00237 -0.00214 D37 -2.95480 0.00208 0.01666 0.03614 0.05744 -2.89735 D38 0.01992 -0.00226 -0.01004 -0.02067 -0.03006 -0.01014 D39 0.01385 0.00176 0.01222 0.01030 0.02331 0.03716 D40 -2.08596 -0.00178 0.02129 -0.00290 0.01829 -2.06767 D41 2.21436 -0.00386 0.00478 -0.02178 -0.01619 2.19817 D42 -0.01488 0.00103 0.00104 0.01037 0.01061 -0.00426 D43 -2.17122 -0.00087 -0.00702 -0.00170 -0.00967 -2.18089 D44 2.16296 0.00136 0.00641 0.01394 0.01772 2.18068 D45 3.05762 0.00014 -0.00654 -0.00942 -0.01095 3.04667 D46 0.90128 -0.00175 -0.01460 -0.02148 -0.03123 0.87004 D47 -1.04773 0.00048 -0.00117 -0.00584 -0.00384 -1.05157 Item Value Threshold Converged? Maximum Force 0.012710 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.104700 0.001800 NO RMS Displacement 0.027588 0.001200 NO Predicted change in Energy=-2.560805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.233361 0.079837 -0.052765 2 6 0 -4.842604 0.113028 -0.052701 3 6 0 -4.138941 1.341440 -0.017336 4 6 0 -4.870708 2.535827 0.002423 5 6 0 -6.281117 2.492464 0.009766 6 6 0 -6.960785 1.278953 -0.015667 7 1 0 -6.756013 -0.875041 -0.081245 8 1 0 -4.287601 -0.823847 -0.080769 9 1 0 -6.845753 3.423853 0.036764 10 1 0 -8.048430 1.259594 -0.006650 11 8 0 -2.816502 3.885412 0.041877 12 16 0 -1.671698 2.805672 0.054149 13 8 0 -0.363994 2.243878 0.205101 14 6 0 -4.249145 3.894950 -0.001286 15 1 0 -4.508357 4.424816 -0.936784 16 1 0 -4.512816 4.509812 0.874899 17 6 0 -2.656991 1.247951 0.010401 18 1 0 -2.338533 0.635993 0.878604 19 1 0 -2.297421 0.661614 -0.857282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391153 0.000000 3 C 2.445300 1.416117 0.000000 4 C 2.809227 2.423589 1.400869 0.000000 5 C 2.413910 2.781176 2.431976 1.411095 0.000000 6 C 1.402997 2.418148 2.822536 2.438951 1.391116 7 H 1.088930 2.153654 3.430151 3.898127 3.402043 8 H 2.145556 1.089289 2.171310 3.410915 3.870429 9 H 3.400806 3.870681 3.415582 2.165773 1.089508 10 H 2.165278 3.405005 3.910360 3.424438 2.154909 11 O 5.115299 4.283097 2.867778 2.458190 3.734287 12 S 5.315108 4.161297 2.869909 3.210788 4.620262 13 O 6.260913 4.966380 3.887686 4.520706 5.925563 14 C 4.300563 3.828546 2.555937 1.494513 2.469008 15 H 4.757728 4.414164 3.238682 2.140488 2.787942 16 H 4.842056 4.505653 3.312770 2.187674 2.818694 17 C 3.762832 2.463522 1.485156 2.561100 3.831854 18 H 4.043073 2.722351 2.131158 3.284657 4.443573 19 H 4.059228 2.725115 2.135151 3.297510 4.469186 6 7 8 9 10 6 C 0.000000 7 H 2.164699 0.000000 8 H 3.401752 2.468943 0.000000 9 H 2.148622 4.301449 4.959930 0.000000 10 H 1.087855 2.496512 4.300007 2.476355 0.000000 11 O 4.896124 6.180357 4.935209 4.055605 5.854089 12 S 5.505469 6.278235 4.475998 5.210883 6.561766 13 O 6.670643 7.118114 4.988722 6.590439 7.750111 14 C 3.767843 5.389210 4.719622 2.639271 4.623818 15 H 4.093815 5.819999 5.322589 2.722709 4.838998 16 H 4.150194 5.911242 5.423277 2.706357 4.882787 17 C 4.303985 4.617085 2.638095 4.720273 5.391479 18 H 4.751666 4.766409 2.617325 5.366180 5.811668 19 H 4.778743 4.779391 2.601995 5.395981 5.844251 11 12 13 14 15 11 O 0.000000 12 S 1.573711 0.000000 13 O 2.955685 1.431254 0.000000 14 C 1.433325 2.798720 4.226468 0.000000 15 H 2.027586 3.413240 4.820388 1.105941 0.000000 16 H 1.990297 3.413162 4.774496 1.102396 1.813680 17 C 2.642468 1.843695 2.507511 3.088963 3.796997 18 H 3.389291 2.414933 2.633952 3.878846 4.728525 19 H 3.386858 2.412306 2.714840 3.872520 4.365347 16 17 18 19 16 H 0.000000 17 C 3.851127 0.000000 18 H 4.442296 1.108911 0.000000 19 H 4.766241 1.107229 1.736562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.964718 -1.138873 0.000280 2 6 0 1.636139 -1.550100 0.033083 3 6 0 0.577525 -0.609539 0.024830 4 6 0 0.890478 0.755667 -0.001743 5 6 0 2.240734 1.163512 -0.042499 6 6 0 3.271619 0.229446 -0.043484 7 1 0 3.764580 -1.877740 0.008255 8 1 0 1.408972 -2.614928 0.066047 9 1 0 2.478802 2.226205 -0.074666 10 1 0 4.308313 0.557309 -0.078145 11 8 0 -1.486701 1.381210 0.018602 12 16 0 -2.228368 -0.006762 0.023820 13 8 0 -3.292684 -0.955480 -0.101306 14 6 0 -0.130946 1.846244 0.028272 15 1 0 -0.030543 2.430372 0.961985 16 1 0 -0.098579 2.513700 -0.848502 17 6 0 -0.797861 -1.169864 0.031010 18 1 0 -0.926610 -1.850721 -0.834751 19 1 0 -0.930399 -1.840798 0.901778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3677846 0.6640902 0.5223501 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 338.0814383596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000439 0.000168 -0.001705 Ang= 0.20 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) = -0.443875508197E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-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 0.000334928 0.000851723 -0.000082462 2 6 -0.000911850 0.001242294 -0.000024166 3 6 -0.000573804 -0.001790763 0.000350159 4 6 -0.003268627 -0.002161192 0.002091626 5 6 0.000739846 -0.000766248 0.000014048 6 6 0.000880939 -0.000334845 0.000040837 7 1 -0.000182361 0.000264730 0.000086986 8 1 0.000380379 0.000333940 0.000179835 9 1 0.000064177 0.000108092 -0.000093742 10 1 0.000029032 -0.000260899 -0.000092931 11 8 -0.000098128 0.001205313 -0.002507143 12 16 0.003231671 0.009230280 -0.003631778 13 8 0.003600040 -0.001846050 0.002821015 14 6 0.006701068 -0.001659935 0.000556121 15 1 0.000526317 0.002900004 -0.000699135 16 1 -0.005236588 0.000285388 0.001627707 17 6 -0.007867785 -0.007994616 -0.000289924 18 1 0.000792215 0.000126722 0.001286801 19 1 0.000858527 0.000266062 -0.001633852 ------------------------------------------------------------------- Cartesian Forces: Max 0.009230280 RMS 0.002612435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009750397 RMS 0.001461359 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= -3.12D-03 DEPred=-2.56D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.4000D+00 6.1287D-01 Trust test= 1.22D+00 RLast= 2.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01824 0.01840 0.02013 0.02023 Eigenvalues --- 0.02122 0.02153 0.02200 0.02285 0.02400 Eigenvalues --- 0.04185 0.04800 0.05669 0.06610 0.07892 Eigenvalues --- 0.08031 0.10035 0.11219 0.12472 0.12648 Eigenvalues --- 0.15930 0.16000 0.16008 0.16027 0.16676 Eigenvalues --- 0.22001 0.22610 0.23350 0.24279 0.24637 Eigenvalues --- 0.24918 0.33654 0.33684 0.33690 0.33721 Eigenvalues --- 0.36758 0.37231 0.37271 0.38657 0.39543 Eigenvalues --- 0.40236 0.40551 0.42210 0.44323 0.45047 Eigenvalues --- 0.47549 0.48459 0.51821 0.67393 0.88818 Eigenvalues --- 1.11152 RFO step: Lambda=-6.24610578D-04 EMin= 1.80544312D-02 Quartic linear search produced a step of 0.35099. Iteration 1 RMS(Cart)= 0.01375476 RMS(Int)= 0.00052578 Iteration 2 RMS(Cart)= 0.00031092 RMS(Int)= 0.00042590 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00042590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 -0.00086 0.00006 -0.00332 -0.00325 2.62564 R2 2.65128 -0.00134 0.00252 -0.00583 -0.00331 2.64797 R3 2.05778 -0.00015 0.00171 -0.00171 0.00000 2.05778 R4 2.67607 -0.00152 0.00338 -0.00778 -0.00439 2.67168 R5 2.05846 -0.00010 0.00077 -0.00127 -0.00050 2.05796 R6 2.64726 -0.00027 0.00278 -0.00476 -0.00195 2.64531 R7 2.80654 -0.00034 -0.00953 0.00170 -0.00784 2.79870 R8 2.66658 -0.00100 0.00003 -0.00393 -0.00390 2.66268 R9 2.82422 0.00327 0.00238 0.00460 0.00703 2.83125 R10 2.62883 -0.00057 0.00036 -0.00262 -0.00226 2.62657 R11 2.05887 0.00006 -0.00019 -0.00002 -0.00021 2.05867 R12 2.05575 -0.00003 0.00099 -0.00101 -0.00002 2.05573 R13 2.97388 0.00096 0.00203 0.00240 0.00441 2.97829 R14 2.70859 0.00073 -0.01698 0.00438 -0.01261 2.69599 R15 2.70468 0.00431 0.00176 0.00414 0.00590 2.71058 R16 3.48408 0.00975 0.01361 0.01053 0.02410 3.50818 R17 2.08992 0.00186 0.00037 0.00430 0.00466 2.09459 R18 2.08323 0.00271 0.00191 0.00577 0.00767 2.09090 R19 2.09554 0.00117 -0.00577 0.00463 -0.00113 2.09441 R20 2.09236 0.00142 -0.00548 0.00532 -0.00016 2.09220 A1 2.09202 -0.00002 0.00094 0.00001 0.00095 2.09297 A2 2.09527 0.00031 0.00026 0.00134 0.00160 2.09687 A3 2.09590 -0.00028 -0.00120 -0.00135 -0.00255 2.09335 A4 2.11467 0.00019 -0.00088 0.00069 -0.00020 2.11446 A5 2.08156 0.00042 0.00194 0.00247 0.00442 2.08598 A6 2.08696 -0.00061 -0.00106 -0.00316 -0.00422 2.08274 A7 2.07189 0.00004 -0.00143 0.00028 -0.00116 2.07072 A8 2.02827 0.00056 0.00707 0.00016 0.00724 2.03551 A9 2.18297 -0.00060 -0.00545 -0.00048 -0.00604 2.17693 A10 2.08977 -0.00028 0.00237 0.00004 0.00240 2.09216 A11 2.16287 0.00033 -0.00669 -0.00016 -0.00688 2.15598 A12 2.03047 -0.00005 0.00429 0.00017 0.00448 2.03495 A13 2.11186 0.00006 -0.00165 -0.00047 -0.00214 2.10972 A14 2.08502 -0.00014 -0.00080 0.00081 0.00001 2.08503 A15 2.08631 0.00008 0.00246 -0.00034 0.00213 2.08844 A16 2.08602 0.00002 0.00073 -0.00046 0.00027 2.08629 A17 2.09831 -0.00028 -0.00106 -0.00101 -0.00207 2.09624 A18 2.09885 0.00026 0.00033 0.00147 0.00180 2.10065 A19 2.39192 -0.00104 -0.00712 -0.00271 -0.01002 2.38189 A20 2.77847 0.00001 0.01951 -0.00402 0.01436 2.79283 A21 1.76272 -0.00082 -0.00399 -0.00191 -0.00590 1.75682 A22 1.73062 0.00057 -0.01753 0.00278 -0.01435 1.71627 A23 1.99278 0.00177 0.01567 0.00346 0.01928 2.01206 A24 1.91806 0.00203 -0.00240 0.01081 0.00833 1.92639 A25 1.98862 -0.00427 -0.02463 -0.01803 -0.04317 1.94546 A26 1.83685 -0.00193 -0.00659 -0.00431 -0.01096 1.82589 A27 1.79142 0.00325 0.01137 0.02297 0.03504 1.82646 A28 1.92733 -0.00073 0.00896 -0.01433 -0.00588 1.92145 A29 2.07204 0.00037 0.00786 0.00209 0.00987 2.08191 A30 1.91338 0.00043 0.01081 -0.00139 0.00995 1.92333 A31 1.92063 0.00036 0.00577 0.00171 0.00717 1.92780 A32 1.86942 -0.00074 -0.01569 -0.00252 -0.01864 1.85078 A33 1.86760 -0.00094 -0.01306 -0.00447 -0.01733 1.85027 A34 1.80087 0.00052 0.00357 0.00497 0.00783 1.80870 D1 -0.00136 0.00006 0.00202 -0.00144 0.00063 -0.00074 D2 3.14064 0.00013 0.00270 -0.00249 0.00021 3.14084 D3 3.14056 -0.00002 0.00106 -0.00071 0.00039 3.14095 D4 -0.00063 0.00006 0.00175 -0.00177 -0.00003 -0.00066 D5 0.00920 -0.00013 -0.00131 -0.00304 -0.00430 0.00490 D6 -3.13216 -0.00011 -0.00075 -0.00303 -0.00379 -3.13595 D7 -3.13272 -0.00006 -0.00035 -0.00376 -0.00407 -3.13679 D8 0.00910 -0.00004 0.00021 -0.00375 -0.00355 0.00555 D9 -0.01265 0.00017 0.00050 0.00566 0.00600 -0.00665 D10 3.11801 0.00046 0.00898 0.00121 0.01024 3.12826 D11 3.12854 0.00010 -0.00019 0.00673 0.00642 3.13496 D12 -0.02399 0.00039 0.00829 0.00227 0.01066 -0.01332 D13 0.01869 -0.00031 -0.00358 -0.00542 -0.00886 0.00983 D14 -3.10836 -0.00022 0.00090 -0.00990 -0.00879 -3.11715 D15 -3.11092 -0.00065 -0.01316 -0.00054 -0.01357 -3.12449 D16 0.04521 -0.00055 -0.00868 -0.00502 -0.01350 0.03171 D17 3.13977 -0.00027 -0.00524 0.00417 -0.00078 3.13900 D18 -0.98835 -0.00063 -0.01126 0.00108 -0.00994 -0.99829 D19 0.98075 0.00042 0.00147 0.00718 0.00900 0.98974 D20 -0.01353 0.00005 0.00397 -0.00059 0.00380 -0.00973 D21 2.14153 -0.00031 -0.00206 -0.00368 -0.00536 2.13617 D22 -2.17256 0.00074 0.01068 0.00242 0.01357 -2.15899 D23 -0.01119 0.00024 0.00433 0.00106 0.00534 -0.00585 D24 3.12934 0.00017 0.00107 0.00491 0.00599 3.13533 D25 3.11694 0.00016 0.00017 0.00520 0.00519 3.12213 D26 -0.02572 0.00009 -0.00309 0.00906 0.00584 -0.01988 D27 -0.05280 0.00024 0.00295 0.00700 0.00958 -0.04322 D28 2.00616 0.00034 0.00305 0.01132 0.01423 2.02039 D29 -2.10361 -0.00220 -0.00630 -0.01255 -0.01821 -2.12182 D30 3.10288 0.00033 0.00729 0.00266 0.00966 3.11254 D31 -1.12134 0.00044 0.00739 0.00698 0.01431 -1.10704 D32 1.05208 -0.00211 -0.00196 -0.01689 -0.01814 1.03394 D33 -0.00298 -0.00001 -0.00186 0.00324 0.00135 -0.00163 D34 3.13839 -0.00003 -0.00242 0.00323 0.00083 3.13921 D35 3.13968 0.00006 0.00140 -0.00062 0.00069 3.14037 D36 -0.00214 0.00003 0.00083 -0.00063 0.00017 -0.00197 D37 -2.89735 0.00179 0.02016 0.03352 0.05528 -2.84208 D38 -0.01014 -0.00092 -0.01055 -0.00040 -0.01048 -0.02061 D39 0.03716 0.00060 0.00818 -0.00426 0.00401 0.04118 D40 -2.06767 -0.00163 0.00642 -0.01675 -0.01006 -2.07773 D41 2.19817 -0.00142 -0.00568 -0.00871 -0.01364 2.18452 D42 -0.00426 0.00052 0.00373 0.00292 0.00623 0.00196 D43 -2.18089 0.00032 -0.00339 0.00546 0.00169 -2.17920 D44 2.18068 0.00047 0.00622 0.00290 0.00811 2.18879 D45 3.04667 -0.00043 -0.00384 -0.00994 -0.01202 3.03465 D46 0.87004 -0.00064 -0.01096 -0.00740 -0.01655 0.85349 D47 -1.05157 -0.00049 -0.00135 -0.00996 -0.01014 -1.06171 Item Value Threshold Converged? Maximum Force 0.009750 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.061605 0.001800 NO RMS Displacement 0.013882 0.001200 NO Predicted change in Energy=-5.647585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.235747 0.081434 -0.047467 2 6 0 -4.846642 0.111228 -0.043594 3 6 0 -4.141503 1.336268 -0.014206 4 6 0 -4.871587 2.530514 0.003005 5 6 0 -6.280094 2.492050 0.002913 6 6 0 -6.960592 1.280349 -0.021071 7 1 0 -6.762165 -0.871509 -0.070883 8 1 0 -4.289835 -0.824478 -0.063504 9 1 0 -6.841622 3.425378 0.022302 10 1 0 -8.048251 1.260464 -0.018712 11 8 0 -2.811551 3.894538 0.041401 12 16 0 -1.663482 2.814795 0.039613 13 8 0 -0.364667 2.227898 0.201057 14 6 0 -4.237696 3.888044 0.003855 15 1 0 -4.495523 4.434900 -0.925146 16 1 0 -4.543593 4.477212 0.889042 17 6 0 -2.663086 1.250830 0.004921 18 1 0 -2.325581 0.652277 0.874506 19 1 0 -2.297554 0.674012 -0.866535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389431 0.000000 3 C 2.441633 1.413792 0.000000 4 C 2.803832 2.419863 1.399836 0.000000 5 C 2.411550 2.779435 2.430986 1.409032 0.000000 6 C 1.401247 2.415810 2.819652 2.434633 1.389919 7 H 1.088928 2.153078 3.427150 3.892750 3.398730 8 H 2.146511 1.089025 2.166393 3.405705 3.868449 9 H 3.399105 3.868834 3.414140 2.163837 1.089399 10 H 2.162431 3.401715 3.907486 3.421212 2.154914 11 O 5.125699 4.296773 2.883854 2.470989 3.741557 12 S 5.327706 4.177164 2.886092 3.220884 4.628025 13 O 6.256090 4.962685 3.886622 4.521407 5.924636 14 C 4.299433 3.825887 2.553653 1.498235 2.473902 15 H 4.769839 4.426574 3.249101 2.151645 2.796543 16 H 4.802426 4.474758 3.292880 2.163856 2.782360 17 C 3.759540 2.463527 1.481008 2.552463 3.824052 18 H 4.057745 2.737040 2.134298 3.281681 4.447764 19 H 4.065881 2.737117 2.136632 3.290645 4.463387 6 7 8 9 10 6 C 0.000000 7 H 2.161561 0.000000 8 H 3.400741 2.472788 0.000000 9 H 2.148764 4.298632 4.957848 0.000000 10 H 1.087843 2.490391 4.298218 2.478808 0.000000 11 O 4.904329 6.191540 4.946256 4.057333 5.862166 12 S 5.515214 6.292663 4.489173 5.214042 6.571501 13 O 6.667340 7.113948 4.979351 6.589146 7.747367 14 C 3.770260 5.388124 4.713292 2.644774 4.628717 15 H 4.104279 5.833130 5.333460 2.724145 4.849798 16 H 4.109760 5.869611 5.392555 2.671802 4.842945 17 C 4.297687 4.616548 2.637783 4.710533 5.385226 18 H 4.762338 4.785286 2.630392 5.367584 5.823803 19 H 4.777697 4.791080 2.619068 5.385963 5.842367 11 12 13 14 15 11 O 0.000000 12 S 1.576042 0.000000 13 O 2.964864 1.434375 0.000000 14 C 1.426655 2.789215 4.218451 0.000000 15 H 2.015432 3.402345 4.816966 1.108408 0.000000 16 H 2.014441 3.432229 4.795431 1.106457 1.815318 17 C 2.648125 1.856447 2.505167 3.071530 3.789611 18 H 3.382675 2.410790 2.604093 3.858032 4.717587 19 H 3.385312 2.409586 2.700068 3.853795 4.356465 16 17 18 19 16 H 0.000000 17 C 3.837644 0.000000 18 H 4.421529 1.108312 0.000000 19 H 4.753007 1.107144 1.741402 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968432 -1.134746 -0.001248 2 6 0 1.642575 -1.549340 0.025788 3 6 0 0.583293 -0.613015 0.020692 4 6 0 0.894079 0.751659 -0.004168 5 6 0 2.240996 1.164219 -0.035475 6 6 0 3.272553 0.232681 -0.035141 7 1 0 3.771505 -1.870146 0.003761 8 1 0 1.413644 -2.613724 0.051353 9 1 0 2.475170 2.227854 -0.060639 10 1 0 4.309466 0.560567 -0.061676 11 8 0 -1.493566 1.387786 0.012658 12 16 0 -2.237271 -0.001613 0.032149 13 8 0 -3.284684 -0.971988 -0.104718 14 6 0 -0.139255 1.836283 0.018632 15 1 0 -0.047673 2.437090 0.945569 16 1 0 -0.057715 2.491950 -0.868892 17 6 0 -0.790822 -1.165305 0.033634 18 1 0 -0.940048 -1.840495 -0.832509 19 1 0 -0.933124 -1.828283 0.908836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3686044 0.6627854 0.5215876 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 338.0527193547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000340 0.000128 -0.000588 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) = -0.450701549121E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.000908933 -0.000959585 -0.000099770 2 6 0.000825846 -0.000521606 0.000064440 3 6 -0.000608353 -0.000377977 0.000251117 4 6 0.000336599 0.000126500 0.000003199 5 6 0.000360384 0.000917663 0.000081177 6 6 -0.000979105 -0.000239237 0.000129798 7 1 -0.000072811 -0.000034646 0.000034984 8 1 0.000165597 -0.000204783 0.000081923 9 1 -0.000149852 0.000139039 -0.000059642 10 1 -0.000137340 -0.000027105 -0.000073049 11 8 0.001257976 0.000845555 -0.000590883 12 16 0.002722066 0.004476211 -0.004238345 13 8 0.001468886 0.000054435 0.003077565 14 6 -0.000875478 -0.001123091 0.001299820 15 1 -0.000063818 0.001740286 -0.000013413 16 1 -0.001125396 0.001124389 0.000383410 17 6 -0.002363402 -0.004947098 -0.000115712 18 1 0.000011082 -0.000691586 0.001115811 19 1 0.000136053 -0.000297363 -0.001332429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004947098 RMS 0.001378918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006401731 RMS 0.000925958 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.83D-04 DEPred=-5.65D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4516D-01 Trust test= 1.21D+00 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01764 0.01821 0.01837 0.02012 0.02021 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02398 Eigenvalues --- 0.03459 0.04378 0.05596 0.06516 0.07865 Eigenvalues --- 0.08007 0.10286 0.12132 0.12635 0.12832 Eigenvalues --- 0.15990 0.16000 0.16007 0.16045 0.17595 Eigenvalues --- 0.22000 0.22612 0.23227 0.24205 0.24621 Eigenvalues --- 0.24934 0.33656 0.33684 0.33688 0.33729 Eigenvalues --- 0.36743 0.37231 0.37271 0.38396 0.39527 Eigenvalues --- 0.40270 0.40520 0.42205 0.43928 0.44555 Eigenvalues --- 0.47393 0.48457 0.53780 0.63329 0.87108 Eigenvalues --- 1.10769 RFO step: Lambda=-2.80344182D-04 EMin= 1.76411910D-02 Quartic linear search produced a step of 0.31215. Iteration 1 RMS(Cart)= 0.00752591 RMS(Int)= 0.00011527 Iteration 2 RMS(Cart)= 0.00008970 RMS(Int)= 0.00007779 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62564 0.00131 -0.00102 0.00320 0.00219 2.62783 R2 2.64797 0.00090 -0.00103 0.00313 0.00211 2.65008 R3 2.05778 0.00006 0.00000 0.00043 0.00043 2.05821 R4 2.67168 0.00091 -0.00137 0.00288 0.00151 2.67318 R5 2.05796 0.00026 -0.00016 0.00094 0.00078 2.05874 R6 2.64531 0.00164 -0.00061 0.00365 0.00300 2.64830 R7 2.79870 0.00121 -0.00245 0.00180 -0.00065 2.79805 R8 2.66268 0.00058 -0.00122 0.00112 -0.00010 2.66258 R9 2.83125 0.00152 0.00220 0.00170 0.00386 2.83511 R10 2.62657 0.00136 -0.00071 0.00314 0.00243 2.62900 R11 2.05867 0.00020 -0.00006 0.00055 0.00049 2.05915 R12 2.05573 0.00014 -0.00001 0.00052 0.00052 2.05624 R13 2.97829 0.00118 0.00138 0.00244 0.00385 2.98214 R14 2.69599 0.00200 -0.00393 0.00089 -0.00305 2.69294 R15 2.71058 0.00165 0.00184 0.00143 0.00327 2.71385 R16 3.50818 0.00640 0.00752 0.00973 0.01728 3.52546 R17 2.09459 0.00088 0.00146 0.00149 0.00294 2.09753 R18 2.09090 0.00122 0.00240 0.00228 0.00468 2.09558 R19 2.09441 0.00125 -0.00035 0.00213 0.00178 2.09618 R20 2.09220 0.00125 -0.00005 0.00206 0.00201 2.09421 A1 2.09297 -0.00020 0.00030 -0.00057 -0.00028 2.09269 A2 2.09687 0.00015 0.00050 0.00031 0.00081 2.09768 A3 2.09335 0.00005 -0.00080 0.00027 -0.00053 2.09282 A4 2.11446 -0.00001 -0.00006 -0.00037 -0.00044 2.11402 A5 2.08598 0.00004 0.00138 0.00015 0.00153 2.08751 A6 2.08274 -0.00004 -0.00132 0.00022 -0.00109 2.08165 A7 2.07072 0.00026 -0.00036 0.00071 0.00035 2.07107 A8 2.03551 -0.00019 0.00226 -0.00014 0.00215 2.03765 A9 2.17693 -0.00007 -0.00188 -0.00059 -0.00250 2.17444 A10 2.09216 -0.00042 0.00075 -0.00054 0.00022 2.09238 A11 2.15598 0.00109 -0.00215 0.00212 -0.00008 2.15590 A12 2.03495 -0.00066 0.00140 -0.00153 -0.00009 2.03486 A13 2.10972 0.00028 -0.00067 0.00034 -0.00034 2.10938 A14 2.08503 -0.00008 0.00000 0.00027 0.00028 2.08531 A15 2.08844 -0.00020 0.00067 -0.00062 0.00005 2.08849 A16 2.08629 0.00009 0.00008 0.00045 0.00053 2.08681 A17 2.09624 -0.00007 -0.00065 -0.00011 -0.00075 2.09549 A18 2.10065 -0.00002 0.00056 -0.00034 0.00023 2.10088 A19 2.38189 0.00011 -0.00313 -0.00057 -0.00362 2.37827 A20 2.79283 -0.00190 0.00448 -0.00738 -0.00333 2.78950 A21 1.75682 0.00009 -0.00184 0.00105 -0.00093 1.75589 A22 1.71627 0.00152 -0.00448 0.00157 -0.00319 1.71309 A23 2.01206 -0.00028 0.00602 0.00026 0.00626 2.01832 A24 1.92639 0.00111 0.00260 0.00635 0.00893 1.93531 A25 1.94546 -0.00007 -0.01347 0.00051 -0.01307 1.93239 A26 1.82589 -0.00048 -0.00342 -0.00267 -0.00618 1.81971 A27 1.82646 0.00063 0.01094 0.00305 0.01416 1.84062 A28 1.92145 -0.00103 -0.00184 -0.00845 -0.01035 1.91110 A29 2.08191 -0.00092 0.00308 -0.00199 0.00115 2.08306 A30 1.92333 -0.00022 0.00311 -0.00168 0.00144 1.92477 A31 1.92780 0.00030 0.00224 0.00130 0.00350 1.93130 A32 1.85078 0.00063 -0.00582 0.00095 -0.00494 1.84584 A33 1.85027 0.00017 -0.00541 -0.00158 -0.00698 1.84329 A34 1.80870 0.00020 0.00244 0.00385 0.00621 1.81491 D1 -0.00074 -0.00002 0.00020 -0.00073 -0.00053 -0.00127 D2 3.14084 -0.00003 0.00006 -0.00138 -0.00133 3.13951 D3 3.14095 -0.00001 0.00012 0.00010 0.00023 3.14118 D4 -0.00066 -0.00001 -0.00001 -0.00055 -0.00057 -0.00123 D5 0.00490 -0.00003 -0.00134 -0.00056 -0.00189 0.00301 D6 -3.13595 -0.00003 -0.00118 -0.00112 -0.00230 -3.13825 D7 -3.13679 -0.00004 -0.00127 -0.00138 -0.00264 -3.13943 D8 0.00555 -0.00004 -0.00111 -0.00195 -0.00306 0.00249 D9 -0.00665 0.00008 0.00187 0.00217 0.00401 -0.00264 D10 3.12826 0.00003 0.00320 0.00027 0.00343 3.13169 D11 3.13496 0.00008 0.00200 0.00282 0.00481 3.13977 D12 -0.01332 0.00003 0.00333 0.00092 0.00423 -0.00909 D13 0.00983 -0.00009 -0.00276 -0.00233 -0.00506 0.00477 D14 -3.11715 -0.00018 -0.00274 -0.00645 -0.00914 -3.12630 D15 -3.12449 -0.00003 -0.00423 -0.00027 -0.00445 -3.12894 D16 0.03171 -0.00013 -0.00422 -0.00439 -0.00853 0.02317 D17 3.13900 -0.00007 -0.00024 0.00031 0.00014 3.13914 D18 -0.99829 -0.00013 -0.00310 -0.00148 -0.00454 -1.00283 D19 0.98974 0.00016 0.00281 0.00296 0.00582 0.99556 D20 -0.00973 -0.00012 0.00119 -0.00171 -0.00047 -0.01020 D21 2.13617 -0.00018 -0.00167 -0.00350 -0.00515 2.13102 D22 -2.15899 0.00011 0.00424 0.00094 0.00521 -2.15378 D23 -0.00585 0.00004 0.00167 0.00111 0.00275 -0.00310 D24 3.13533 0.00003 0.00187 0.00091 0.00277 3.13810 D25 3.12213 0.00014 0.00162 0.00497 0.00655 3.12868 D26 -0.01988 0.00013 0.00182 0.00477 0.00658 -0.01330 D27 -0.04322 0.00024 0.00299 0.00842 0.01140 -0.03182 D28 2.02039 0.00025 0.00444 0.00981 0.01428 2.03467 D29 -2.12182 -0.00034 -0.00568 0.00383 -0.00171 -2.12352 D30 3.11254 0.00015 0.00301 0.00443 0.00744 3.11998 D31 -1.10704 0.00016 0.00447 0.00581 0.01032 -1.09672 D32 1.03394 -0.00043 -0.00566 -0.00016 -0.00567 1.02827 D33 -0.00163 0.00002 0.00042 0.00037 0.00079 -0.00084 D34 3.13921 0.00003 0.00026 0.00094 0.00121 3.14042 D35 3.14037 0.00003 0.00022 0.00057 0.00077 3.14114 D36 -0.00197 0.00003 0.00005 0.00114 0.00118 -0.00078 D37 -2.84208 0.00168 0.01725 0.04310 0.06047 -2.78161 D38 -0.02061 -0.00015 -0.00327 0.00195 -0.00122 -0.02184 D39 0.04118 -0.00009 0.00125 -0.00747 -0.00624 0.03493 D40 -2.07773 -0.00097 -0.00314 -0.01370 -0.01677 -2.09450 D41 2.18452 0.00011 -0.00426 -0.00444 -0.00849 2.17604 D42 0.00196 0.00024 0.00194 0.00291 0.00477 0.00674 D43 -2.17920 0.00066 0.00053 0.00584 0.00632 -2.17288 D44 2.18879 0.00011 0.00253 0.00180 0.00421 2.19300 D45 3.03465 -0.00096 -0.00375 -0.01290 -0.01650 3.01815 D46 0.85349 -0.00054 -0.00517 -0.00997 -0.01495 0.83854 D47 -1.06171 -0.00109 -0.00316 -0.01402 -0.01706 -1.07877 Item Value Threshold Converged? Maximum Force 0.006402 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.028767 0.001800 NO RMS Displacement 0.007520 0.001200 NO Predicted change in Energy=-1.841408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.238954 0.079277 -0.044199 2 6 0 -4.848647 0.106846 -0.039912 3 6 0 -4.141662 1.331862 -0.016056 4 6 0 -4.870773 2.528573 0.000134 5 6 0 -6.279289 2.492560 -0.001694 6 6 0 -6.962090 1.280630 -0.023126 7 1 0 -6.767798 -0.872682 -0.063075 8 1 0 -4.291715 -0.829369 -0.054379 9 1 0 -6.839610 3.426978 0.014267 10 1 0 -8.050049 1.262044 -0.023277 11 8 0 -2.809112 3.899766 0.036234 12 16 0 -1.658648 2.819634 0.027288 13 8 0 -0.362353 2.229373 0.210620 14 6 0 -4.233792 3.886898 0.006720 15 1 0 -4.493323 4.450123 -0.913848 16 1 0 -4.553141 4.465636 0.897119 17 6 0 -2.663458 1.248002 -0.000430 18 1 0 -2.321130 0.656118 0.873025 19 1 0 -2.295225 0.673935 -0.873913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390587 0.000000 3 C 2.443029 1.414588 0.000000 4 C 2.805876 2.422160 1.401422 0.000000 5 C 2.413994 2.782054 2.432462 1.408978 0.000000 6 C 1.402362 2.417580 2.820902 2.435470 1.391205 7 H 1.089156 2.154798 3.429113 3.895028 3.401068 8 H 2.148833 1.089441 2.166772 3.407940 3.871490 9 H 3.401662 3.871711 3.416044 2.164175 1.089657 10 H 2.163201 3.403488 3.909017 3.422345 2.156438 11 O 5.134824 4.307174 2.893537 2.476270 3.744836 12 S 5.337965 4.188059 2.894945 3.225399 4.632294 13 O 6.262769 4.969378 3.891026 4.523237 5.926590 14 C 4.303632 3.830015 2.556798 1.500278 2.475542 15 H 4.786210 4.444555 3.263931 2.161060 2.802455 16 H 4.792514 4.468154 3.289946 2.158167 2.771368 17 C 3.761915 2.465532 1.480663 2.551881 3.824023 18 H 4.064897 2.742899 2.135751 3.281570 4.450244 19 H 4.073701 2.745380 2.139654 3.291973 4.465527 6 7 8 9 10 6 C 0.000000 7 H 2.162429 0.000000 8 H 3.403524 2.476477 0.000000 9 H 2.150165 4.300955 4.961146 0.000000 10 H 1.088117 2.490543 4.301168 2.480627 0.000000 11 O 4.910257 6.201397 4.956919 4.058192 5.867583 12 S 5.522462 6.304347 4.500549 5.216456 6.578651 13 O 6.671677 7.122316 4.986583 6.589967 7.751844 14 C 3.773213 5.392557 4.717019 2.646105 4.631909 15 H 4.115080 5.850582 5.352790 2.722735 4.858731 16 H 4.098067 5.858696 5.386164 2.661988 4.830993 17 C 4.298816 4.620263 2.640000 4.710456 5.386657 18 H 4.767768 4.794410 2.636277 5.369524 5.830181 19 H 4.782421 4.801395 2.630120 5.386979 5.847003 11 12 13 14 15 11 O 0.000000 12 S 1.578079 0.000000 13 O 2.967702 1.436105 0.000000 14 C 1.425043 2.787623 4.216278 0.000000 15 H 2.010501 3.402883 4.822973 1.109965 0.000000 16 H 2.025578 3.441514 4.799464 1.108933 1.812021 17 C 2.656014 1.865594 2.510521 3.070793 3.799515 18 H 3.385203 2.415566 2.598214 3.853141 4.722902 19 H 3.390935 2.412762 2.707692 3.854438 4.369534 16 17 18 19 16 H 0.000000 17 C 3.837924 0.000000 18 H 4.415300 1.109252 0.000000 19 H 4.755180 1.108207 1.747222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974624 -1.132176 -0.003000 2 6 0 1.648825 -1.550860 0.023310 3 6 0 0.586776 -0.616456 0.021657 4 6 0 0.894208 0.750589 -0.003933 5 6 0 2.239901 1.167093 -0.033146 6 6 0 3.274803 0.237346 -0.033316 7 1 0 3.780481 -1.864877 -0.000928 8 1 0 1.421110 -2.616019 0.044835 9 1 0 2.471367 2.231631 -0.056250 10 1 0 4.311254 0.567803 -0.057090 11 8 0 -1.498010 1.390069 0.012639 12 16 0 -2.242000 -0.001340 0.040853 13 8 0 -3.285145 -0.975628 -0.117284 14 6 0 -0.143788 1.833723 0.010878 15 1 0 -0.057417 2.452043 0.928616 16 1 0 -0.046468 2.482597 -0.883114 17 6 0 -0.786889 -1.168853 0.037944 18 1 0 -0.941458 -1.840729 -0.831038 19 1 0 -0.932387 -1.828973 0.916121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3637535 0.6611495 0.5204076 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 337.8184664888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000044 -0.000532 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) = -0.453591052355E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 -0.000408132 0.000243612 0.000000929 2 6 0.000458007 0.000404657 0.000061893 3 6 -0.001453087 0.000304002 0.000238262 4 6 0.001599470 -0.000077523 -0.000696091 5 6 0.000245244 -0.000118839 0.000026183 6 6 0.000169060 -0.000382963 0.000043402 7 1 0.000115992 0.000148686 0.000004680 8 1 -0.000109125 0.000024299 0.000006077 9 1 -0.000093238 -0.000084335 -0.000048254 10 1 0.000115947 0.000038833 -0.000031260 11 8 0.001497490 0.000361707 0.000202834 12 16 0.001987840 0.001379409 -0.005106442 13 8 -0.000204509 0.000892161 0.003499790 14 6 -0.003258897 -0.000934441 0.001741889 15 1 -0.000279262 0.000572539 0.000238670 16 1 0.000591130 0.000812890 -0.000102544 17 6 -0.000362097 -0.003070923 0.000080966 18 1 -0.000243520 -0.000472754 0.000327385 19 1 -0.000368311 -0.000041016 -0.000488369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106442 RMS 0.001184869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003156179 RMS 0.000638424 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.89D-04 DEPred=-1.84D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 2.4000D+00 2.5437D-01 Trust test= 1.57D+00 RLast= 8.48D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01018 0.01822 0.01830 0.01982 0.02017 Eigenvalues --- 0.02026 0.02124 0.02154 0.02203 0.02288 Eigenvalues --- 0.02529 0.04350 0.05566 0.06489 0.07929 Eigenvalues --- 0.08142 0.09761 0.12507 0.12653 0.13878 Eigenvalues --- 0.16000 0.16008 0.16009 0.16062 0.21843 Eigenvalues --- 0.22055 0.22625 0.23682 0.24282 0.24786 Eigenvalues --- 0.24956 0.33655 0.33683 0.33686 0.33807 Eigenvalues --- 0.36624 0.37232 0.37276 0.38330 0.39545 Eigenvalues --- 0.40219 0.40801 0.42610 0.43883 0.45085 Eigenvalues --- 0.47722 0.48465 0.53660 0.60536 0.89361 Eigenvalues --- 1.10599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.29540553D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.41660 -1.41660 Iteration 1 RMS(Cart)= 0.01856403 RMS(Int)= 0.00142145 Iteration 2 RMS(Cart)= 0.00110055 RMS(Int)= 0.00065054 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00065050 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62783 -0.00009 0.00310 -0.00167 0.00145 2.62928 R2 2.65008 -0.00066 0.00298 -0.00418 -0.00117 2.64891 R3 2.05821 -0.00019 0.00061 -0.00091 -0.00030 2.05790 R4 2.67318 -0.00047 0.00213 -0.00335 -0.00122 2.67197 R5 2.05874 -0.00008 0.00111 -0.00058 0.00053 2.05928 R6 2.64830 -0.00005 0.00424 -0.00175 0.00198 2.65028 R7 2.79805 0.00060 -0.00092 -0.00090 -0.00188 2.79617 R8 2.66258 -0.00005 -0.00014 -0.00157 -0.00174 2.66084 R9 2.83511 -0.00022 0.00547 -0.00017 0.00480 2.83992 R10 2.62900 -0.00012 0.00344 -0.00152 0.00192 2.63092 R11 2.05915 -0.00003 0.00069 -0.00025 0.00043 2.05959 R12 2.05624 -0.00012 0.00073 -0.00061 0.00012 2.05636 R13 2.98214 0.00054 0.00545 0.00294 0.00879 2.99093 R14 2.69294 0.00172 -0.00431 0.00063 -0.00367 2.68927 R15 2.71385 -0.00010 0.00463 0.00144 0.00607 2.71992 R16 3.52546 0.00316 0.02449 0.01420 0.03915 3.56462 R17 2.09753 0.00016 0.00417 0.00185 0.00602 2.10355 R18 2.09558 0.00017 0.00663 0.00282 0.00945 2.10503 R19 2.09618 0.00043 0.00252 0.00048 0.00300 2.09918 R20 2.09421 0.00028 0.00284 -0.00002 0.00283 2.09703 A1 2.09269 -0.00010 -0.00040 -0.00038 -0.00079 2.09190 A2 2.09768 0.00002 0.00114 0.00051 0.00166 2.09934 A3 2.09282 0.00008 -0.00075 -0.00013 -0.00087 2.09195 A4 2.11402 0.00013 -0.00063 0.00078 0.00010 2.11413 A5 2.08751 -0.00015 0.00217 -0.00002 0.00218 2.08969 A6 2.08165 0.00002 -0.00155 -0.00076 -0.00228 2.07936 A7 2.07107 0.00016 0.00049 0.00030 0.00077 2.07184 A8 2.03765 -0.00058 0.00304 -0.00094 0.00223 2.03988 A9 2.17444 0.00042 -0.00353 0.00063 -0.00302 2.17142 A10 2.09238 -0.00046 0.00031 -0.00147 -0.00099 2.09139 A11 2.15590 0.00116 -0.00011 0.00338 0.00267 2.15857 A12 2.03486 -0.00070 -0.00013 -0.00187 -0.00163 2.03322 A13 2.10938 0.00026 -0.00048 0.00088 0.00030 2.10969 A14 2.08531 0.00000 0.00040 0.00062 0.00107 2.08638 A15 2.08849 -0.00026 0.00008 -0.00150 -0.00137 2.08712 A16 2.08681 0.00000 0.00074 -0.00010 0.00059 2.08741 A17 2.09549 0.00004 -0.00107 -0.00015 -0.00120 2.09429 A18 2.10088 -0.00004 0.00033 0.00026 0.00061 2.10149 A19 2.37827 0.00004 -0.00513 -0.00316 -0.00702 2.37125 A20 2.78950 -0.00244 -0.00471 -0.01885 -0.02546 2.76404 A21 1.75589 0.00030 -0.00131 0.00152 -0.00164 1.75425 A22 1.71309 0.00174 -0.00451 0.00306 -0.00597 1.70711 A23 2.01832 -0.00074 0.00887 0.00157 0.01019 2.02851 A24 1.93531 0.00025 0.01264 0.00648 0.01903 1.95435 A25 1.93239 0.00118 -0.01852 -0.00227 -0.02076 1.91163 A26 1.81971 0.00019 -0.00875 -0.00400 -0.01306 1.80665 A27 1.84062 -0.00038 0.02006 0.00714 0.02761 1.86823 A28 1.91110 -0.00062 -0.01466 -0.00975 -0.02431 1.88679 A29 2.08306 -0.00117 0.00163 -0.00353 -0.00095 2.08211 A30 1.92477 -0.00030 0.00204 -0.00002 0.00132 1.92609 A31 1.93130 0.00028 0.00496 0.00228 0.00732 1.93863 A32 1.84584 0.00091 -0.00699 0.00026 -0.00691 1.83893 A33 1.84329 0.00042 -0.00989 -0.00425 -0.01457 1.82873 A34 1.81491 0.00005 0.00879 0.00652 0.01530 1.83021 D1 -0.00127 -0.00004 -0.00076 -0.00039 -0.00120 -0.00247 D2 3.13951 -0.00005 -0.00189 0.00009 -0.00190 3.13761 D3 3.14118 -0.00002 0.00032 -0.00058 -0.00026 3.14091 D4 -0.00123 -0.00002 -0.00081 -0.00010 -0.00096 -0.00219 D5 0.00301 0.00000 -0.00267 -0.00202 -0.00467 -0.00166 D6 -3.13825 0.00001 -0.00326 -0.00189 -0.00512 3.13981 D7 -3.13943 -0.00002 -0.00375 -0.00183 -0.00560 3.13815 D8 0.00249 -0.00002 -0.00434 -0.00170 -0.00605 -0.00356 D9 -0.00264 0.00004 0.00569 0.00327 0.00898 0.00634 D10 3.13169 -0.00011 0.00486 0.00184 0.00645 3.13815 D11 3.13977 0.00005 0.00682 0.00279 0.00968 -3.13374 D12 -0.00909 -0.00011 0.00600 0.00136 0.00715 -0.00194 D13 0.00477 0.00000 -0.00717 -0.00374 -0.01088 -0.00611 D14 -3.12630 -0.00013 -0.01295 -0.00880 -0.02178 3.13510 D15 -3.12894 0.00017 -0.00631 -0.00218 -0.00817 -3.13711 D16 0.02317 0.00004 -0.01209 -0.00724 -0.01907 0.00410 D17 3.13914 -0.00010 0.00020 -0.00658 -0.00629 3.13284 D18 -1.00283 -0.00004 -0.00643 -0.00905 -0.01551 -1.01833 D19 0.99556 0.00000 0.00824 0.00018 0.00827 1.00383 D20 -0.01020 -0.00027 -0.00066 -0.00810 -0.00896 -0.01916 D21 2.13102 -0.00021 -0.00729 -0.01057 -0.01817 2.11285 D22 -2.15378 -0.00016 0.00738 -0.00135 0.00560 -2.14817 D23 -0.00310 -0.00004 0.00389 0.00140 0.00522 0.00212 D24 3.13810 -0.00001 0.00393 0.00233 0.00623 -3.13885 D25 3.12868 0.00009 0.00929 0.00615 0.01539 -3.13911 D26 -0.01330 0.00012 0.00932 0.00708 0.01639 0.00309 D27 -0.03182 0.00027 0.01615 0.01868 0.03524 0.00342 D28 2.03467 0.00019 0.02022 0.01941 0.03984 2.07450 D29 -2.12352 0.00038 -0.00242 0.00990 0.00772 -2.11581 D30 3.11998 0.00014 0.01054 0.01377 0.02466 -3.13855 D31 -1.09672 0.00006 0.01461 0.01451 0.02926 -1.06746 D32 1.02827 0.00026 -0.00803 0.00500 -0.00285 1.02542 D33 -0.00084 0.00004 0.00112 0.00153 0.00268 0.00183 D34 3.14042 0.00004 0.00171 0.00139 0.00313 -3.13964 D35 3.14114 0.00001 0.00108 0.00060 0.00167 -3.14038 D36 -0.00078 0.00001 0.00168 0.00046 0.00212 0.00134 D37 -2.78161 0.00192 0.08566 0.10418 0.18783 -2.59378 D38 -0.02184 0.00009 -0.00173 0.00272 0.00130 -0.02054 D39 0.03493 -0.00035 -0.00885 -0.01653 -0.02580 0.00913 D40 -2.09450 -0.00036 -0.02376 -0.02274 -0.04644 -2.14094 D41 2.17604 0.00041 -0.01202 -0.01309 -0.02480 2.15124 D42 0.00674 0.00021 0.00676 0.00989 0.01665 0.02339 D43 -2.17288 0.00068 0.00895 0.01228 0.02161 -2.15127 D44 2.19300 0.00010 0.00597 0.00663 0.01311 2.20611 D45 3.01815 -0.00129 -0.02337 -0.02996 -0.05482 2.96334 D46 0.83854 -0.00081 -0.02118 -0.02757 -0.04986 0.78868 D47 -1.07877 -0.00140 -0.02417 -0.03322 -0.05836 -1.13712 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.076095 0.001800 NO RMS Displacement 0.018588 0.001200 NO Predicted change in Energy=-3.793118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.243766 0.077441 -0.037290 2 6 0 -4.852618 0.100938 -0.033058 3 6 0 -4.142197 1.323400 -0.021886 4 6 0 -4.867256 2.523812 -0.007260 5 6 0 -6.274943 2.491854 -0.011441 6 6 0 -6.962065 1.281114 -0.027425 7 1 0 -6.776935 -0.872061 -0.046552 8 1 0 -4.296282 -0.836063 -0.036976 9 1 0 -6.833714 3.427563 -0.002620 10 1 0 -8.050121 1.265356 -0.032387 11 8 0 -2.804700 3.909173 0.013909 12 16 0 -1.649147 2.827966 -0.012980 13 8 0 -0.362713 2.237792 0.248593 14 6 0 -4.227569 3.883529 0.013668 15 1 0 -4.498417 4.485152 -0.882881 16 1 0 -4.564252 4.439547 0.918287 17 6 0 -2.664987 1.238548 -0.013659 18 1 0 -2.315757 0.665692 0.871684 19 1 0 -2.293333 0.665450 -0.888229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391353 0.000000 3 C 2.443204 1.413943 0.000000 4 C 2.807207 2.423056 1.402467 0.000000 5 C 2.414753 2.782078 2.431872 1.408056 0.000000 6 C 1.401741 2.417150 2.820191 2.435761 1.392223 7 H 1.088995 2.156364 3.429651 3.896200 3.401347 8 H 2.151089 1.089722 2.165005 3.408175 3.871793 9 H 3.401846 3.871964 3.416451 2.164196 1.089887 10 H 2.161962 3.402924 3.908369 3.422714 2.157775 11 O 5.148977 4.324214 2.911426 2.484715 3.748603 12 S 5.355044 4.207055 2.911888 3.232455 4.637991 13 O 6.271812 4.980433 3.897918 4.520860 5.923397 14 C 4.307430 3.834171 2.561799 1.502820 2.475708 15 H 4.815514 4.479842 3.296192 2.179359 2.808680 16 H 4.770940 4.451038 3.282138 2.149067 2.753973 17 C 3.762497 2.465818 1.479667 2.549889 3.821330 18 H 4.074497 2.751939 2.137038 3.276477 4.448588 19 H 4.083598 2.756797 2.145168 3.294646 4.467407 6 7 8 9 10 6 C 0.000000 7 H 2.161204 0.000000 8 H 3.404251 2.480933 0.000000 9 H 2.150427 4.300224 4.961678 0.000000 10 H 1.088181 2.487922 4.302009 2.481063 0.000000 11 O 4.918545 6.216310 4.974401 4.057730 5.874211 12 S 5.533539 6.323412 4.520288 5.219134 6.588975 13 O 6.674044 7.134462 5.000310 6.584263 7.753762 14 C 3.775145 5.396160 4.720364 2.645782 4.633450 15 H 4.131249 5.881396 5.391821 2.710528 4.868780 16 H 4.076712 5.834387 5.368091 2.650026 4.809423 17 C 4.297310 4.622107 2.639257 4.708523 5.385233 18 H 4.772350 4.807281 2.646396 5.366962 5.836083 19 H 4.787179 4.814047 2.644045 5.387822 5.850893 11 12 13 14 15 11 O 0.000000 12 S 1.582730 0.000000 13 O 2.968483 1.439319 0.000000 14 C 1.423100 2.786249 4.207227 0.000000 15 H 2.001166 3.409008 4.840962 1.113152 0.000000 16 H 2.048224 3.458654 4.790527 1.113934 1.802948 17 C 2.674419 1.886314 2.523436 3.072187 3.828505 18 H 3.390430 2.429492 2.583432 3.840013 4.736115 19 H 3.405449 2.420229 2.737136 3.861440 4.410504 16 17 18 19 16 H 0.000000 17 C 3.836942 0.000000 18 H 4.393164 1.110837 0.000000 19 H 4.760712 1.109703 1.760056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985060 -1.123978 -0.005911 2 6 0 1.660952 -1.550507 0.020026 3 6 0 0.594040 -0.622653 0.024708 4 6 0 0.892563 0.747349 -0.005192 5 6 0 2.235051 1.171204 -0.031541 6 6 0 3.276232 0.246960 -0.030903 7 1 0 3.796133 -1.850659 -0.008560 8 1 0 1.436884 -2.616830 0.035659 9 1 0 2.461739 2.237056 -0.052129 10 1 0 4.311044 0.583050 -0.049537 11 8 0 -1.506634 1.393168 0.018870 12 16 0 -2.250739 -0.002785 0.070406 13 8 0 -3.283076 -0.978100 -0.163434 14 6 0 -0.151898 1.827870 -0.011746 15 1 0 -0.071196 2.490645 0.878942 16 1 0 -0.031358 2.456745 -0.923247 17 6 0 -0.776634 -1.179523 0.048476 18 1 0 -0.940557 -1.840279 -0.829299 19 1 0 -0.925377 -1.836044 0.930687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3567089 0.6586831 0.5188875 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 337.4904891697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000363 0.000061 -0.001193 Ang= 0.14 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) = -0.459976476907E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 0.000162281 0.000310454 0.000098121 2 6 0.000401632 0.000268587 -0.000128332 3 6 -0.001066545 0.001525115 0.000231366 4 6 0.003226396 0.000989111 -0.001693579 5 6 -0.000480771 -0.000442435 -0.000182813 6 6 0.000307617 0.000128353 -0.000065882 7 1 0.000274199 0.000009319 -0.000043863 8 1 -0.000391224 0.000017099 -0.000123811 9 1 -0.000037873 -0.000187063 0.000015026 10 1 0.000151990 0.000216375 0.000059167 11 8 0.001533924 -0.000004747 0.001671746 12 16 -0.000316538 -0.005772458 -0.007585659 13 8 -0.003069807 0.002630250 0.004861923 14 6 -0.006498312 0.000131751 0.002977087 15 1 -0.000487378 -0.001805197 0.000466942 16 1 0.003851621 -0.000048541 -0.000906137 17 6 0.004049972 0.001682319 0.000473484 18 1 -0.000443644 -0.000013210 -0.001244476 19 1 -0.001167541 0.000364919 0.001119691 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585659 RMS 0.002092645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004475145 RMS 0.001142523 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -6.39D-04 DEPred=-3.79D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 2.4000D+00 7.4269D-01 Trust test= 1.68D+00 RLast= 2.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.01822 0.01839 0.01918 0.02016 Eigenvalues --- 0.02025 0.02124 0.02155 0.02203 0.02289 Eigenvalues --- 0.02546 0.04377 0.05533 0.06453 0.07905 Eigenvalues --- 0.08375 0.09665 0.12487 0.12559 0.13263 Eigenvalues --- 0.16000 0.16007 0.16009 0.16041 0.21980 Eigenvalues --- 0.22455 0.22737 0.22784 0.24455 0.24780 Eigenvalues --- 0.24993 0.33657 0.33685 0.33699 0.33758 Eigenvalues --- 0.36685 0.37230 0.37272 0.39416 0.39584 Eigenvalues --- 0.40219 0.40984 0.42483 0.44731 0.46460 Eigenvalues --- 0.47219 0.48465 0.55836 0.78004 1.08747 Eigenvalues --- 1.22520 RFO step: Lambda=-1.22789974D-03 EMin= 2.57402145D-03 Quartic linear search produced a step of 1.56306. Iteration 1 RMS(Cart)= 0.04855059 RMS(Int)= 0.03434014 Iteration 2 RMS(Cart)= 0.02040390 RMS(Int)= 0.01262462 Iteration 3 RMS(Cart)= 0.01007454 RMS(Int)= 0.00625646 Iteration 4 RMS(Cart)= 0.00050020 RMS(Int)= 0.00624071 Iteration 5 RMS(Cart)= 0.00001065 RMS(Int)= 0.00624070 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00624070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62928 -0.00059 0.00226 0.00234 0.00486 2.63413 R2 2.64891 -0.00042 -0.00183 0.00125 -0.00035 2.64855 R3 2.05790 -0.00014 -0.00047 -0.00002 -0.00049 2.05741 R4 2.67197 -0.00048 -0.00191 -0.00010 -0.00198 2.66999 R5 2.05928 -0.00021 0.00083 0.00073 0.00156 2.06084 R6 2.65028 -0.00085 0.00309 0.00325 0.00121 2.65149 R7 2.79617 0.00006 -0.00294 0.00043 -0.00311 2.79305 R8 2.66084 0.00021 -0.00272 0.00018 -0.00280 2.65804 R9 2.83992 -0.00270 0.00751 0.00283 0.00557 2.84549 R10 2.63092 -0.00079 0.00301 0.00253 0.00552 2.63644 R11 2.05959 -0.00014 0.00068 0.00070 0.00138 2.06097 R12 2.05636 -0.00016 0.00019 0.00045 0.00064 2.05700 R13 2.99093 -0.00060 0.01374 0.00704 0.02461 3.01553 R14 2.68927 0.00058 -0.00574 0.00051 -0.00529 2.68398 R15 2.71992 -0.00294 0.00949 0.00510 0.01459 2.73451 R16 3.56462 -0.00389 0.06120 0.03199 0.09779 3.66240 R17 2.10355 -0.00123 0.00941 0.00485 0.01427 2.11782 R18 2.10503 -0.00192 0.01477 0.00692 0.02169 2.12672 R19 2.09918 -0.00112 0.00468 0.00237 0.00705 2.10623 R20 2.09703 -0.00146 0.00442 0.00175 0.00617 2.10320 A1 2.09190 0.00002 -0.00124 -0.00105 -0.00247 2.08943 A2 2.09934 -0.00025 0.00260 0.00080 0.00349 2.10283 A3 2.09195 0.00023 -0.00136 0.00024 -0.00103 2.09091 A4 2.11413 0.00010 0.00016 0.00024 0.00001 2.11414 A5 2.08969 -0.00039 0.00341 0.00110 0.00470 2.09440 A6 2.07936 0.00029 -0.00357 -0.00134 -0.00472 2.07465 A7 2.07184 0.00004 0.00121 0.00128 0.00237 2.07421 A8 2.03988 -0.00088 0.00348 0.00005 0.00476 2.04464 A9 2.17142 0.00084 -0.00472 -0.00139 -0.00729 2.16413 A10 2.09139 -0.00018 -0.00155 -0.00182 -0.00162 2.08977 A11 2.15857 0.00070 0.00417 0.00485 0.00322 2.16179 A12 2.03322 -0.00052 -0.00255 -0.00303 -0.00191 2.03131 A13 2.10969 0.00012 0.00048 0.00094 0.00046 2.11015 A14 2.08638 0.00007 0.00167 0.00077 0.00292 2.08930 A15 2.08712 -0.00019 -0.00215 -0.00171 -0.00338 2.08374 A16 2.08741 -0.00011 0.00093 0.00036 0.00083 2.08824 A17 2.09429 0.00028 -0.00187 -0.00017 -0.00182 2.09247 A18 2.10149 -0.00017 0.00095 -0.00019 0.00098 2.10247 A19 2.37125 -0.00023 -0.01098 -0.00703 -0.00529 2.36596 A20 2.76404 -0.00448 -0.03980 -0.05835 -0.10864 2.65540 A21 1.75425 0.00121 -0.00256 0.00262 -0.01819 1.73606 A22 1.70711 0.00223 -0.00934 0.00253 -0.05466 1.65246 A23 2.02851 -0.00116 0.01592 0.00562 0.01906 2.04756 A24 1.95435 -0.00150 0.02975 0.01669 0.04505 1.99940 A25 1.91163 0.00323 -0.03245 -0.01010 -0.04071 1.87092 A26 1.80665 0.00120 -0.02042 -0.01327 -0.03449 1.77216 A27 1.86823 -0.00231 0.04315 0.01956 0.06476 1.93299 A28 1.88679 0.00045 -0.03800 -0.02021 -0.05749 1.82930 A29 2.08211 -0.00137 -0.00149 -0.00514 0.00306 2.08517 A30 1.92609 -0.00045 0.00206 -0.00054 -0.00391 1.92218 A31 1.93863 0.00041 0.01145 0.00631 0.01753 1.95616 A32 1.83893 0.00125 -0.01080 -0.00131 -0.01475 1.82418 A33 1.82873 0.00061 -0.02277 -0.01121 -0.03754 1.79118 A34 1.83021 -0.00028 0.02391 0.01390 0.03827 1.86848 D1 -0.00247 -0.00008 -0.00187 -0.00128 -0.00341 -0.00587 D2 3.13761 -0.00010 -0.00297 -0.00196 -0.00548 3.13213 D3 3.14091 -0.00002 -0.00041 -0.00015 -0.00053 3.14038 D4 -0.00219 -0.00004 -0.00150 -0.00083 -0.00260 -0.00480 D5 -0.00166 0.00005 -0.00730 -0.00340 -0.01054 -0.01220 D6 3.13981 0.00009 -0.00800 -0.00334 -0.01121 3.12860 D7 3.13815 -0.00001 -0.00876 -0.00452 -0.01339 3.12476 D8 -0.00356 0.00003 -0.00946 -0.00447 -0.01406 -0.01762 D9 0.00634 0.00000 0.01404 0.00707 0.02124 0.02758 D10 3.13815 -0.00040 0.01009 0.00108 0.00964 -3.13540 D11 -3.13374 0.00002 0.01512 0.00774 0.02328 -3.11046 D12 -0.00194 -0.00038 0.01117 0.00176 0.01169 0.00975 D13 -0.00611 0.00012 -0.01700 -0.00816 -0.02502 -0.03112 D14 3.13510 -0.00010 -0.03405 -0.01853 -0.05218 3.08293 D15 -3.13711 0.00056 -0.01277 -0.00169 -0.01265 3.13342 D16 0.00410 0.00034 -0.02981 -0.01207 -0.03982 -0.03572 D17 3.13284 -0.00031 -0.00983 -0.01723 -0.02586 3.10698 D18 -1.01833 -0.00005 -0.02424 -0.02360 -0.04741 -1.06575 D19 1.00383 -0.00043 0.01293 -0.00309 0.00852 1.01235 D20 -0.01916 -0.00074 -0.01400 -0.02358 -0.03805 -0.05720 D21 2.11285 -0.00048 -0.02841 -0.02995 -0.05960 2.05325 D22 -2.14817 -0.00086 0.00876 -0.00944 -0.00366 -2.15183 D23 0.00212 -0.00015 0.00817 0.00364 0.01153 0.01365 D24 -3.13885 -0.00011 0.00974 0.00422 0.01397 -3.12488 D25 -3.13911 0.00005 0.02405 0.01329 0.03670 -3.10241 D26 0.00309 0.00010 0.02563 0.01386 0.03915 0.04224 D27 0.00342 0.00044 0.05507 0.04205 0.09945 0.10287 D28 2.07450 0.00002 0.06227 0.04152 0.10382 2.17832 D29 -2.11581 0.00177 0.01207 0.02012 0.03246 -2.08335 D30 -3.13855 0.00022 0.03855 0.03200 0.07312 -3.06542 D31 -1.06746 -0.00020 0.04574 0.03147 0.07749 -0.98997 D32 1.02542 0.00156 -0.00446 0.01006 0.00613 1.03155 D33 0.00183 0.00007 0.00419 0.00223 0.00652 0.00835 D34 -3.13964 0.00003 0.00489 0.00217 0.00720 -3.13244 D35 -3.14038 0.00003 0.00261 0.00165 0.00408 -3.13629 D36 0.00134 -0.00001 0.00332 0.00159 0.00476 0.00610 D37 -2.59378 0.00232 0.29359 0.23106 0.50158 -2.09220 D38 -0.02054 0.00045 0.00202 0.00647 0.01416 -0.00638 D39 0.00913 -0.00090 -0.04032 -0.03889 -0.08479 -0.07566 D40 -2.14094 0.00082 -0.07259 -0.05362 -0.12774 -2.26868 D41 2.15124 0.00071 -0.03876 -0.03294 -0.07189 2.07935 D42 0.02339 0.00036 0.02602 0.02521 0.04868 0.07206 D43 -2.15127 0.00087 0.03377 0.03079 0.06450 -2.08677 D44 2.20611 0.00046 0.02049 0.02031 0.04211 2.24822 D45 2.96334 -0.00261 -0.08568 -0.07682 -0.16996 2.79338 D46 0.78868 -0.00210 -0.07793 -0.07124 -0.15413 0.63455 D47 -1.13712 -0.00251 -0.09122 -0.08172 -0.17652 -1.31364 Item Value Threshold Converged? Maximum Force 0.004475 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.244913 0.001800 NO RMS Displacement 0.051455 0.001200 NO Predicted change in Energy=-7.383550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.251807 0.072886 -0.021510 2 6 0 -4.857984 0.089625 -0.022064 3 6 0 -4.142099 1.307571 -0.041936 4 6 0 -4.858327 2.514022 -0.027432 5 6 0 -6.264700 2.490531 -0.031665 6 6 0 -6.961119 1.281638 -0.033790 7 1 0 -6.792802 -0.871819 -0.007234 8 1 0 -4.301402 -0.848018 -0.003601 9 1 0 -6.820921 3.428637 -0.036218 10 1 0 -8.049529 1.271793 -0.045651 11 8 0 -2.795475 3.924985 -0.063339 12 16 0 -1.618060 2.850251 -0.134470 13 8 0 -0.410398 2.239799 0.378195 14 6 0 -4.211916 3.872875 0.027385 15 1 0 -4.515123 4.566563 -0.798954 16 1 0 -4.569853 4.373834 0.969442 17 6 0 -2.666544 1.222536 -0.049009 18 1 0 -2.307572 0.706970 0.871639 19 1 0 -2.285138 0.641524 -0.918291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393924 0.000000 3 C 2.444532 1.412898 0.000000 4 C 2.810865 2.424402 1.403109 0.000000 5 C 2.417700 2.782677 2.430008 1.406576 0.000000 6 C 1.401554 2.417480 2.819152 2.437324 1.395144 7 H 1.088737 2.160582 3.431789 3.899554 3.403657 8 H 2.156958 1.090550 2.161808 3.407938 3.873143 9 H 3.403699 3.873283 3.416876 2.165265 1.090617 10 H 2.160963 3.403533 3.907596 3.424505 2.161280 11 O 5.175582 4.354955 2.943588 2.499493 3.754222 12 S 5.403529 4.258028 2.959593 3.259422 4.661677 13 O 6.243183 4.956256 3.869256 4.474796 5.873985 14 C 4.313173 3.838336 2.567190 1.505767 2.475537 15 H 4.879920 4.556763 3.366490 2.219451 2.821287 16 H 4.723251 4.406875 3.256966 2.129760 2.724253 17 C 3.765178 2.467108 1.478019 2.544074 3.815080 18 H 4.093503 2.772079 2.135610 3.252709 4.433499 19 H 4.106340 2.779812 2.158685 3.304720 4.476812 6 7 8 9 10 6 C 0.000000 7 H 2.160188 0.000000 8 H 3.407410 2.491516 0.000000 9 H 2.151573 4.300646 4.963750 0.000000 10 H 1.088518 2.485138 4.306254 2.482246 0.000000 11 O 4.933635 6.244286 5.005292 4.056021 5.885985 12 S 5.569467 6.375574 4.571066 5.235832 6.622930 13 O 6.633231 7.110963 4.981997 6.532983 7.711874 14 C 3.778408 5.401323 4.721843 2.647319 4.636618 15 H 4.166426 5.949004 5.476856 2.682041 4.890296 16 H 4.035630 5.780335 5.318516 2.640465 4.770871 17 C 4.295009 4.627534 2.638564 4.703816 5.383211 18 H 4.775516 4.835523 2.675704 5.348083 5.842133 19 H 4.801759 4.841412 2.668467 5.396237 5.864038 11 12 13 14 15 11 O 0.000000 12 S 1.595751 0.000000 13 O 2.953540 1.447040 0.000000 14 C 1.420300 2.792856 4.152294 0.000000 15 H 1.977357 3.432236 4.862950 1.120702 0.000000 16 H 2.101551 3.500429 4.712190 1.125411 1.779709 17 C 2.705561 1.938060 2.511478 3.068926 3.893864 18 H 3.386423 2.466036 2.488437 3.789755 4.749803 19 H 3.431109 2.436769 2.783883 3.879227 4.515862 16 17 18 19 16 H 0.000000 17 C 3.819752 0.000000 18 H 4.309683 1.114569 0.000000 19 H 4.765878 1.112967 1.791267 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 3.005640 -1.103717 -0.009075 2 6 0 1.684435 -1.547031 0.021134 3 6 0 0.607358 -0.632745 0.037416 4 6 0 0.885390 0.741682 -0.011222 5 6 0 2.220742 1.182861 -0.036809 6 6 0 3.276791 0.271186 -0.030825 7 1 0 3.827613 -1.817568 -0.020261 8 1 0 1.467962 -2.615850 0.029208 9 1 0 2.436510 2.251695 -0.058789 10 1 0 4.307616 0.620674 -0.042176 11 8 0 -1.526555 1.394824 0.046997 12 16 0 -2.282500 -0.005954 0.160091 13 8 0 -3.228929 -0.991145 -0.316978 14 6 0 -0.173701 1.810236 -0.073285 15 1 0 -0.103728 2.582895 0.735465 16 1 0 -0.015278 2.380515 -1.030486 17 6 0 -0.757338 -1.198907 0.077479 18 1 0 -0.940114 -1.823850 -0.827121 19 1 0 -0.912619 -1.854066 0.963679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3322427 0.6556230 0.5179412 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 337.0233989886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000973 0.000431 -0.003469 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469972702091E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-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 0.002032313 0.001366727 0.000327157 2 6 -0.000806512 -0.000043998 -0.000687458 3 6 0.000419076 0.002778938 0.000189137 4 6 0.004748708 0.003264516 -0.003607943 5 6 -0.002523701 -0.001854851 -0.000757408 6 6 0.001550104 0.001174175 -0.000337025 7 1 0.000636956 -0.000121882 -0.000160307 8 1 -0.001084134 0.000127816 -0.000433191 9 1 0.000226642 -0.000545978 0.000178852 10 1 0.000441909 0.000526682 0.000261002 11 8 0.002663300 0.003485233 0.004678848 12 16 -0.012255944 -0.027690436 -0.007143559 13 8 -0.003057833 0.009896966 0.006327579 14 6 -0.011421873 0.002493505 0.005488876 15 1 -0.001006027 -0.006961137 0.000095257 16 1 0.011404048 -0.001831422 -0.002519303 17 6 0.011233492 0.012002295 -0.002108622 18 1 -0.000123931 0.001035331 -0.004698126 19 1 -0.003076594 0.000897521 0.004906234 ------------------------------------------------------------------- Cartesian Forces: Max 0.027690436 RMS 0.005808516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017883742 RMS 0.003357872 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.00D-03 DEPred=-7.38D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 2.4000D+00 2.0496D+00 Trust test= 1.35D+00 RLast= 6.83D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.01824 0.01841 0.01907 0.02017 Eigenvalues --- 0.02026 0.02124 0.02155 0.02204 0.02291 Eigenvalues --- 0.02846 0.04524 0.05536 0.06402 0.07782 Eigenvalues --- 0.08258 0.09677 0.12220 0.12618 0.13053 Eigenvalues --- 0.15997 0.16001 0.16009 0.16034 0.21623 Eigenvalues --- 0.21988 0.22654 0.22862 0.24350 0.24696 Eigenvalues --- 0.24952 0.33657 0.33685 0.33700 0.33758 Eigenvalues --- 0.36614 0.37230 0.37271 0.39524 0.39603 Eigenvalues --- 0.40192 0.41070 0.42464 0.44526 0.46295 Eigenvalues --- 0.47410 0.48462 0.55896 0.81152 1.09087 Eigenvalues --- 1.30518 RFO step: Lambda=-1.79179663D-03 EMin= 4.08653194D-03 Quartic linear search produced a step of -0.17102. Iteration 1 RMS(Cart)= 0.02079007 RMS(Int)= 0.00108901 Iteration 2 RMS(Cart)= 0.00079953 RMS(Int)= 0.00070776 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00070776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00280 -0.00083 0.00132 0.00047 2.63461 R2 2.64855 -0.00086 0.00006 -0.00070 -0.00065 2.64791 R3 2.05741 -0.00021 0.00008 -0.00068 -0.00059 2.05682 R4 2.66999 -0.00083 0.00034 -0.00088 -0.00055 2.66944 R5 2.06084 -0.00067 -0.00027 0.00044 0.00017 2.06101 R6 2.65149 -0.00200 -0.00021 0.00183 0.00217 2.65366 R7 2.79305 -0.00158 0.00053 0.00241 0.00306 2.79612 R8 2.65804 0.00044 0.00048 -0.00041 0.00008 2.65812 R9 2.84549 -0.00660 -0.00095 0.00244 0.00196 2.84745 R10 2.63644 -0.00319 -0.00094 0.00144 0.00050 2.63694 R11 2.06097 -0.00059 -0.00024 0.00041 0.00018 2.06114 R12 2.05700 -0.00045 -0.00011 -0.00008 -0.00019 2.05681 R13 3.01553 -0.00216 -0.00421 0.00859 0.00394 3.01947 R14 2.68398 -0.00309 0.00091 0.00473 0.00559 2.68956 R15 2.73451 -0.00449 -0.00250 0.00903 0.00654 2.74105 R16 3.66240 -0.01788 -0.01672 0.02986 0.01269 3.67509 R17 2.11782 -0.00411 -0.00244 0.00547 0.00303 2.12085 R18 2.12672 -0.00655 -0.00371 0.00705 0.00334 2.13006 R19 2.10623 -0.00440 -0.00121 0.00460 0.00339 2.10962 R20 2.10320 -0.00535 -0.00106 0.00335 0.00229 2.10550 A1 2.08943 0.00061 0.00042 -0.00105 -0.00060 2.08883 A2 2.10283 -0.00094 -0.00060 0.00103 0.00042 2.10325 A3 2.09091 0.00032 0.00018 0.00001 0.00017 2.09109 A4 2.11414 -0.00007 0.00000 -0.00007 -0.00004 2.11410 A5 2.09440 -0.00086 -0.00080 0.00085 0.00003 2.09442 A6 2.07465 0.00093 0.00081 -0.00078 0.00001 2.07465 A7 2.07421 -0.00038 -0.00040 0.00170 0.00128 2.07549 A8 2.04464 -0.00092 -0.00081 0.00003 -0.00088 2.04375 A9 2.16413 0.00127 0.00125 -0.00200 -0.00069 2.16344 A10 2.08977 0.00021 0.00028 -0.00247 -0.00234 2.08743 A11 2.16179 -0.00054 -0.00055 0.00418 0.00410 2.16589 A12 2.03131 0.00032 0.00033 -0.00191 -0.00186 2.02945 A13 2.11015 -0.00031 -0.00008 0.00104 0.00104 2.11118 A14 2.08930 0.00024 -0.00050 0.00078 0.00024 2.08954 A15 2.08374 0.00007 0.00058 -0.00182 -0.00128 2.08246 A16 2.08824 -0.00007 -0.00014 0.00061 0.00051 2.08876 A17 2.09247 0.00057 0.00031 -0.00053 -0.00025 2.09223 A18 2.10247 -0.00050 -0.00017 -0.00008 -0.00027 2.10220 A19 2.36596 -0.00175 0.00090 -0.00426 -0.00502 2.36094 A20 2.65540 -0.01077 0.01858 -0.08935 -0.06788 2.58751 A21 1.73606 0.00331 0.00311 -0.00113 0.00372 1.73978 A22 1.65246 0.00524 0.00935 -0.00308 0.01141 1.66386 A23 2.04756 -0.00110 -0.00326 0.00107 -0.00217 2.04540 A24 1.99940 -0.00627 -0.00770 0.01735 0.00988 2.00927 A25 1.87092 0.00806 0.00696 -0.00212 0.00466 1.87559 A26 1.77216 0.00325 0.00590 -0.01528 -0.00931 1.76286 A27 1.93299 -0.00724 -0.01107 0.01886 0.00773 1.94072 A28 1.82930 0.00293 0.00983 -0.02196 -0.01225 1.81705 A29 2.08517 -0.00136 -0.00052 -0.00329 -0.00488 2.08028 A30 1.92218 -0.00092 0.00067 -0.00576 -0.00472 1.91745 A31 1.95616 0.00110 -0.00300 0.00667 0.00387 1.96003 A32 1.82418 0.00130 0.00252 -0.00339 -0.00049 1.82369 A33 1.79118 0.00104 0.00642 -0.00668 0.00002 1.79120 A34 1.86848 -0.00111 -0.00655 0.01419 0.00761 1.87609 D1 -0.00587 -0.00022 0.00058 -0.00223 -0.00165 -0.00752 D2 3.13213 -0.00025 0.00094 -0.00368 -0.00272 3.12941 D3 3.14038 -0.00007 0.00009 -0.00050 -0.00043 3.13996 D4 -0.00480 -0.00010 0.00045 -0.00196 -0.00149 -0.00629 D5 -0.01220 0.00015 0.00180 -0.00321 -0.00143 -0.01363 D6 3.12860 0.00028 0.00192 -0.00380 -0.00188 3.12672 D7 3.12476 -0.00001 0.00229 -0.00493 -0.00264 3.12212 D8 -0.01762 0.00013 0.00241 -0.00551 -0.00310 -0.02072 D9 0.02758 0.00000 -0.00363 0.00823 0.00462 0.03220 D10 -3.13540 -0.00120 -0.00165 -0.00505 -0.00661 3.14118 D11 -3.11046 0.00003 -0.00398 0.00966 0.00568 -3.10479 D12 0.00975 -0.00117 -0.00200 -0.00361 -0.00556 0.00419 D13 -0.03112 0.00029 0.00428 -0.00869 -0.00444 -0.03557 D14 3.08293 -0.00004 0.00892 -0.01773 -0.00894 3.07398 D15 3.13342 0.00161 0.00216 0.00552 0.00761 3.14103 D16 -0.03572 0.00128 0.00681 -0.00351 0.00311 -0.03260 D17 3.10698 -0.00054 0.00442 -0.01600 -0.01179 3.09519 D18 -1.06575 -0.00059 0.00811 -0.02826 -0.02027 -1.08602 D19 1.01235 -0.00189 -0.00146 -0.00997 -0.01136 1.00099 D20 -0.05720 -0.00183 0.00651 -0.02997 -0.02362 -0.08083 D21 2.05325 -0.00189 0.01019 -0.04223 -0.03210 2.02115 D22 -2.15183 -0.00319 0.00063 -0.02394 -0.02319 -2.17502 D23 0.01365 -0.00036 -0.00197 0.00340 0.00144 0.01509 D24 -3.12488 -0.00030 -0.00239 0.00541 0.00301 -3.12187 D25 -3.10241 -0.00004 -0.00628 0.01168 0.00551 -3.09691 D26 0.04224 0.00002 -0.00670 0.01369 0.00707 0.04932 D27 0.10287 0.00108 -0.01701 0.05235 0.03533 0.13820 D28 2.17832 -0.00058 -0.01775 0.04667 0.02898 2.20730 D29 -2.08335 0.00480 -0.00555 0.02793 0.02249 -2.06086 D30 -3.06542 0.00076 -0.01251 0.04358 0.03095 -3.03447 D31 -0.98997 -0.00090 -0.01325 0.03790 0.02460 -0.96537 D32 1.03155 0.00448 -0.00105 0.01915 0.01811 1.04966 D33 0.00835 0.00014 -0.00112 0.00263 0.00152 0.00988 D34 -3.13244 0.00000 -0.00123 0.00322 0.00198 -3.13047 D35 -3.13629 0.00008 -0.00070 0.00063 -0.00003 -3.13633 D36 0.00610 -0.00005 -0.00081 0.00121 0.00042 0.00652 D37 -2.09220 -0.00423 -0.08578 0.16244 0.07892 -2.01328 D38 -0.00638 0.00269 -0.00242 0.03943 0.03618 0.02980 D39 -0.07566 -0.00364 0.01450 -0.07479 -0.05957 -0.13523 D40 -2.26868 0.00256 0.02185 -0.08581 -0.06366 -2.33234 D41 2.07935 0.00031 0.01230 -0.06047 -0.04808 2.03126 D42 0.07206 0.00008 -0.00832 0.01529 0.00745 0.07951 D43 -2.08677 0.00114 -0.01103 0.02816 0.01749 -2.06928 D44 2.24822 0.00152 -0.00720 0.01633 0.00936 2.25759 D45 2.79338 -0.00748 0.02907 -0.09126 -0.06225 2.73113 D46 0.63455 -0.00641 0.02636 -0.07839 -0.05220 0.58234 D47 -1.31364 -0.00604 0.03019 -0.09022 -0.06033 -1.37398 Item Value Threshold Converged? Maximum Force 0.017884 0.000450 NO RMS Force 0.003358 0.000300 NO Maximum Displacement 0.107300 0.001800 NO RMS Displacement 0.020885 0.001200 NO Predicted change in Energy=-8.528983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.255105 0.071697 -0.022226 2 6 0 -4.861011 0.085174 -0.028568 3 6 0 -4.142566 1.301178 -0.053671 4 6 0 -4.854816 2.511223 -0.032826 5 6 0 -6.261269 2.489664 -0.031142 6 6 0 -6.960737 1.282228 -0.031839 7 1 0 -6.798476 -0.871220 -0.004356 8 1 0 -4.306471 -0.853774 -0.009639 9 1 0 -6.816486 3.428480 -0.033647 10 1 0 -8.049092 1.275304 -0.040963 11 8 0 -2.792637 3.924754 -0.107226 12 16 0 -1.616488 2.845077 -0.170800 13 8 0 -0.424844 2.282075 0.434976 14 6 0 -4.208386 3.870940 0.028486 15 1 0 -4.527932 4.587090 -0.774381 16 1 0 -4.545051 4.362707 0.985230 17 6 0 -2.665653 1.211472 -0.057965 18 1 0 -2.312962 0.717140 0.878793 19 1 0 -2.280787 0.614993 -0.916738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394174 0.000000 3 C 2.444470 1.412607 0.000000 4 C 2.812865 2.426060 1.404259 0.000000 5 C 2.417992 2.782499 2.429384 1.406619 0.000000 6 C 1.401212 2.416981 2.818319 2.438305 1.395406 7 H 1.088422 2.160798 3.431560 3.901223 3.403652 8 H 2.157273 1.090640 2.161624 3.409460 3.873018 9 H 3.403421 3.873190 3.416967 2.165528 1.090710 10 H 2.160420 3.403003 3.906632 3.425049 2.161268 11 O 5.180923 4.361964 2.950988 2.501237 3.754554 12 S 5.406522 4.261950 2.962839 3.258414 4.660452 13 O 6.251939 4.972004 3.875873 4.460493 5.858687 14 C 4.315771 3.842030 2.571918 1.506806 2.475037 15 H 4.892611 4.575415 3.386022 2.228448 2.820648 16 H 4.727793 4.407369 3.257955 2.135507 2.736184 17 C 3.766235 2.467591 1.479641 2.546059 3.816142 18 H 4.094988 2.777632 2.134957 3.242037 4.422550 19 H 4.109808 2.779767 2.163782 3.317018 4.488084 6 7 8 9 10 6 C 0.000000 7 H 2.159727 0.000000 8 H 3.407069 2.492071 0.000000 9 H 2.151095 4.299838 4.963713 0.000000 10 H 1.088416 2.484542 4.305945 2.481036 0.000000 11 O 4.935755 6.249696 5.013536 4.055004 5.886790 12 S 5.569812 6.378994 4.576405 5.234420 6.622646 13 O 6.628386 7.124568 5.009816 6.510525 7.705146 14 C 3.778955 5.403492 4.725886 2.646094 4.636073 15 H 4.170374 5.961666 5.498807 2.669933 4.889212 16 H 4.044665 5.783701 5.315859 2.659004 4.781572 17 C 4.295746 4.628251 2.638154 4.705861 5.383844 18 H 4.769736 4.839698 2.689082 5.335320 5.836154 19 H 4.809384 4.842601 2.661485 5.410002 5.871655 11 12 13 14 15 11 O 0.000000 12 S 1.597833 0.000000 13 O 2.932375 1.450500 0.000000 14 C 1.423256 2.794646 4.123702 0.000000 15 H 1.973584 3.446074 4.859112 1.122308 0.000000 16 H 2.110976 3.495152 4.648432 1.127181 1.773943 17 C 2.716699 1.944774 2.531879 3.075755 3.921241 18 H 3.389854 2.472819 2.492184 3.776521 4.755585 19 H 3.445551 2.443562 2.837397 3.900036 4.565904 16 17 18 19 16 H 0.000000 17 C 3.814535 0.000000 18 H 4.275945 1.116365 0.000000 19 H 4.773860 1.114181 1.798722 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 3.013743 -1.091858 -0.008165 2 6 0 1.695360 -1.543756 0.028928 3 6 0 0.612641 -0.636620 0.045690 4 6 0 0.879725 0.740661 -0.015193 5 6 0 2.212520 1.189185 -0.047744 6 6 0 3.274863 0.284475 -0.038467 7 1 0 3.840393 -1.799806 -0.019263 8 1 0 1.485857 -2.614015 0.041124 9 1 0 2.422471 2.259115 -0.076369 10 1 0 4.303111 0.641028 -0.053428 11 8 0 -1.534736 1.387271 0.076796 12 16 0 -2.281966 -0.020681 0.188105 13 8 0 -3.225851 -0.964459 -0.379622 14 6 0 -0.184329 1.804974 -0.089284 15 1 0 -0.110726 2.607520 0.691792 16 1 0 -0.044859 2.355526 -1.062926 17 6 0 -0.749385 -1.213424 0.084642 18 1 0 -0.930191 -1.821491 -0.833963 19 1 0 -0.900733 -1.881303 0.963523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3304776 0.6543714 0.5183068 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 336.8659357323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000906 -0.000083 -0.001486 Ang= -0.20 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) = -0.487542108997E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 0.002286412 0.001472942 0.000352926 2 6 -0.000807296 0.000100247 -0.000954333 3 6 0.001683962 0.003722157 0.000693238 4 6 0.004759083 0.003714297 -0.003616977 5 6 -0.002466325 -0.001744354 -0.001009059 6 6 0.001581816 0.001322733 -0.000417463 7 1 0.000589674 -0.000280464 -0.000184262 8 1 -0.001103805 0.000165340 -0.000514046 9 1 0.000283820 -0.000529703 0.000254478 10 1 0.000357720 0.000558531 0.000323122 11 8 0.000226990 0.004301451 0.005413504 12 16 -0.011467636 -0.031246555 -0.006757291 13 8 -0.005834394 0.010412455 0.005641065 14 6 -0.009747945 0.002676945 0.005869265 15 1 -0.001134138 -0.008095040 -0.000054113 16 1 0.012041303 -0.003020142 -0.003161975 17 6 0.012262447 0.013605621 -0.001983646 18 1 -0.000041315 0.001245254 -0.005746887 19 1 -0.003470374 0.001618285 0.005852454 ------------------------------------------------------------------- Cartesian Forces: Max 0.031246555 RMS 0.006295967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021352560 RMS 0.003773213 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.76D-03 DEPred=-8.53D-04 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 3.4471D+00 6.1125D-01 Trust test= 2.06D+00 RLast= 2.04D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.01667 0.01829 0.01937 0.02018 Eigenvalues --- 0.02040 0.02092 0.02125 0.02156 0.02206 Eigenvalues --- 0.02298 0.03925 0.04847 0.05847 0.06456 Eigenvalues --- 0.07855 0.08717 0.11832 0.12809 0.13468 Eigenvalues --- 0.14609 0.16000 0.16009 0.16032 0.16148 Eigenvalues --- 0.22002 0.22441 0.22877 0.24464 0.24768 Eigenvalues --- 0.26985 0.33661 0.33685 0.33698 0.33812 Eigenvalues --- 0.36804 0.37239 0.37301 0.38908 0.39615 Eigenvalues --- 0.40661 0.41099 0.42453 0.45078 0.46135 Eigenvalues --- 0.47741 0.48460 0.56351 0.79600 1.08344 Eigenvalues --- 2.89999 RFO step: Lambda=-1.04003227D-02 EMin= 8.71382318D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08637498 RMS(Int)= 0.01768647 Iteration 2 RMS(Cart)= 0.02335143 RMS(Int)= 0.00695650 Iteration 3 RMS(Cart)= 0.00128168 RMS(Int)= 0.00688047 Iteration 4 RMS(Cart)= 0.00003999 RMS(Int)= 0.00688042 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00688042 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00688042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 -0.00287 0.00095 -0.00628 -0.00519 2.62942 R2 2.64791 -0.00075 -0.00129 -0.00388 -0.00498 2.64293 R3 2.05682 -0.00005 -0.00119 -0.00303 -0.00422 2.05260 R4 2.66944 -0.00101 -0.00110 0.00053 -0.00062 2.66882 R5 2.06101 -0.00071 0.00034 -0.00194 -0.00160 2.05941 R6 2.65366 -0.00285 0.00434 0.01449 0.01939 2.67305 R7 2.79612 -0.00299 0.00613 0.02446 0.03182 2.82793 R8 2.65812 0.00023 0.00016 0.00696 0.00697 2.66510 R9 2.84745 -0.00809 0.00393 0.00235 0.00610 2.85355 R10 2.63694 -0.00336 0.00099 -0.00709 -0.00604 2.63089 R11 2.06114 -0.00060 0.00035 -0.00140 -0.00105 2.06010 R12 2.05681 -0.00036 -0.00039 -0.00260 -0.00299 2.05382 R13 3.01947 -0.00181 0.00787 -0.02197 -0.01538 3.00409 R14 2.68956 -0.00543 0.01117 0.04230 0.05398 2.74354 R15 2.74105 -0.00648 0.01308 0.01015 0.02322 2.76427 R16 3.67509 -0.02135 0.02537 -0.09459 -0.06992 3.60517 R17 2.12085 -0.00480 0.00607 -0.00896 -0.00289 2.11796 R18 2.13006 -0.00760 0.00669 -0.02038 -0.01369 2.11638 R19 2.10962 -0.00539 0.00679 0.00562 0.01241 2.12203 R20 2.10550 -0.00658 0.00459 0.00105 0.00564 2.11113 A1 2.08883 0.00061 -0.00119 0.00094 -0.00010 2.08873 A2 2.10325 -0.00097 0.00083 -0.00451 -0.00375 2.09950 A3 2.09109 0.00037 0.00035 0.00356 0.00384 2.09492 A4 2.11410 -0.00004 -0.00007 0.00063 0.00045 2.11455 A5 2.09442 -0.00087 0.00005 -0.00951 -0.00940 2.08502 A6 2.07465 0.00091 0.00001 0.00888 0.00895 2.08360 A7 2.07549 -0.00050 0.00257 0.00344 0.00572 2.08121 A8 2.04375 -0.00097 -0.00177 -0.01700 -0.01871 2.02504 A9 2.16344 0.00143 -0.00137 0.01273 0.01046 2.17390 A10 2.08743 0.00060 -0.00468 -0.01305 -0.01722 2.07021 A11 2.16589 -0.00079 0.00820 0.02624 0.03242 2.19831 A12 2.02945 0.00018 -0.00373 -0.01292 -0.01516 2.01428 A13 2.11118 -0.00041 0.00207 0.00667 0.00842 2.11961 A14 2.08954 0.00023 0.00048 -0.00325 -0.00262 2.08692 A15 2.08246 0.00018 -0.00256 -0.00342 -0.00583 2.07663 A16 2.08876 -0.00025 0.00103 0.00171 0.00279 2.09155 A17 2.09223 0.00069 -0.00049 0.00238 0.00186 2.09409 A18 2.10220 -0.00045 -0.00054 -0.00409 -0.00466 2.09755 A19 2.36094 -0.00295 -0.01004 -0.02479 -0.04371 2.31722 A20 2.58751 -0.01091 -0.13577 -0.15821 -0.31475 2.27277 A21 1.73978 0.00404 0.00745 0.06696 0.07753 1.81732 A22 1.66386 0.00455 0.02281 0.20051 0.25337 1.91723 A23 2.04540 -0.00052 -0.00433 -0.04078 -0.04640 1.99900 A24 2.00927 -0.00712 0.01975 -0.02659 -0.00288 2.00640 A25 1.87559 0.00758 0.00933 0.10435 0.10844 1.98403 A26 1.76286 0.00342 -0.01861 0.01050 -0.00918 1.75368 A27 1.94072 -0.00744 0.01546 -0.07775 -0.05987 1.88085 A28 1.81705 0.00371 -0.02451 0.02644 0.00004 1.81709 A29 2.08028 -0.00155 -0.00977 -0.04279 -0.05664 2.02364 A30 1.91745 -0.00066 -0.00945 -0.01942 -0.02265 1.89481 A31 1.96003 0.00121 0.00775 -0.00354 0.00090 1.96094 A32 1.82369 0.00133 -0.00099 0.03101 0.02753 1.85121 A33 1.79120 0.00096 0.00004 0.06233 0.06581 1.85701 A34 1.87609 -0.00127 0.01523 -0.02226 -0.00867 1.86742 D1 -0.00752 -0.00021 -0.00330 -0.00340 -0.00639 -0.01392 D2 3.12941 -0.00025 -0.00543 -0.00263 -0.00801 3.12140 D3 3.13996 -0.00005 -0.00086 -0.00252 -0.00306 3.13689 D4 -0.00629 -0.00008 -0.00299 -0.00174 -0.00468 -0.01097 D5 -0.01363 0.00020 -0.00286 0.00687 0.00434 -0.00929 D6 3.12672 0.00033 -0.00377 0.00884 0.00514 3.13186 D7 3.12212 0.00003 -0.00529 0.00596 0.00099 3.12310 D8 -0.02072 0.00017 -0.00619 0.00793 0.00179 -0.01893 D9 0.03220 -0.00011 0.00924 -0.00613 0.00196 0.03416 D10 3.14118 -0.00124 -0.01322 -0.03262 -0.04513 3.09605 D11 -3.10479 -0.00006 0.01135 -0.00685 0.00362 -3.10117 D12 0.00419 -0.00120 -0.01111 -0.03334 -0.04347 -0.03928 D13 -0.03557 0.00041 -0.00889 0.01237 0.00477 -0.03079 D14 3.07398 0.00010 -0.01789 0.02257 0.00552 3.07951 D15 3.14103 0.00168 0.01523 0.04140 0.05675 -3.08540 D16 -0.03260 0.00136 0.00622 0.05160 0.05750 0.02490 D17 3.09519 -0.00079 -0.02359 -0.00043 -0.02371 3.07148 D18 -1.08602 -0.00069 -0.04055 -0.00670 -0.04500 -1.13102 D19 1.00099 -0.00196 -0.02272 -0.05019 -0.07023 0.93076 D20 -0.08083 -0.00202 -0.04724 -0.02861 -0.07374 -0.15457 D21 2.02115 -0.00193 -0.06421 -0.03488 -0.09503 1.92612 D22 -2.17502 -0.00319 -0.04638 -0.07837 -0.12026 -2.29528 D23 0.01509 -0.00043 0.00288 -0.00903 -0.00685 0.00825 D24 -3.12187 -0.00038 0.00602 -0.00831 -0.00273 -3.12460 D25 -3.09691 -0.00012 0.01101 -0.01916 -0.00840 -3.10530 D26 0.04932 -0.00007 0.01414 -0.01845 -0.00428 0.04504 D27 0.13820 0.00120 0.07065 -0.01054 0.05864 0.19683 D28 2.20730 -0.00046 0.05795 -0.05148 0.00809 2.21538 D29 -2.06086 0.00516 0.04498 0.03602 0.08482 -1.97604 D30 -3.03447 0.00090 0.06190 -0.00069 0.05930 -2.97517 D31 -0.96537 -0.00076 0.04920 -0.04163 0.00875 -0.95663 D32 1.04966 0.00486 0.03623 0.04588 0.08548 1.13514 D33 0.00988 0.00012 0.00305 -0.00080 0.00218 0.01205 D34 -3.13047 -0.00001 0.00395 -0.00278 0.00137 -3.12910 D35 -3.13633 0.00007 -0.00007 -0.00151 -0.00191 -3.13824 D36 0.00652 -0.00006 0.00084 -0.00349 -0.00272 0.00379 D37 -2.01328 -0.00386 0.15783 -0.32036 -0.11912 -2.13240 D38 0.02980 0.00255 0.07236 0.07828 0.14462 0.17442 D39 -0.13523 -0.00361 -0.11914 -0.06759 -0.17401 -0.30924 D40 -2.33234 0.00318 -0.12732 -0.01674 -0.13740 -2.46974 D41 2.03126 -0.00007 -0.09616 -0.02458 -0.11394 1.91732 D42 0.07951 0.00022 0.01490 -0.02615 -0.01270 0.06681 D43 -2.06928 0.00102 0.03498 0.00254 0.03176 -2.03752 D44 2.25759 0.00160 0.01872 -0.00701 0.00377 2.26135 D45 2.73113 -0.00767 -0.12449 -0.06389 -0.16830 2.56283 D46 0.58234 -0.00686 -0.10441 -0.03520 -0.12384 0.45850 D47 -1.37398 -0.00629 -0.12067 -0.04475 -0.15184 -1.52582 Item Value Threshold Converged? Maximum Force 0.021353 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.711704 0.001800 NO RMS Displacement 0.098277 0.001200 NO Predicted change in Energy=-9.990498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.270628 0.071204 -0.048503 2 6 0 -4.879550 0.067229 -0.079530 3 6 0 -4.145625 1.273725 -0.095318 4 6 0 -4.839068 2.505231 -0.037097 5 6 0 -6.248828 2.485584 -0.002986 6 6 0 -6.959007 1.288199 -0.015649 7 1 0 -6.821164 -0.865098 -0.041083 8 1 0 -4.346251 -0.883142 -0.085930 9 1 0 -6.799448 3.426023 0.025867 10 1 0 -8.045699 1.297284 -0.000489 11 8 0 -2.778995 3.894596 -0.222524 12 16 0 -1.664989 2.760606 -0.208810 13 8 0 -0.430418 2.658692 0.569137 14 6 0 -4.208314 3.875511 0.031379 15 1 0 -4.563367 4.599017 -0.747478 16 1 0 -4.390329 4.406472 1.000508 17 6 0 -2.655723 1.136400 -0.067373 18 1 0 -2.357554 0.674761 0.911892 19 1 0 -2.275816 0.463907 -0.874516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391429 0.000000 3 C 2.442107 1.412278 0.000000 4 C 2.823823 2.438707 1.414517 0.000000 5 C 2.414908 2.780148 2.429113 1.410309 0.000000 6 C 1.398579 2.412259 2.814547 2.444538 1.392209 7 H 1.086189 2.154200 3.425787 3.909966 3.399425 8 H 2.148349 1.089795 2.166198 3.424371 3.869753 9 H 3.397056 3.870222 3.419042 2.166775 1.090156 10 H 2.157882 3.397614 3.901298 3.426800 2.154254 11 O 5.180744 4.368240 2.958517 2.491711 3.751433 12 S 5.335774 4.195759 2.894348 3.188962 4.596692 13 O 6.417525 5.189531 4.020249 4.452782 5.849033 14 C 4.328079 3.868575 2.605622 1.510036 2.469165 15 H 4.889212 4.591648 3.414291 2.228137 2.803863 16 H 4.840505 4.498316 3.327884 2.211947 2.854965 17 C 3.768625 2.467525 1.496479 2.577132 3.838600 18 H 4.074161 2.777134 2.137856 3.226315 4.388404 19 H 4.098175 2.751143 2.181546 3.382090 4.542199 6 7 8 9 10 6 C 0.000000 7 H 2.157855 0.000000 8 H 3.397963 2.475385 0.000000 9 H 2.144172 4.291698 4.959796 0.000000 10 H 1.086836 2.485363 4.295052 2.466853 0.000000 11 O 4.930376 6.247139 5.030082 4.055281 5.876521 12 S 5.498356 6.305553 4.525612 5.182713 6.549669 13 O 6.696470 7.323326 5.320475 6.438050 7.756959 14 C 3.776600 5.413465 4.762096 2.629838 4.623180 15 H 4.151648 5.954258 5.526196 2.640840 4.856549 16 H 4.165850 5.897738 5.400213 2.777599 4.902119 17 C 4.306271 4.621427 2.633776 4.735137 5.392792 18 H 4.733921 4.816964 2.716178 5.299519 5.794391 19 H 4.832121 4.808436 2.592896 5.481612 5.894913 11 12 13 14 15 11 O 0.000000 12 S 1.589695 0.000000 13 O 2.769476 1.462790 0.000000 14 C 1.451821 2.787329 4.005287 0.000000 15 H 1.988911 3.474264 4.751800 1.120778 0.000000 16 H 2.086678 3.405701 4.349910 1.119938 1.767052 17 C 2.765306 1.907775 2.770289 3.150082 4.011404 18 H 3.439746 2.467057 2.786991 3.800712 4.797801 19 H 3.528160 2.468015 3.210407 4.024206 4.727384 16 17 18 19 16 H 0.000000 17 C 3.852610 0.000000 18 H 4.250375 1.122932 0.000000 19 H 4.850845 1.117164 1.800666 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 3.049441 -1.021591 -0.018201 2 6 0 1.752125 -1.520400 0.046901 3 6 0 0.636651 -0.654512 0.068880 4 6 0 0.844054 0.741998 -0.018304 5 6 0 2.167183 1.225342 -0.086717 6 6 0 3.257780 0.360013 -0.079761 7 1 0 3.897427 -1.700256 -0.029961 8 1 0 1.593042 -2.598139 0.075620 9 1 0 2.345551 2.299573 -0.138208 10 1 0 4.269270 0.755424 -0.121602 11 8 0 -1.572034 1.309234 0.203930 12 16 0 -2.208433 -0.147310 0.228546 13 8 0 -3.340323 -0.696280 -0.517920 14 6 0 -0.235097 1.796150 -0.084683 15 1 0 -0.146374 2.612449 0.678158 16 1 0 -0.273228 2.339739 -1.063109 17 6 0 -0.706560 -1.314161 0.078750 18 1 0 -0.839423 -1.869130 -0.888375 19 1 0 -0.805938 -2.063368 0.901470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3725165 0.6486765 0.5201888 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 336.2718476775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.013423 -0.002329 -0.006734 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533966165815E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9984 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 0.000849369 0.000433303 0.000213831 2 6 0.001420804 0.002124119 -0.002094756 3 6 0.008365863 0.008959616 0.004171087 4 6 0.003003518 0.000733900 0.000746354 5 6 0.002274006 0.001432011 -0.001811966 6 6 -0.000348917 0.000725888 -0.000421851 7 1 -0.000581528 -0.001369069 -0.000140686 8 1 0.000125278 0.000256674 -0.000592840 9 1 0.000330067 0.000310572 0.000420068 10 1 -0.000942302 0.000209736 0.000374673 11 8 -0.024123048 0.006875498 0.007290976 12 16 0.020677091 -0.019063842 -0.020723909 13 8 -0.026071308 -0.004802208 0.003737395 14 6 0.011272908 -0.000358774 0.001027042 15 1 -0.001085556 -0.008124355 0.000029872 16 1 0.004050928 -0.008887545 -0.002663947 17 6 0.004479259 0.012389413 0.012756245 18 1 -0.000822598 0.001049181 -0.008307351 19 1 -0.002873833 0.007105882 0.005989763 ------------------------------------------------------------------- Cartesian Forces: Max 0.026071308 RMS 0.007973963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022602519 RMS 0.005500663 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.64D-03 DEPred=-9.99D-03 R= 4.65D-01 Trust test= 4.65D-01 RLast= 6.67D-01 DXMaxT set to 2.05D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.01825 0.01844 0.01943 0.02019 Eigenvalues --- 0.02049 0.02123 0.02154 0.02205 0.02296 Eigenvalues --- 0.03146 0.04495 0.05604 0.06634 0.07137 Eigenvalues --- 0.07898 0.09491 0.11428 0.12627 0.12781 Eigenvalues --- 0.14752 0.16000 0.16009 0.16026 0.16151 Eigenvalues --- 0.22002 0.22479 0.22925 0.24343 0.24694 Eigenvalues --- 0.26433 0.33661 0.33685 0.33698 0.33811 Eigenvalues --- 0.36848 0.37239 0.37312 0.38904 0.39625 Eigenvalues --- 0.40706 0.41058 0.42406 0.45018 0.46188 Eigenvalues --- 0.48032 0.48466 0.56246 0.79651 1.08269 Eigenvalues --- 2.83739 RFO step: Lambda=-1.05004449D-02 EMin= 2.91670460D-04 Quartic linear search produced a step of -0.25398. Iteration 1 RMS(Cart)= 0.06230157 RMS(Int)= 0.02405046 Iteration 2 RMS(Cart)= 0.03015321 RMS(Int)= 0.00625537 Iteration 3 RMS(Cart)= 0.00153792 RMS(Int)= 0.00599428 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.00599427 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00599427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 0.00075 0.00132 0.00298 0.00442 2.63384 R2 2.64293 0.00078 0.00126 -0.00136 0.00009 2.64302 R3 2.05260 0.00147 0.00107 -0.00142 -0.00034 2.05226 R4 2.66882 -0.00196 0.00016 -0.00212 -0.00203 2.66679 R5 2.05941 -0.00016 0.00041 0.00079 0.00119 2.06060 R6 2.67305 -0.01132 -0.00492 0.00124 -0.00635 2.66670 R7 2.82793 -0.01160 -0.00808 0.00590 -0.00330 2.82463 R8 2.66510 -0.00239 -0.00177 -0.00028 -0.00217 2.66293 R9 2.85355 -0.01454 -0.00155 0.00171 -0.00160 2.85195 R10 2.63089 -0.00038 0.00153 0.00270 0.00431 2.63520 R11 2.06010 0.00011 0.00027 0.00087 0.00114 2.06123 R12 2.05382 0.00095 0.00076 -0.00017 0.00059 2.05441 R13 3.00409 0.00775 0.00391 0.02436 0.03063 3.03471 R14 2.74354 -0.01672 -0.01371 0.01296 -0.00108 2.74247 R15 2.76427 -0.01968 -0.00590 0.02503 0.01913 2.78340 R16 3.60517 -0.02260 0.01776 0.06963 0.08969 3.69486 R17 2.11796 -0.00492 0.00073 0.01190 0.01263 2.13059 R18 2.11638 -0.00718 0.00348 0.01256 0.01604 2.13241 R19 2.12203 -0.00789 -0.00315 0.00885 0.00570 2.12773 R20 2.11113 -0.00958 -0.00143 0.00358 0.00215 2.11329 A1 2.08873 -0.00087 0.00003 -0.00231 -0.00239 2.08633 A2 2.09950 0.00023 0.00095 0.00166 0.00266 2.10216 A3 2.09492 0.00064 -0.00097 0.00061 -0.00031 2.09461 A4 2.11455 0.00052 -0.00011 -0.00033 -0.00081 2.11374 A5 2.08502 -0.00001 0.00239 0.00099 0.00355 2.08857 A6 2.08360 -0.00051 -0.00227 -0.00067 -0.00276 2.08084 A7 2.08121 -0.00072 -0.00145 0.00391 0.00277 2.08399 A8 2.02504 -0.00111 0.00475 0.00005 0.00596 2.03100 A9 2.17390 0.00184 -0.00266 -0.00736 -0.01177 2.16213 A10 2.07021 0.00396 0.00437 -0.00486 0.00015 2.07036 A11 2.19831 -0.00270 -0.00823 0.00629 -0.00444 2.19387 A12 2.01428 -0.00126 0.00385 -0.00194 0.00366 2.01794 A13 2.11961 -0.00073 -0.00214 0.00213 -0.00048 2.11912 A14 2.08692 -0.00008 0.00067 0.00162 0.00252 2.08944 A15 2.07663 0.00082 0.00148 -0.00378 -0.00207 2.07456 A16 2.09155 -0.00213 -0.00071 0.00092 0.00005 2.09160 A17 2.09409 0.00128 -0.00047 -0.00039 -0.00079 2.09330 A18 2.09755 0.00085 0.00118 -0.00052 0.00074 2.09828 A19 2.31722 -0.00512 0.01110 -0.02024 -0.00331 2.31391 A20 2.27277 0.00144 0.07994 -0.27572 -0.21074 2.06203 A21 1.81732 -0.00110 -0.01969 -0.00826 -0.03781 1.77951 A22 1.91723 -0.01415 -0.06435 0.00817 -0.09721 1.82002 A23 1.99900 0.00508 0.01179 -0.00448 0.00396 2.00296 A24 2.00640 -0.00476 0.00073 0.02857 0.02628 2.03268 A25 1.98403 -0.00488 -0.02754 0.01653 -0.00653 1.97750 A26 1.75368 0.00023 0.00233 -0.03612 -0.03163 1.72205 A27 1.88085 -0.00108 0.01521 0.02735 0.04248 1.92333 A28 1.81709 0.00618 -0.00001 -0.03948 -0.03889 1.77820 A29 2.02364 0.00198 0.01439 -0.00995 0.00905 2.03268 A30 1.89481 -0.00042 0.00575 -0.02476 -0.02202 1.87279 A31 1.96094 0.00051 -0.00023 0.02208 0.02221 1.98315 A32 1.85121 0.00217 -0.00699 0.00338 -0.00501 1.84620 A33 1.85701 -0.00389 -0.01672 -0.01753 -0.03536 1.82165 A34 1.86742 -0.00041 0.00220 0.02972 0.03268 1.90010 D1 -0.01392 -0.00001 0.00162 -0.00778 -0.00614 -0.02006 D2 3.12140 -0.00002 0.00203 -0.00980 -0.00789 3.11352 D3 3.13689 0.00010 0.00078 -0.00269 -0.00188 3.13501 D4 -0.01097 0.00009 0.00119 -0.00471 -0.00363 -0.01460 D5 -0.00929 0.00033 -0.00110 -0.00487 -0.00594 -0.01524 D6 3.13186 0.00037 -0.00131 -0.00379 -0.00520 3.12666 D7 3.12310 0.00021 -0.00025 -0.00994 -0.01017 3.11293 D8 -0.01893 0.00025 -0.00046 -0.00887 -0.00942 -0.02835 D9 0.03416 -0.00059 -0.00050 0.01821 0.01788 0.05204 D10 3.09605 -0.00042 0.01146 -0.02676 -0.01593 3.08012 D11 -3.10117 -0.00058 -0.00092 0.02023 0.01959 -3.08158 D12 -0.03928 -0.00041 0.01104 -0.02475 -0.01421 -0.05349 D13 -0.03079 0.00087 -0.00121 -0.01563 -0.01713 -0.04793 D14 3.07951 0.00035 -0.00140 -0.03637 -0.03652 3.04299 D15 -3.08540 0.00083 -0.01441 0.03303 0.01843 -3.06698 D16 0.02490 0.00032 -0.01460 0.01228 -0.00096 0.02394 D17 3.07148 -0.00389 0.00602 -0.06181 -0.05393 3.01755 D18 -1.13102 -0.00011 0.01143 -0.08243 -0.07086 -1.20188 D19 0.93076 -0.00058 0.01784 -0.04840 -0.03134 0.89942 D20 -0.15457 -0.00385 0.01873 -0.10886 -0.08861 -0.24318 D21 1.92612 -0.00006 0.02414 -0.12949 -0.10554 1.82058 D22 -2.29528 -0.00053 0.03054 -0.09546 -0.06603 -2.36131 D23 0.00825 -0.00060 0.00174 0.00324 0.00525 0.01350 D24 -3.12460 -0.00061 0.00069 0.00722 0.00831 -3.11629 D25 -3.10530 -0.00010 0.00213 0.02168 0.02285 -3.08246 D26 0.04504 -0.00012 0.00109 0.02565 0.02591 0.07095 D27 0.19683 0.00174 -0.01489 0.12613 0.11107 0.30791 D28 2.21538 0.00231 -0.00205 0.09592 0.09122 2.30660 D29 -1.97604 0.00311 -0.02154 0.07786 0.05372 -1.92232 D30 -2.97517 0.00132 -0.01506 0.10592 0.09215 -2.88302 D31 -0.95663 0.00190 -0.00222 0.07571 0.07229 -0.88433 D32 1.13514 0.00269 -0.02171 0.05765 0.03480 1.16994 D33 0.01205 0.00002 -0.00055 0.00710 0.00639 0.01845 D34 -3.12910 -0.00002 -0.00035 0.00603 0.00564 -3.12346 D35 -3.13824 0.00003 0.00049 0.00318 0.00338 -3.13486 D36 0.00379 -0.00001 0.00069 0.00210 0.00263 0.00643 D37 -2.13240 0.01789 0.03025 0.37280 0.36936 -1.76304 D38 0.17442 -0.00628 -0.03673 0.07068 0.04402 0.21844 D39 -0.30924 0.00293 0.04419 -0.16729 -0.13311 -0.44234 D40 -2.46974 0.00589 0.03490 -0.17546 -0.14592 -2.61566 D41 1.91732 -0.00063 0.02894 -0.12614 -0.10233 1.81500 D42 0.06681 0.00539 0.00322 0.06842 0.06627 0.13308 D43 -2.03752 0.00310 -0.00807 0.10367 0.09239 -1.94513 D44 2.26135 0.00432 -0.00096 0.07627 0.07322 2.33457 D45 2.56283 -0.00634 0.04275 -0.31558 -0.27485 2.28798 D46 0.45850 -0.00863 0.03145 -0.28032 -0.24872 0.20977 D47 -1.52582 -0.00741 0.03856 -0.30773 -0.26790 -1.79372 Item Value Threshold Converged? Maximum Force 0.022603 0.000450 NO RMS Force 0.005501 0.000300 NO Maximum Displacement 0.401613 0.001800 NO RMS Displacement 0.075805 0.001200 NO Predicted change in Energy=-9.005626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.276955 0.069155 -0.044408 2 6 0 -4.884057 0.055158 -0.091576 3 6 0 -4.143687 1.255970 -0.129025 4 6 0 -4.822391 2.490959 -0.054641 5 6 0 -6.230624 2.485326 -0.003790 6 6 0 -6.953435 1.292803 -0.009544 7 1 0 -6.836184 -0.861529 -0.022043 8 1 0 -4.353613 -0.897551 -0.092233 9 1 0 -6.774229 3.430367 0.030006 10 1 0 -8.040182 1.311484 0.013261 11 8 0 -2.773038 3.881117 -0.348012 12 16 0 -1.624235 2.759095 -0.363398 13 8 0 -0.642942 2.754325 0.735016 14 6 0 -4.171467 3.849354 0.038667 15 1 0 -4.559785 4.641838 -0.663008 16 1 0 -4.308863 4.342036 1.044515 17 6 0 -2.655554 1.119662 -0.095851 18 1 0 -2.376254 0.746037 0.928919 19 1 0 -2.253276 0.410596 -0.861358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393767 0.000000 3 C 2.442647 1.411205 0.000000 4 C 2.825065 2.436861 1.411159 0.000000 5 C 2.416957 2.779688 2.425347 1.409162 0.000000 6 C 1.398626 2.412637 2.812529 2.445191 1.394489 7 H 1.086007 2.157765 3.427067 3.910959 3.401246 8 H 2.153150 1.090425 2.164042 3.420990 3.869736 9 H 3.398612 3.870345 3.416584 2.167792 1.090757 10 H 2.157702 3.398599 3.899488 3.427820 2.157011 11 O 5.186585 4.377228 2.969516 2.493683 3.744546 12 S 5.383802 4.244007 2.943119 3.224194 4.628508 13 O 6.289654 5.094685 3.904721 4.261539 5.642729 14 C 4.327804 3.862729 2.598948 1.509188 2.470325 15 H 4.923491 4.633500 3.452879 2.250634 2.806566 16 H 4.828732 4.472010 3.305795 2.213220 2.870450 17 C 3.771041 2.469698 1.494730 2.564632 3.828138 18 H 4.076886 2.794244 2.122050 3.161603 4.330270 19 H 4.119949 2.764039 2.196502 3.402801 4.567191 6 7 8 9 10 6 C 0.000000 7 H 2.157557 0.000000 8 H 3.400524 2.483825 0.000000 9 H 2.145428 4.292659 4.960363 0.000000 10 H 1.087147 2.484521 4.299042 2.468316 0.000000 11 O 4.928453 6.253647 5.039773 4.044206 5.871656 12 S 5.538555 6.355301 4.571006 5.208436 6.588006 13 O 6.520179 7.211365 5.271587 6.208603 7.571122 14 C 3.778575 5.412654 4.752202 2.636284 4.626920 15 H 4.168046 5.989981 5.572533 2.617573 4.864336 16 H 4.171645 5.882346 5.361668 2.817516 4.916348 17 C 4.302232 4.626903 2.636771 4.724265 5.389148 18 H 4.704280 4.835242 2.766601 5.230283 5.765262 19 H 4.857507 4.829679 2.591181 5.509316 5.921558 11 12 13 14 15 11 O 0.000000 12 S 1.605902 0.000000 13 O 2.641954 1.472913 0.000000 14 C 1.451252 2.799770 3.759585 0.000000 15 H 1.967329 3.500278 4.567148 1.127462 0.000000 16 H 2.123755 3.419817 4.006943 1.128425 1.751707 17 C 2.775432 1.955234 2.722696 3.125269 4.043945 18 H 3.408331 2.507592 2.659924 3.694038 4.741235 19 H 3.546575 2.481753 3.261081 4.039128 4.823146 16 17 18 19 16 H 0.000000 17 C 3.797047 0.000000 18 H 4.084061 1.125948 0.000000 19 H 4.828459 1.118303 1.825578 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 3.069854 -0.967590 -0.020652 2 6 0 1.783843 -1.500325 0.049738 3 6 0 0.648479 -0.662833 0.082256 4 6 0 0.815208 0.734634 -0.020987 5 6 0 2.122746 1.254826 -0.095032 6 6 0 3.239157 0.419296 -0.084185 7 1 0 3.936347 -1.622010 -0.038956 8 1 0 1.648285 -2.582045 0.072785 9 1 0 2.273045 2.333711 -0.151317 10 1 0 4.239748 0.842407 -0.125222 11 8 0 -1.602319 1.263378 0.286331 12 16 0 -2.247842 -0.206206 0.336748 13 8 0 -3.167044 -0.598795 -0.745109 14 6 0 -0.297455 1.749146 -0.122927 15 1 0 -0.226752 2.642816 0.560831 16 1 0 -0.364370 2.237816 -1.137849 17 6 0 -0.680902 -1.346148 0.075646 18 1 0 -0.810403 -1.816938 -0.938920 19 1 0 -0.781095 -2.139158 0.857757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3466988 0.6527968 0.5296261 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 336.8597673007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007032 0.002311 -0.007397 Ang= -1.20 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) = -0.610368175833E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-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 0.002857047 0.001119268 0.000312798 2 6 -0.000235103 0.001089816 -0.003066907 3 6 0.010994603 0.007663880 0.004991097 4 6 0.001649898 0.004015554 0.000802972 5 6 0.000093787 0.000480546 -0.002525993 6 6 0.000670298 0.001776186 -0.000584899 7 1 -0.000315726 -0.001417912 -0.000214337 8 1 -0.000438069 0.000399037 -0.000791773 9 1 0.000592889 0.000014695 0.000584189 10 1 -0.000653777 0.000407657 0.000528010 11 8 -0.022491524 0.012509454 0.003338089 12 16 -0.002161317 -0.036635505 0.012395417 13 8 -0.015802087 -0.001464799 -0.008941667 14 6 0.010500429 0.002625047 -0.001037368 15 1 -0.002154563 -0.011106479 -0.000324768 16 1 0.008573884 -0.011612428 -0.005463136 17 6 0.012212806 0.021365230 0.002175376 18 1 0.001503942 0.002110290 -0.010458343 19 1 -0.005397418 0.006660465 0.008281245 ------------------------------------------------------------------- Cartesian Forces: Max 0.036635505 RMS 0.008500036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036398416 RMS 0.005930914 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.64D-03 DEPred=-9.01D-03 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 3.4471D+00 2.2547D+00 Trust test= 8.48D-01 RLast= 7.52D-01 DXMaxT set to 2.25D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01829 0.01845 0.01951 0.02020 Eigenvalues --- 0.02055 0.02123 0.02154 0.02206 0.02296 Eigenvalues --- 0.03234 0.04558 0.05510 0.05707 0.06734 Eigenvalues --- 0.07822 0.08269 0.11582 0.12542 0.12799 Eigenvalues --- 0.14723 0.15999 0.16008 0.16023 0.16147 Eigenvalues --- 0.21999 0.22385 0.22795 0.24184 0.24607 Eigenvalues --- 0.25744 0.33661 0.33685 0.33698 0.33807 Eigenvalues --- 0.36832 0.37239 0.37299 0.38944 0.39517 Eigenvalues --- 0.40673 0.40972 0.42367 0.44843 0.46136 Eigenvalues --- 0.47899 0.48458 0.56237 0.80057 1.08213 Eigenvalues --- 2.46122 RFO step: Lambda=-1.98746276D-03 EMin= 2.32327419D-03 Quartic linear search produced a step of 0.04765. Iteration 1 RMS(Cart)= 0.01500312 RMS(Int)= 0.00035906 Iteration 2 RMS(Cart)= 0.00025756 RMS(Int)= 0.00026848 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 -0.00132 0.00021 -0.00061 -0.00038 2.63345 R2 2.64302 0.00089 0.00000 0.00186 0.00188 2.64490 R3 2.05226 0.00137 -0.00002 0.00120 0.00118 2.05344 R4 2.66679 -0.00175 -0.00010 0.00073 0.00063 2.66742 R5 2.06060 -0.00056 0.00006 -0.00044 -0.00038 2.06022 R6 2.66670 -0.00858 -0.00030 -0.00740 -0.00784 2.65886 R7 2.82463 -0.01215 -0.00016 -0.00645 -0.00658 2.81805 R8 2.66293 -0.00200 -0.00010 -0.00062 -0.00073 2.66220 R9 2.85195 -0.01545 -0.00008 -0.00769 -0.00792 2.84403 R10 2.63520 -0.00220 0.00021 -0.00080 -0.00059 2.63461 R11 2.06123 -0.00026 0.00005 -0.00028 -0.00023 2.06100 R12 2.05441 0.00067 0.00003 0.00051 0.00053 2.05494 R13 3.03471 0.00745 0.00146 0.00722 0.00877 3.04348 R14 2.74247 -0.02026 -0.00005 -0.00763 -0.00772 2.73475 R15 2.78340 -0.01719 0.00091 -0.00273 -0.00182 2.78159 R16 3.69486 -0.03640 0.00427 -0.00525 -0.00083 3.69403 R17 2.13059 -0.00686 0.00060 -0.00327 -0.00267 2.12792 R18 2.13241 -0.01098 0.00076 -0.00701 -0.00625 2.12617 R19 2.12773 -0.00985 0.00027 -0.00684 -0.00657 2.12116 R20 2.11329 -0.01183 0.00010 -0.00686 -0.00676 2.10653 A1 2.08633 0.00003 -0.00011 0.00062 0.00050 2.08683 A2 2.10216 -0.00050 0.00013 -0.00082 -0.00069 2.10147 A3 2.09461 0.00047 -0.00001 0.00022 0.00021 2.09482 A4 2.11374 0.00016 -0.00004 -0.00065 -0.00071 2.11303 A5 2.08857 -0.00025 0.00017 0.00013 0.00031 2.08888 A6 2.08084 0.00009 -0.00013 0.00051 0.00039 2.08123 A7 2.08399 -0.00114 0.00013 -0.00064 -0.00056 2.08342 A8 2.03100 -0.00085 0.00028 0.00228 0.00258 2.03358 A9 2.16213 0.00200 -0.00056 0.00036 -0.00033 2.16181 A10 2.07036 0.00374 0.00001 0.00425 0.00432 2.07468 A11 2.19387 -0.00322 -0.00021 -0.00823 -0.00872 2.18515 A12 2.01794 -0.00051 0.00017 0.00444 0.00478 2.02271 A13 2.11912 -0.00116 -0.00002 -0.00201 -0.00208 2.11705 A14 2.08944 0.00006 0.00012 -0.00034 -0.00019 2.08924 A15 2.07456 0.00110 -0.00010 0.00232 0.00225 2.07681 A16 2.09160 -0.00158 0.00000 -0.00093 -0.00094 2.09066 A17 2.09330 0.00120 -0.00004 0.00079 0.00076 2.09406 A18 2.09828 0.00037 0.00004 0.00014 0.00018 2.09846 A19 2.31391 -0.00963 -0.00016 0.00849 0.00829 2.32220 A20 2.06203 -0.00108 -0.01004 0.02576 0.01397 2.07599 A21 1.77951 0.00480 -0.00180 -0.01416 -0.01648 1.76302 A22 1.82002 -0.00692 -0.00463 -0.03110 -0.03703 1.78299 A23 2.00296 0.00524 0.00019 0.01368 0.01360 2.01656 A24 2.03268 -0.00823 0.00125 -0.01830 -0.01708 2.01560 A25 1.97750 -0.00226 -0.00031 0.00054 0.00035 1.97785 A26 1.72205 0.00192 -0.00151 0.01486 0.01358 1.73563 A27 1.92333 -0.00425 0.00202 -0.03053 -0.02842 1.89491 A28 1.77820 0.00806 -0.00185 0.02015 0.01839 1.79659 A29 2.03268 0.00026 0.00043 0.01395 0.01456 2.04724 A30 1.87279 0.00225 -0.00105 0.00635 0.00525 1.87804 A31 1.98315 -0.00065 0.00106 -0.01230 -0.01133 1.97182 A32 1.84620 -0.00079 -0.00024 -0.00300 -0.00343 1.84277 A33 1.82165 -0.00003 -0.00168 0.00041 -0.00125 1.82040 A34 1.90010 -0.00127 0.00156 -0.00617 -0.00460 1.89550 D1 -0.02006 0.00009 -0.00029 0.00466 0.00439 -0.01567 D2 3.11352 -0.00015 -0.00038 0.00335 0.00299 3.11651 D3 3.13501 0.00026 -0.00009 0.00245 0.00237 3.13738 D4 -0.01460 0.00001 -0.00017 0.00115 0.00097 -0.01362 D5 -0.01524 0.00058 -0.00028 0.00395 0.00367 -0.01157 D6 3.12666 0.00045 -0.00025 0.00040 0.00013 3.12680 D7 3.11293 0.00040 -0.00048 0.00614 0.00567 3.11860 D8 -0.02835 0.00027 -0.00045 0.00259 0.00214 -0.02621 D9 0.05204 -0.00120 0.00085 -0.01360 -0.01275 0.03928 D10 3.08012 -0.00088 -0.00076 0.00501 0.00426 3.08438 D11 -3.08158 -0.00095 0.00093 -0.01229 -0.01136 -3.09294 D12 -0.05349 -0.00063 -0.00068 0.00631 0.00565 -0.04784 D13 -0.04793 0.00152 -0.00082 0.01360 0.01278 -0.03514 D14 3.04299 0.00173 -0.00174 0.02511 0.02340 3.06639 D15 -3.06698 0.00140 0.00088 -0.00661 -0.00575 -3.07273 D16 0.02394 0.00161 -0.00005 0.00490 0.00486 0.02880 D17 3.01755 -0.00161 -0.00257 -0.01329 -0.01584 3.00171 D18 -1.20188 -0.00080 -0.00338 -0.00382 -0.00712 -1.20900 D19 0.89942 -0.00124 -0.00149 -0.01478 -0.01625 0.88317 D20 -0.24318 -0.00152 -0.00422 0.00617 0.00201 -0.24117 D21 1.82058 -0.00071 -0.00503 0.01564 0.01073 1.83131 D22 -2.36131 -0.00115 -0.00315 0.00468 0.00160 -2.35971 D23 0.01350 -0.00090 0.00025 -0.00527 -0.00500 0.00850 D24 -3.11629 -0.00073 0.00040 -0.00352 -0.00311 -3.11939 D25 -3.08246 -0.00099 0.00109 -0.01526 -0.01425 -3.09670 D26 0.07095 -0.00082 0.00123 -0.01352 -0.01236 0.05859 D27 0.30791 0.00135 0.00529 -0.02928 -0.02402 0.28389 D28 2.30660 0.00184 0.00435 -0.01249 -0.00827 2.29833 D29 -1.92232 0.00474 0.00256 0.00134 0.00388 -1.91844 D30 -2.88302 0.00166 0.00439 -0.01806 -0.01368 -2.89671 D31 -0.88433 0.00216 0.00344 -0.00127 0.00207 -0.88226 D32 1.16994 0.00505 0.00166 0.01256 0.01422 1.18416 D33 0.01845 -0.00013 0.00030 -0.00357 -0.00330 0.01515 D34 -3.12346 0.00000 0.00027 -0.00001 0.00025 -3.12321 D35 -3.13486 -0.00031 0.00016 -0.00531 -0.00519 -3.14004 D36 0.00643 -0.00018 0.00013 -0.00175 -0.00165 0.00478 D37 -1.76304 0.00501 0.01760 0.00202 0.01897 -1.74407 D38 0.21844 -0.00073 0.00210 -0.03371 -0.03113 0.18732 D39 -0.44234 -0.00012 -0.00634 0.04513 0.03871 -0.40363 D40 -2.61566 0.00593 -0.00695 0.05053 0.04332 -2.57234 D41 1.81500 -0.00261 -0.00488 0.03016 0.02527 1.84027 D42 0.13308 0.00020 0.00316 0.00473 0.00754 0.14063 D43 -1.94513 -0.00225 0.00440 -0.00951 -0.00547 -1.95060 D44 2.33457 -0.00049 0.00349 -0.00154 0.00161 2.33618 D45 2.28798 -0.00179 -0.01310 0.01402 0.00139 2.28937 D46 0.20977 -0.00423 -0.01185 -0.00022 -0.01163 0.19814 D47 -1.79372 -0.00248 -0.01276 0.00775 -0.00455 -1.79827 Item Value Threshold Converged? Maximum Force 0.036398 0.000450 NO RMS Force 0.005931 0.000300 NO Maximum Displacement 0.087723 0.001800 NO RMS Displacement 0.015015 0.001200 NO Predicted change in Energy=-1.018810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.273171 0.069941 -0.046522 2 6 0 -4.880416 0.060197 -0.092993 3 6 0 -4.143966 1.264136 -0.117764 4 6 0 -4.826747 2.492338 -0.047001 5 6 0 -6.234593 2.485996 0.003695 6 6 0 -6.954260 1.291955 -0.004910 7 1 0 -6.829490 -0.863364 -0.031754 8 1 0 -4.347146 -0.890661 -0.101712 9 1 0 -6.778425 3.430758 0.037745 10 1 0 -8.041345 1.307679 0.017544 11 8 0 -2.772755 3.883304 -0.336320 12 16 0 -1.613581 2.765597 -0.366083 13 8 0 -0.650867 2.707904 0.745895 14 6 0 -4.172439 3.845503 0.029399 15 1 0 -4.571394 4.617711 -0.686503 16 1 0 -4.294685 4.343487 1.030878 17 6 0 -2.658430 1.136539 -0.090970 18 1 0 -2.368306 0.760388 0.926025 19 1 0 -2.268755 0.426796 -0.857150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393564 0.000000 3 C 2.442272 1.411538 0.000000 4 C 2.821374 2.433168 1.407010 0.000000 5 C 2.416885 2.779865 2.424545 1.408774 0.000000 6 C 1.399618 2.413672 2.812697 2.443155 1.394177 7 H 1.086631 2.157686 3.427200 3.907935 3.401966 8 H 2.152992 1.090222 2.164415 3.417264 3.869804 9 H 3.399628 3.870427 3.414499 2.167224 1.090636 10 H 2.159291 3.399985 3.899970 3.426547 2.157075 11 O 5.184461 4.372367 2.964461 2.497473 3.748654 12 S 5.392630 4.250408 2.952777 3.240511 4.644207 13 O 6.260757 5.059957 3.877127 4.255951 5.637207 14 C 4.321308 3.852888 2.585715 1.504995 2.470101 15 H 4.897738 4.606374 3.428210 2.234139 2.790486 16 H 4.830983 4.466849 3.290060 2.207185 2.875521 17 C 3.769080 2.468955 1.491247 2.557679 3.823473 18 H 4.082957 2.799886 2.120431 3.160753 4.333197 19 H 4.101197 2.745743 2.182716 3.386167 4.550740 6 7 8 9 10 6 C 0.000000 7 H 2.159094 0.000000 8 H 3.401504 2.483480 0.000000 9 H 2.146443 4.294988 4.960366 0.000000 10 H 1.087430 2.486855 4.300468 2.470393 0.000000 11 O 4.930508 6.251458 5.032345 4.048470 5.875126 12 S 5.552019 6.362927 4.572799 5.223133 6.602184 13 O 6.503951 7.178724 5.227866 6.210552 7.557134 14 C 3.776283 5.407133 4.741198 2.638796 4.626999 15 H 4.147683 5.964049 5.543864 2.608520 4.846912 16 H 4.178283 5.887761 5.355541 2.826367 4.927518 17 C 4.299502 4.626107 2.638450 4.717453 5.386728 18 H 4.709584 4.843148 2.774529 5.231545 5.771328 19 H 4.840328 4.811040 2.574120 5.491971 5.904561 11 12 13 14 15 11 O 0.000000 12 S 1.610540 0.000000 13 O 2.656156 1.471952 0.000000 14 C 1.447168 2.805416 3.769478 0.000000 15 H 1.974103 3.504518 4.590169 1.126049 0.000000 16 H 2.096967 3.410214 4.004218 1.125119 1.761012 17 C 2.760070 1.954795 2.683252 3.105672 4.016547 18 H 3.392595 2.502002 2.602856 3.684667 4.725757 19 H 3.531675 2.477980 3.223471 4.012174 4.784876 16 17 18 19 16 H 0.000000 17 C 3.770994 0.000000 18 H 4.069464 1.122470 0.000000 19 H 4.796823 1.114726 1.816840 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 3.062993 -0.978545 -0.012657 2 6 0 1.773546 -1.502312 0.058175 3 6 0 0.643657 -0.656443 0.075403 4 6 0 0.821937 0.735394 -0.027955 5 6 0 2.131319 1.249718 -0.103000 6 6 0 3.242284 0.407564 -0.086739 7 1 0 3.925394 -1.639573 -0.021326 8 1 0 1.630732 -2.582603 0.092222 9 1 0 2.285952 2.327697 -0.162452 10 1 0 4.245861 0.824224 -0.128349 11 8 0 -1.598308 1.272904 0.273488 12 16 0 -2.260390 -0.193641 0.342272 13 8 0 -3.144122 -0.628325 -0.751670 14 6 0 -0.287963 1.748019 -0.115816 15 1 0 -0.196524 2.628706 0.579897 16 1 0 -0.368874 2.233576 -1.127537 17 6 0 -0.689010 -1.325633 0.076595 18 1 0 -0.829122 -1.804885 -0.928704 19 1 0 -0.780325 -2.112077 0.861313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3469508 0.6533919 0.5302063 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 337.1068199110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002378 0.000446 0.001138 Ang= 0.31 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) = -0.625997658248E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.002678021 0.001149391 0.000289610 2 6 -0.000782032 0.000545520 -0.002351887 3 6 0.009816926 0.005599050 0.003634924 4 6 0.001330475 0.004133018 0.000516942 5 6 -0.000780233 0.000227262 -0.002420141 6 6 0.000781260 0.001548771 -0.000651912 7 1 -0.000217497 -0.001064743 -0.000195894 8 1 -0.000418714 0.000325731 -0.000676356 9 1 0.000479012 -0.000024989 0.000621053 10 1 -0.000432207 0.000300852 0.000579558 11 8 -0.017662882 0.012161004 0.000239091 12 16 -0.007973615 -0.037581413 0.015288318 13 8 -0.013236207 0.001482136 -0.009102407 14 6 0.010182858 0.003854861 0.000752860 15 1 -0.000988252 -0.009630080 -0.000039534 16 1 0.006157651 -0.010049754 -0.004037020 17 6 0.013306064 0.019969345 -0.000847018 18 1 0.001695234 0.001972836 -0.008465107 19 1 -0.003935861 0.005081202 0.006864919 ------------------------------------------------------------------- Cartesian Forces: Max 0.037581413 RMS 0.008088876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035257593 RMS 0.005284176 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.56D-03 DEPred=-1.02D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 3.7920D+00 3.5063D-01 Trust test= 1.53D+00 RLast= 1.17D-01 DXMaxT set to 2.25D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.01695 0.01830 0.01950 0.02024 Eigenvalues --- 0.02041 0.02123 0.02154 0.02206 0.02291 Eigenvalues --- 0.03166 0.04500 0.05052 0.06613 0.07330 Eigenvalues --- 0.07852 0.09894 0.10495 0.12352 0.12851 Eigenvalues --- 0.15009 0.15999 0.16005 0.16015 0.16164 Eigenvalues --- 0.22001 0.22225 0.22764 0.24325 0.24618 Eigenvalues --- 0.27249 0.33659 0.33684 0.33692 0.33803 Eigenvalues --- 0.36706 0.37208 0.37448 0.38380 0.39709 Eigenvalues --- 0.40920 0.40970 0.42367 0.43470 0.46072 Eigenvalues --- 0.48458 0.49227 0.56453 0.63812 0.96370 Eigenvalues --- 1.09964 RFO step: Lambda=-7.42008800D-03 EMin= 2.88539513D-03 Quartic linear search produced a step of 1.19715. Iteration 1 RMS(Cart)= 0.06765886 RMS(Int)= 0.00504722 Iteration 2 RMS(Cart)= 0.00471549 RMS(Int)= 0.00046428 Iteration 3 RMS(Cart)= 0.00002320 RMS(Int)= 0.00046401 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63345 -0.00150 -0.00046 -0.00462 -0.00504 2.62842 R2 2.64490 0.00060 0.00224 0.00291 0.00529 2.65018 R3 2.05344 0.00102 0.00141 0.00131 0.00273 2.05616 R4 2.66742 -0.00115 0.00075 0.00128 0.00194 2.66936 R5 2.06022 -0.00048 -0.00046 -0.00151 -0.00197 2.05825 R6 2.65886 -0.00499 -0.00939 0.00003 -0.00950 2.64936 R7 2.81805 -0.00986 -0.00788 -0.00188 -0.00971 2.80834 R8 2.66220 -0.00108 -0.00088 0.00214 0.00122 2.66342 R9 2.84403 -0.01160 -0.00949 -0.01348 -0.02305 2.82098 R10 2.63461 -0.00212 -0.00071 -0.00536 -0.00597 2.62864 R11 2.06100 -0.00024 -0.00027 -0.00069 -0.00096 2.06004 R12 2.05494 0.00045 0.00064 0.00037 0.00101 2.05595 R13 3.04348 0.00542 0.01049 0.01843 0.02893 3.07241 R14 2.73475 -0.01769 -0.00924 0.00131 -0.00803 2.72672 R15 2.78159 -0.01559 -0.00217 0.00964 0.00747 2.78906 R16 3.69403 -0.03526 -0.00099 -0.05314 -0.05402 3.64001 R17 2.12792 -0.00623 -0.00320 -0.00817 -0.01136 2.11656 R18 2.12617 -0.00871 -0.00748 -0.01872 -0.02620 2.09996 R19 2.12116 -0.00789 -0.00787 -0.00904 -0.01690 2.10426 R20 2.10653 -0.00933 -0.00809 -0.01243 -0.02052 2.08600 A1 2.08683 0.00039 0.00060 0.00261 0.00316 2.09000 A2 2.10147 -0.00057 -0.00082 -0.00300 -0.00380 2.09768 A3 2.09482 0.00018 0.00025 0.00038 0.00065 2.09547 A4 2.11303 0.00008 -0.00085 -0.00248 -0.00363 2.10941 A5 2.08888 -0.00024 0.00037 -0.00171 -0.00121 2.08767 A6 2.08123 0.00015 0.00046 0.00413 0.00472 2.08595 A7 2.08342 -0.00113 -0.00067 0.00074 -0.00003 2.08340 A8 2.03358 -0.00043 0.00309 0.00043 0.00408 2.03766 A9 2.16181 0.00156 -0.00039 -0.00177 -0.00291 2.15890 A10 2.07468 0.00266 0.00517 0.00116 0.00624 2.08092 A11 2.18515 -0.00184 -0.01044 -0.00413 -0.01549 2.16966 A12 2.02271 -0.00081 0.00572 0.00363 0.00988 2.03259 A13 2.11705 -0.00097 -0.00249 -0.00191 -0.00458 2.11247 A14 2.08924 0.00009 -0.00023 -0.00179 -0.00194 2.08731 A15 2.07681 0.00088 0.00269 0.00366 0.00643 2.08324 A16 2.09066 -0.00099 -0.00113 0.00064 -0.00050 2.09016 A17 2.09406 0.00081 0.00091 0.00085 0.00174 2.09580 A18 2.09846 0.00018 0.00022 -0.00151 -0.00131 2.09715 A19 2.32220 -0.01048 0.00993 -0.05107 -0.04156 2.28065 A20 2.07599 -0.00300 0.01672 -0.17265 -0.15610 1.91989 A21 1.76302 0.00810 -0.01973 0.02659 0.00557 1.76859 A22 1.78299 -0.00357 -0.04433 0.06110 0.01476 1.79775 A23 2.01656 0.00355 0.01629 0.00243 0.01759 2.03415 A24 2.01560 -0.00686 -0.02045 -0.02334 -0.04353 1.97207 A25 1.97785 -0.00205 0.00042 0.02908 0.02960 2.00745 A26 1.73563 0.00133 0.01626 0.00720 0.02404 1.75967 A27 1.89491 -0.00218 -0.03402 -0.05749 -0.09051 1.80440 A28 1.79659 0.00692 0.02202 0.04042 0.06307 1.85966 A29 2.04724 -0.00165 0.01743 -0.01257 0.00458 2.05182 A30 1.87804 0.00246 0.00628 0.01100 0.01685 1.89489 A31 1.97182 0.00043 -0.01356 -0.02282 -0.03590 1.93592 A32 1.84277 -0.00069 -0.00411 -0.00839 -0.01247 1.83030 A33 1.82040 0.00062 -0.00150 0.03828 0.03697 1.85737 A34 1.89550 -0.00137 -0.00551 -0.00489 -0.01036 1.88513 D1 -0.01567 0.00007 0.00525 0.00515 0.01040 -0.00527 D2 3.11651 -0.00012 0.00358 -0.00279 0.00074 3.11725 D3 3.13738 0.00021 0.00284 0.00585 0.00869 -3.13711 D4 -0.01362 0.00002 0.00117 -0.00208 -0.00096 -0.01459 D5 -0.01157 0.00045 0.00439 0.00839 0.01280 0.00123 D6 3.12680 0.00043 0.00016 0.00299 0.00309 3.12989 D7 3.11860 0.00030 0.00679 0.00767 0.01447 3.13308 D8 -0.02621 0.00028 0.00256 0.00227 0.00477 -0.02145 D9 0.03928 -0.00091 -0.01527 -0.02049 -0.03573 0.00355 D10 3.08438 -0.00080 0.00510 -0.02714 -0.02234 3.06204 D11 -3.09294 -0.00072 -0.01360 -0.01257 -0.02605 -3.11899 D12 -0.04784 -0.00061 0.00677 -0.01921 -0.01266 -0.06050 D13 -0.03514 0.00116 0.01530 0.02188 0.03729 0.00215 D14 3.06639 0.00141 0.02801 0.04284 0.07075 3.13713 D15 -3.07273 0.00117 -0.00689 0.02889 0.02250 -3.05023 D16 0.02880 0.00142 0.00582 0.04986 0.05595 0.08475 D17 3.00171 -0.00102 -0.01897 -0.06454 -0.08339 2.91831 D18 -1.20900 -0.00111 -0.00853 -0.07514 -0.08366 -1.29266 D19 0.88317 -0.00091 -0.01946 -0.08775 -0.10711 0.77605 D20 -0.24117 -0.00108 0.00241 -0.07136 -0.06917 -0.31034 D21 1.83131 -0.00117 0.01285 -0.08195 -0.06943 1.76187 D22 -2.35971 -0.00097 0.00192 -0.09456 -0.09289 -2.45260 D23 0.00850 -0.00065 -0.00598 -0.00872 -0.01471 -0.00621 D24 -3.11939 -0.00063 -0.00372 -0.00510 -0.00877 -3.12817 D25 -3.09670 -0.00084 -0.01706 -0.02759 -0.04500 3.14148 D26 0.05859 -0.00083 -0.01479 -0.02397 -0.03906 0.01952 D27 0.28389 0.00173 -0.02876 0.05130 0.02327 0.30716 D28 2.29833 0.00102 -0.00990 0.04515 0.03521 2.33354 D29 -1.91844 0.00355 0.00465 0.10425 0.10943 -1.80901 D30 -2.89671 0.00205 -0.01638 0.07167 0.05583 -2.84088 D31 -0.88226 0.00133 0.00247 0.06551 0.06776 -0.81450 D32 1.18416 0.00387 0.01702 0.12462 0.14198 1.32614 D33 0.01515 -0.00015 -0.00394 -0.00660 -0.01061 0.00454 D34 -3.12321 -0.00013 0.00029 -0.00119 -0.00091 -3.12412 D35 -3.14004 -0.00017 -0.00621 -0.01024 -0.01661 3.12654 D36 0.00478 -0.00015 -0.00197 -0.00483 -0.00690 -0.00212 D37 -1.74407 0.00101 0.02270 0.07221 0.09299 -1.65108 D38 0.18732 0.00080 -0.03726 0.09227 0.05514 0.24246 D39 -0.40363 -0.00128 0.04634 -0.12807 -0.08180 -0.48543 D40 -2.57234 0.00434 0.05186 -0.10569 -0.05437 -2.62671 D41 1.84027 -0.00314 0.03026 -0.13670 -0.10534 1.73493 D42 0.14063 -0.00047 0.00903 0.00598 0.01380 0.15443 D43 -1.95060 -0.00208 -0.00655 0.00595 -0.00120 -1.95180 D44 2.33618 -0.00053 0.00192 -0.00133 0.00006 2.33624 D45 2.28937 -0.00196 0.00166 -0.14899 -0.14791 2.14146 D46 0.19814 -0.00357 -0.01392 -0.14902 -0.16291 0.03523 D47 -1.79827 -0.00202 -0.00545 -0.15631 -0.16165 -1.95992 Item Value Threshold Converged? Maximum Force 0.035258 0.000450 NO RMS Force 0.005284 0.000300 NO Maximum Displacement 0.339308 0.001800 NO RMS Displacement 0.068728 0.001200 NO Predicted change in Energy=-5.308185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.269645 0.075789 -0.077786 2 6 0 -4.879898 0.060259 -0.132197 3 6 0 -4.140332 1.263502 -0.107891 4 6 0 -4.820039 2.486785 -0.023484 5 6 0 -6.228119 2.488884 0.037977 6 6 0 -6.949020 1.299610 0.008715 7 1 0 -6.828255 -0.857822 -0.093011 8 1 0 -4.353591 -0.892299 -0.176336 9 1 0 -6.763264 3.437137 0.091014 10 1 0 -8.036350 1.318633 0.040587 11 8 0 -2.777386 3.865866 -0.425480 12 16 0 -1.621080 2.723028 -0.409363 13 8 0 -0.799704 2.853082 0.809949 14 6 0 -4.150602 3.820502 0.015235 15 1 0 -4.618691 4.565237 -0.678121 16 1 0 -4.115131 4.299623 1.017267 17 6 0 -2.660147 1.138090 -0.064989 18 1 0 -2.360992 0.817083 0.958437 19 1 0 -2.308527 0.373215 -0.779024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390898 0.000000 3 C 2.438348 1.412566 0.000000 4 C 2.813753 2.429697 1.401980 0.000000 5 C 2.416226 2.782962 2.425220 1.409422 0.000000 6 C 1.402415 2.416011 2.811339 2.437823 1.391017 7 H 1.088075 2.154183 3.424203 3.901815 3.402611 8 H 2.148993 1.089180 2.167404 3.414549 3.871974 9 H 3.401590 3.873009 3.412334 2.166195 1.090127 10 H 2.163312 3.402432 3.899236 3.422475 2.153879 11 O 5.165408 4.357661 2.954790 2.497178 3.744119 12 S 5.359754 4.217470 2.927069 3.230797 4.634624 13 O 6.198522 5.033436 3.811691 4.122121 5.495113 14 C 4.303704 3.833150 2.559984 1.492799 2.467752 15 H 4.820912 4.545447 3.384590 2.188391 2.722921 16 H 4.866399 4.458514 3.238001 2.206001 2.950000 17 C 3.762596 2.468509 1.486108 2.546731 3.816500 18 H 4.111064 2.847307 2.121885 3.130334 4.312405 19 H 4.033690 2.669884 2.144421 3.368340 4.528438 6 7 8 9 10 6 C 0.000000 7 H 2.163203 0.000000 8 H 3.402199 2.476306 0.000000 9 H 2.147161 4.299392 4.962058 0.000000 10 H 1.087963 2.492850 4.300928 2.472115 0.000000 11 O 4.916983 6.231637 5.018628 4.042004 5.861937 12 S 5.530628 6.327498 4.537786 5.215590 6.582588 13 O 6.392913 7.136495 5.256495 6.035067 7.437438 14 C 3.766442 5.391499 4.721059 2.641725 4.621583 15 H 4.070196 5.885075 5.486963 2.542316 4.768372 16 H 4.248315 5.932369 5.332692 2.935035 5.021569 17 C 4.292547 4.621426 2.646249 4.705903 5.380270 18 H 4.710075 4.885416 2.860096 5.195874 5.770935 19 H 4.797178 4.734344 2.479323 5.476246 5.862895 11 12 13 14 15 11 O 0.000000 12 S 1.625848 0.000000 13 O 2.542291 1.475905 0.000000 14 C 1.442917 2.789841 3.577148 0.000000 15 H 1.985787 3.528687 4.441901 1.120035 0.000000 16 H 2.014753 3.277379 3.623192 1.111253 1.788425 17 C 2.753989 1.926209 2.677304 3.069728 3.994642 18 H 3.373972 2.459872 2.570011 3.621169 4.671636 19 H 3.541671 2.476056 3.309248 3.988469 4.787493 16 17 18 19 16 H 0.000000 17 C 3.644660 0.000000 18 H 3.899814 1.113526 0.000000 19 H 4.680509 1.103865 1.794030 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 3.061289 -0.939238 0.005746 2 6 0 1.783898 -1.484978 0.076726 3 6 0 0.639781 -0.656896 0.051848 4 6 0 0.798558 0.732330 -0.050083 5 6 0 2.097971 1.272599 -0.128225 6 6 0 3.219536 0.450333 -0.098279 7 1 0 3.934927 -1.587630 0.021596 8 1 0 1.662834 -2.565867 0.134479 9 1 0 2.228775 2.352792 -0.194946 10 1 0 4.216413 0.883789 -0.143168 11 8 0 -1.613214 1.228974 0.365362 12 16 0 -2.243852 -0.269570 0.371798 13 8 0 -3.062111 -0.478139 -0.838675 14 6 0 -0.330854 1.707617 -0.091215 15 1 0 -0.178113 2.582869 0.590754 16 1 0 -0.555071 2.124903 -1.096442 17 6 0 -0.679851 -1.339898 0.027447 18 1 0 -0.841426 -1.762922 -0.989845 19 1 0 -0.706078 -2.172707 0.751506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3675379 0.6617394 0.5410333 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 338.4664921371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012078 0.000208 -0.004555 Ang= -1.48 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) = -0.680722971579E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-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 0.000131951 0.000995055 0.000241905 2 6 -0.000476595 0.000427473 -0.000654754 3 6 0.005790750 0.002633969 0.003493240 4 6 -0.000487571 -0.000441313 0.000105195 5 6 -0.000368746 0.000928094 -0.002529075 6 6 -0.000038851 -0.000639200 -0.000920338 7 1 -0.000342360 -0.000273151 -0.000197716 8 1 0.000087908 0.000095569 -0.000573255 9 1 0.000124998 0.000114865 0.000800529 10 1 -0.000200136 -0.000183466 0.000735465 11 8 -0.014523695 0.008873085 -0.010824202 12 16 -0.009863809 -0.026630881 0.022496959 13 8 -0.006706244 -0.003679803 -0.011690713 14 6 0.014946207 0.007415675 0.001039232 15 1 0.000478987 -0.004321406 0.000319533 16 1 -0.003331059 -0.005383947 0.002432420 17 6 0.012293660 0.018560724 -0.003354089 18 1 0.000979495 -0.000482644 -0.002765279 19 1 0.001505110 0.001991301 0.001844944 ------------------------------------------------------------------- Cartesian Forces: Max 0.026630881 RMS 0.007071055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029304007 RMS 0.003987818 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -5.47D-03 DEPred=-5.31D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 3.7920D+00 1.5359D+00 Trust test= 1.03D+00 RLast= 5.12D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.01692 0.01829 0.01937 0.02020 Eigenvalues --- 0.02028 0.02123 0.02154 0.02205 0.02286 Eigenvalues --- 0.03526 0.04650 0.05487 0.06591 0.06817 Eigenvalues --- 0.07936 0.09289 0.10414 0.12122 0.12907 Eigenvalues --- 0.15466 0.15996 0.16000 0.16017 0.16271 Eigenvalues --- 0.22001 0.22110 0.22691 0.24219 0.24613 Eigenvalues --- 0.27821 0.33549 0.33671 0.33685 0.33763 Eigenvalues --- 0.34541 0.37047 0.37354 0.37631 0.39510 Eigenvalues --- 0.40829 0.40872 0.40941 0.42603 0.46132 Eigenvalues --- 0.48460 0.49990 0.51905 0.57009 0.88847 Eigenvalues --- 1.09666 RFO step: Lambda=-4.80497063D-03 EMin= 4.88659503D-03 Quartic linear search produced a step of 0.23923. Iteration 1 RMS(Cart)= 0.02967360 RMS(Int)= 0.00070346 Iteration 2 RMS(Cart)= 0.00074242 RMS(Int)= 0.00023930 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00023930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62842 0.00027 -0.00121 -0.00304 -0.00426 2.62416 R2 2.65018 -0.00070 0.00126 0.00098 0.00223 2.65241 R3 2.05616 0.00041 0.00065 0.00244 0.00309 2.05926 R4 2.66936 0.00002 0.00046 0.00266 0.00312 2.67249 R5 2.05825 -0.00002 -0.00047 -0.00069 -0.00116 2.05710 R6 2.64936 -0.00060 -0.00227 -0.00458 -0.00685 2.64251 R7 2.80834 -0.00404 -0.00232 -0.01130 -0.01364 2.79469 R8 2.66342 0.00034 0.00029 0.00287 0.00318 2.66660 R9 2.82098 -0.00145 -0.00551 -0.00634 -0.01185 2.80913 R10 2.62864 0.00009 -0.00143 -0.00310 -0.00452 2.62412 R11 2.06004 0.00008 -0.00023 -0.00022 -0.00045 2.05959 R12 2.05595 0.00022 0.00024 0.00103 0.00127 2.05722 R13 3.07241 0.00756 0.00692 0.00862 0.01556 3.08797 R14 2.72672 -0.01003 -0.00192 -0.01821 -0.02018 2.70654 R15 2.78906 -0.01371 0.00179 -0.01849 -0.01670 2.77236 R16 3.64001 -0.02930 -0.01292 -0.08200 -0.09488 3.54512 R17 2.11656 -0.00327 -0.00272 -0.01418 -0.01690 2.09966 R18 2.09996 -0.00023 -0.00627 -0.00934 -0.01561 2.08435 R19 2.10426 -0.00214 -0.00404 -0.01213 -0.01617 2.08809 R20 2.08600 -0.00209 -0.00491 -0.00843 -0.01334 2.07266 A1 2.09000 0.00034 0.00076 0.00255 0.00323 2.09323 A2 2.09768 -0.00003 -0.00091 -0.00063 -0.00151 2.09617 A3 2.09547 -0.00031 0.00016 -0.00188 -0.00170 2.09377 A4 2.10941 0.00053 -0.00087 0.00055 -0.00039 2.10901 A5 2.08767 -0.00013 -0.00029 -0.00032 -0.00058 2.08709 A6 2.08595 -0.00040 0.00113 -0.00011 0.00105 2.08700 A7 2.08340 -0.00120 -0.00001 -0.00441 -0.00471 2.07869 A8 2.03766 -0.00018 0.00098 0.00306 0.00381 2.04147 A9 2.15890 0.00144 -0.00070 0.00449 0.00339 2.16229 A10 2.08092 0.00103 0.00149 0.00524 0.00663 2.08755 A11 2.16966 0.00030 -0.00371 -0.00753 -0.01141 2.15825 A12 2.03259 -0.00133 0.00236 0.00238 0.00467 2.03727 A13 2.11247 -0.00023 -0.00110 -0.00229 -0.00344 2.10903 A14 2.08731 -0.00004 -0.00046 -0.00197 -0.00244 2.08487 A15 2.08324 0.00027 0.00154 0.00450 0.00603 2.08927 A16 2.09016 -0.00048 -0.00012 -0.00161 -0.00179 2.08837 A17 2.09580 0.00009 0.00042 -0.00031 0.00013 2.09593 A18 2.09715 0.00039 -0.00031 0.00198 0.00169 2.09884 A19 2.28065 -0.00884 -0.00994 -0.02190 -0.03175 2.24890 A20 1.91989 0.00086 -0.03734 0.09411 0.05703 1.97693 A21 1.76859 0.00975 0.00133 0.02231 0.02330 1.79189 A22 1.79775 -0.00307 0.00353 -0.02048 -0.01831 1.77944 A23 2.03415 -0.00093 0.00421 0.01033 0.01435 2.04849 A24 1.97207 -0.00210 -0.01041 -0.03377 -0.04419 1.92788 A25 2.00745 -0.00506 0.00708 -0.02773 -0.02056 1.98689 A26 1.75967 -0.00005 0.00575 0.00973 0.01575 1.77542 A27 1.80440 0.00599 -0.02165 0.00013 -0.02140 1.78299 A28 1.85966 0.00360 0.01509 0.05183 0.06707 1.92673 A29 2.05182 -0.00290 0.00110 0.00234 0.00338 2.05520 A30 1.89489 0.00201 0.00403 0.02277 0.02646 1.92134 A31 1.93592 0.00231 -0.00859 -0.01627 -0.02464 1.91128 A32 1.83030 0.00062 -0.00298 0.00934 0.00608 1.83638 A33 1.85737 -0.00083 0.00884 0.00307 0.01187 1.86924 A34 1.88513 -0.00132 -0.00248 -0.02290 -0.02522 1.85991 D1 -0.00527 0.00015 0.00249 0.00685 0.00937 0.00410 D2 3.11725 0.00023 0.00018 0.01401 0.01421 3.13146 D3 -3.13711 0.00014 0.00208 0.00217 0.00426 -3.13285 D4 -0.01459 0.00022 -0.00023 0.00933 0.00910 -0.00548 D5 0.00123 0.00028 0.00306 0.00988 0.01294 0.01417 D6 3.12989 0.00041 0.00074 0.01552 0.01622 -3.13707 D7 3.13308 0.00029 0.00346 0.01455 0.01805 -3.13206 D8 -0.02145 0.00043 0.00114 0.02020 0.02133 -0.00012 D9 0.00355 -0.00060 -0.00855 -0.02309 -0.03155 -0.02799 D10 3.06204 0.00018 -0.00534 0.01736 0.01192 3.07396 D11 -3.11899 -0.00068 -0.00623 -0.03024 -0.03637 3.12783 D12 -0.06050 0.00010 -0.00303 0.01021 0.00710 -0.05340 D13 0.00215 0.00061 0.00892 0.02236 0.03124 0.03339 D14 3.13713 0.00105 0.01693 0.03843 0.05522 -3.09083 D15 -3.05023 -0.00014 0.00538 -0.02095 -0.01541 -3.06564 D16 0.08475 0.00031 0.01339 -0.00489 0.00857 0.09333 D17 2.91831 -0.00084 -0.01995 -0.02559 -0.04566 2.87265 D18 -1.29266 -0.00040 -0.02001 0.00597 -0.01398 -1.30664 D19 0.77605 0.00059 -0.02563 -0.01757 -0.04335 0.73270 D20 -0.31034 -0.00016 -0.01655 0.01632 -0.00033 -0.31067 D21 1.76187 0.00027 -0.01661 0.04788 0.03136 1.79323 D22 -2.45260 0.00126 -0.02222 0.02434 0.00198 -2.45062 D23 -0.00621 -0.00018 -0.00352 -0.00593 -0.00941 -0.01562 D24 -3.12817 -0.00051 -0.00210 -0.02051 -0.02252 3.13250 D25 3.14148 -0.00060 -0.01077 -0.02072 -0.03170 3.10978 D26 0.01952 -0.00093 -0.00935 -0.03529 -0.04481 -0.02528 D27 0.30716 0.00256 0.00557 -0.01179 -0.00598 0.30118 D28 2.33354 0.00022 0.00842 -0.01726 -0.00891 2.32463 D29 -1.80901 -0.00067 0.02618 0.00331 0.02955 -1.77946 D30 -2.84088 0.00300 0.01336 0.00388 0.01737 -2.82350 D31 -0.81450 0.00066 0.01621 -0.00159 0.01444 -0.80006 D32 1.32614 -0.00023 0.03397 0.01898 0.05290 1.37904 D33 0.00454 -0.00027 -0.00254 -0.01038 -0.01299 -0.00845 D34 -3.12412 -0.00040 -0.00022 -0.01601 -0.01626 -3.14038 D35 3.12654 0.00006 -0.00397 0.00409 0.00006 3.12660 D36 -0.00212 -0.00007 -0.00165 -0.00154 -0.00321 -0.00533 D37 -1.65108 0.00086 0.02225 -0.03261 -0.01178 -1.66286 D38 0.24246 0.00212 0.01319 -0.01405 -0.00060 0.24187 D39 -0.48543 -0.00174 -0.01957 0.02624 0.00636 -0.47907 D40 -2.62671 0.00142 -0.01301 0.05565 0.04233 -2.58438 D41 1.73493 -0.00415 -0.02520 -0.00290 -0.02802 1.70691 D42 0.15443 -0.00114 0.00330 -0.00929 -0.00623 0.14820 D43 -1.95180 -0.00240 -0.00029 -0.04716 -0.04753 -1.99933 D44 2.33624 -0.00084 0.00001 -0.02683 -0.02686 2.30938 D45 2.14146 0.00213 -0.03538 0.09295 0.05720 2.19866 D46 0.03523 0.00087 -0.03897 0.05508 0.01590 0.05112 D47 -1.95992 0.00243 -0.03867 0.07541 0.03657 -1.92334 Item Value Threshold Converged? Maximum Force 0.029304 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.126448 0.001800 NO RMS Displacement 0.029764 0.001200 NO Predicted change in Energy=-2.781546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.258391 0.084697 -0.091994 2 6 0 -4.870416 0.074053 -0.133738 3 6 0 -4.134027 1.279847 -0.072052 4 6 0 -4.823022 2.494659 -0.001926 5 6 0 -6.233279 2.494492 0.046952 6 6 0 -6.946763 1.303829 0.007707 7 1 0 -6.813577 -0.852121 -0.132150 8 1 0 -4.342097 -0.875297 -0.201531 9 1 0 -6.767446 3.442397 0.110196 10 1 0 -8.034710 1.314834 0.044870 11 8 0 -2.793445 3.875745 -0.440216 12 16 0 -1.653546 2.705777 -0.395116 13 8 0 -0.786918 2.786168 0.785893 14 6 0 -4.154030 3.822131 0.003897 15 1 0 -4.652265 4.511262 -0.711214 16 1 0 -4.090670 4.285053 1.003038 17 6 0 -2.660138 1.164374 -0.034257 18 1 0 -2.331185 0.830865 0.966500 19 1 0 -2.334845 0.393441 -0.743361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388644 0.000000 3 C 2.437561 1.414218 0.000000 4 C 2.806477 2.424656 1.398356 0.000000 5 C 2.413929 2.783626 2.428247 1.411103 0.000000 6 C 1.403595 2.417349 2.813969 2.434840 1.388625 7 H 1.089712 2.152598 3.424747 3.896178 3.401271 8 H 2.146105 1.088568 2.169033 3.409946 3.872182 9 H 3.402083 3.873496 3.412438 2.166002 1.089889 10 H 2.165012 3.403556 3.902591 3.421858 2.153312 11 O 5.147734 4.342880 2.944723 2.493729 3.738669 12 S 5.307216 4.164438 2.879311 3.200742 4.605868 13 O 6.164873 4.987609 3.769379 4.122593 5.503994 14 C 4.290215 3.818408 2.543497 1.486528 2.467337 15 H 4.749479 4.479944 3.334537 2.144513 2.672411 16 H 4.851917 4.430890 3.192015 2.179863 2.951437 17 C 3.757188 2.466581 1.478888 2.539443 3.813547 18 H 4.135230 2.868969 2.128478 3.148859 4.340456 19 H 3.989213 2.627312 2.115048 3.340040 4.498533 6 7 8 9 10 6 C 0.000000 7 H 2.164583 0.000000 8 H 3.402448 2.472562 0.000000 9 H 2.148518 4.301598 4.962053 0.000000 10 H 1.088636 2.493631 4.300322 2.477246 0.000000 11 O 4.905654 6.213621 5.002769 4.035273 5.853583 12 S 5.490526 6.273254 4.482173 5.191332 6.545805 13 O 6.383307 7.099337 5.198138 6.054248 7.432660 14 C 3.760481 5.379622 4.705677 2.642999 4.620378 15 H 4.008640 5.811408 5.419501 2.508222 4.714843 16 H 4.246840 5.923971 5.305036 2.944888 5.029487 17 C 4.289098 4.618105 2.649004 4.698961 5.377259 18 H 4.737779 4.912364 2.884278 5.218598 5.797743 19 H 4.760536 4.688715 2.435639 5.447261 5.827412 11 12 13 14 15 11 O 0.000000 12 S 1.634084 0.000000 13 O 2.591654 1.467068 0.000000 14 C 1.432237 2.767287 3.608626 0.000000 15 H 1.983062 3.514543 4.489787 1.111091 0.000000 16 H 1.983257 3.223123 3.634362 1.102993 1.818026 17 C 2.744833 1.875999 2.609946 3.049072 3.953290 18 H 3.385828 2.414226 2.498117 3.632773 4.663417 19 H 3.525430 2.435640 3.234168 3.952689 4.725243 16 17 18 19 16 H 0.000000 17 C 3.586229 0.000000 18 H 3.876665 1.104968 0.000000 19 H 4.612751 1.096805 1.764930 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 3.034179 -0.959948 0.030163 2 6 0 1.751953 -1.489299 0.093522 3 6 0 0.616537 -0.649010 0.024534 4 6 0 0.798918 0.733819 -0.075072 5 6 0 2.105792 1.261359 -0.145741 6 6 0 3.214109 0.426055 -0.099068 7 1 0 3.900552 -1.619300 0.076257 8 1 0 1.618914 -2.565896 0.184194 9 1 0 2.244832 2.338901 -0.231932 10 1 0 4.218129 0.843357 -0.153214 11 8 0 -1.596705 1.261873 0.373070 12 16 0 -2.214850 -0.250754 0.363754 13 8 0 -3.058378 -0.524957 -0.804819 14 6 0 -0.319191 1.713279 -0.091141 15 1 0 -0.109762 2.553211 0.605405 16 1 0 -0.560075 2.098426 -1.096244 17 6 0 -0.706681 -1.309335 0.011328 18 1 0 -0.895024 -1.761960 -0.978930 19 1 0 -0.712991 -2.131515 0.737249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3720338 0.6703415 0.5459832 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 339.3253482354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004674 -0.000594 0.002822 Ang= 0.63 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) = -0.709373227097E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 -0.001571160 -0.000183784 0.000009284 2 6 0.000110426 0.000168982 0.000411462 3 6 -0.001477190 -0.000250846 0.001446689 4 6 -0.002362500 -0.005097500 -0.000567072 5 6 0.000790266 0.001221127 -0.000932981 6 6 -0.000869756 -0.001323721 -0.000429662 7 1 -0.000117972 0.000349314 -0.000047952 8 1 0.000377710 -0.000182856 -0.000013910 9 1 -0.000149833 0.000080008 0.000247584 10 1 0.000104336 -0.000258825 0.000282952 11 8 -0.005841353 0.003614112 -0.011496406 12 16 -0.002329743 -0.016314294 0.008975049 13 8 -0.003606265 0.000995316 -0.003951870 14 6 0.011478137 0.007006319 0.003691911 15 1 0.000143140 0.002687852 -0.000083441 16 1 -0.006462285 0.000272358 0.005836070 17 6 0.006684217 0.012087312 -0.004303078 18 1 0.000288911 -0.002407103 0.003436962 19 1 0.004810914 -0.002463770 -0.002511591 ------------------------------------------------------------------- Cartesian Forces: Max 0.016314294 RMS 0.004484680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012711119 RMS 0.002523020 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.87D-03 DEPred=-2.78D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 3.7920D+00 7.3062D-01 Trust test= 1.03D+00 RLast= 2.44D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01781 0.01837 0.01955 0.02023 Eigenvalues --- 0.02054 0.02124 0.02154 0.02207 0.02292 Eigenvalues --- 0.03627 0.04953 0.05575 0.06537 0.07134 Eigenvalues --- 0.07985 0.10126 0.10999 0.12058 0.13161 Eigenvalues --- 0.15246 0.15996 0.16001 0.16023 0.16163 Eigenvalues --- 0.21888 0.22005 0.22542 0.23306 0.24389 Eigenvalues --- 0.24886 0.31283 0.33664 0.33685 0.33703 Eigenvalues --- 0.33877 0.37057 0.37280 0.37684 0.39121 Eigenvalues --- 0.39882 0.40841 0.41018 0.42483 0.45625 Eigenvalues --- 0.46227 0.48464 0.53790 0.57601 0.84832 Eigenvalues --- 1.10567 RFO step: Lambda=-4.89485666D-03 EMin= 5.05961689D-03 Quartic linear search produced a step of 0.07378. Iteration 1 RMS(Cart)= 0.05673593 RMS(Int)= 0.00426228 Iteration 2 RMS(Cart)= 0.00426826 RMS(Int)= 0.00106001 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00105981 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00105981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 0.00136 -0.00031 0.00081 0.00075 2.62490 R2 2.65241 -0.00056 0.00016 -0.00084 -0.00027 2.65214 R3 2.05926 -0.00024 0.00023 0.00030 0.00053 2.05978 R4 2.67249 0.00070 0.00023 0.00008 0.00017 2.67265 R5 2.05710 0.00034 -0.00009 0.00058 0.00050 2.05759 R6 2.64251 0.00267 -0.00051 0.00323 0.00266 2.64517 R7 2.79469 0.00320 -0.00101 0.00502 0.00507 2.79976 R8 2.66660 0.00042 0.00023 0.00102 0.00100 2.66760 R9 2.80913 0.00773 -0.00087 0.01077 0.00925 2.81838 R10 2.62412 0.00153 -0.00033 0.00076 0.00057 2.62469 R11 2.05959 0.00016 -0.00003 0.00055 0.00052 2.06011 R12 2.05722 -0.00010 0.00009 0.00045 0.00054 2.05776 R13 3.08797 0.00630 0.00115 0.01777 0.01829 3.10627 R14 2.70654 -0.00041 -0.00149 -0.00050 -0.00276 2.70378 R15 2.77236 -0.00526 -0.00123 -0.00221 -0.00344 2.76892 R16 3.54512 -0.01271 -0.00700 -0.06178 -0.06819 3.47693 R17 2.09966 0.00166 -0.00125 -0.00034 -0.00159 2.09807 R18 2.08435 0.00503 -0.00115 0.00716 0.00601 2.09037 R19 2.08809 0.00393 -0.00119 0.00638 0.00519 2.09327 R20 2.07266 0.00478 -0.00098 0.00757 0.00658 2.07924 A1 2.09323 -0.00005 0.00024 -0.00009 0.00034 2.09357 A2 2.09617 0.00031 -0.00011 0.00158 0.00137 2.09754 A3 2.09377 -0.00026 -0.00013 -0.00149 -0.00171 2.09206 A4 2.10901 0.00047 -0.00003 0.00100 0.00060 2.10961 A5 2.08709 0.00001 -0.00004 0.00046 0.00060 2.08768 A6 2.08700 -0.00049 0.00008 -0.00142 -0.00116 2.08584 A7 2.07869 -0.00046 -0.00035 -0.00072 -0.00112 2.07757 A8 2.04147 0.00023 0.00028 0.00406 0.00581 2.04728 A9 2.16229 0.00024 0.00025 -0.00335 -0.00460 2.15769 A10 2.08755 -0.00051 0.00049 -0.00134 -0.00019 2.08735 A11 2.15825 0.00198 -0.00084 0.00234 -0.00150 2.15675 A12 2.03727 -0.00147 0.00034 -0.00100 0.00167 2.03893 A13 2.10903 0.00046 -0.00025 0.00110 0.00025 2.10928 A14 2.08487 -0.00014 -0.00018 -0.00120 -0.00110 2.08377 A15 2.08927 -0.00033 0.00044 0.00013 0.00087 2.09014 A16 2.08837 0.00008 -0.00013 -0.00023 -0.00028 2.08809 A17 2.09593 -0.00029 0.00001 -0.00135 -0.00138 2.09455 A18 2.09884 0.00021 0.00012 0.00160 0.00169 2.10053 A19 2.24890 -0.00334 -0.00234 -0.05608 -0.06226 2.18664 A20 1.97693 -0.00312 0.00421 -0.09702 -0.09159 1.88534 A21 1.79189 0.00666 0.00172 0.03678 0.03535 1.82724 A22 1.77944 0.00057 -0.00135 0.02075 0.02095 1.80039 A23 2.04849 -0.00442 0.00106 -0.02810 -0.03176 2.01673 A24 1.92788 0.00180 -0.00326 0.00769 0.00611 1.93399 A25 1.98689 -0.00350 -0.00152 -0.02723 -0.02855 1.95834 A26 1.77542 -0.00063 0.00116 -0.01911 -0.01764 1.75778 A27 1.78299 0.00818 -0.00158 0.06681 0.06765 1.85064 A28 1.92673 -0.00090 0.00495 0.00426 0.00888 1.93561 A29 2.05520 -0.00247 0.00025 -0.02569 -0.02615 2.02905 A30 1.92134 -0.00061 0.00195 -0.00127 0.00045 1.92180 A31 1.91128 0.00379 -0.00182 0.01490 0.01374 1.92502 A32 1.83638 0.00230 0.00045 0.02214 0.02292 1.85930 A33 1.86924 -0.00208 0.00088 -0.00338 -0.00239 1.86685 A34 1.85991 -0.00098 -0.00186 -0.00542 -0.00737 1.85254 D1 0.00410 -0.00002 0.00069 -0.00115 -0.00057 0.00352 D2 3.13146 0.00011 0.00105 0.00202 0.00281 3.13427 D3 -3.13285 -0.00004 0.00031 -0.00082 -0.00048 -3.13333 D4 -0.00548 0.00009 0.00067 0.00234 0.00290 -0.00258 D5 0.01417 -0.00003 0.00095 0.00591 0.00697 0.02114 D6 -3.13707 0.00016 0.00120 0.00931 0.01061 -3.12646 D7 -3.13206 -0.00001 0.00133 0.00559 0.00688 -3.12518 D8 -0.00012 0.00018 0.00157 0.00899 0.01052 0.01040 D9 -0.02799 0.00015 -0.00233 -0.00632 -0.00869 -0.03669 D10 3.07396 0.00032 0.00088 -0.00685 -0.00659 3.06737 D11 3.12783 0.00002 -0.00268 -0.00950 -0.01209 3.11575 D12 -0.05340 0.00019 0.00052 -0.01003 -0.00998 -0.06338 D13 0.03339 -0.00022 0.00231 0.00894 0.01150 0.04489 D14 -3.09083 -0.00017 0.00407 0.00945 0.01351 -3.07732 D15 -3.06564 -0.00040 -0.00114 0.00932 0.00900 -3.05664 D16 0.09333 -0.00035 0.00063 0.00984 0.01100 0.10433 D17 2.87265 -0.00082 -0.00337 -0.06221 -0.06531 2.80734 D18 -1.30664 -0.00003 -0.00103 -0.05230 -0.05335 -1.35999 D19 0.73270 0.00066 -0.00320 -0.05084 -0.05390 0.67880 D20 -0.31067 -0.00066 -0.00002 -0.06269 -0.06300 -0.37367 D21 1.79323 0.00013 0.00231 -0.05278 -0.05104 1.74219 D22 -2.45062 0.00082 0.00015 -0.05132 -0.05159 -2.50221 D23 -0.01562 0.00015 -0.00069 -0.00432 -0.00530 -0.02092 D24 3.13250 -0.00009 -0.00166 -0.00942 -0.01122 3.12128 D25 3.10978 0.00014 -0.00234 -0.00477 -0.00720 3.10258 D26 -0.02528 -0.00010 -0.00331 -0.00987 -0.01312 -0.03840 D27 0.30118 0.00245 -0.00044 0.12367 0.12432 0.42550 D28 2.32463 0.00004 -0.00066 0.08575 0.08549 2.41012 D29 -1.77946 -0.00238 0.00218 0.07680 0.08051 -1.69895 D30 -2.82350 0.00249 0.00128 0.12418 0.12629 -2.69721 D31 -0.80006 0.00009 0.00107 0.08626 0.08746 -0.71260 D32 1.37904 -0.00233 0.00390 0.07731 0.08248 1.46152 D33 -0.00845 -0.00002 -0.00096 -0.00318 -0.00404 -0.01250 D34 -3.14038 -0.00022 -0.00120 -0.00657 -0.00768 3.13513 D35 3.12660 0.00021 0.00000 0.00193 0.00189 3.12849 D36 -0.00533 0.00002 -0.00024 -0.00146 -0.00174 -0.00707 D37 -1.66286 -0.00044 -0.00087 0.12746 0.12773 -1.53513 D38 0.24187 0.00256 -0.00004 0.13348 0.13299 0.37486 D39 -0.47907 -0.00244 0.00047 -0.19762 -0.19394 -0.67302 D40 -2.58438 -0.00183 0.00312 -0.17801 -0.17290 -2.75728 D41 1.70691 -0.00331 -0.00207 -0.19793 -0.19870 1.50821 D42 0.14820 -0.00007 -0.00046 -0.00239 -0.00426 0.14394 D43 -1.99933 0.00052 -0.00351 -0.00142 -0.00549 -2.00482 D44 2.30938 0.00148 -0.00198 -0.00382 -0.00650 2.30288 D45 2.19866 -0.00088 0.00422 -0.08703 -0.08356 2.11509 D46 0.05112 -0.00029 0.00117 -0.08605 -0.08479 -0.03367 D47 -1.92334 0.00067 0.00270 -0.08846 -0.08581 -2.00915 Item Value Threshold Converged? Maximum Force 0.012711 0.000450 NO RMS Force 0.002523 0.000300 NO Maximum Displacement 0.254178 0.001800 NO RMS Displacement 0.058635 0.001200 NO Predicted change in Energy=-3.032669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.260034 0.090493 -0.113861 2 6 0 -4.871499 0.070250 -0.145317 3 6 0 -4.126165 1.269356 -0.062335 4 6 0 -4.808162 2.489713 0.007968 5 6 0 -6.219147 2.498455 0.049860 6 6 0 -6.940670 1.312806 -0.002678 7 1 0 -6.823070 -0.841075 -0.170855 8 1 0 -4.348909 -0.881662 -0.224786 9 1 0 -6.746323 3.449806 0.123854 10 1 0 -8.028779 1.328671 0.036284 11 8 0 -2.824640 3.845545 -0.574721 12 16 0 -1.694155 2.659540 -0.442966 13 8 0 -0.906173 2.916574 0.765327 14 6 0 -4.126360 3.816130 0.018389 15 1 0 -4.664126 4.541124 -0.628024 16 1 0 -4.004482 4.215478 1.042737 17 6 0 -2.650514 1.149701 -0.005883 18 1 0 -2.330753 0.858293 1.013853 19 1 0 -2.306812 0.347007 -0.675349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389039 0.000000 3 C 2.438395 1.414307 0.000000 4 C 2.806961 2.425141 1.399762 0.000000 5 C 2.413867 2.783959 2.429783 1.411634 0.000000 6 C 1.403450 2.417800 2.815472 2.435737 1.388927 7 H 1.089990 2.154018 3.426221 3.896920 3.400867 8 H 2.147042 1.088831 2.168613 3.410463 3.872778 9 H 3.402641 3.874121 3.413833 2.166028 1.090165 10 H 2.164274 3.403677 3.904311 3.423623 2.154843 11 O 5.110258 4.315886 2.931426 2.472280 3.705055 12 S 5.249339 4.109566 2.827041 3.151067 4.554600 13 O 6.117478 4.965344 3.710350 3.997664 5.377212 14 C 4.295396 3.822780 2.548053 1.491424 2.473260 15 H 4.755986 4.501636 3.363611 2.152562 2.655205 16 H 4.841563 4.398421 3.148909 2.166775 2.972998 17 C 3.763272 2.473344 1.481570 2.539935 3.815414 18 H 4.159388 2.901737 2.133227 3.132234 4.328859 19 H 4.001130 2.633468 2.129920 3.363758 4.523386 6 7 8 9 10 6 C 0.000000 7 H 2.163635 0.000000 8 H 3.403269 2.475081 0.000000 9 H 2.149547 4.301675 4.962938 0.000000 10 H 1.088922 2.490871 4.300601 2.480237 0.000000 11 O 4.866591 6.173732 4.979190 4.003026 5.813007 12 S 5.434470 6.215635 4.431188 5.144920 6.490636 13 O 6.291029 7.071494 5.221049 5.899421 7.333788 14 C 3.766618 5.384944 4.709343 2.647550 4.627812 15 H 3.999469 5.817054 5.446887 2.468165 4.699154 16 H 4.259061 5.914894 5.263657 2.991370 5.053867 17 C 4.293256 4.626081 2.656859 4.699252 5.381407 18 H 4.742494 4.946948 2.938474 5.196662 5.800379 19 H 4.780993 4.697089 2.425448 5.474975 5.849017 11 12 13 14 15 11 O 0.000000 12 S 1.643765 0.000000 13 O 2.517783 1.465249 0.000000 14 C 1.430776 2.732429 3.425890 0.000000 15 H 1.967329 3.520701 4.324674 1.110252 0.000000 16 H 2.035939 3.156876 3.370997 1.106175 1.825546 17 C 2.760702 1.839912 2.599871 3.047713 3.992925 18 H 3.419234 2.402513 2.515494 3.600549 4.658716 19 H 3.538084 2.403572 3.261903 3.978297 4.811424 16 17 18 19 16 H 0.000000 17 C 3.511670 0.000000 18 H 3.751385 1.107713 0.000000 19 H 4.560589 1.100288 1.765047 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 3.030517 -0.922829 0.048993 2 6 0 1.757401 -1.476790 0.090606 3 6 0 0.606940 -0.659533 -0.003161 4 6 0 0.765057 0.728254 -0.094702 5 6 0 2.063308 1.280111 -0.146755 6 6 0 3.186567 0.465617 -0.083440 7 1 0 3.909519 -1.564034 0.114481 8 1 0 1.642758 -2.555308 0.186573 9 1 0 2.182405 2.359963 -0.237272 10 1 0 4.184209 0.899508 -0.130361 11 8 0 -1.587233 1.222406 0.483839 12 16 0 -2.172634 -0.309800 0.376078 13 8 0 -3.000444 -0.395035 -0.829915 14 6 0 -0.375823 1.688562 -0.118079 15 1 0 -0.158602 2.574606 0.514693 16 1 0 -0.643795 1.994402 -1.146803 17 6 0 -0.708301 -1.340140 -0.047489 18 1 0 -0.892250 -1.747761 -1.060917 19 1 0 -0.714680 -2.203058 0.635127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3737040 0.6832497 0.5578053 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 340.3513227226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010232 -0.000246 -0.003950 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744037298628E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-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 -0.001435001 -0.000182871 -0.000024185 2 6 0.000873526 0.000484899 0.000351133 3 6 -0.002395371 -0.001519313 0.000984687 4 6 -0.003629623 -0.004485663 -0.001570028 5 6 0.001646638 0.000998810 -0.000460947 6 6 -0.000716167 -0.001276631 -0.000126386 7 1 0.000142167 0.000369884 -0.000006265 8 1 0.000202522 -0.000077272 0.000211397 9 1 -0.000133894 -0.000075508 -0.000063766 10 1 0.000234790 -0.000063463 0.000020507 11 8 -0.010296123 0.001723201 -0.008973576 12 16 0.005197002 -0.003973214 0.005627316 13 8 0.002323245 -0.001602544 0.000145329 14 6 0.008082676 0.004296126 0.002180874 15 1 -0.001305394 0.003289525 0.001163069 16 1 -0.001768445 0.000712131 0.002254144 17 6 0.000424660 0.006205773 -0.003307813 18 1 -0.000383938 -0.002085085 0.003114887 19 1 0.002936730 -0.002738783 -0.001520378 ------------------------------------------------------------------- Cartesian Forces: Max 0.010296123 RMS 0.003019714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008960160 RMS 0.001531777 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 16 17 18 DE= -3.47D-03 DEPred=-3.03D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 3.7920D+00 1.5610D+00 Trust test= 1.14D+00 RLast= 5.20D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01825 0.01835 0.01956 0.02020 Eigenvalues --- 0.02062 0.02124 0.02155 0.02208 0.02296 Eigenvalues --- 0.03544 0.04609 0.05525 0.06757 0.07262 Eigenvalues --- 0.07987 0.10068 0.10931 0.11974 0.12923 Eigenvalues --- 0.15397 0.15999 0.16006 0.16022 0.16245 Eigenvalues --- 0.21995 0.22251 0.22560 0.23920 0.24212 Eigenvalues --- 0.24986 0.31212 0.33662 0.33685 0.33698 Eigenvalues --- 0.33856 0.37168 0.37475 0.37808 0.38865 Eigenvalues --- 0.39845 0.40694 0.41215 0.42405 0.44597 Eigenvalues --- 0.46226 0.48466 0.53803 0.57205 0.83737 Eigenvalues --- 1.13186 RFO step: Lambda=-1.99519748D-03 EMin= 5.32321291D-03 Quartic linear search produced a step of 0.53560. Iteration 1 RMS(Cart)= 0.04802850 RMS(Int)= 0.00468179 Iteration 2 RMS(Cart)= 0.00454365 RMS(Int)= 0.00169364 Iteration 3 RMS(Cart)= 0.00003435 RMS(Int)= 0.00169336 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00169336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00094 0.00040 0.00191 0.00273 2.62763 R2 2.65214 -0.00048 -0.00015 -0.00040 0.00008 2.65222 R3 2.05978 -0.00039 0.00028 -0.00065 -0.00037 2.05941 R4 2.67265 -0.00031 0.00009 -0.00216 -0.00228 2.67038 R5 2.05759 0.00015 0.00027 0.00028 0.00054 2.05814 R6 2.64517 0.00108 0.00142 0.00014 0.00158 2.64674 R7 2.79976 0.00253 0.00271 0.00123 0.00583 2.80559 R8 2.66760 -0.00070 0.00054 -0.00402 -0.00390 2.66370 R9 2.81838 0.00626 0.00495 0.01281 0.01658 2.83496 R10 2.62469 0.00128 0.00031 0.00267 0.00318 2.62787 R11 2.06011 -0.00001 0.00028 -0.00021 0.00007 2.06019 R12 2.05776 -0.00023 0.00029 -0.00050 -0.00021 2.05756 R13 3.10627 0.00896 0.00980 0.01198 0.02065 3.12692 R14 2.70378 -0.00040 -0.00148 -0.01320 -0.01622 2.68755 R15 2.76892 0.00109 -0.00184 -0.00312 -0.00496 2.76396 R16 3.47693 -0.00149 -0.03652 -0.01035 -0.04569 3.43124 R17 2.09807 0.00210 -0.00085 0.00290 0.00205 2.10012 R18 2.09037 0.00215 0.00322 0.00253 0.00575 2.09612 R19 2.09327 0.00331 0.00278 0.00553 0.00831 2.10159 R20 2.07924 0.00384 0.00352 0.00743 0.01095 2.09019 A1 2.09357 -0.00022 0.00018 0.00012 0.00063 2.09420 A2 2.09754 0.00018 0.00074 0.00016 0.00073 2.09828 A3 2.09206 0.00004 -0.00092 -0.00029 -0.00137 2.09069 A4 2.10961 0.00015 0.00032 -0.00049 -0.00070 2.10892 A5 2.08768 0.00007 0.00032 0.00155 0.00212 2.08981 A6 2.08584 -0.00023 -0.00062 -0.00107 -0.00143 2.08441 A7 2.07757 0.00009 -0.00060 -0.00054 -0.00132 2.07625 A8 2.04728 -0.00025 0.00311 0.00457 0.00985 2.05712 A9 2.15769 0.00016 -0.00247 -0.00412 -0.00859 2.14909 A10 2.08735 -0.00026 -0.00010 0.00274 0.00379 2.09114 A11 2.15675 0.00049 -0.00080 -0.00799 -0.01377 2.14298 A12 2.03893 -0.00023 0.00089 0.00538 0.01008 2.04902 A13 2.10928 0.00022 0.00013 -0.00175 -0.00256 2.10671 A14 2.08377 0.00005 -0.00059 0.00152 0.00140 2.08517 A15 2.09014 -0.00027 0.00046 0.00023 0.00116 2.09130 A16 2.08809 0.00003 -0.00015 0.00002 -0.00002 2.08807 A17 2.09455 -0.00007 -0.00074 -0.00024 -0.00105 2.09350 A18 2.10053 0.00005 0.00090 0.00024 0.00108 2.10161 A19 2.18664 0.00003 -0.03335 -0.02111 -0.06175 2.12489 A20 1.88534 0.00197 -0.04905 0.05411 0.00675 1.89209 A21 1.82724 -0.00055 0.01894 -0.00332 0.00974 1.83698 A22 1.80039 0.00084 0.01122 0.00324 0.01549 1.81588 A23 2.01673 -0.00215 -0.01701 -0.01418 -0.03934 1.97739 A24 1.93399 0.00082 0.00327 0.00271 0.00889 1.94288 A25 1.95834 -0.00013 -0.01529 -0.01355 -0.02795 1.93039 A26 1.75778 0.00062 -0.00945 0.01126 0.00328 1.76106 A27 1.85064 0.00250 0.03623 0.02507 0.06451 1.91515 A28 1.93561 -0.00165 0.00476 -0.00856 -0.00469 1.93092 A29 2.02905 0.00088 -0.01400 0.00039 -0.01454 2.01451 A30 1.92180 -0.00132 0.00024 -0.00383 -0.00383 1.91797 A31 1.92502 0.00091 0.00736 0.00849 0.01668 1.94170 A32 1.85930 0.00109 0.01228 0.01152 0.02417 1.88348 A33 1.86685 -0.00115 -0.00128 -0.00767 -0.00861 1.85824 A34 1.85254 -0.00051 -0.00395 -0.01002 -0.01401 1.83853 D1 0.00352 -0.00003 -0.00031 -0.00226 -0.00266 0.00086 D2 3.13427 -0.00008 0.00150 -0.00416 -0.00287 3.13140 D3 -3.13333 -0.00002 -0.00026 -0.00093 -0.00116 -3.13449 D4 -0.00258 -0.00006 0.00155 -0.00282 -0.00137 -0.00395 D5 0.02114 -0.00003 0.00373 -0.00088 0.00294 0.02408 D6 -3.12646 0.00002 0.00568 0.00209 0.00784 -3.11862 D7 -3.12518 -0.00004 0.00369 -0.00220 0.00145 -3.12373 D8 0.01040 0.00001 0.00564 0.00076 0.00635 0.01675 D9 -0.03669 0.00008 -0.00466 0.00351 -0.00117 -0.03786 D10 3.06737 0.00010 -0.00353 0.00091 -0.00316 3.06421 D11 3.11575 0.00012 -0.00647 0.00539 -0.00098 3.11476 D12 -0.06338 0.00014 -0.00535 0.00279 -0.00297 -0.06636 D13 0.04489 -0.00007 0.00616 -0.00152 0.00487 0.04976 D14 -3.07732 -0.00009 0.00723 -0.01024 -0.00291 -3.08023 D15 -3.05664 -0.00008 0.00482 0.00105 0.00654 -3.05010 D16 0.10433 -0.00010 0.00589 -0.00767 -0.00124 0.10309 D17 2.80734 -0.00007 -0.03498 -0.00667 -0.04125 2.76609 D18 -1.35999 0.00096 -0.02858 0.00588 -0.02277 -1.38276 D19 0.67880 0.00008 -0.02887 -0.00359 -0.03230 0.64650 D20 -0.37367 -0.00006 -0.03374 -0.00931 -0.04313 -0.41680 D21 1.74219 0.00098 -0.02734 0.00325 -0.02465 1.71754 D22 -2.50221 0.00010 -0.02763 -0.00622 -0.03418 -2.53639 D23 -0.02092 0.00001 -0.00284 -0.00157 -0.00464 -0.02556 D24 3.12128 0.00004 -0.00601 -0.00062 -0.00674 3.11454 D25 3.10258 0.00003 -0.00386 0.00643 0.00246 3.10505 D26 -0.03840 0.00006 -0.00703 0.00738 0.00037 -0.03804 D27 0.42550 0.00099 0.06659 0.06323 0.13041 0.55591 D28 2.41012 0.00100 0.04579 0.07057 0.11621 2.52633 D29 -1.69895 -0.00063 0.04312 0.05135 0.09625 -1.60270 D30 -2.69721 0.00097 0.06764 0.05476 0.12287 -2.57434 D31 -0.71260 0.00099 0.04684 0.06209 0.10867 -0.60392 D32 1.46152 -0.00065 0.04417 0.04287 0.08871 1.55023 D33 -0.01250 0.00004 -0.00217 0.00278 0.00069 -0.01180 D34 3.13513 0.00000 -0.00411 -0.00019 -0.00422 3.13090 D35 3.12849 0.00001 0.00101 0.00183 0.00280 3.13129 D36 -0.00707 -0.00003 -0.00093 -0.00114 -0.00212 -0.00919 D37 -1.53513 0.00128 0.06841 0.05725 0.12608 -1.40905 D38 0.37486 0.00275 0.07123 0.08069 0.15067 0.52552 D39 -0.67302 -0.00213 -0.10388 -0.10399 -0.20326 -0.87628 D40 -2.75728 -0.00249 -0.09260 -0.10775 -0.19733 -2.95461 D41 1.50821 -0.00180 -0.10642 -0.11169 -0.21755 1.29066 D42 0.14394 -0.00080 -0.00228 -0.02163 -0.02542 0.11852 D43 -2.00482 -0.00053 -0.00294 -0.02591 -0.02932 -2.03414 D44 2.30288 0.00008 -0.00348 -0.01630 -0.02037 2.28251 D45 2.11509 0.00148 -0.04476 0.03773 -0.00814 2.10695 D46 -0.03367 0.00176 -0.04541 0.03344 -0.01204 -0.04571 D47 -2.00915 0.00237 -0.04596 0.04305 -0.00309 -2.01225 Item Value Threshold Converged? Maximum Force 0.008960 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.234963 0.001800 NO RMS Displacement 0.050378 0.001200 NO Predicted change in Energy=-1.671510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.263002 0.093425 -0.129892 2 6 0 -4.872861 0.068076 -0.147429 3 6 0 -4.125468 1.263793 -0.055103 4 6 0 -4.806488 2.486006 0.008735 5 6 0 -6.215597 2.502254 0.040969 6 6 0 -6.940985 1.317417 -0.020443 7 1 0 -6.829450 -0.835307 -0.195045 8 1 0 -4.350829 -0.884798 -0.222895 9 1 0 -6.739429 3.455391 0.116290 10 1 0 -8.029087 1.334830 0.014826 11 8 0 -2.879505 3.807582 -0.699058 12 16 0 -1.728257 2.641808 -0.467525 13 8 0 -0.953595 2.987837 0.723877 14 6 0 -4.100109 3.809308 0.030842 15 1 0 -4.674653 4.583281 -0.522273 16 1 0 -3.911765 4.133834 1.074667 17 6 0 -2.646857 1.153748 0.021081 18 1 0 -2.340126 0.886855 1.056203 19 1 0 -2.272708 0.330864 -0.616332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390483 0.000000 3 C 2.438115 1.413102 0.000000 4 C 2.804478 2.423877 1.400596 0.000000 5 C 2.415347 2.786334 2.431389 1.409571 0.000000 6 C 1.403495 2.419528 2.816240 2.433624 1.390610 7 H 1.089794 2.155599 3.425977 3.894229 3.401739 8 H 2.149878 1.089119 2.166884 3.409340 3.875449 9 H 3.404469 3.876536 3.415446 2.165071 1.090204 10 H 2.163582 3.404814 3.904891 3.422044 2.156921 11 O 5.056379 4.273367 2.904818 2.441475 3.658009 12 S 5.212692 4.076161 2.795646 3.118750 4.518214 13 O 6.107073 4.964355 3.693226 3.950702 5.328303 14 C 4.302526 3.824362 2.547092 1.500196 2.486721 15 H 4.778664 4.535072 3.396889 2.167467 2.649985 16 H 4.827441 4.352885 3.091793 2.156867 3.006364 17 C 3.771416 2.482372 1.484656 2.537533 3.815071 18 H 4.174363 2.921279 2.136475 3.120483 4.319662 19 H 4.026840 2.655131 2.148965 3.384581 4.548994 6 7 8 9 10 6 C 0.000000 7 H 2.162671 0.000000 8 H 3.405825 2.479271 0.000000 9 H 2.151802 4.302920 4.965652 0.000000 10 H 1.088813 2.488507 4.302655 2.484008 0.000000 11 O 4.812178 6.116577 4.940644 3.960788 5.756937 12 S 5.396890 6.179542 4.401668 5.110244 6.453008 13 O 6.260443 7.070114 5.237832 5.836407 7.300532 14 C 3.779249 5.391917 4.707640 2.664314 4.643293 15 H 4.006739 5.840490 5.485835 2.437867 4.700334 16 H 4.278743 5.900628 5.202222 3.061773 5.090189 17 C 4.297446 4.636499 2.668092 4.696357 5.385278 18 H 4.744728 4.968449 2.969473 5.180220 5.800812 19 H 4.808448 4.722428 2.439511 5.500091 5.877261 11 12 13 14 15 11 O 0.000000 12 S 1.654693 0.000000 13 O 2.530979 1.462626 0.000000 14 C 1.422192 2.690187 3.325005 0.000000 15 H 1.963548 3.528961 4.236108 1.111338 0.000000 16 H 2.078004 3.061405 3.191729 1.109216 1.825984 17 C 2.759631 1.815733 2.593249 3.027216 4.021056 18 H 3.450002 2.403328 2.539101 3.562251 4.648136 19 H 3.530243 2.378872 3.255107 3.982185 4.884797 16 17 18 19 16 H 0.000000 17 C 3.404548 0.000000 18 H 3.607390 1.112111 0.000000 19 H 4.473093 1.106083 1.763815 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 3.025434 -0.906339 0.066296 2 6 0 1.755755 -1.472694 0.090787 3 6 0 0.600749 -0.666336 -0.021492 4 6 0 0.750044 0.723308 -0.112448 5 6 0 2.040788 1.288409 -0.151543 6 6 0 3.171392 0.482848 -0.070282 7 1 0 3.909622 -1.538277 0.147013 8 1 0 1.647476 -2.552107 0.187348 9 1 0 2.150621 2.368771 -0.247972 10 1 0 4.166228 0.923487 -0.110943 11 8 0 -1.542600 1.200302 0.578245 12 16 0 -2.145769 -0.327073 0.374968 13 8 0 -2.990016 -0.335113 -0.819376 14 6 0 -0.417322 1.664499 -0.157214 15 1 0 -0.192907 2.612295 0.377942 16 1 0 -0.713998 1.868782 -1.206315 17 6 0 -0.716936 -1.347073 -0.088631 18 1 0 -0.891428 -1.733131 -1.116883 19 1 0 -0.741815 -2.237898 0.566527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3799253 0.6906778 0.5651359 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 340.9624297362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003591 -0.001063 -0.001162 Ang= -0.45 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) = -0.764597428362E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 -0.001051691 0.000487928 0.000051068 2 6 0.001196207 0.000397501 0.000280322 3 6 -0.001737076 -0.002771536 0.000594329 4 6 -0.003210367 -0.000729397 -0.001386777 5 6 0.001287062 0.000173667 -0.000502471 6 6 0.000057782 -0.001318177 0.000150516 7 1 0.000290329 0.000250780 -0.000010730 8 1 -0.000151824 0.000008794 0.000181437 9 1 -0.000100177 -0.000216728 -0.000261313 10 1 0.000257390 0.000111551 -0.000200592 11 8 -0.005368226 -0.000125661 -0.004405097 12 16 0.011898916 0.002909373 -0.003459295 13 8 0.002718160 -0.000379690 0.003713495 14 6 -0.002032322 0.000978107 0.003003303 15 1 -0.001194953 0.002352198 0.002108703 16 1 0.001620096 0.001456002 -0.000822686 17 6 -0.004000245 -0.000774752 -0.000403129 18 1 -0.000862076 -0.001076253 0.001612444 19 1 0.000383015 -0.001733706 -0.000243527 ------------------------------------------------------------------- Cartesian Forces: Max 0.011898916 RMS 0.002361862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008007904 RMS 0.001651952 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.06D-03 DEPred=-1.67D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 3.7920D+00 1.5477D+00 Trust test= 1.23D+00 RLast= 5.16D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.01790 0.01848 0.01961 0.02022 Eigenvalues --- 0.02068 0.02124 0.02155 0.02209 0.02295 Eigenvalues --- 0.03565 0.04794 0.05524 0.06881 0.07272 Eigenvalues --- 0.07975 0.10125 0.10908 0.11915 0.12790 Eigenvalues --- 0.15579 0.15999 0.16004 0.16022 0.16406 Eigenvalues --- 0.21476 0.22002 0.22624 0.24105 0.24490 Eigenvalues --- 0.27183 0.32346 0.33663 0.33685 0.33710 Eigenvalues --- 0.33864 0.37160 0.37563 0.37704 0.39250 Eigenvalues --- 0.40088 0.40654 0.41212 0.42322 0.45159 Eigenvalues --- 0.46859 0.48471 0.53508 0.57322 0.83693 Eigenvalues --- 1.09889 RFO step: Lambda=-1.34734015D-03 EMin= 3.94384569D-03 Quartic linear search produced a step of 0.37746. Iteration 1 RMS(Cart)= 0.04538155 RMS(Int)= 0.00271318 Iteration 2 RMS(Cart)= 0.00283320 RMS(Int)= 0.00118980 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00118976 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62763 0.00017 0.00103 0.00166 0.00296 2.63059 R2 2.65222 -0.00093 0.00003 -0.00229 -0.00185 2.65037 R3 2.05941 -0.00036 -0.00014 -0.00112 -0.00126 2.05815 R4 2.67038 -0.00083 -0.00086 -0.00291 -0.00389 2.66648 R5 2.05814 -0.00009 0.00021 -0.00026 -0.00005 2.05809 R6 2.64674 0.00117 0.00060 0.00348 0.00400 2.65074 R7 2.80559 0.00134 0.00220 0.00154 0.00490 2.81049 R8 2.66370 -0.00093 -0.00147 -0.00368 -0.00543 2.65827 R9 2.83496 0.00280 0.00626 0.00477 0.01017 2.84513 R10 2.62787 0.00054 0.00120 0.00238 0.00370 2.63158 R11 2.06019 -0.00016 0.00003 -0.00042 -0.00040 2.05979 R12 2.05756 -0.00026 -0.00008 -0.00078 -0.00086 2.05670 R13 3.12692 0.00801 0.00780 0.01352 0.02074 3.14766 R14 2.68755 0.00404 -0.00612 0.00213 -0.00524 2.68231 R15 2.76396 0.00437 -0.00187 0.00488 0.00301 2.76698 R16 3.43124 0.00755 -0.01725 0.02456 0.00832 3.43955 R17 2.10012 0.00121 0.00077 0.00246 0.00323 2.10335 R18 2.09612 -0.00007 0.00217 0.00147 0.00364 2.09975 R19 2.10159 0.00152 0.00314 0.00349 0.00663 2.10821 R20 2.09019 0.00156 0.00413 0.00272 0.00685 2.09705 A1 2.09420 -0.00006 0.00024 0.00077 0.00122 2.09542 A2 2.09828 -0.00009 0.00028 -0.00095 -0.00078 2.09750 A3 2.09069 0.00015 -0.00052 0.00019 -0.00043 2.09026 A4 2.10892 -0.00005 -0.00026 -0.00175 -0.00234 2.10658 A5 2.08981 -0.00010 0.00080 0.00033 0.00129 2.09110 A6 2.08441 0.00015 -0.00054 0.00145 0.00107 2.08548 A7 2.07625 0.00030 -0.00050 0.00114 0.00050 2.07674 A8 2.05712 -0.00084 0.00372 0.00268 0.00778 2.06491 A9 2.14909 0.00054 -0.00324 -0.00388 -0.00837 2.14073 A10 2.09114 -0.00053 0.00143 0.00087 0.00308 2.09422 A11 2.14298 -0.00034 -0.00520 -0.01061 -0.01916 2.12382 A12 2.04902 0.00087 0.00381 0.00972 0.01608 2.06509 A13 2.10671 0.00013 -0.00097 -0.00189 -0.00348 2.10323 A14 2.08517 0.00013 0.00053 0.00263 0.00347 2.08865 A15 2.09130 -0.00027 0.00044 -0.00074 0.00001 2.09131 A16 2.08807 0.00021 -0.00001 0.00130 0.00135 2.08943 A17 2.09350 0.00000 -0.00040 -0.00013 -0.00056 2.09295 A18 2.10161 -0.00021 0.00041 -0.00117 -0.00080 2.10081 A19 2.12489 0.00279 -0.02331 -0.01099 -0.04061 2.08428 A20 1.89209 0.00227 0.00255 -0.00896 -0.00548 1.88661 A21 1.83698 -0.00551 0.00368 -0.02309 -0.02328 1.81370 A22 1.81588 0.00026 0.00585 -0.00284 0.00276 1.81864 A23 1.97739 -0.00083 -0.01485 -0.01757 -0.03814 1.93925 A24 1.94288 0.00020 0.00335 0.00885 0.01411 1.95699 A25 1.93039 0.00263 -0.01055 0.00858 -0.00083 1.92956 A26 1.76106 0.00138 0.00124 0.01172 0.01500 1.77606 A27 1.91515 -0.00184 0.02435 0.00415 0.03000 1.94515 A28 1.93092 -0.00184 -0.00177 -0.01637 -0.01878 1.91214 A29 2.01451 0.00300 -0.00549 0.00502 -0.00117 2.01334 A30 1.91797 -0.00188 -0.00145 -0.00878 -0.01020 1.90777 A31 1.94170 -0.00112 0.00630 0.00321 0.00990 1.95160 A32 1.88348 0.00034 0.00912 0.00112 0.01035 1.89383 A33 1.85824 -0.00060 -0.00325 -0.00107 -0.00396 1.85428 A34 1.83853 0.00008 -0.00529 0.00032 -0.00498 1.83355 D1 0.00086 -0.00005 -0.00101 -0.00064 -0.00161 -0.00075 D2 3.13140 0.00003 -0.00108 0.00200 0.00095 3.13235 D3 -3.13449 -0.00012 -0.00044 -0.00338 -0.00382 -3.13831 D4 -0.00395 -0.00005 -0.00052 -0.00075 -0.00126 -0.00521 D5 0.02408 -0.00012 0.00111 -0.00315 -0.00205 0.02203 D6 -3.11862 -0.00014 0.00296 -0.00455 -0.00162 -3.12024 D7 -3.12373 -0.00005 0.00055 -0.00042 0.00015 -3.12358 D8 0.01675 -0.00007 0.00240 -0.00182 0.00057 0.01733 D9 -0.03786 0.00025 -0.00044 0.00764 0.00721 -0.03064 D10 3.06421 0.00019 -0.00119 0.00581 0.00466 3.06887 D11 3.11476 0.00018 -0.00037 0.00502 0.00465 3.11941 D12 -0.06636 0.00012 -0.00112 0.00319 0.00210 -0.06425 D13 0.04976 -0.00031 0.00184 -0.01071 -0.00895 0.04082 D14 -3.08023 -0.00042 -0.00110 -0.00824 -0.00920 -3.08943 D15 -3.05010 -0.00020 0.00247 -0.00895 -0.00667 -3.05678 D16 0.10309 -0.00032 -0.00047 -0.00648 -0.00692 0.09617 D17 2.76609 -0.00030 -0.01557 -0.01615 -0.03143 2.73465 D18 -1.38276 0.00086 -0.00859 -0.01794 -0.02663 -1.40939 D19 0.64650 -0.00085 -0.01219 -0.02101 -0.03316 0.61334 D20 -0.41680 -0.00037 -0.01628 -0.01793 -0.03385 -0.45065 D21 1.71754 0.00079 -0.00930 -0.01973 -0.02905 1.68849 D22 -2.53639 -0.00093 -0.01290 -0.02279 -0.03558 -2.57196 D23 -0.02556 0.00015 -0.00175 0.00714 0.00547 -0.02009 D24 3.11454 0.00021 -0.00254 0.00718 0.00471 3.11925 D25 3.10505 0.00025 0.00093 0.00467 0.00548 3.11053 D26 -0.03804 0.00031 0.00014 0.00471 0.00472 -0.03332 D27 0.55591 -0.00024 0.04923 0.05570 0.10416 0.66008 D28 2.52633 0.00110 0.04387 0.06526 0.10827 2.63460 D29 -1.60270 0.00077 0.03633 0.05662 0.09347 -1.50923 D30 -2.57434 -0.00034 0.04638 0.05817 0.10399 -2.47035 D31 -0.60392 0.00100 0.04102 0.06773 0.10810 -0.49582 D32 1.55023 0.00067 0.03349 0.05909 0.09330 1.64353 D33 -0.01180 0.00007 0.00026 -0.00006 0.00015 -0.01165 D34 3.13090 0.00010 -0.00159 0.00134 -0.00028 3.13063 D35 3.13129 0.00002 0.00106 -0.00011 0.00091 3.13220 D36 -0.00919 0.00005 -0.00080 0.00130 0.00048 -0.00871 D37 -1.40905 0.00231 0.04759 0.07779 0.12481 -1.28424 D38 0.52552 0.00103 0.05687 0.06021 0.11525 0.64077 D39 -0.87628 -0.00157 -0.07672 -0.08975 -0.16446 -1.04074 D40 -2.95461 -0.00225 -0.07449 -0.09917 -0.17224 -3.12685 D41 1.29066 -0.00013 -0.08212 -0.08810 -0.17095 1.11970 D42 0.11852 0.00004 -0.00960 -0.00648 -0.01641 0.10211 D43 -2.03414 0.00012 -0.01107 0.00062 -0.01031 -2.04445 D44 2.28251 0.00016 -0.00769 0.00025 -0.00741 2.27510 D45 2.10695 0.00049 -0.00307 -0.02670 -0.03040 2.07656 D46 -0.04571 0.00058 -0.00454 -0.01959 -0.02430 -0.07000 D47 -2.01225 0.00061 -0.00117 -0.01997 -0.02140 -2.03364 Item Value Threshold Converged? Maximum Force 0.008008 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.213220 0.001800 NO RMS Displacement 0.046401 0.001200 NO Predicted change in Energy=-9.794401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.267179 0.093505 -0.139098 2 6 0 -4.875446 0.064198 -0.143882 3 6 0 -4.129461 1.258189 -0.049375 4 6 0 -4.811124 2.482579 0.012353 5 6 0 -6.217552 2.504256 0.029363 6 6 0 -6.943710 1.317955 -0.038744 7 1 0 -6.834554 -0.833501 -0.209391 8 1 0 -4.354211 -0.889544 -0.213274 9 1 0 -6.741689 3.457453 0.098525 10 1 0 -8.031652 1.336663 -0.015142 11 8 0 -2.931170 3.763631 -0.791136 12 16 0 -1.735943 2.640432 -0.500771 13 8 0 -0.998116 3.059633 0.692470 14 6 0 -4.076056 3.796052 0.047277 15 1 0 -4.668446 4.620283 -0.409442 16 1 0 -3.807589 4.065249 1.091352 17 6 0 -2.647932 1.159376 0.035546 18 1 0 -2.353586 0.923062 1.085365 19 1 0 -2.255356 0.316733 -0.570501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392050 0.000000 3 C 2.436058 1.411043 0.000000 4 C 2.801911 2.424276 1.402713 0.000000 5 C 2.417139 2.790188 2.432901 1.406698 0.000000 6 C 1.402514 2.420884 2.814904 2.430407 1.392570 7 H 1.089126 2.155982 3.423200 3.890992 3.402692 8 H 2.152053 1.089093 2.165672 3.410409 3.879277 9 H 3.405551 3.880181 3.417948 2.164459 1.089994 10 H 2.161983 3.405492 3.903130 3.418432 2.157825 11 O 5.002393 4.229060 2.874604 2.412658 3.613800 12 S 5.210541 4.076865 2.800586 3.121690 4.514909 13 O 6.103478 4.970493 3.687933 3.915940 5.290621 14 C 4.306346 3.821296 2.540264 1.505576 2.501013 15 H 4.808404 4.568510 3.424007 2.183586 2.658919 16 H 4.830978 4.321404 3.047039 2.162445 3.061445 17 C 3.776974 2.488660 1.487247 2.535903 3.814568 18 H 4.183741 2.934020 2.133935 3.102087 4.306455 19 H 4.041121 2.666580 2.161061 3.400376 4.565533 6 7 8 9 10 6 C 0.000000 7 H 2.160972 0.000000 8 H 3.407200 2.480978 0.000000 9 H 2.153394 4.302990 4.969271 0.000000 10 H 1.088359 2.486038 4.303350 2.484890 0.000000 11 O 4.758981 6.058750 4.900103 3.924957 5.701513 12 S 5.392888 6.176483 4.404397 5.107266 6.447604 13 O 6.238445 7.073461 5.261154 5.787889 7.275986 14 C 3.791016 5.395179 4.701071 2.687540 4.658244 15 H 4.027357 5.871609 5.522265 2.430748 4.716862 16 H 4.319722 5.903575 5.152749 3.156590 5.149002 17 C 4.299346 4.643205 2.677943 4.695101 5.386877 18 H 4.742236 4.984073 2.995748 5.162600 5.798501 19 H 4.823471 4.735239 2.447021 5.517146 5.891882 11 12 13 14 15 11 O 0.000000 12 S 1.665669 0.000000 13 O 2.536415 1.464221 0.000000 14 C 1.419419 2.666822 3.229908 0.000000 15 H 1.974252 3.539452 4.137773 1.113047 0.000000 16 H 2.098295 2.976016 3.010566 1.111141 1.817008 17 C 2.746956 1.820133 2.600849 2.998622 4.032166 18 H 3.453070 2.417989 2.560586 3.506937 4.611125 19 H 3.519448 2.382064 3.270970 3.975206 4.936546 16 17 18 19 16 H 0.000000 17 C 3.302064 0.000000 18 H 3.462297 1.115619 0.000000 19 H 4.384354 1.109710 1.766119 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 3.026418 -0.891622 0.074910 2 6 0 1.760126 -1.469775 0.081567 3 6 0 0.603018 -0.671256 -0.038896 4 6 0 0.744447 0.721428 -0.128518 5 6 0 2.027352 1.298145 -0.147240 6 6 0 3.163420 0.498281 -0.053325 7 1 0 3.913975 -1.516325 0.165367 8 1 0 1.658740 -2.550305 0.172674 9 1 0 2.131616 2.379330 -0.238107 10 1 0 4.155127 0.945963 -0.078292 11 8 0 -1.495544 1.169334 0.647844 12 16 0 -2.145768 -0.341251 0.383654 13 8 0 -2.979680 -0.273601 -0.817994 14 6 0 -0.450440 1.635191 -0.192087 15 1 0 -0.236649 2.635984 0.245612 16 1 0 -0.795179 1.754196 -1.241671 17 6 0 -0.717473 -1.350655 -0.120292 18 1 0 -0.885704 -1.706053 -1.164320 19 1 0 -0.749041 -2.267055 0.504745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3893109 0.6926931 0.5693240 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 341.2995585645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004123 -0.000781 -0.000939 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) = -0.777253228090E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 -0.000659853 0.000753666 -0.000020747 2 6 0.001190825 0.000389449 -0.000090344 3 6 -0.000013843 -0.002103280 0.000272017 4 6 -0.001998339 0.001691180 -0.000481308 5 6 0.000922438 -0.000378398 -0.000352468 6 6 0.000368492 -0.000998363 0.000157628 7 1 0.000191067 -0.000076179 0.000071123 8 1 -0.000325756 0.000040743 0.000166646 9 1 0.000030721 -0.000199123 -0.000292146 10 1 0.000050776 0.000200141 -0.000215585 11 8 -0.000494683 0.000375237 -0.002954471 12 16 0.008307785 0.002435506 -0.003010118 13 8 0.002137132 -0.000362519 0.002760337 14 6 -0.007530944 -0.000503829 0.003591962 15 1 -0.000111981 0.000270832 0.001780993 16 1 0.002627850 0.000912804 -0.002364121 17 6 -0.002829386 -0.002359012 0.000537388 18 1 -0.000628102 0.000085159 -0.000289908 19 1 -0.001234200 -0.000174015 0.000733123 ------------------------------------------------------------------- Cartesian Forces: Max 0.008307785 RMS 0.001987574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005689376 RMS 0.001353265 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 19 20 DE= -1.27D-03 DEPred=-9.79D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 3.7920D+00 1.3201D+00 Trust test= 1.29D+00 RLast= 4.40D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.01765 0.01866 0.01968 0.02025 Eigenvalues --- 0.02088 0.02124 0.02155 0.02210 0.02297 Eigenvalues --- 0.03496 0.04840 0.05656 0.06895 0.07292 Eigenvalues --- 0.07988 0.10174 0.10925 0.11848 0.12882 Eigenvalues --- 0.15162 0.15998 0.16004 0.16024 0.16177 Eigenvalues --- 0.19303 0.22000 0.22307 0.22900 0.24033 Eigenvalues --- 0.24770 0.30934 0.33662 0.33685 0.33702 Eigenvalues --- 0.33852 0.37063 0.37344 0.37680 0.39057 Eigenvalues --- 0.39848 0.40288 0.40880 0.42327 0.45503 Eigenvalues --- 0.46684 0.48469 0.53189 0.57428 0.83692 Eigenvalues --- 1.04907 RFO step: Lambda=-7.14076848D-04 EMin= 4.30087764D-03 Quartic linear search produced a step of 0.51221. Iteration 1 RMS(Cart)= 0.02892946 RMS(Int)= 0.00103457 Iteration 2 RMS(Cart)= 0.00097272 RMS(Int)= 0.00061284 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00061284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63059 -0.00002 0.00152 0.00113 0.00277 2.63337 R2 2.65037 -0.00087 -0.00095 -0.00204 -0.00279 2.64757 R3 2.05815 -0.00004 -0.00065 0.00010 -0.00054 2.05761 R4 2.66648 -0.00080 -0.00199 -0.00181 -0.00387 2.66262 R5 2.05809 -0.00020 -0.00003 -0.00063 -0.00065 2.05743 R6 2.65074 0.00087 0.00205 0.00227 0.00417 2.65491 R7 2.81049 -0.00021 0.00251 -0.00218 0.00078 2.81127 R8 2.65827 -0.00090 -0.00278 -0.00288 -0.00579 2.65248 R9 2.84513 -0.00022 0.00521 -0.00205 0.00272 2.84785 R10 2.63158 0.00010 0.00190 0.00122 0.00318 2.63476 R11 2.05979 -0.00021 -0.00020 -0.00065 -0.00085 2.05894 R12 2.05670 -0.00005 -0.00044 -0.00001 -0.00045 2.05625 R13 3.14766 0.00547 0.01062 0.00527 0.01576 3.16342 R14 2.68231 0.00534 -0.00268 0.01154 0.00822 2.69053 R15 2.76698 0.00322 0.00154 0.00222 0.00377 2.77074 R16 3.43955 0.00569 0.00426 0.02051 0.02534 3.46489 R17 2.10335 -0.00047 0.00165 -0.00257 -0.00092 2.10244 R18 2.09975 -0.00137 0.00186 -0.00358 -0.00171 2.09804 R19 2.10821 -0.00046 0.00340 -0.00228 0.00112 2.10933 R20 2.09705 -0.00070 0.00351 -0.00351 0.00000 2.09705 A1 2.09542 -0.00003 0.00062 -0.00006 0.00065 2.09607 A2 2.09750 -0.00019 -0.00040 -0.00135 -0.00179 2.09571 A3 2.09026 0.00022 -0.00022 0.00141 0.00115 2.09141 A4 2.10658 0.00001 -0.00120 -0.00028 -0.00165 2.10492 A5 2.09110 -0.00027 0.00066 -0.00175 -0.00100 2.09010 A6 2.08548 0.00026 0.00055 0.00202 0.00265 2.08814 A7 2.07674 0.00014 0.00025 0.00060 0.00079 2.07753 A8 2.06491 -0.00101 0.00399 -0.00280 0.00189 2.06679 A9 2.14073 0.00086 -0.00429 0.00240 -0.00253 2.13820 A10 2.09422 -0.00043 0.00158 -0.00068 0.00126 2.09548 A11 2.12382 -0.00065 -0.00981 -0.00461 -0.01606 2.10776 A12 2.06509 0.00108 0.00823 0.00522 0.01469 2.07978 A13 2.10323 0.00022 -0.00178 0.00054 -0.00156 2.10167 A14 2.08865 -0.00003 0.00178 0.00020 0.00214 2.09078 A15 2.09131 -0.00019 0.00000 -0.00073 -0.00058 2.09073 A16 2.08943 0.00011 0.00069 0.00021 0.00092 2.09035 A17 2.09295 0.00014 -0.00028 0.00125 0.00096 2.09390 A18 2.10081 -0.00024 -0.00041 -0.00147 -0.00189 2.09893 A19 2.08428 0.00190 -0.02080 0.01076 -0.01354 2.07074 A20 1.88661 0.00231 -0.00281 0.01840 0.01583 1.90244 A21 1.81370 -0.00451 -0.01192 -0.01652 -0.03003 1.78368 A22 1.81864 -0.00028 0.00141 -0.00340 -0.00224 1.81641 A23 1.93925 0.00008 -0.01954 0.00147 -0.02083 1.91841 A24 1.95699 -0.00012 0.00723 0.00207 0.01013 1.96712 A25 1.92956 0.00276 -0.00042 0.01617 0.01633 1.94589 A26 1.77606 0.00110 0.00768 0.01049 0.01958 1.79564 A27 1.94515 -0.00320 0.01537 -0.02593 -0.01001 1.93514 A28 1.91214 -0.00090 -0.00962 -0.00581 -0.01572 1.89642 A29 2.01334 0.00269 -0.00060 0.00969 0.00867 2.02202 A30 1.90777 -0.00107 -0.00522 -0.00167 -0.00678 1.90099 A31 1.95160 -0.00171 0.00507 -0.00852 -0.00335 1.94825 A32 1.89383 -0.00038 0.00530 -0.00564 -0.00032 1.89351 A33 1.85428 0.00001 -0.00203 0.00451 0.00273 1.85701 A34 1.83355 0.00031 -0.00255 0.00097 -0.00163 1.83192 D1 -0.00075 -0.00001 -0.00083 0.00219 0.00142 0.00067 D2 3.13235 0.00003 0.00049 0.00093 0.00149 3.13384 D3 -3.13831 -0.00005 -0.00196 0.00126 -0.00069 -3.13900 D4 -0.00521 -0.00001 -0.00064 0.00000 -0.00062 -0.00583 D5 0.02203 -0.00013 -0.00105 -0.00503 -0.00610 0.01592 D6 -3.12024 -0.00017 -0.00083 -0.00776 -0.00866 -3.12890 D7 -3.12358 -0.00008 0.00008 -0.00411 -0.00400 -3.12759 D8 0.01733 -0.00012 0.00029 -0.00684 -0.00655 0.01078 D9 -0.03064 0.00021 0.00369 0.00508 0.00877 -0.02187 D10 3.06887 0.00018 0.00239 0.01010 0.01264 3.08151 D11 3.11941 0.00017 0.00238 0.00636 0.00872 3.12813 D12 -0.06425 0.00014 0.00108 0.01138 0.01259 -0.05167 D13 0.04082 -0.00029 -0.00458 -0.00952 -0.01421 0.02660 D14 -3.08943 -0.00033 -0.00471 -0.00130 -0.00598 -3.09541 D15 -3.05678 -0.00020 -0.00342 -0.01463 -0.01836 -3.07514 D16 0.09617 -0.00025 -0.00355 -0.00641 -0.01014 0.08603 D17 2.73465 -0.00025 -0.01610 -0.00233 -0.01829 2.71637 D18 -1.40939 0.00035 -0.01364 -0.00412 -0.01784 -1.42722 D19 0.61334 -0.00093 -0.01699 -0.00893 -0.02588 0.58746 D20 -0.45065 -0.00030 -0.01734 0.00283 -0.01419 -0.46484 D21 1.68849 0.00029 -0.01488 0.00104 -0.01374 1.67475 D22 -2.57196 -0.00099 -0.01822 -0.00377 -0.02178 -2.59375 D23 -0.02009 0.00016 0.00280 0.00680 0.00973 -0.01036 D24 3.11925 0.00023 0.00241 0.01108 0.01360 3.13285 D25 3.11053 0.00019 0.00281 -0.00121 0.00144 3.11197 D26 -0.03332 0.00027 0.00242 0.00307 0.00531 -0.02801 D27 0.66008 -0.00074 0.05335 -0.00050 0.05201 0.71208 D28 2.63460 0.00060 0.05546 0.01454 0.06930 2.70390 D29 -1.50923 0.00134 0.04788 0.02020 0.06817 -1.44107 D30 -2.47035 -0.00077 0.05327 0.00763 0.06025 -2.41010 D31 -0.49582 0.00056 0.05537 0.02267 0.07754 -0.41829 D32 1.64353 0.00131 0.04779 0.02832 0.07640 1.71993 D33 -0.01165 0.00006 0.00008 0.00056 0.00056 -0.01109 D34 3.13063 0.00010 -0.00014 0.00330 0.00312 3.13374 D35 3.13220 -0.00002 0.00047 -0.00373 -0.00331 3.12888 D36 -0.00871 0.00002 0.00025 -0.00098 -0.00076 -0.00947 D37 -1.28424 0.00131 0.06393 0.00191 0.06551 -1.21873 D38 0.64077 -0.00010 0.05903 -0.00208 0.05559 0.69636 D39 -1.04074 -0.00068 -0.08424 -0.00316 -0.08700 -1.12774 D40 -3.12685 -0.00119 -0.08822 -0.01213 -0.09999 3.05635 D41 1.11970 0.00063 -0.08756 0.00004 -0.08802 1.03169 D42 0.10211 -0.00009 -0.00840 0.00058 -0.00780 0.09431 D43 -2.04445 -0.00029 -0.00528 0.00033 -0.00478 -2.04923 D44 2.27510 -0.00048 -0.00380 -0.00041 -0.00408 2.27102 D45 2.07656 0.00063 -0.01557 0.01321 -0.00254 2.07401 D46 -0.07000 0.00043 -0.01245 0.01296 0.00048 -0.06952 D47 -2.03364 0.00024 -0.01096 0.01223 0.00118 -2.03246 Item Value Threshold Converged? Maximum Force 0.005689 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.153796 0.001800 NO RMS Displacement 0.029076 0.001200 NO Predicted change in Energy=-6.055611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.269439 0.091493 -0.142161 2 6 0 -4.876211 0.063936 -0.135463 3 6 0 -4.135582 1.258816 -0.040582 4 6 0 -4.821708 2.483270 0.020603 5 6 0 -6.225192 2.503653 0.019289 6 6 0 -6.948371 1.313927 -0.054957 7 1 0 -6.833236 -0.837285 -0.213389 8 1 0 -4.354351 -0.889659 -0.196190 9 1 0 -6.752840 3.455269 0.075124 10 1 0 -8.036319 1.332242 -0.048429 11 8 0 -2.961894 3.738129 -0.831745 12 16 0 -1.729285 2.648084 -0.523877 13 8 0 -0.992622 3.084151 0.666483 14 6 0 -4.068365 3.787793 0.062890 15 1 0 -4.665337 4.641362 -0.328056 16 1 0 -3.733524 4.030909 1.093132 17 6 0 -2.652909 1.168205 0.040702 18 1 0 -2.360968 0.949888 1.095705 19 1 0 -2.262616 0.312020 -0.547582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393517 0.000000 3 C 2.434401 1.408997 0.000000 4 C 2.800538 2.424975 1.404920 0.000000 5 C 2.417962 2.792117 2.433038 1.403633 0.000000 6 C 1.401035 2.421323 2.813365 2.428120 1.394255 7 H 1.088838 2.155973 3.420649 3.889355 3.403781 8 H 2.152474 1.088747 2.165184 3.412049 3.880857 9 H 3.405272 3.881652 3.418747 2.162643 1.089542 10 H 2.161043 3.406238 3.901436 3.415165 2.158001 11 O 4.971251 4.201085 2.854904 2.400016 3.591282 12 S 5.224449 4.090456 2.820267 3.144313 4.530902 13 O 6.120025 4.984684 3.702699 3.929392 5.304303 14 C 4.306902 3.815635 2.531985 1.507015 2.510542 15 H 4.827940 4.586326 3.435825 2.191660 2.669007 16 H 4.845184 4.307209 3.021829 2.174775 3.113528 17 C 3.777835 2.488677 1.487661 2.536432 3.813802 18 H 4.188711 2.937198 2.129751 3.092304 4.301754 19 H 4.033315 2.657492 2.159044 3.403838 4.563618 6 7 8 9 10 6 C 0.000000 7 H 2.160109 0.000000 8 H 3.406565 2.479499 0.000000 9 H 2.154181 4.302990 4.970389 0.000000 10 H 1.088122 2.486255 4.302972 2.483913 0.000000 11 O 4.729921 6.025286 4.874351 3.908157 5.670244 12 S 5.407284 6.188256 4.417463 5.123130 6.460353 13 O 6.255007 7.089753 5.276039 5.802374 7.293418 14 C 3.798464 5.395571 4.693343 2.705019 4.667631 15 H 4.044583 5.893090 5.541326 2.434551 4.732017 16 H 4.362950 5.917307 5.124428 3.237896 5.205766 17 C 4.298997 4.643456 2.680639 4.694814 5.386645 18 H 4.743502 4.990881 3.004414 5.158203 5.802141 19 H 4.816927 4.724738 2.437799 5.516329 5.884356 11 12 13 14 15 11 O 0.000000 12 S 1.674010 0.000000 13 O 2.559376 1.466214 0.000000 14 C 1.423769 2.667308 3.212418 0.000000 15 H 1.992800 3.554140 4.111307 1.112562 0.000000 16 H 2.094346 2.922995 2.931028 1.110235 1.805742 17 C 2.731510 1.833541 2.611322 2.977624 4.030963 18 H 3.442451 2.430214 2.571319 3.469238 4.578667 19 H 3.508270 2.396288 3.282003 3.964139 4.956254 16 17 18 19 16 H 0.000000 17 C 3.235801 0.000000 18 H 3.372922 1.116209 0.000000 19 H 4.322689 1.109711 1.765486 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 3.027770 -0.892419 0.079273 2 6 0 1.759905 -1.470652 0.071882 3 6 0 0.607164 -0.670159 -0.053302 4 6 0 0.751972 0.724324 -0.144123 5 6 0 2.032154 1.299923 -0.141927 6 6 0 3.167055 0.496775 -0.037517 7 1 0 3.912904 -1.519415 0.174044 8 1 0 1.658453 -2.551417 0.155698 9 1 0 2.139651 2.381276 -0.220798 10 1 0 4.158505 0.945104 -0.043421 11 8 0 -1.462046 1.156960 0.675039 12 16 0 -2.157828 -0.339261 0.393050 13 8 0 -2.994200 -0.257995 -0.808475 14 6 0 -0.456492 1.621560 -0.219458 15 1 0 -0.251269 2.650432 0.150813 16 1 0 -0.849213 1.688775 -1.255736 17 6 0 -0.716993 -1.343410 -0.133782 18 1 0 -0.887053 -1.683158 -1.183341 19 1 0 -0.741977 -2.270795 0.475145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3974746 0.6896532 0.5686896 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 341.2121383978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000753 -0.000668 0.000588 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) = -0.783998872620E-01 A.U. after 16 cycles NFock= 15 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 -0.000286661 0.000558454 -0.000038564 2 6 0.000473736 0.000173935 -0.000125742 3 6 0.000781350 -0.000715164 -0.000210483 4 6 0.000488243 0.002474750 0.000010010 5 6 0.000120856 -0.000419449 -0.000330884 6 6 0.000300454 -0.000482769 0.000076496 7 1 0.000065932 -0.000183429 0.000075958 8 1 -0.000242158 -0.000039334 0.000042663 9 1 -0.000029077 -0.000013355 -0.000074819 10 1 -0.000065950 0.000162811 -0.000091624 11 8 0.001434864 0.001199786 -0.001567766 12 16 0.001601604 -0.000231757 -0.000537781 13 8 0.000172215 -0.000436970 0.000390239 14 6 -0.005968542 -0.001277301 0.002956732 15 1 0.000847233 -0.000947107 0.000323015 16 1 0.001461683 0.000015245 -0.001504406 17 6 -0.000079142 -0.001171791 0.000899264 18 1 -0.000130335 0.000691590 -0.000908900 19 1 -0.000946305 0.000641855 0.000616592 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968542 RMS 0.001151099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816835 RMS 0.000557472 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 20 21 DE= -6.75D-04 DEPred=-6.06D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 3.7920D+00 7.8740D-01 Trust test= 1.11D+00 RLast= 2.62D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.01753 0.01867 0.01966 0.02021 Eigenvalues --- 0.02086 0.02124 0.02155 0.02209 0.02298 Eigenvalues --- 0.03453 0.04907 0.05697 0.06911 0.07315 Eigenvalues --- 0.08055 0.10192 0.10840 0.11598 0.12920 Eigenvalues --- 0.13209 0.15958 0.16000 0.16008 0.16027 Eigenvalues --- 0.18893 0.21860 0.22002 0.22685 0.23999 Eigenvalues --- 0.24622 0.31083 0.33662 0.33685 0.33699 Eigenvalues --- 0.33850 0.37025 0.37362 0.37672 0.38726 Eigenvalues --- 0.39690 0.40266 0.40954 0.42335 0.44188 Eigenvalues --- 0.45645 0.48474 0.53338 0.57196 0.83678 Eigenvalues --- 1.04902 RFO step: Lambda=-1.20256898D-04 EMin= 4.99469336D-03 Quartic linear search produced a step of 0.28949. Iteration 1 RMS(Cart)= 0.01128695 RMS(Int)= 0.00013507 Iteration 2 RMS(Cart)= 0.00011787 RMS(Int)= 0.00007854 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00000 0.00080 0.00005 0.00087 2.63423 R2 2.64757 -0.00048 -0.00081 -0.00079 -0.00157 2.64600 R3 2.05761 0.00012 -0.00016 0.00045 0.00030 2.05790 R4 2.66262 -0.00019 -0.00112 0.00020 -0.00092 2.66169 R5 2.05743 -0.00008 -0.00019 -0.00015 -0.00034 2.05710 R6 2.65491 0.00052 0.00121 0.00073 0.00189 2.65681 R7 2.81127 -0.00061 0.00023 -0.00134 -0.00108 2.81019 R8 2.65248 -0.00011 -0.00168 0.00042 -0.00127 2.65121 R9 2.84785 -0.00203 0.00079 -0.00506 -0.00434 2.84351 R10 2.63476 -0.00010 0.00092 -0.00023 0.00071 2.63547 R11 2.05894 0.00000 -0.00025 0.00018 -0.00007 2.05886 R12 2.05625 0.00007 -0.00013 0.00029 0.00016 2.05641 R13 3.16342 0.00147 0.00456 0.00164 0.00622 3.16964 R14 2.69053 0.00282 0.00238 0.00607 0.00838 2.69891 R15 2.77074 0.00027 0.00109 0.00013 0.00122 2.77196 R16 3.46489 0.00051 0.00733 -0.00172 0.00569 3.47058 R17 2.10244 -0.00129 -0.00027 -0.00358 -0.00384 2.09860 R18 2.09804 -0.00095 -0.00050 -0.00202 -0.00251 2.09553 R19 2.10933 -0.00103 0.00032 -0.00250 -0.00217 2.10716 R20 2.09705 -0.00115 0.00000 -0.00266 -0.00266 2.09439 A1 2.09607 0.00005 0.00019 0.00005 0.00024 2.09631 A2 2.09571 -0.00018 -0.00052 -0.00079 -0.00131 2.09440 A3 2.09141 0.00013 0.00033 0.00074 0.00107 2.09248 A4 2.10492 0.00007 -0.00048 0.00026 -0.00025 2.10467 A5 2.09010 -0.00027 -0.00029 -0.00147 -0.00175 2.08835 A6 2.08814 0.00020 0.00077 0.00121 0.00200 2.09013 A7 2.07753 -0.00006 0.00023 -0.00003 0.00019 2.07772 A8 2.06679 -0.00029 0.00055 -0.00025 0.00040 2.06719 A9 2.13820 0.00036 -0.00073 0.00033 -0.00050 2.13769 A10 2.09548 -0.00025 0.00036 -0.00084 -0.00044 2.09504 A11 2.10776 -0.00018 -0.00465 -0.00039 -0.00525 2.10251 A12 2.07978 0.00043 0.00425 0.00118 0.00560 2.08538 A13 2.10167 0.00018 -0.00045 0.00076 0.00026 2.10193 A14 2.09078 -0.00005 0.00062 -0.00036 0.00029 2.09107 A15 2.09073 -0.00012 -0.00017 -0.00040 -0.00054 2.09019 A16 2.09035 0.00003 0.00027 -0.00011 0.00015 2.09050 A17 2.09390 0.00015 0.00028 0.00089 0.00117 2.09507 A18 2.09893 -0.00017 -0.00055 -0.00078 -0.00132 2.09760 A19 2.07074 -0.00009 -0.00392 0.00010 -0.00424 2.06650 A20 1.90244 0.00072 0.00458 -0.00255 0.00199 1.90443 A21 1.78368 -0.00084 -0.00869 0.00091 -0.00791 1.77576 A22 1.81641 -0.00072 -0.00065 -0.00411 -0.00479 1.81162 A23 1.91841 0.00029 -0.00603 0.00220 -0.00415 1.91426 A24 1.96712 0.00013 0.00293 0.00177 0.00476 1.97188 A25 1.94589 0.00107 0.00473 0.00618 0.01091 1.95680 A26 1.79564 -0.00021 0.00567 -0.00459 0.00129 1.79693 A27 1.93514 -0.00154 -0.00290 -0.01185 -0.01467 1.92048 A28 1.89642 0.00010 -0.00455 0.00507 0.00042 1.89684 A29 2.02202 0.00065 0.00251 0.00078 0.00324 2.02525 A30 1.90099 0.00003 -0.00196 0.00380 0.00186 1.90285 A31 1.94825 -0.00067 -0.00097 -0.00496 -0.00594 1.94231 A32 1.89351 -0.00040 -0.00009 -0.00419 -0.00428 1.88924 A33 1.85701 0.00012 0.00079 0.00265 0.00348 1.86048 A34 1.83192 0.00023 -0.00047 0.00196 0.00148 1.83340 D1 0.00067 -0.00001 0.00041 0.00133 0.00175 0.00242 D2 3.13384 0.00001 0.00043 0.00067 0.00111 3.13495 D3 -3.13900 0.00000 -0.00020 0.00175 0.00155 -3.13745 D4 -0.00583 0.00002 -0.00018 0.00109 0.00091 -0.00492 D5 0.01592 -0.00006 -0.00177 -0.00178 -0.00355 0.01237 D6 -3.12890 -0.00006 -0.00251 -0.00236 -0.00488 -3.13378 D7 -3.12759 -0.00007 -0.00116 -0.00221 -0.00336 -3.13094 D8 0.01078 -0.00007 -0.00190 -0.00278 -0.00468 0.00609 D9 -0.02187 0.00011 0.00254 0.00145 0.00398 -0.01789 D10 3.08151 0.00002 0.00366 0.00288 0.00657 3.08808 D11 3.12813 0.00010 0.00252 0.00212 0.00464 3.13277 D12 -0.05167 0.00001 0.00364 0.00356 0.00722 -0.04444 D13 0.02660 -0.00014 -0.00411 -0.00378 -0.00791 0.01869 D14 -3.09541 -0.00022 -0.00173 -0.00139 -0.00314 -3.09855 D15 -3.07514 -0.00004 -0.00532 -0.00527 -0.01063 -3.08577 D16 0.08603 -0.00012 -0.00293 -0.00288 -0.00586 0.08017 D17 2.71637 -0.00020 -0.00529 -0.00410 -0.00938 2.70699 D18 -1.42722 -0.00024 -0.00516 -0.00606 -0.01124 -1.43846 D19 0.58746 -0.00031 -0.00749 -0.00421 -0.01170 0.57577 D20 -0.46484 -0.00030 -0.00411 -0.00262 -0.00668 -0.47152 D21 1.67475 -0.00033 -0.00398 -0.00458 -0.00854 1.66621 D22 -2.59375 -0.00041 -0.00631 -0.00273 -0.00900 -2.60274 D23 -0.01036 0.00007 0.00282 0.00336 0.00620 -0.00416 D24 3.13285 0.00007 0.00394 0.00263 0.00659 3.13944 D25 3.11197 0.00014 0.00042 0.00099 0.00136 3.11333 D26 -0.02801 0.00014 0.00154 0.00025 0.00174 -0.02626 D27 0.71208 -0.00002 0.01506 0.00207 0.01697 0.72905 D28 2.70390 -0.00002 0.02006 -0.00118 0.01874 2.72264 D29 -1.44107 0.00100 0.01973 0.01137 0.03115 -1.40991 D30 -2.41010 -0.00009 0.01744 0.00446 0.02178 -2.38832 D31 -0.41829 -0.00009 0.02245 0.00121 0.02355 -0.39473 D32 1.71993 0.00093 0.02212 0.01377 0.03596 1.75590 D33 -0.01109 0.00003 0.00016 -0.00056 -0.00041 -0.01150 D34 3.13374 0.00003 0.00090 0.00002 0.00091 3.13465 D35 3.12888 0.00004 -0.00096 0.00018 -0.00080 3.12809 D36 -0.00947 0.00003 -0.00022 0.00075 0.00052 -0.00894 D37 -1.21873 0.00034 0.01896 -0.00488 0.01406 -1.20467 D38 0.69636 -0.00058 0.01609 -0.00996 0.00592 0.70229 D39 -1.12774 0.00008 -0.02519 0.00549 -0.01974 -1.14748 D40 3.05635 -0.00009 -0.02895 0.00492 -0.02401 3.03234 D41 1.03169 0.00058 -0.02548 0.00673 -0.01878 1.01291 D42 0.09431 0.00002 -0.00226 0.00654 0.00428 0.09859 D43 -2.04923 -0.00017 -0.00138 0.00429 0.00292 -2.04630 D44 2.27102 -0.00031 -0.00118 0.00268 0.00151 2.27253 D45 2.07401 0.00024 -0.00074 0.00269 0.00195 2.07597 D46 -0.06952 0.00006 0.00014 0.00045 0.00060 -0.06892 D47 -2.03246 -0.00009 0.00034 -0.00117 -0.00081 -2.03328 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.056356 0.001800 NO RMS Displacement 0.011279 0.001200 NO Predicted change in Energy=-9.758235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.269722 0.090702 -0.143074 2 6 0 -4.876041 0.064613 -0.131248 3 6 0 -4.137574 1.260206 -0.035755 4 6 0 -4.825902 2.484560 0.025731 5 6 0 -6.228697 2.502887 0.014412 6 6 0 -6.950114 1.311833 -0.062636 7 1 0 -6.831158 -0.839762 -0.213341 8 1 0 -4.354726 -0.889328 -0.187887 9 1 0 -6.758351 3.453678 0.064242 10 1 0 -8.038158 1.330350 -0.064618 11 8 0 -2.971152 3.734159 -0.840148 12 16 0 -1.728689 2.649408 -0.535296 13 8 0 -0.990272 3.086735 0.654310 14 6 0 -4.068632 3.783999 0.072441 15 1 0 -4.662608 4.645573 -0.299256 16 1 0 -3.703702 4.018088 1.093077 17 6 0 -2.655129 1.172677 0.042547 18 1 0 -2.358463 0.965064 1.097178 19 1 0 -2.271683 0.310760 -0.539184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393975 0.000000 3 C 2.434197 1.408508 0.000000 4 C 2.800655 2.425551 1.405922 0.000000 5 C 2.417669 2.792145 2.433016 1.402961 0.000000 6 C 1.400202 2.421166 2.813142 2.428039 1.394628 7 H 1.088995 2.155717 3.420058 3.889643 3.404135 8 H 2.151668 1.088568 2.165824 3.413320 3.880698 9 H 3.404606 3.881632 3.419033 2.162182 1.089504 10 H 2.161076 3.406687 3.901322 3.414521 2.157601 11 O 4.963996 4.194843 2.850970 2.398196 3.585792 12 S 5.227025 4.092705 2.825269 3.151928 4.535826 13 O 6.122469 4.984929 3.703769 3.933164 5.309561 14 C 4.304845 3.811460 2.527051 1.504720 2.512070 15 H 4.832604 4.589006 3.435957 2.191406 2.672476 16 H 4.851483 4.301547 3.011381 2.179511 3.136073 17 C 3.777620 2.488064 1.487090 2.536449 3.813219 18 H 4.195316 2.942454 2.129761 3.089517 4.303021 19 H 4.023636 2.647580 2.153239 3.401260 4.557395 6 7 8 9 10 6 C 0.000000 7 H 2.160144 0.000000 8 H 3.405413 2.477059 0.000000 9 H 2.154152 4.303019 4.970179 0.000000 10 H 1.088204 2.487640 4.302306 2.482546 0.000000 11 O 4.722746 6.017747 4.869943 3.903776 5.661652 12 S 5.410711 6.189761 4.420340 5.128722 6.463037 13 O 6.259713 7.091272 5.276165 5.809781 7.298934 14 C 3.799051 5.393736 4.689307 2.709939 4.668653 15 H 4.050000 5.899059 5.544576 2.438214 4.737099 16 H 4.381630 5.923378 5.113455 3.272299 5.229886 17 C 4.298526 4.642694 2.682087 4.694664 5.386404 18 H 4.748544 4.997985 3.012511 5.159376 5.808798 19 H 4.808010 4.713670 2.429545 5.511102 5.875118 11 12 13 14 15 11 O 0.000000 12 S 1.677299 0.000000 13 O 2.564458 1.466860 0.000000 14 C 1.428204 2.670575 3.209524 0.000000 15 H 1.996062 3.556441 4.101867 1.110530 0.000000 16 H 2.086770 2.902682 2.902178 1.108905 1.803283 17 C 2.727675 1.836553 2.609525 2.969492 4.025892 18 H 3.434604 2.428703 2.563116 3.452702 4.561278 19 H 3.507063 2.400860 3.282145 3.958092 4.956278 16 17 18 19 16 H 0.000000 17 C 3.209280 0.000000 18 H 3.336261 1.115060 0.000000 19 H 4.296421 1.108306 1.764461 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 3.027092 -0.893983 0.081101 2 6 0 1.758241 -1.471038 0.067220 3 6 0 0.607438 -0.668964 -0.060157 4 6 0 0.754559 0.726253 -0.151487 5 6 0 2.034860 1.299790 -0.137897 6 6 0 3.168432 0.494701 -0.029107 7 1 0 3.910564 -1.523548 0.176158 8 1 0 1.657267 -2.551962 0.147138 9 1 0 2.144657 2.381285 -0.210911 10 1 0 4.159842 0.943344 -0.025471 11 8 0 -1.453799 1.156828 0.678635 12 16 0 -2.160583 -0.338382 0.399104 13 8 0 -2.997658 -0.256884 -0.802703 14 6 0 -0.455261 1.617269 -0.232782 15 1 0 -0.256062 2.651944 0.117993 16 1 0 -0.870918 1.664236 -1.259764 17 6 0 -0.717741 -1.339117 -0.139100 18 1 0 -0.895192 -1.671179 -1.188674 19 1 0 -0.734896 -2.269024 0.463661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4002002 0.6889665 0.5686028 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 341.2226897816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000206 0.000287 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) = -0.785227264753E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.000107995 0.000155094 -0.000032555 2 6 0.000196063 0.000173806 -0.000068031 3 6 0.000250295 -0.000277493 -0.000146338 4 6 0.000750433 0.001340985 -0.000021429 5 6 0.000025720 -0.000159255 -0.000183979 6 6 0.000048849 -0.000118483 0.000012635 7 1 0.000022825 -0.000094839 0.000037047 8 1 -0.000066331 -0.000033209 -0.000013195 9 1 -0.000023125 0.000040834 -0.000000902 10 1 -0.000047557 0.000074774 -0.000026885 11 8 0.001248951 0.000754519 -0.000948826 12 16 -0.000757421 -0.000213001 0.000240831 13 8 -0.000024428 -0.000288696 -0.000314312 14 6 -0.002550337 -0.000751278 0.001529291 15 1 0.000410133 -0.000538829 -0.000094216 16 1 0.000440715 -0.000166835 -0.000356610 17 6 0.000420156 -0.000706726 0.000515524 18 1 -0.000079186 0.000505793 -0.000385992 19 1 -0.000157759 0.000302839 0.000257942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550337 RMS 0.000567945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235841 RMS 0.000250666 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.23D-04 DEPred=-9.76D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 3.7920D+00 2.5858D-01 Trust test= 1.26D+00 RLast= 8.62D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00493 0.01716 0.01858 0.01945 0.02012 Eigenvalues --- 0.02063 0.02123 0.02154 0.02205 0.02294 Eigenvalues --- 0.03230 0.04595 0.05656 0.06990 0.07336 Eigenvalues --- 0.07718 0.10262 0.10912 0.11478 0.12822 Eigenvalues --- 0.13493 0.15946 0.15999 0.16007 0.16035 Eigenvalues --- 0.19772 0.22001 0.22626 0.23651 0.23996 Eigenvalues --- 0.24589 0.31055 0.33659 0.33685 0.33700 Eigenvalues --- 0.33850 0.36809 0.37302 0.37526 0.37916 Eigenvalues --- 0.39497 0.40335 0.40963 0.41167 0.42398 Eigenvalues --- 0.45593 0.48476 0.53300 0.57163 0.83627 Eigenvalues --- 1.06359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-1.44110461D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37683 -0.37683 Iteration 1 RMS(Cart)= 0.00678865 RMS(Int)= 0.00003248 Iteration 2 RMS(Cart)= 0.00003346 RMS(Int)= 0.00001274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 0.00006 0.00033 0.00015 0.00048 2.63471 R2 2.64600 -0.00009 -0.00059 0.00002 -0.00056 2.64543 R3 2.05790 0.00007 0.00011 0.00013 0.00024 2.05815 R4 2.66169 -0.00013 -0.00035 -0.00031 -0.00066 2.66103 R5 2.05710 0.00000 -0.00013 0.00005 -0.00007 2.05702 R6 2.65681 0.00030 0.00071 0.00033 0.00103 2.65784 R7 2.81019 -0.00022 -0.00041 0.00013 -0.00028 2.80991 R8 2.65121 0.00002 -0.00048 0.00012 -0.00036 2.65085 R9 2.84351 -0.00124 -0.00163 -0.00204 -0.00368 2.83983 R10 2.63547 -0.00002 0.00027 0.00001 0.00028 2.63575 R11 2.05886 0.00005 -0.00003 0.00017 0.00015 2.05901 R12 2.05641 0.00005 0.00006 0.00012 0.00017 2.05658 R13 3.16964 -0.00008 0.00234 -0.00018 0.00216 3.17180 R14 2.69891 0.00123 0.00316 0.00281 0.00597 2.70488 R15 2.77196 -0.00035 0.00046 -0.00038 0.00008 2.77205 R16 3.47058 -0.00036 0.00214 -0.00246 -0.00030 3.47028 R17 2.09860 -0.00061 -0.00145 -0.00090 -0.00234 2.09625 R18 2.09553 -0.00022 -0.00095 -0.00008 -0.00103 2.09450 R19 2.10716 -0.00048 -0.00082 -0.00054 -0.00136 2.10580 R20 2.09439 -0.00043 -0.00100 -0.00017 -0.00117 2.09323 A1 2.09631 0.00001 0.00009 -0.00009 0.00001 2.09631 A2 2.09440 -0.00007 -0.00049 -0.00026 -0.00075 2.09365 A3 2.09248 0.00006 0.00040 0.00034 0.00074 2.09322 A4 2.10467 0.00006 -0.00010 0.00018 0.00008 2.10475 A5 2.08835 -0.00010 -0.00066 -0.00031 -0.00097 2.08739 A6 2.09013 0.00005 0.00075 0.00013 0.00089 2.09102 A7 2.07772 -0.00002 0.00007 0.00011 0.00018 2.07790 A8 2.06719 -0.00001 0.00015 0.00026 0.00044 2.06763 A9 2.13769 0.00003 -0.00019 -0.00032 -0.00053 2.13716 A10 2.09504 -0.00013 -0.00017 -0.00042 -0.00059 2.09445 A11 2.10251 0.00019 -0.00198 0.00079 -0.00123 2.10128 A12 2.08538 -0.00007 0.00211 -0.00036 0.00178 2.08716 A13 2.10193 0.00010 0.00010 0.00040 0.00049 2.10242 A14 2.09107 -0.00005 0.00011 -0.00028 -0.00016 2.09091 A15 2.09019 -0.00005 -0.00021 -0.00012 -0.00032 2.08986 A16 2.09050 -0.00002 0.00006 -0.00017 -0.00012 2.09038 A17 2.09507 0.00008 0.00044 0.00040 0.00084 2.09592 A18 2.09760 -0.00006 -0.00050 -0.00023 -0.00073 2.09687 A19 2.06650 -0.00055 -0.00160 -0.00246 -0.00408 2.06242 A20 1.90443 0.00011 0.00075 0.00067 0.00141 1.90584 A21 1.77576 0.00044 -0.00298 0.00318 0.00018 1.77594 A22 1.81162 -0.00031 -0.00181 0.00025 -0.00156 1.81006 A23 1.91426 0.00001 -0.00156 -0.00108 -0.00269 1.91157 A24 1.97188 0.00009 0.00179 0.00043 0.00222 1.97410 A25 1.95680 0.00017 0.00411 0.00096 0.00504 1.96184 A26 1.79693 -0.00029 0.00048 -0.00225 -0.00175 1.79518 A27 1.92048 -0.00022 -0.00553 -0.00053 -0.00604 1.91444 A28 1.89684 0.00020 0.00016 0.00221 0.00231 1.89916 A29 2.02525 -0.00027 0.00122 -0.00201 -0.00080 2.02445 A30 1.90285 0.00020 0.00070 0.00170 0.00240 1.90525 A31 1.94231 0.00004 -0.00224 -0.00017 -0.00240 1.93992 A32 1.88924 -0.00009 -0.00161 -0.00049 -0.00210 1.88714 A33 1.86048 0.00005 0.00131 0.00024 0.00155 1.86203 A34 1.83340 0.00008 0.00056 0.00097 0.00153 1.83492 D1 0.00242 -0.00001 0.00066 0.00020 0.00086 0.00328 D2 3.13495 0.00000 0.00042 0.00087 0.00129 3.13624 D3 -3.13745 0.00000 0.00059 0.00027 0.00085 -3.13659 D4 -0.00492 0.00002 0.00034 0.00094 0.00128 -0.00364 D5 0.01237 -0.00002 -0.00134 -0.00057 -0.00191 0.01046 D6 -3.13378 -0.00001 -0.00184 -0.00078 -0.00262 -3.13640 D7 -3.13094 -0.00003 -0.00127 -0.00064 -0.00190 -3.13285 D8 0.00609 -0.00002 -0.00176 -0.00085 -0.00262 0.00348 D9 -0.01789 0.00004 0.00150 0.00045 0.00195 -0.01594 D10 3.08808 -0.00001 0.00247 0.00220 0.00468 3.09276 D11 3.13277 0.00002 0.00175 -0.00021 0.00154 3.13431 D12 -0.04444 -0.00002 0.00272 0.00154 0.00426 -0.04018 D13 0.01869 -0.00003 -0.00298 -0.00075 -0.00373 0.01496 D14 -3.09855 -0.00009 -0.00118 -0.00091 -0.00210 -3.10065 D15 -3.08577 0.00002 -0.00401 -0.00259 -0.00660 -3.09237 D16 0.08017 -0.00004 -0.00221 -0.00274 -0.00496 0.07521 D17 2.70699 -0.00013 -0.00353 -0.00389 -0.00742 2.69957 D18 -1.43846 -0.00028 -0.00423 -0.00463 -0.00886 -1.44732 D19 0.57577 -0.00003 -0.00441 -0.00253 -0.00694 0.56883 D20 -0.47152 -0.00018 -0.00252 -0.00206 -0.00458 -0.47610 D21 1.66621 -0.00033 -0.00322 -0.00280 -0.00602 1.66019 D22 -2.60274 -0.00008 -0.00339 -0.00071 -0.00410 -2.60684 D23 -0.00416 0.00000 0.00234 0.00040 0.00274 -0.00142 D24 3.13944 -0.00001 0.00248 0.00052 0.00300 -3.14074 D25 3.11333 0.00006 0.00051 0.00056 0.00107 3.11440 D26 -0.02626 0.00006 0.00066 0.00069 0.00134 -0.02493 D27 0.72905 0.00027 0.00639 0.00506 0.01144 0.74050 D28 2.72264 -0.00004 0.00706 0.00186 0.00890 2.73154 D29 -1.40991 0.00043 0.01174 0.00586 0.01763 -1.39228 D30 -2.38832 0.00021 0.00821 0.00491 0.01311 -2.37522 D31 -0.39473 -0.00010 0.00888 0.00171 0.01056 -0.38417 D32 1.75590 0.00037 0.01355 0.00571 0.01929 1.77519 D33 -0.01150 0.00002 -0.00016 0.00027 0.00011 -0.01139 D34 3.13465 0.00001 0.00034 0.00048 0.00082 3.13547 D35 3.12809 0.00003 -0.00030 0.00015 -0.00016 3.12793 D36 -0.00894 0.00002 0.00020 0.00036 0.00055 -0.00839 D37 -1.20467 -0.00017 0.00530 -0.00554 -0.00025 -1.20492 D38 0.70229 -0.00028 0.00223 -0.00364 -0.00142 0.70086 D39 -1.14748 0.00012 -0.00744 0.00036 -0.00708 -1.15456 D40 3.03234 0.00018 -0.00905 0.00161 -0.00742 3.02492 D41 1.01291 0.00019 -0.00708 0.00047 -0.00660 1.00631 D42 0.09859 0.00001 0.00161 0.00395 0.00555 0.10413 D43 -2.04630 0.00000 0.00110 0.00352 0.00461 -2.04169 D44 2.27253 -0.00008 0.00057 0.00251 0.00308 2.27560 D45 2.07597 0.00019 0.00074 0.00589 0.00662 2.08259 D46 -0.06892 0.00018 0.00023 0.00546 0.00569 -0.06324 D47 -2.03328 0.00010 -0.00031 0.00445 0.00415 -2.02913 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.029536 0.001800 NO RMS Displacement 0.006787 0.001200 NO Predicted change in Energy=-2.427048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.269899 0.090509 -0.144192 2 6 0 -4.875995 0.064921 -0.128206 3 6 0 -4.138322 1.260505 -0.031619 4 6 0 -4.827272 2.485171 0.029170 5 6 0 -6.229822 2.502616 0.011468 6 6 0 -6.950804 1.311279 -0.067924 7 1 0 -6.830172 -0.840801 -0.214516 8 1 0 -4.355116 -0.889328 -0.182889 9 1 0 -6.760163 3.453284 0.057911 10 1 0 -8.038904 1.330491 -0.075553 11 8 0 -2.977113 3.734076 -0.843802 12 16 0 -1.732544 2.648839 -0.542999 13 8 0 -0.986325 3.086942 0.641497 14 6 0 -4.069711 3.782043 0.079628 15 1 0 -4.662118 4.646695 -0.283626 16 1 0 -3.690189 4.010347 1.095652 17 6 0 -2.655857 1.174389 0.045074 18 1 0 -2.355101 0.974775 1.099332 19 1 0 -2.275344 0.309450 -0.532909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394230 0.000000 3 C 2.434170 1.408159 0.000000 4 C 2.801005 2.425851 1.406469 0.000000 5 C 2.417457 2.791902 2.432914 1.402770 0.000000 6 C 1.399903 2.421131 2.813175 2.428340 1.394777 7 H 1.089124 2.155595 3.419795 3.890126 3.404399 8 H 2.151272 1.088529 2.166025 3.413963 3.880410 9 H 3.404330 3.881460 3.419115 2.161975 1.089581 10 H 2.161399 3.407115 3.901457 3.414503 2.157366 11 O 4.960592 4.192914 2.850720 2.396859 3.581633 12 S 5.224145 4.090229 2.824314 3.151430 4.533688 13 O 6.124710 4.985438 3.704598 3.935728 5.313439 14 C 4.303295 3.809237 2.524923 1.502772 2.511505 15 H 4.833552 4.589396 3.435717 2.190274 2.672424 16 H 4.853581 4.297715 3.005528 2.180942 3.146179 17 C 3.777819 2.487962 1.486943 2.536424 3.812944 18 H 4.201656 2.947810 2.130860 3.088393 4.304788 19 H 4.019391 2.643287 2.150926 3.400299 4.554583 6 7 8 9 10 6 C 0.000000 7 H 2.160438 0.000000 8 H 3.404921 2.475734 0.000000 9 H 2.154150 4.303287 4.969961 0.000000 10 H 1.088296 2.488946 4.302257 2.481782 0.000000 11 O 4.718278 6.014280 4.869452 3.899153 5.655895 12 S 5.407865 6.186380 4.418844 5.126907 6.459622 13 O 6.263487 7.092988 5.276276 5.814808 7.303297 14 C 3.798308 5.392342 4.687438 2.710551 4.667835 15 H 4.050878 5.900665 5.545444 2.437759 4.737424 16 H 4.389817 5.925342 5.107212 3.288156 5.240675 17 C 4.298613 4.642551 2.682979 4.694556 5.386660 18 H 4.753546 5.004875 3.019773 5.160633 5.814851 19 H 4.804145 4.708600 2.425909 5.508753 5.871143 11 12 13 14 15 11 O 0.000000 12 S 1.678444 0.000000 13 O 2.566736 1.466904 0.000000 14 C 1.431361 2.670985 3.210316 0.000000 15 H 1.996474 3.555433 4.098797 1.109289 0.000000 16 H 2.084775 2.893312 2.893063 1.108361 1.803328 17 C 2.728608 1.836393 2.607857 2.966485 4.023684 18 H 3.431678 2.426379 2.558205 3.443898 4.551691 19 H 3.509586 2.401556 3.279521 3.956495 4.956866 16 17 18 19 16 H 0.000000 17 C 3.196282 0.000000 18 H 3.316198 1.114343 0.000000 19 H 4.283764 1.107689 1.764434 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 3.026094 -0.894737 0.083199 2 6 0 1.756855 -1.471406 0.064113 3 6 0 0.606988 -0.668976 -0.065594 4 6 0 0.754757 0.726757 -0.156412 5 6 0 2.035138 1.299421 -0.135376 6 6 0 3.168221 0.493876 -0.023014 7 1 0 3.908689 -1.525597 0.179285 8 1 0 1.656258 -2.552458 0.142236 9 1 0 2.145735 2.381127 -0.205142 10 1 0 4.159370 0.943220 -0.012943 11 8 0 -1.449924 1.159064 0.678707 12 16 0 -2.158380 -0.337335 0.402920 13 8 0 -3.001881 -0.258300 -0.794605 14 6 0 -0.454110 1.615305 -0.242700 15 1 0 -0.257693 2.652051 0.099500 16 1 0 -0.879983 1.651088 -1.265351 17 6 0 -0.718777 -1.337701 -0.144027 18 1 0 -0.902226 -1.664258 -1.193535 19 1 0 -0.732631 -2.269166 0.455268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013619 0.6891632 0.5687885 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 341.2450990531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000299 -0.000206 0.000143 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) = -0.785552459834E-01 A.U. after 15 cycles NFock= 14 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 -0.000038830 0.000021648 -0.000002862 2 6 -0.000001576 0.000085606 -0.000084826 3 6 0.000072454 -0.000082011 -0.000119695 4 6 0.000444949 0.000305861 0.000070104 5 6 -0.000055913 -0.000029655 -0.000122199 6 6 -0.000014711 -0.000013437 -0.000021892 7 1 0.000001094 -0.000011786 0.000012948 8 1 0.000016102 -0.000022084 -0.000008626 9 1 -0.000017295 0.000030623 0.000029452 10 1 -0.000005640 0.000005819 0.000010207 11 8 0.000708758 0.000306203 0.000064528 12 16 -0.000883207 0.000153291 -0.000219953 13 8 -0.000096340 -0.000141725 -0.000327365 14 6 -0.000375449 -0.000188518 0.000295976 15 1 0.000047740 -0.000138186 -0.000114363 16 1 0.000023414 -0.000164471 0.000042175 17 6 0.000111484 -0.000488776 0.000407399 18 1 -0.000129523 0.000287046 -0.000060403 19 1 0.000192490 0.000084552 0.000149396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883207 RMS 0.000224225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567093 RMS 0.000136381 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -3.25D-05 DEPred=-2.43D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 3.7920D+00 1.3806D-01 Trust test= 1.34D+00 RLast= 4.60D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00502 0.01488 0.01808 0.01899 0.02001 Eigenvalues --- 0.02039 0.02124 0.02153 0.02197 0.02284 Eigenvalues --- 0.02657 0.04241 0.05673 0.06919 0.07345 Eigenvalues --- 0.07759 0.10256 0.10883 0.11834 0.13079 Eigenvalues --- 0.14734 0.15998 0.16002 0.16009 0.16057 Eigenvalues --- 0.19261 0.22000 0.22361 0.23016 0.23971 Eigenvalues --- 0.24736 0.31234 0.33660 0.33685 0.33702 Eigenvalues --- 0.33830 0.37067 0.37322 0.37440 0.38215 Eigenvalues --- 0.39629 0.40282 0.40472 0.41602 0.42402 Eigenvalues --- 0.45551 0.48476 0.53243 0.57355 0.83684 Eigenvalues --- 1.06522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-5.10474666D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81305 -0.99436 0.18131 Iteration 1 RMS(Cart)= 0.00522272 RMS(Int)= 0.00001588 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63471 0.00004 0.00023 -0.00002 0.00021 2.63493 R2 2.64543 -0.00002 -0.00017 -0.00024 -0.00041 2.64502 R3 2.05815 0.00001 0.00014 -0.00007 0.00007 2.05822 R4 2.66103 -0.00003 -0.00037 0.00003 -0.00034 2.66069 R5 2.05702 0.00003 0.00000 0.00008 0.00008 2.05711 R6 2.65784 0.00008 0.00050 -0.00004 0.00046 2.65830 R7 2.80991 -0.00009 -0.00003 -0.00027 -0.00031 2.80961 R8 2.65085 0.00009 -0.00006 0.00036 0.00030 2.65115 R9 2.83983 -0.00031 -0.00221 -0.00024 -0.00244 2.83739 R10 2.63575 0.00000 0.00010 -0.00005 0.00005 2.63580 R11 2.05901 0.00004 0.00013 0.00008 0.00021 2.05922 R12 2.05658 0.00001 0.00011 -0.00006 0.00005 2.05664 R13 3.17180 -0.00057 0.00063 -0.00082 -0.00018 3.17162 R14 2.70488 0.00015 0.00333 0.00079 0.00412 2.70900 R15 2.77205 -0.00036 -0.00015 0.00001 -0.00014 2.77190 R16 3.47028 -0.00005 -0.00128 0.00152 0.00024 3.47052 R17 2.09625 -0.00010 -0.00121 0.00013 -0.00108 2.09517 R18 2.09450 0.00001 -0.00038 0.00004 -0.00034 2.09416 R19 2.10580 -0.00014 -0.00071 -0.00024 -0.00095 2.10485 R20 2.09323 -0.00008 -0.00047 -0.00012 -0.00059 2.09264 A1 2.09631 0.00000 -0.00004 -0.00005 -0.00009 2.09623 A2 2.09365 -0.00001 -0.00037 0.00005 -0.00033 2.09332 A3 2.09322 0.00000 0.00041 0.00000 0.00041 2.09364 A4 2.10475 0.00003 0.00011 0.00005 0.00016 2.10491 A5 2.08739 -0.00001 -0.00047 -0.00001 -0.00047 2.08691 A6 2.09102 -0.00002 0.00036 -0.00005 0.00031 2.09134 A7 2.07790 0.00000 0.00011 0.00017 0.00028 2.07819 A8 2.06763 0.00010 0.00028 0.00030 0.00059 2.06822 A9 2.13716 -0.00010 -0.00034 -0.00047 -0.00082 2.13634 A10 2.09445 -0.00006 -0.00040 -0.00037 -0.00077 2.09369 A11 2.10128 0.00018 -0.00005 0.00069 0.00064 2.10192 A12 2.08716 -0.00013 0.00043 -0.00032 0.00012 2.08728 A13 2.10242 0.00003 0.00035 0.00018 0.00053 2.10295 A14 2.09091 -0.00002 -0.00018 -0.00001 -0.00020 2.09071 A15 2.08986 -0.00002 -0.00017 -0.00017 -0.00033 2.08953 A16 2.09038 -0.00001 -0.00012 0.00003 -0.00009 2.09029 A17 2.09592 0.00001 0.00047 -0.00005 0.00043 2.09635 A18 2.09687 0.00000 -0.00035 0.00002 -0.00033 2.09654 A19 2.06242 -0.00030 -0.00255 0.00135 -0.00120 2.06121 A20 1.90584 -0.00017 0.00079 -0.00161 -0.00081 1.90503 A21 1.77594 0.00049 0.00158 0.00120 0.00277 1.77872 A22 1.81006 -0.00016 -0.00040 -0.00175 -0.00214 1.80791 A23 1.91157 -0.00002 -0.00143 0.00083 -0.00060 1.91097 A24 1.97410 0.00003 0.00094 0.00018 0.00112 1.97522 A25 1.96184 -0.00015 0.00212 0.00017 0.00229 1.96414 A26 1.79518 -0.00016 -0.00165 -0.00075 -0.00241 1.79277 A27 1.91444 0.00017 -0.00225 -0.00086 -0.00311 1.91133 A28 1.89916 0.00014 0.00181 0.00032 0.00213 1.90129 A29 2.02445 -0.00035 -0.00124 -0.00067 -0.00192 2.02253 A30 1.90525 0.00011 0.00162 0.00050 0.00212 1.90737 A31 1.93992 0.00022 -0.00087 0.00041 -0.00046 1.93946 A32 1.88714 0.00008 -0.00093 -0.00027 -0.00120 1.88594 A33 1.86203 -0.00004 0.00063 -0.00076 -0.00013 1.86191 A34 1.83492 0.00001 0.00097 0.00090 0.00188 1.83680 D1 0.00328 -0.00001 0.00039 0.00042 0.00080 0.00409 D2 3.13624 -0.00001 0.00085 -0.00017 0.00068 3.13692 D3 -3.13659 0.00001 0.00041 0.00062 0.00104 -3.13556 D4 -0.00364 0.00000 0.00087 0.00004 0.00091 -0.00272 D5 0.01046 0.00000 -0.00091 -0.00045 -0.00136 0.00910 D6 -3.13640 0.00002 -0.00125 0.00014 -0.00111 -3.13751 D7 -3.13285 -0.00001 -0.00094 -0.00065 -0.00159 -3.13444 D8 0.00348 0.00000 -0.00128 -0.00006 -0.00134 0.00214 D9 -0.01594 0.00000 0.00087 0.00014 0.00100 -0.01493 D10 3.09276 -0.00003 0.00261 0.00014 0.00276 3.09552 D11 3.13431 0.00001 0.00041 0.00072 0.00113 3.13544 D12 -0.04018 -0.00002 0.00216 0.00073 0.00289 -0.03729 D13 0.01496 0.00001 -0.00160 -0.00066 -0.00227 0.01269 D14 -3.10065 -0.00003 -0.00113 -0.00085 -0.00198 -3.10263 D15 -3.09237 0.00003 -0.00344 -0.00069 -0.00412 -3.09649 D16 0.07521 0.00000 -0.00297 -0.00087 -0.00384 0.07138 D17 2.69957 -0.00012 -0.00433 -0.00293 -0.00726 2.69231 D18 -1.44732 -0.00017 -0.00517 -0.00337 -0.00854 -1.45586 D19 0.56883 0.00003 -0.00352 -0.00174 -0.00525 0.56357 D20 -0.47610 -0.00014 -0.00251 -0.00291 -0.00542 -0.48152 D21 1.66019 -0.00020 -0.00335 -0.00335 -0.00670 1.65350 D22 -2.60684 0.00000 -0.00170 -0.00171 -0.00341 -2.61025 D23 -0.00142 -0.00001 0.00110 0.00064 0.00174 0.00032 D24 -3.14074 -0.00003 0.00125 -0.00036 0.00088 -3.13986 D25 3.11440 0.00003 0.00062 0.00084 0.00146 3.11586 D26 -0.02493 0.00001 0.00077 -0.00017 0.00061 -0.02432 D27 0.74050 0.00022 0.00623 0.00071 0.00694 0.74744 D28 2.73154 0.00003 0.00383 0.00041 0.00424 2.73578 D29 -1.39228 0.00013 0.00868 0.00111 0.00979 -1.38249 D30 -2.37522 0.00019 0.00671 0.00053 0.00724 -2.36797 D31 -0.38417 0.00000 0.00432 0.00022 0.00454 -0.37963 D32 1.77519 0.00009 0.00917 0.00093 0.01009 1.78528 D33 -0.01139 0.00001 0.00017 -0.00008 0.00009 -0.01130 D34 3.13547 -0.00001 0.00050 -0.00067 -0.00017 3.13531 D35 3.12793 0.00002 0.00002 0.00092 0.00094 3.12887 D36 -0.00839 0.00001 0.00036 0.00033 0.00069 -0.00770 D37 -1.20492 -0.00018 -0.00275 -0.00515 -0.00790 -1.21282 D38 0.70086 -0.00020 -0.00223 -0.00711 -0.00934 0.69152 D39 -1.15456 0.00012 -0.00218 0.00446 0.00229 -1.15227 D40 3.02492 0.00018 -0.00168 0.00428 0.00259 3.02751 D41 1.00631 0.00003 -0.00196 0.00466 0.00269 1.00900 D42 0.10413 0.00017 0.00373 0.00614 0.00988 0.11401 D43 -2.04169 0.00021 0.00322 0.00616 0.00939 -2.03230 D44 2.27560 0.00019 0.00223 0.00561 0.00784 2.28345 D45 2.08259 0.00010 0.00503 0.00424 0.00927 2.09186 D46 -0.06324 0.00014 0.00451 0.00426 0.00878 -0.05446 D47 -2.02913 0.00012 0.00352 0.00371 0.00723 -2.02189 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.025570 0.001800 NO RMS Displacement 0.005223 0.001200 NO Predicted change in Energy=-1.116506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.270197 0.090345 -0.145456 2 6 0 -4.876219 0.064804 -0.126393 3 6 0 -4.138701 1.260180 -0.028703 4 6 0 -4.827431 2.485286 0.031332 5 6 0 -6.230076 2.502299 0.008973 6 6 0 -6.951080 1.311060 -0.072173 7 1 0 -6.830017 -0.841294 -0.215657 8 1 0 -4.355627 -0.889744 -0.179440 9 1 0 -6.760735 3.452985 0.053982 10 1 0 -8.039168 1.330867 -0.083205 11 8 0 -2.979612 3.737055 -0.842991 12 16 0 -1.736737 2.647666 -0.550859 13 8 0 -0.981060 3.084599 0.627965 14 6 0 -4.070957 3.781147 0.085482 15 1 0 -4.662624 4.647057 -0.274223 16 1 0 -3.685136 4.005670 1.099777 17 6 0 -2.656332 1.174959 0.047705 18 1 0 -2.352742 0.983421 1.102117 19 1 0 -2.276321 0.307842 -0.526738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.434219 1.407978 0.000000 4 C 2.801531 2.426106 1.406712 0.000000 5 C 2.417226 2.791529 2.432720 1.402926 0.000000 6 C 1.399685 2.420979 2.813175 2.428869 1.394805 7 H 1.089163 2.155529 3.419696 3.890692 3.404409 8 H 2.151118 1.088573 2.166091 3.414360 3.880079 9 H 3.404079 3.881199 3.419107 2.162087 1.089692 10 H 2.161488 3.407202 3.901489 3.414829 2.157213 11 O 4.961149 4.194766 2.853325 2.397040 3.579941 12 S 5.220777 4.087505 2.822622 3.149239 4.530412 13 O 6.126885 4.986029 3.705458 3.938238 5.317367 14 C 4.302559 3.808483 2.524461 1.501480 2.510597 15 H 4.833684 4.589610 3.435944 2.189470 2.671534 16 H 4.854165 4.295649 3.002816 2.181279 3.150666 17 C 3.778058 2.488103 1.486781 2.535921 3.812476 18 H 4.207194 2.953139 2.131900 3.086465 4.305307 19 H 4.017926 2.641745 2.150220 3.400127 4.553549 6 7 8 9 10 6 C 0.000000 7 H 2.160526 0.000000 8 H 3.404618 2.475129 0.000000 9 H 2.154063 4.303293 4.969741 0.000000 10 H 1.088325 2.489552 4.302192 2.481249 0.000000 11 O 4.717220 6.015018 4.872472 3.896428 5.653859 12 S 5.404167 6.182774 4.416990 5.123956 6.455486 13 O 6.267118 7.094690 5.275889 5.819778 7.307410 14 C 3.797537 5.391665 4.687051 2.709906 4.666801 15 H 4.050522 5.901103 5.546115 2.436308 4.736524 16 H 4.393265 5.925681 5.104021 3.295218 5.245152 17 C 4.298575 4.642659 2.683691 4.694205 5.386685 18 H 4.757206 5.011197 3.026992 5.160207 5.819033 19 H 4.802754 4.706743 2.424529 5.508097 5.869728 11 12 13 14 15 11 O 0.000000 12 S 1.678347 0.000000 13 O 2.565857 1.466828 0.000000 14 C 1.433541 2.671758 3.213555 0.000000 15 H 1.996028 3.554561 4.099894 1.108718 0.000000 16 H 2.084291 2.892237 2.895342 1.108181 1.804089 17 C 2.731700 1.836518 2.605755 2.965604 4.022972 18 H 3.429127 2.425182 2.553680 3.437017 4.544458 19 H 3.514845 2.401355 3.274357 3.957193 4.958527 16 17 18 19 16 H 0.000000 17 C 3.190331 0.000000 18 H 3.302918 1.113839 0.000000 19 H 4.278345 1.107377 1.765054 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 3.025541 -0.895206 0.085353 2 6 0 1.756211 -1.471782 0.061895 3 6 0 0.606801 -0.669360 -0.069929 4 6 0 0.754432 0.726700 -0.159703 5 6 0 2.035052 1.298961 -0.132694 6 6 0 3.167889 0.493412 -0.017578 7 1 0 3.907685 -1.526663 0.182104 8 1 0 1.655817 -2.553029 0.138169 9 1 0 2.146106 2.380838 -0.200794 10 1 0 4.158788 0.943259 -0.003110 11 8 0 -1.450012 1.162752 0.674617 12 16 0 -2.155291 -0.336475 0.406756 13 8 0 -3.005921 -0.261900 -0.785911 14 6 0 -0.452799 1.614818 -0.250717 15 1 0 -0.257723 2.652282 0.088208 16 1 0 -0.881986 1.644838 -1.271972 17 6 0 -0.719236 -1.337057 -0.149462 18 1 0 -0.907506 -1.657188 -1.199561 19 1 0 -0.732403 -2.270470 0.446233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4017029 0.6894060 0.5688261 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 341.2487451250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000384 -0.000134 0.000045 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) = -0.785750425668E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.000066958 -0.000106788 0.000004516 2 6 -0.000083470 -0.000006369 -0.000078258 3 6 0.000039078 0.000034455 -0.000114119 4 6 -0.000064266 -0.000354497 0.000077665 5 6 -0.000006541 0.000076653 -0.000025723 6 6 -0.000056369 0.000114886 -0.000005147 7 1 -0.000015085 0.000014195 -0.000015203 8 1 0.000046506 0.000006259 -0.000010410 9 1 0.000008976 0.000004049 0.000009408 10 1 0.000000479 -0.000023003 0.000011505 11 8 -0.000060786 -0.000065826 0.000720454 12 16 -0.000698675 0.000335740 -0.000351224 13 8 0.000068203 -0.000036527 -0.000230320 14 6 0.001070178 0.000222107 -0.000542219 15 1 -0.000163400 0.000080330 -0.000020707 16 1 -0.000161280 -0.000148388 0.000144535 17 6 -0.000145965 -0.000192855 0.000117461 18 1 -0.000164329 0.000122805 0.000121672 19 1 0.000319785 -0.000077226 0.000186113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070178 RMS 0.000243545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687721 RMS 0.000135830 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -1.98D-05 DEPred=-1.12D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 3.7920D+00 1.1100D-01 Trust test= 1.77D+00 RLast= 3.70D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00413 0.00804 0.01772 0.01886 0.01992 Eigenvalues --- 0.02029 0.02126 0.02152 0.02182 0.02255 Eigenvalues --- 0.02364 0.04377 0.05724 0.06875 0.07333 Eigenvalues --- 0.08123 0.10263 0.10915 0.11822 0.13139 Eigenvalues --- 0.14542 0.15993 0.16002 0.16028 0.16061 Eigenvalues --- 0.18789 0.21842 0.22005 0.22720 0.23968 Eigenvalues --- 0.24708 0.31112 0.33663 0.33685 0.33700 Eigenvalues --- 0.33835 0.37049 0.37372 0.37716 0.38646 Eigenvalues --- 0.39791 0.40298 0.40952 0.42394 0.45463 Eigenvalues --- 0.48470 0.52935 0.56164 0.57718 0.84193 Eigenvalues --- 1.04102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-4.65825195D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65384 -0.26266 -0.53078 0.13960 Iteration 1 RMS(Cart)= 0.00857238 RMS(Int)= 0.00004192 Iteration 2 RMS(Cart)= 0.00004824 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00000 0.00021 0.00007 0.00028 2.63520 R2 2.64502 0.00012 -0.00027 0.00006 -0.00021 2.64481 R3 2.05822 0.00000 0.00010 -0.00002 0.00008 2.05830 R4 2.66069 0.00002 -0.00035 -0.00009 -0.00045 2.66024 R5 2.05711 0.00002 0.00007 0.00003 0.00010 2.05721 R6 2.65830 -0.00007 0.00044 -0.00004 0.00039 2.65869 R7 2.80961 -0.00006 -0.00016 -0.00025 -0.00041 2.80920 R8 2.65115 0.00000 0.00023 -0.00010 0.00012 2.65127 R9 2.83739 0.00028 -0.00243 0.00026 -0.00217 2.83522 R10 2.63580 0.00001 0.00005 0.00006 0.00011 2.63591 R11 2.05922 0.00000 0.00020 -0.00001 0.00019 2.05941 R12 2.05664 0.00000 0.00008 -0.00002 0.00006 2.05670 R13 3.17162 -0.00058 -0.00014 -0.00031 -0.00045 3.17117 R14 2.70900 -0.00069 0.00386 -0.00013 0.00375 2.71275 R15 2.77190 -0.00016 -0.00023 -0.00005 -0.00028 2.77162 R16 3.47052 0.00014 -0.00076 0.00086 0.00010 3.47062 R17 2.09517 0.00016 -0.00109 0.00008 -0.00100 2.09417 R18 2.09416 0.00005 -0.00027 -0.00010 -0.00038 2.09378 R19 2.10485 0.00005 -0.00085 -0.00015 -0.00100 2.10386 R20 2.09264 0.00007 -0.00047 -0.00001 -0.00048 2.09216 A1 2.09623 -0.00001 -0.00009 0.00002 -0.00007 2.09616 A2 2.09332 0.00003 -0.00032 -0.00001 -0.00034 2.09298 A3 2.09364 -0.00002 0.00041 -0.00001 0.00040 2.09404 A4 2.10491 -0.00002 0.00017 -0.00015 0.00001 2.10492 A5 2.08691 0.00005 -0.00044 0.00015 -0.00029 2.08662 A6 2.09134 -0.00004 0.00028 0.00000 0.00028 2.09162 A7 2.07819 0.00002 0.00023 0.00014 0.00038 2.07856 A8 2.06822 0.00011 0.00050 0.00087 0.00139 2.06961 A9 2.13634 -0.00012 -0.00067 -0.00101 -0.00172 2.13462 A10 2.09369 0.00005 -0.00067 0.00006 -0.00060 2.09308 A11 2.10192 0.00005 0.00067 -0.00069 -0.00004 2.10188 A12 2.08728 -0.00010 -0.00001 0.00063 0.00064 2.08792 A13 2.10295 -0.00003 0.00050 -0.00013 0.00036 2.10331 A14 2.09071 0.00000 -0.00023 0.00009 -0.00014 2.09057 A15 2.08953 0.00002 -0.00027 0.00005 -0.00022 2.08931 A16 2.09029 -0.00001 -0.00013 0.00007 -0.00006 2.09023 A17 2.09635 -0.00002 0.00045 -0.00005 0.00040 2.09675 A18 2.09654 0.00003 -0.00032 -0.00002 -0.00034 2.09620 A19 2.06121 -0.00002 -0.00179 -0.00035 -0.00217 2.05905 A20 1.90503 -0.00020 -0.00026 0.00004 -0.00021 1.90482 A21 1.77872 0.00025 0.00299 0.00022 0.00316 1.78187 A22 1.80791 0.00008 -0.00134 -0.00051 -0.00185 1.80607 A23 1.91097 -0.00002 -0.00087 -0.00096 -0.00184 1.90912 A24 1.97522 -0.00006 0.00093 0.00019 0.00113 1.97634 A25 1.96414 -0.00022 0.00195 0.00001 0.00196 1.96609 A26 1.79277 0.00000 -0.00244 0.00045 -0.00198 1.79079 A27 1.91133 0.00027 -0.00235 0.00012 -0.00222 1.90910 A28 1.90129 0.00007 0.00224 0.00022 0.00245 1.90374 A29 2.02253 -0.00024 -0.00202 -0.00090 -0.00297 2.01956 A30 1.90737 0.00002 0.00207 0.00038 0.00246 1.90984 A31 1.93946 0.00021 -0.00041 0.00060 0.00020 1.93966 A32 1.88594 0.00013 -0.00101 0.00046 -0.00054 1.88540 A33 1.86191 -0.00005 0.00004 -0.00050 -0.00044 1.86147 A34 1.83680 -0.00006 0.00162 0.00003 0.00164 1.83844 D1 0.00409 -0.00001 0.00062 -0.00005 0.00057 0.00466 D2 3.13692 -0.00001 0.00079 0.00000 0.00079 3.13771 D3 -3.13556 0.00000 0.00080 -0.00013 0.00067 -3.13489 D4 -0.00272 -0.00001 0.00097 -0.00008 0.00089 -0.00183 D5 0.00910 0.00001 -0.00114 -0.00024 -0.00137 0.00773 D6 -3.13751 0.00001 -0.00107 -0.00034 -0.00141 -3.13892 D7 -3.13444 0.00001 -0.00132 -0.00015 -0.00147 -3.13591 D8 0.00214 0.00001 -0.00125 -0.00026 -0.00151 0.00063 D9 -0.01493 -0.00001 0.00086 0.00045 0.00132 -0.01362 D10 3.09552 -0.00003 0.00272 0.00042 0.00315 3.09867 D11 3.13544 -0.00001 0.00069 0.00040 0.00110 3.13654 D12 -0.03729 -0.00003 0.00255 0.00038 0.00293 -0.03436 D13 0.01269 0.00003 -0.00184 -0.00058 -0.00241 0.01028 D14 -3.10263 0.00002 -0.00167 -0.00062 -0.00228 -3.10490 D15 -3.09649 0.00004 -0.00379 -0.00058 -0.00437 -3.10086 D16 0.07138 0.00003 -0.00363 -0.00062 -0.00424 0.06714 D17 2.69231 -0.00009 -0.00634 -0.00614 -0.01246 2.67985 D18 -1.45586 -0.00007 -0.00748 -0.00588 -0.01337 -1.46923 D19 0.56357 -0.00001 -0.00452 -0.00527 -0.00978 0.55380 D20 -0.48152 -0.00010 -0.00440 -0.00615 -0.01052 -0.49204 D21 1.65350 -0.00008 -0.00554 -0.00589 -0.01143 1.64207 D22 -2.61025 -0.00002 -0.00258 -0.00528 -0.00784 -2.61810 D23 0.00032 -0.00003 0.00134 0.00030 0.00164 0.00196 D24 -3.13986 -0.00002 0.00083 0.00046 0.00130 -3.13856 D25 3.11586 -0.00001 0.00118 0.00032 0.00150 3.11736 D26 -0.02432 -0.00001 0.00067 0.00048 0.00116 -0.02317 D27 0.74744 0.00015 0.00665 0.00496 0.01160 0.75904 D28 2.73578 0.00010 0.00364 0.00503 0.00866 2.74444 D29 -1.38249 -0.00004 0.00895 0.00548 0.01443 -1.36806 D30 -2.36797 0.00013 0.00682 0.00493 0.01175 -2.35622 D31 -0.37963 0.00008 0.00381 0.00500 0.00881 -0.37082 D32 1.78528 -0.00005 0.00912 0.00545 0.01458 1.79986 D33 -0.01130 0.00000 0.00016 0.00011 0.00027 -0.01104 D34 3.13531 0.00000 0.00009 0.00021 0.00030 3.13561 D35 3.12887 0.00000 0.00067 -0.00005 0.00061 3.12948 D36 -0.00770 0.00000 0.00059 0.00005 0.00065 -0.00706 D37 -1.21282 -0.00019 -0.00723 -0.00395 -0.01117 -1.22399 D38 0.69152 -0.00007 -0.00749 -0.00442 -0.01191 0.67961 D39 -1.15227 0.00000 0.00148 -0.00146 0.00004 -1.15223 D40 3.02751 0.00008 0.00214 -0.00148 0.00067 3.02818 D41 1.00900 -0.00011 0.00180 -0.00200 -0.00020 1.00880 D42 0.11401 0.00023 0.00803 0.00780 0.01585 0.12986 D43 -2.03230 0.00027 0.00753 0.00757 0.01513 -2.01718 D44 2.28345 0.00030 0.00612 0.00757 0.01370 2.29715 D45 2.09186 0.00013 0.00838 0.00774 0.01612 2.10798 D46 -0.05446 0.00017 0.00788 0.00752 0.01540 -0.03906 D47 -2.02189 0.00020 0.00647 0.00751 0.01397 -2.00792 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.043614 0.001800 NO RMS Displacement 0.008576 0.001200 NO Predicted change in Energy=-1.443501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.270735 0.090101 -0.148193 2 6 0 -4.876686 0.064430 -0.124411 3 6 0 -4.139499 1.259552 -0.024564 4 6 0 -4.827984 2.485081 0.034472 5 6 0 -6.230584 2.501983 0.006008 6 6 0 -6.951598 1.310897 -0.078226 7 1 0 -6.830122 -0.841770 -0.219418 8 1 0 -4.356255 -0.890367 -0.175672 9 1 0 -6.761431 3.452775 0.049008 10 1 0 -8.039645 1.331398 -0.094231 11 8 0 -2.984905 3.739665 -0.843317 12 16 0 -1.743603 2.645707 -0.563185 13 8 0 -0.971845 3.082916 0.604886 14 6 0 -4.071643 3.779464 0.093776 15 1 0 -4.663037 4.647939 -0.258479 16 1 0 -3.676689 3.996863 1.105888 17 6 0 -2.657279 1.176467 0.052870 18 1 0 -2.351068 0.997937 1.108250 19 1 0 -2.276162 0.305165 -0.513965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394488 0.000000 3 C 2.434146 1.407740 0.000000 4 C 2.801933 2.426349 1.406918 0.000000 5 C 2.417140 2.791365 2.432531 1.402991 0.000000 6 C 1.399576 2.420965 2.813079 2.429227 1.394863 7 H 1.089206 2.155490 3.419499 3.891138 3.404549 8 H 2.151117 1.088629 2.166096 3.414724 3.879969 9 H 3.404005 3.881137 3.419089 2.162143 1.089795 10 H 2.161660 3.407409 3.901430 3.415013 2.157086 11 O 4.959758 4.195595 2.855592 2.396129 3.575982 12 S 5.215196 4.083102 2.819903 3.145854 4.525222 13 O 6.132072 4.989080 3.708759 3.943677 5.324517 14 C 4.301855 3.807516 2.523602 1.500332 2.510118 15 H 4.834330 4.590444 3.436564 2.188831 2.670634 16 H 4.854337 4.291580 2.997496 2.181489 3.157021 17 C 3.778582 2.488739 1.486564 2.534713 3.811522 18 H 4.215045 2.961357 2.133118 3.082160 4.304386 19 H 4.017045 2.640536 2.149975 3.400678 4.553442 6 7 8 9 10 6 C 0.000000 7 H 2.160710 0.000000 8 H 3.404535 2.474730 0.000000 9 H 2.154065 4.303474 4.969732 0.000000 10 H 1.088359 2.490237 4.302352 2.480844 0.000000 11 O 4.713696 6.013692 4.874788 3.891106 5.649007 12 S 5.398158 6.176839 4.413609 5.119056 6.448835 13 O 6.274085 7.099440 5.277356 5.827959 7.315079 14 C 3.797045 5.391021 4.686249 2.709925 4.666200 15 H 4.050413 5.902092 5.547414 2.434384 4.735811 16 H 4.397905 5.925618 5.097963 3.305853 5.251702 17 C 4.298421 4.643279 2.685248 4.693150 5.386604 18 H 4.761359 5.020871 3.038902 5.157473 5.823836 19 H 4.802193 4.705397 2.422917 5.508359 5.869162 11 12 13 14 15 11 O 0.000000 12 S 1.678108 0.000000 13 O 2.565350 1.466680 0.000000 14 C 1.435523 2.671473 3.217943 0.000000 15 H 1.995777 3.553149 4.101170 1.108187 0.000000 16 H 2.084254 2.889333 2.898704 1.107981 1.805070 17 C 2.735045 1.836571 2.603835 2.962717 4.021333 18 H 3.424534 2.424428 2.550053 3.424387 4.531629 19 H 3.522297 2.400870 3.266339 3.957758 4.962068 16 17 18 19 16 H 0.000000 17 C 3.178470 0.000000 18 H 3.278846 1.113313 0.000000 19 H 4.267790 1.107122 1.765538 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 3.024651 -0.895868 0.089291 2 6 0 1.755322 -1.472478 0.058905 3 6 0 0.606697 -0.669971 -0.076646 4 6 0 0.754295 0.726407 -0.164748 5 6 0 2.034876 1.298462 -0.129404 6 6 0 3.167294 0.492899 -0.009653 7 1 0 3.906213 -1.527866 0.188277 8 1 0 1.654903 -2.553937 0.132893 9 1 0 2.146319 2.380559 -0.194973 10 1 0 4.157854 0.943309 0.011495 11 8 0 -1.448223 1.167099 0.669601 12 16 0 -2.150253 -0.335225 0.412257 13 8 0 -3.014002 -0.266003 -0.771084 14 6 0 -0.451854 1.613335 -0.262519 15 1 0 -0.258298 2.652737 0.069534 16 1 0 -0.884999 1.633646 -1.282123 17 6 0 -0.720015 -1.335425 -0.159593 18 1 0 -0.914205 -1.644308 -1.211423 19 1 0 -0.733531 -2.273476 0.428281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4033225 0.6897081 0.5689092 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 341.2617521916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000450 -0.000264 0.000089 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) = -0.785951891598E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.000150067 -0.000156896 0.000022599 2 6 -0.000170668 -0.000104094 -0.000102764 3 6 0.000039612 0.000099023 -0.000105528 4 6 -0.000594961 -0.000921088 0.000175245 5 6 -0.000000844 0.000156130 0.000030376 6 6 -0.000052912 0.000168669 -0.000008884 7 1 -0.000030484 0.000048582 -0.000035559 8 1 0.000061417 0.000037954 -0.000005388 9 1 0.000029575 -0.000025263 0.000005476 10 1 0.000013493 -0.000056421 0.000024650 11 8 -0.000717553 -0.000383794 0.001423901 12 16 -0.000239916 0.000465906 -0.000702253 13 8 0.000192105 0.000076089 -0.000071692 14 6 0.002218388 0.000602681 -0.001373214 15 1 -0.000347737 0.000286076 0.000104396 16 1 -0.000325878 -0.000083736 0.000218154 17 6 -0.000433750 0.000049018 -0.000146946 18 1 -0.000196414 -0.000028813 0.000298203 19 1 0.000406461 -0.000230023 0.000249227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218388 RMS 0.000479334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325301 RMS 0.000212521 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -2.01D-05 DEPred=-1.44D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 3.7920D+00 1.7448D-01 Trust test= 1.40D+00 RLast= 5.82D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00306 0.00571 0.01773 0.01888 0.01989 Eigenvalues --- 0.02027 0.02126 0.02151 0.02169 0.02237 Eigenvalues --- 0.02331 0.04462 0.05754 0.06877 0.07331 Eigenvalues --- 0.08405 0.10257 0.10872 0.11599 0.12717 Eigenvalues --- 0.13232 0.15946 0.16000 0.16010 0.16032 Eigenvalues --- 0.19873 0.22001 0.22681 0.23054 0.23979 Eigenvalues --- 0.24735 0.31143 0.33663 0.33685 0.33701 Eigenvalues --- 0.33839 0.37031 0.37382 0.37743 0.38503 Eigenvalues --- 0.39810 0.40304 0.40993 0.42399 0.45484 Eigenvalues --- 0.48466 0.53223 0.57185 0.68735 0.84789 Eigenvalues --- 1.03484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.69521728D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.62977 -1.65984 -0.57048 0.67084 -0.07029 Iteration 1 RMS(Cart)= 0.01594910 RMS(Int)= 0.00015994 Iteration 2 RMS(Cart)= 0.00018493 RMS(Int)= 0.00004223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63520 -0.00005 0.00022 -0.00003 0.00020 2.63540 R2 2.64481 0.00016 -0.00010 0.00011 0.00003 2.64484 R3 2.05830 -0.00002 0.00001 0.00003 0.00004 2.05834 R4 2.66024 0.00007 -0.00039 -0.00011 -0.00051 2.65973 R5 2.05721 0.00000 0.00019 -0.00007 0.00012 2.05733 R6 2.65869 -0.00015 0.00013 0.00014 0.00026 2.65895 R7 2.80920 0.00000 -0.00057 -0.00024 -0.00082 2.80838 R8 2.65127 -0.00006 0.00032 -0.00018 0.00013 2.65140 R9 2.83522 0.00084 -0.00155 -0.00009 -0.00163 2.83359 R10 2.63591 0.00001 0.00006 -0.00001 0.00006 2.63597 R11 2.05941 -0.00004 0.00022 -0.00004 0.00018 2.05959 R12 2.05670 -0.00001 0.00001 0.00003 0.00004 2.05674 R13 3.17117 -0.00044 -0.00159 -0.00072 -0.00231 3.16885 R14 2.71275 -0.00133 0.00299 0.00010 0.00313 2.71587 R15 2.77162 0.00007 -0.00042 -0.00017 -0.00059 2.77104 R16 3.47062 0.00044 0.00074 0.00074 0.00144 3.47206 R17 2.09417 0.00038 -0.00047 -0.00022 -0.00068 2.09349 R18 2.09378 0.00007 -0.00017 -0.00027 -0.00044 2.09334 R19 2.10386 0.00023 -0.00093 -0.00024 -0.00117 2.10269 R20 2.09216 0.00019 -0.00025 -0.00020 -0.00045 2.09171 A1 2.09616 0.00000 -0.00009 0.00011 0.00002 2.09618 A2 2.09298 0.00005 -0.00018 -0.00005 -0.00023 2.09275 A3 2.09404 -0.00005 0.00027 -0.00006 0.00021 2.09425 A4 2.10492 -0.00005 -0.00005 -0.00016 -0.00023 2.10468 A5 2.08662 0.00010 0.00000 0.00011 0.00012 2.08674 A6 2.09162 -0.00005 0.00006 0.00005 0.00012 2.09173 A7 2.07856 0.00000 0.00051 0.00001 0.00054 2.07910 A8 2.06961 0.00009 0.00201 0.00072 0.00282 2.07243 A9 2.13462 -0.00009 -0.00249 -0.00071 -0.00330 2.13132 A10 2.09308 0.00013 -0.00064 0.00021 -0.00042 2.09266 A11 2.10188 -0.00012 0.00028 -0.00079 -0.00059 2.10129 A12 2.08792 -0.00002 0.00037 0.00057 0.00100 2.08893 A13 2.10331 -0.00009 0.00030 -0.00022 0.00006 2.10337 A14 2.09057 0.00003 -0.00011 0.00006 -0.00004 2.09053 A15 2.08931 0.00006 -0.00019 0.00016 -0.00002 2.08928 A16 2.09023 0.00001 -0.00001 0.00007 0.00006 2.09029 A17 2.09675 -0.00006 0.00021 -0.00004 0.00017 2.09691 A18 2.09620 0.00005 -0.00020 -0.00002 -0.00022 2.09598 A19 2.05905 0.00038 -0.00134 0.00175 0.00028 2.05933 A20 1.90482 -0.00024 -0.00103 0.00108 0.00007 1.90489 A21 1.78187 -0.00012 0.00440 0.00014 0.00431 1.78618 A22 1.80607 0.00024 -0.00234 -0.00001 -0.00232 1.80375 A23 1.90912 0.00000 -0.00167 -0.00033 -0.00207 1.90706 A24 1.97634 -0.00013 0.00081 -0.00029 0.00056 1.97690 A25 1.96609 -0.00026 0.00086 0.00005 0.00092 1.96701 A26 1.79079 0.00018 -0.00201 0.00068 -0.00131 1.78948 A27 1.90910 0.00030 -0.00094 -0.00028 -0.00120 1.90791 A28 1.90374 -0.00003 0.00257 0.00021 0.00279 1.90652 A29 2.01956 -0.00006 -0.00408 -0.00108 -0.00533 2.01423 A30 1.90984 -0.00010 0.00264 0.00061 0.00331 1.91314 A31 1.93966 0.00016 0.00136 0.00040 0.00177 1.94142 A32 1.88540 0.00017 0.00011 0.00033 0.00046 1.88585 A33 1.86147 -0.00006 -0.00140 0.00022 -0.00110 1.86037 A34 1.83844 -0.00012 0.00181 -0.00044 0.00135 1.83979 D1 0.00466 0.00000 0.00051 0.00007 0.00059 0.00525 D2 3.13771 -0.00001 0.00058 0.00030 0.00087 3.13859 D3 -3.13489 -0.00001 0.00065 -0.00009 0.00057 -3.13432 D4 -0.00183 -0.00001 0.00072 0.00013 0.00085 -0.00099 D5 0.00773 0.00002 -0.00130 -0.00002 -0.00131 0.00642 D6 -3.13892 0.00001 -0.00103 -0.00019 -0.00122 -3.14014 D7 -3.13591 0.00003 -0.00144 0.00015 -0.00129 -3.13719 D8 0.00063 0.00002 -0.00117 -0.00002 -0.00120 -0.00056 D9 -0.01362 -0.00002 0.00122 0.00006 0.00126 -0.01236 D10 3.09867 -0.00002 0.00270 0.00061 0.00331 3.10198 D11 3.13654 -0.00002 0.00115 -0.00017 0.00098 3.13751 D12 -0.03436 -0.00002 0.00263 0.00039 0.00303 -0.03134 D13 0.01028 0.00004 -0.00217 -0.00024 -0.00240 0.00788 D14 -3.10490 0.00006 -0.00262 0.00068 -0.00191 -3.10681 D15 -3.10086 0.00003 -0.00379 -0.00084 -0.00463 -3.10549 D16 0.06714 0.00005 -0.00423 0.00007 -0.00414 0.06300 D17 2.67985 -0.00007 -0.01629 -0.00869 -0.02492 2.65493 D18 -1.46923 0.00003 -0.01699 -0.00855 -0.02554 -1.49477 D19 0.55380 -0.00008 -0.01243 -0.00848 -0.02087 0.53293 D20 -0.49204 -0.00007 -0.01470 -0.00810 -0.02274 -0.51478 D21 1.64207 0.00004 -0.01541 -0.00796 -0.02336 1.61871 D22 -2.61810 -0.00007 -0.01085 -0.00790 -0.01869 -2.63678 D23 0.00196 -0.00002 0.00141 0.00030 0.00171 0.00367 D24 -3.13856 -0.00001 0.00074 0.00038 0.00113 -3.13743 D25 3.11736 -0.00004 0.00186 -0.00063 0.00120 3.11856 D26 -0.02317 -0.00003 0.00119 -0.00055 0.00062 -0.02255 D27 0.75904 0.00000 0.01302 0.00324 0.01625 0.77529 D28 2.74444 0.00015 0.00997 0.00371 0.01367 2.75811 D29 -1.36806 -0.00021 0.01482 0.00380 0.01862 -1.34944 D30 -2.35622 0.00002 0.01259 0.00416 0.01676 -2.33947 D31 -0.37082 0.00017 0.00954 0.00463 0.01418 -0.35664 D32 1.79986 -0.00019 0.01440 0.00472 0.01913 1.81899 D33 -0.01104 -0.00001 0.00033 -0.00017 0.00016 -0.01088 D34 3.13561 0.00000 0.00007 0.00000 0.00007 3.13567 D35 3.12948 -0.00002 0.00100 -0.00025 0.00074 3.13022 D36 -0.00706 -0.00001 0.00073 -0.00008 0.00065 -0.00641 D37 -1.22399 -0.00015 -0.01683 -0.00890 -0.02571 -1.24970 D38 0.67961 -0.00001 -0.01785 -0.00848 -0.02637 0.65325 D39 -1.15223 -0.00007 0.00286 0.00187 0.00477 -1.14746 D40 3.02818 -0.00003 0.00378 0.00199 0.00579 3.03397 D41 1.00880 -0.00020 0.00223 0.00153 0.00377 1.01256 D42 0.12986 0.00033 0.02250 0.01116 0.03369 0.16355 D43 -2.01718 0.00036 0.02181 0.01086 0.03273 -1.98445 D44 2.29715 0.00044 0.02035 0.01110 0.03149 2.32864 D45 2.10798 0.00011 0.02215 0.01237 0.03451 2.14248 D46 -0.03906 0.00015 0.02146 0.01207 0.03354 -0.00552 D47 -2.00792 0.00023 0.02000 0.01232 0.03231 -1.97561 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.087074 0.001800 NO RMS Displacement 0.015969 0.001200 NO Predicted change in Energy=-1.391067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271591 0.089690 -0.154461 2 6 0 -4.877598 0.063640 -0.122932 3 6 0 -4.141102 1.258430 -0.017931 4 6 0 -4.829348 2.484306 0.039938 5 6 0 -6.231797 2.501495 0.002264 6 6 0 -6.952540 1.310645 -0.087920 7 1 0 -6.830613 -0.842157 -0.229101 8 1 0 -4.356976 -0.891219 -0.172403 9 1 0 -6.762772 3.452410 0.043289 10 1 0 -8.040471 1.331676 -0.111104 11 8 0 -2.992633 3.743941 -0.840875 12 16 0 -1.755249 2.641215 -0.586284 13 8 0 -0.950063 3.077886 0.558808 14 6 0 -4.072361 3.776931 0.107061 15 1 0 -4.664561 4.649075 -0.233444 16 1 0 -3.666961 3.982994 1.117159 17 6 0 -2.659303 1.179668 0.063613 18 1 0 -2.351072 1.026045 1.121669 19 1 0 -2.273761 0.299533 -0.485850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394593 0.000000 3 C 2.433840 1.407470 0.000000 4 C 2.802149 2.426618 1.407055 0.000000 5 C 2.417219 2.791534 2.432411 1.403060 0.000000 6 C 1.399589 2.421081 2.812794 2.429356 1.394893 7 H 1.089228 2.155460 3.419141 3.891375 3.404720 8 H 2.151338 1.088693 2.165977 3.415025 3.880202 9 H 3.404152 3.881401 3.419130 2.162259 1.089889 10 H 2.161793 3.407613 3.901170 3.415067 2.156996 11 O 4.957446 4.196802 2.859018 2.395001 3.570257 12 S 5.205198 4.075248 2.815566 3.141156 4.517233 13 O 6.144650 4.997597 3.718303 3.958587 5.342160 14 C 4.301250 3.806551 2.522538 1.499472 2.510156 15 H 4.834953 4.591711 3.437576 2.188177 2.669061 16 H 4.853754 4.285417 2.989396 2.181196 3.164840 17 C 3.779449 2.490211 1.486129 2.532140 3.809685 18 H 4.227970 2.976337 2.134689 3.072217 4.300005 19 H 4.017025 2.639568 2.150672 3.403044 4.555539 6 7 8 9 10 6 C 0.000000 7 H 2.160869 0.000000 8 H 3.404746 2.474773 0.000000 9 H 2.154155 4.303732 4.970060 0.000000 10 H 1.088382 2.490629 4.302693 2.480698 0.000000 11 O 4.708368 6.011377 4.877807 3.883385 5.642008 12 S 5.388007 6.166099 4.406628 5.111721 6.437756 13 O 6.290558 7.111146 5.281621 5.847530 7.332934 14 C 3.796843 5.390449 4.685162 2.710662 4.666129 15 H 4.049832 5.903002 5.549162 2.431270 4.734646 16 H 4.403259 5.924795 5.088914 3.319452 5.259820 17 C 4.297907 4.644705 2.688192 4.690866 5.386149 18 H 4.766299 5.037960 3.061727 5.149102 5.829443 19 H 4.803297 4.704707 2.419901 5.511065 5.870323 11 12 13 14 15 11 O 0.000000 12 S 1.676885 0.000000 13 O 2.564144 1.466370 0.000000 14 C 1.437179 2.672001 3.231329 0.000000 15 H 1.995891 3.552478 4.110206 1.107826 0.000000 16 H 2.084649 2.890801 2.917620 1.107750 1.806378 17 C 2.739471 1.837334 2.601913 2.957093 4.018219 18 H 3.413230 2.425053 2.547487 3.399948 4.507207 19 H 3.536491 2.400503 3.250036 3.959647 4.969723 16 17 18 19 16 H 0.000000 17 C 3.159741 0.000000 18 H 3.236531 1.112694 0.000000 19 H 4.251885 1.106883 1.765761 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 3.022852 -0.898228 0.097468 2 6 0 1.753482 -1.474209 0.054643 3 6 0 0.606827 -0.670696 -0.088615 4 6 0 0.755503 0.725915 -0.173321 5 6 0 2.036028 1.297235 -0.124045 6 6 0 3.166932 0.490795 0.004161 7 1 0 3.903158 -1.531150 0.201815 8 1 0 1.651798 -2.555847 0.125150 9 1 0 2.148622 2.379525 -0.185914 10 1 0 4.157352 0.940929 0.036142 11 8 0 -1.445449 1.174637 0.657636 12 16 0 -2.141350 -0.332722 0.421983 13 8 0 -3.032245 -0.274493 -0.741270 14 6 0 -0.449337 1.611958 -0.281509 15 1 0 -0.256435 2.654210 0.040635 16 1 0 -0.884423 1.619434 -1.300211 17 6 0 -0.721428 -1.330867 -0.180781 18 1 0 -0.924234 -1.616234 -1.236964 19 1 0 -0.737828 -2.279882 0.388685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4069319 0.6898254 0.5687066 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 341.2547863605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000701 -0.000479 0.000294 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) = -0.786385088942E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000191333 -0.000149664 0.000037063 2 6 -0.000202982 -0.000197224 -0.000130293 3 6 0.000081842 0.000126952 -0.000123791 4 6 -0.001157241 -0.001303979 0.000245642 5 6 0.000031839 0.000207405 0.000107006 6 6 -0.000028892 0.000153213 -0.000006793 7 1 -0.000045067 0.000067142 -0.000051901 8 1 0.000051962 0.000065493 0.000001796 9 1 0.000049209 -0.000058890 -0.000009053 10 1 0.000019576 -0.000078544 0.000030927 11 8 -0.001583381 -0.000527302 0.001956393 12 16 0.000467416 0.000332987 -0.000958457 13 8 0.000367601 0.000159812 0.000145690 14 6 0.003030799 0.000837112 -0.002022990 15 1 -0.000412657 0.000455262 0.000245797 16 1 -0.000409677 0.000035239 0.000222764 17 6 -0.000660317 0.000390650 -0.000515916 18 1 -0.000213277 -0.000144858 0.000457287 19 1 0.000421913 -0.000370806 0.000368830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030799 RMS 0.000696673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851668 RMS 0.000301936 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -4.33D-05 DEPred=-1.39D-05 R= 3.11D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.7920D+00 3.4162D-01 Trust test= 3.11D+00 RLast= 1.14D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00523 0.01780 0.01893 0.01989 Eigenvalues --- 0.02024 0.02126 0.02148 0.02161 0.02233 Eigenvalues --- 0.02320 0.04513 0.05810 0.06935 0.07332 Eigenvalues --- 0.08502 0.10266 0.10925 0.11172 0.12363 Eigenvalues --- 0.13287 0.15946 0.15999 0.16009 0.16035 Eigenvalues --- 0.20225 0.22002 0.22679 0.23914 0.24470 Eigenvalues --- 0.25745 0.31140 0.33662 0.33685 0.33704 Eigenvalues --- 0.33846 0.37028 0.37417 0.37763 0.38500 Eigenvalues --- 0.39868 0.40328 0.41024 0.42389 0.45474 Eigenvalues --- 0.48460 0.53187 0.57042 0.75624 0.84047 Eigenvalues --- 1.13821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.43511606D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.77600 -7.72794 1.81895 2.12076 -0.98777 Iteration 1 RMS(Cart)= 0.06222506 RMS(Int)= 0.00239051 Iteration 2 RMS(Cart)= 0.00287652 RMS(Int)= 0.00054962 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00054961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63540 -0.00008 0.00036 0.00024 0.00070 2.63610 R2 2.64484 0.00014 0.00064 -0.00059 0.00028 2.64512 R3 2.05834 -0.00003 0.00011 0.00002 0.00012 2.05847 R4 2.65973 0.00012 -0.00137 -0.00021 -0.00171 2.65803 R5 2.05733 -0.00003 0.00010 -0.00001 0.00008 2.05742 R6 2.65895 -0.00019 0.00058 0.00019 0.00050 2.65945 R7 2.80838 0.00007 -0.00265 -0.00056 -0.00344 2.80493 R8 2.65140 -0.00013 -0.00043 -0.00009 -0.00061 2.65079 R9 2.83359 0.00127 -0.00223 0.00012 -0.00190 2.83170 R10 2.63597 0.00002 0.00017 0.00029 0.00058 2.63655 R11 2.05959 -0.00008 0.00019 -0.00002 0.00017 2.05976 R12 2.05674 -0.00002 0.00013 -0.00002 0.00011 2.05685 R13 3.16885 0.00005 -0.00736 0.00034 -0.00694 3.16191 R14 2.71587 -0.00185 0.00511 -0.00038 0.00521 2.72109 R15 2.77104 0.00036 -0.00173 -0.00019 -0.00192 2.76912 R16 3.47206 0.00062 0.00603 0.00127 0.00691 3.47897 R17 2.09349 0.00050 -0.00139 -0.00029 -0.00168 2.09180 R18 2.09334 0.00006 -0.00159 0.00000 -0.00160 2.09175 R19 2.10269 0.00040 -0.00291 -0.00008 -0.00299 2.09970 R20 2.09171 0.00026 -0.00122 -0.00019 -0.00140 2.09030 A1 2.09618 0.00001 0.00039 0.00024 0.00068 2.09686 A2 2.09275 0.00007 -0.00047 0.00001 -0.00049 2.09226 A3 2.09425 -0.00008 0.00009 -0.00025 -0.00019 2.09406 A4 2.10468 -0.00007 -0.00125 -0.00035 -0.00192 2.10277 A5 2.08674 0.00011 0.00102 0.00003 0.00120 2.08795 A6 2.09173 -0.00004 0.00024 0.00031 0.00071 2.09244 A7 2.07910 -0.00002 0.00131 0.00016 0.00178 2.08088 A8 2.07243 0.00004 0.00913 0.00230 0.01268 2.08511 A9 2.13132 -0.00001 -0.01031 -0.00248 -0.01437 2.11696 A10 2.09266 0.00020 0.00004 0.00011 0.00027 2.09293 A11 2.10129 -0.00033 -0.00464 -0.00289 -0.00868 2.09260 A12 2.08893 0.00013 0.00452 0.00276 0.00831 2.09723 A13 2.10337 -0.00014 -0.00090 -0.00035 -0.00150 2.10187 A14 2.09053 0.00006 0.00030 0.00028 0.00071 2.09124 A15 2.08928 0.00009 0.00060 0.00007 0.00080 2.09008 A16 2.09029 0.00003 0.00044 0.00019 0.00071 2.09099 A17 2.09691 -0.00009 -0.00003 -0.00021 -0.00028 2.09663 A18 2.09598 0.00006 -0.00041 0.00002 -0.00042 2.09555 A19 2.05933 0.00078 0.00509 0.00050 0.00421 2.06354 A20 1.90489 -0.00018 0.00330 -0.00064 0.00316 1.90805 A21 1.78618 -0.00060 0.00828 -0.00100 0.00428 1.79046 A22 1.80375 0.00038 -0.00475 -0.00310 -0.00743 1.79632 A23 1.90706 0.00004 -0.00640 -0.00204 -0.00926 1.89780 A24 1.97690 -0.00014 0.00025 0.00181 0.00246 1.97937 A25 1.96701 -0.00020 0.00098 0.00068 0.00155 1.96857 A26 1.78948 0.00030 0.00059 -0.00104 -0.00016 1.78932 A27 1.90791 0.00023 -0.00159 0.00088 -0.00047 1.90743 A28 1.90652 -0.00017 0.00595 -0.00045 0.00542 1.91194 A29 2.01423 0.00022 -0.01528 -0.00234 -0.01995 1.99428 A30 1.91314 -0.00022 0.00849 0.00082 0.00998 1.92313 A31 1.94142 0.00004 0.00602 0.00160 0.00817 1.94960 A32 1.88585 0.00016 0.00307 0.00040 0.00388 1.88973 A33 1.86037 -0.00005 -0.00226 0.00041 -0.00076 1.85961 A34 1.83979 -0.00016 0.00096 -0.00081 -0.00013 1.83966 D1 0.00525 0.00000 0.00108 0.00045 0.00158 0.00683 D2 3.13859 -0.00001 0.00233 -0.00067 0.00165 3.14023 D3 -3.13432 -0.00001 0.00041 0.00097 0.00143 -3.13290 D4 -0.00099 -0.00002 0.00166 -0.00016 0.00149 0.00051 D5 0.00642 0.00002 -0.00255 -0.00012 -0.00263 0.00380 D6 -3.14014 0.00001 -0.00300 0.00064 -0.00238 3.14067 D7 -3.13719 0.00004 -0.00189 -0.00064 -0.00247 -3.13967 D8 -0.00056 0.00003 -0.00233 0.00012 -0.00223 -0.00279 D9 -0.01236 -0.00003 0.00294 -0.00031 0.00248 -0.00987 D10 3.10198 -0.00001 0.00801 -0.00132 0.00668 3.10866 D11 3.13751 -0.00002 0.00168 0.00082 0.00241 3.13993 D12 -0.03134 -0.00001 0.00675 -0.00019 0.00661 -0.02472 D13 0.00788 0.00003 -0.00547 -0.00015 -0.00549 0.00239 D14 -3.10681 0.00008 -0.00222 0.00070 -0.00127 -3.10809 D15 -3.10549 0.00002 -0.01104 0.00081 -0.01022 -3.11571 D16 0.06300 0.00006 -0.00779 0.00167 -0.00600 0.05700 D17 2.65493 -0.00006 -0.08134 -0.01875 -0.09951 2.55542 D18 -1.49477 0.00012 -0.08162 -0.01926 -0.10102 -1.59579 D19 0.53293 -0.00019 -0.07171 -0.01882 -0.09009 0.44284 D20 -0.51478 -0.00005 -0.07591 -0.01975 -0.09495 -0.60972 D21 1.61871 0.00014 -0.07619 -0.02025 -0.09645 1.52225 D22 -2.63678 -0.00018 -0.06628 -0.01981 -0.08552 -2.72230 D23 0.00367 -0.00001 0.00406 0.00049 0.00451 0.00818 D24 -3.13743 0.00000 0.00354 -0.00040 0.00317 -3.13427 D25 3.11856 -0.00006 0.00070 -0.00045 0.00002 3.11857 D26 -0.02255 -0.00005 0.00018 -0.00133 -0.00133 -0.02387 D27 0.77529 -0.00015 0.04678 0.01045 0.05700 0.83228 D28 2.75811 0.00017 0.04368 0.00892 0.05244 2.81055 D29 -1.34944 -0.00033 0.05267 0.01032 0.06308 -1.28636 D30 -2.33947 -0.00011 0.05009 0.01134 0.06135 -2.27812 D31 -0.35664 0.00021 0.04698 0.00981 0.05680 -0.29984 D32 1.81899 -0.00029 0.05597 0.01121 0.06744 1.88643 D33 -0.01088 -0.00002 -0.00002 -0.00035 -0.00042 -0.01130 D34 3.13567 -0.00001 0.00043 -0.00111 -0.00066 3.13501 D35 3.13022 -0.00003 0.00050 0.00053 0.00092 3.13115 D36 -0.00641 -0.00002 0.00095 -0.00022 0.00068 -0.00573 D37 -1.24970 -0.00005 -0.08111 -0.00923 -0.09008 -1.33978 D38 0.65325 0.00005 -0.08160 -0.01336 -0.09535 0.55789 D39 -1.14746 -0.00017 0.01305 -0.00271 0.01097 -1.13649 D40 3.03397 -0.00019 0.01540 -0.00330 0.01247 3.04643 D41 1.01256 -0.00024 0.00901 -0.00263 0.00657 1.01914 D42 0.16355 0.00039 0.10842 0.02314 0.13161 0.29517 D43 -1.98445 0.00041 0.10557 0.02338 0.12948 -1.85497 D44 2.32864 0.00055 0.10413 0.02393 0.12821 2.45685 D45 2.14248 0.00011 0.11327 0.02103 0.13399 2.27647 D46 -0.00552 0.00013 0.11042 0.02127 0.13185 0.12633 D47 -1.97561 0.00027 0.10898 0.02183 0.13058 -1.84503 Item Value Threshold Converged? Maximum Force 0.001852 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.343538 0.001800 NO RMS Displacement 0.062596 0.001200 NO Predicted change in Energy=-7.729548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.273540 0.088356 -0.181896 2 6 0 -4.880086 0.061211 -0.123011 3 6 0 -4.148006 1.255404 0.005036 4 6 0 -4.837134 2.481169 0.061163 5 6 0 -6.238051 2.499926 -0.007742 6 6 0 -6.955905 1.309036 -0.122006 7 1 0 -6.831059 -0.843011 -0.272926 8 1 0 -4.357871 -0.893002 -0.169026 9 1 0 -6.769834 3.450667 0.028972 10 1 0 -8.043132 1.330033 -0.168837 11 8 0 -3.022451 3.750867 -0.833121 12 16 0 -1.799371 2.620435 -0.672380 13 8 0 -0.873113 3.054122 0.377016 14 6 0 -4.070615 3.765390 0.154077 15 1 0 -4.663276 4.653433 -0.138223 16 1 0 -3.627705 3.928900 1.155244 17 6 0 -2.668408 1.197371 0.107943 18 1 0 -2.360040 1.142914 1.174017 19 1 0 -2.261173 0.282981 -0.362802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394962 0.000000 3 C 2.432044 1.406568 0.000000 4 C 2.801409 2.427336 1.407319 0.000000 5 C 2.418110 2.793687 2.432548 1.402736 0.000000 6 C 1.399739 2.422002 2.811283 2.428300 1.395202 7 H 1.089293 2.155548 3.417511 3.890697 3.405468 8 H 2.152445 1.088738 2.165639 3.415803 3.882403 9 H 3.405276 3.883640 3.419610 2.162474 1.089977 10 H 2.161802 3.408353 3.899719 3.414153 2.157063 11 O 4.940411 4.191495 2.862991 2.388504 3.547702 12 S 5.164319 4.042554 2.799695 3.128176 4.489783 13 O 6.186498 5.026268 3.754821 4.017648 5.407192 14 C 4.299574 3.801706 2.515598 1.498469 2.515028 15 H 4.840949 4.597363 3.439859 2.188313 2.671055 16 H 4.851615 4.261621 2.956565 2.180747 3.195060 17 C 3.782975 2.497142 1.484307 2.520654 3.801629 18 H 4.273883 3.033644 2.139157 3.027435 4.275162 19 H 4.021157 2.639202 2.154310 3.412822 4.566889 6 7 8 9 10 6 C 0.000000 7 H 2.160942 0.000000 8 H 3.406020 2.475875 0.000000 9 H 2.154994 4.304714 4.972347 0.000000 10 H 1.088438 2.490397 4.303840 2.481432 0.000000 11 O 4.684046 5.993583 4.877489 3.856969 5.613284 12 S 5.349068 6.121512 4.375332 5.087896 6.395565 13 O 6.347811 7.148929 5.293533 5.920279 7.394566 14 C 3.799315 5.388854 4.678412 2.720383 4.670774 15 H 4.054800 5.910020 5.554923 2.431500 4.740186 16 H 4.424022 5.922186 5.053472 3.371969 5.291815 17 C 4.295111 4.651439 2.701973 4.680307 5.383481 18 H 4.777997 5.101721 3.152784 5.107165 5.842586 19 H 4.811578 4.707420 2.411769 5.524106 5.879200 11 12 13 14 15 11 O 0.000000 12 S 1.673213 0.000000 13 O 2.563110 1.465356 0.000000 14 C 1.439937 2.674417 3.283233 0.000000 15 H 1.997452 3.552514 4.145913 1.106935 0.000000 16 H 2.086054 2.897430 2.993101 1.106905 1.808428 17 C 2.744320 1.840989 2.596731 2.926267 3.998057 18 H 3.356905 2.430350 2.549290 3.292982 4.398933 19 H 3.581477 2.402663 3.186418 3.958336 4.992132 16 17 18 19 16 H 0.000000 17 C 3.078692 0.000000 18 H 3.060890 1.111112 0.000000 19 H 4.179067 1.106142 1.763822 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 3.012302 -0.910132 0.130747 2 6 0 1.742827 -1.481356 0.040997 3 6 0 0.606536 -0.670945 -0.133673 4 6 0 0.763120 0.725813 -0.205046 5 6 0 2.042431 1.292384 -0.104901 6 6 0 3.164768 0.479247 0.055587 7 1 0 3.886418 -1.547570 0.257839 8 1 0 1.633965 -2.563073 0.099202 9 1 0 2.161166 2.374784 -0.153507 10 1 0 4.155306 0.924782 0.126504 11 8 0 -1.430020 1.196613 0.615586 12 16 0 -2.108407 -0.324528 0.455712 13 8 0 -3.097778 -0.303069 -0.625007 14 6 0 -0.441120 1.606085 -0.347653 15 1 0 -0.251984 2.659338 -0.064473 16 1 0 -0.881722 1.568828 -1.362405 17 6 0 -0.728761 -1.304937 -0.268593 18 1 0 -0.958406 -1.491017 -1.339671 19 1 0 -0.760462 -2.298922 0.215700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4197402 0.6902991 0.5687035 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 341.2779506168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001536 -0.001707 0.001477 Ang= 0.31 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) = -0.787772283821E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 0.000205965 -0.000079299 0.000056799 2 6 -0.000169717 -0.000319275 -0.000143624 3 6 0.000061227 -0.000157602 -0.000055380 4 6 -0.002250131 -0.001435123 0.000446947 5 6 0.000156818 0.000271515 0.000313128 6 6 0.000058670 0.000079179 -0.000004430 7 1 -0.000050510 0.000088257 -0.000085693 8 1 0.000016773 0.000114162 -0.000004220 9 1 0.000093341 -0.000121241 -0.000037266 10 1 0.000031306 -0.000089517 0.000033029 11 8 -0.003147229 -0.000014660 0.002693842 12 16 0.001968304 -0.000800990 -0.001129702 13 8 0.000883236 0.000457991 0.000487082 14 6 0.003643776 0.001035939 -0.003107801 15 1 -0.000468165 0.000735744 0.000458338 16 1 -0.000504719 0.000362449 0.000288775 17 6 -0.000698134 0.000689069 -0.001588101 18 1 -0.000213085 -0.000222013 0.000769559 19 1 0.000382273 -0.000594586 0.000608717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643776 RMS 0.001047141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002381927 RMS 0.000495900 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -1.39D-04 DEPred=-7.73D-06 R= 1.79D+01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 3.7920D+00 1.3337D+00 Trust test= 1.79D+01 RLast= 4.45D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00522 0.01765 0.01912 0.01982 Eigenvalues --- 0.02023 0.02127 0.02142 0.02155 0.02220 Eigenvalues --- 0.02312 0.04532 0.05842 0.07022 0.07406 Eigenvalues --- 0.08348 0.10273 0.10928 0.11036 0.12237 Eigenvalues --- 0.13209 0.15948 0.15999 0.16010 0.16035 Eigenvalues --- 0.20346 0.22003 0.22679 0.23785 0.24499 Eigenvalues --- 0.26063 0.30965 0.33662 0.33685 0.33708 Eigenvalues --- 0.33846 0.37010 0.37411 0.37759 0.38398 Eigenvalues --- 0.39926 0.40298 0.41083 0.42401 0.45454 Eigenvalues --- 0.48455 0.53173 0.56530 0.61239 0.83810 Eigenvalues --- 1.15120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.13142806D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09849 -1.10644 -5.51270 7.34949 -1.82885 Iteration 1 RMS(Cart)= 0.04163893 RMS(Int)= 0.00117391 Iteration 2 RMS(Cart)= 0.00144473 RMS(Int)= 0.00017486 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00017486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63610 -0.00013 -0.00037 0.00025 -0.00014 2.63596 R2 2.64512 0.00009 0.00070 0.00011 0.00082 2.64594 R3 2.05847 -0.00004 -0.00018 0.00020 0.00002 2.05848 R4 2.65803 0.00012 -0.00002 -0.00052 -0.00056 2.65747 R5 2.05742 -0.00009 -0.00033 -0.00012 -0.00045 2.05696 R6 2.65945 0.00025 -0.00077 0.00163 0.00112 2.66056 R7 2.80493 0.00044 -0.00207 0.00015 -0.00196 2.80298 R8 2.65079 -0.00038 -0.00081 -0.00112 -0.00192 2.64886 R9 2.83170 0.00185 0.00544 -0.00051 0.00521 2.83691 R10 2.63655 0.00002 0.00014 0.00010 0.00026 2.63681 R11 2.05976 -0.00015 -0.00051 -0.00019 -0.00070 2.05905 R12 2.05685 -0.00003 -0.00014 0.00011 -0.00002 2.05683 R13 3.16191 0.00181 -0.00545 0.00050 -0.00514 3.15678 R14 2.72109 -0.00238 -0.00744 0.00010 -0.00745 2.71364 R15 2.76912 0.00104 -0.00081 -0.00016 -0.00098 2.76815 R16 3.47897 0.00082 0.00746 -0.00084 0.00646 3.48543 R17 2.09180 0.00072 0.00172 -0.00035 0.00138 2.09318 R18 2.09175 0.00011 -0.00028 -0.00049 -0.00077 2.09098 R19 2.09970 0.00069 0.00048 -0.00018 0.00031 2.10000 R20 2.09030 0.00037 0.00005 -0.00049 -0.00044 2.08986 A1 2.09686 0.00007 0.00095 0.00009 0.00105 2.09791 A2 2.09226 0.00006 0.00074 -0.00033 0.00040 2.09267 A3 2.09406 -0.00013 -0.00168 0.00023 -0.00146 2.09261 A4 2.10277 -0.00011 -0.00187 -0.00034 -0.00223 2.10054 A5 2.08795 0.00013 0.00206 -0.00005 0.00201 2.08996 A6 2.09244 -0.00001 -0.00020 0.00041 0.00022 2.09266 A7 2.08088 -0.00011 0.00038 0.00016 0.00062 2.08150 A8 2.08511 -0.00011 0.00732 0.00109 0.00852 2.09363 A9 2.11696 0.00022 -0.00778 -0.00124 -0.00917 2.10779 A10 2.09293 0.00024 0.00222 -0.00010 0.00202 2.09495 A11 2.09260 -0.00058 -0.00813 -0.00056 -0.00850 2.08410 A12 2.09723 0.00033 0.00580 0.00058 0.00627 2.10350 A13 2.10187 -0.00020 -0.00269 -0.00002 -0.00267 2.09920 A14 2.09124 0.00008 0.00120 -0.00020 0.00098 2.09222 A15 2.09008 0.00012 0.00148 0.00022 0.00169 2.09177 A16 2.09099 0.00011 0.00093 0.00021 0.00118 2.09217 A17 2.09663 -0.00014 -0.00173 0.00025 -0.00150 2.09513 A18 2.09555 0.00004 0.00081 -0.00047 0.00032 2.09587 A19 2.06354 0.00141 0.01439 0.00298 0.01729 2.08084 A20 1.90805 -0.00006 0.00314 0.00355 0.00706 1.91511 A21 1.79046 -0.00139 -0.00770 0.00042 -0.00798 1.78248 A22 1.79632 0.00084 -0.00187 0.00420 0.00246 1.79878 A23 1.89780 0.00007 -0.00108 0.00045 -0.00029 1.89751 A24 1.97937 -0.00008 -0.00149 0.00031 -0.00103 1.97833 A25 1.96857 -0.00005 -0.00491 0.00180 -0.00324 1.96533 A26 1.78932 0.00052 0.00635 -0.00030 0.00590 1.79522 A27 1.90743 0.00002 0.00608 -0.00273 0.00327 1.91071 A28 1.91194 -0.00044 -0.00371 0.00011 -0.00353 1.90841 A29 1.99428 0.00067 -0.00898 -0.00288 -0.01231 1.98198 A30 1.92313 -0.00049 0.00123 -0.00017 0.00101 1.92414 A31 1.94960 -0.00014 0.00704 0.00165 0.00920 1.95879 A32 1.88973 0.00007 0.00506 -0.00054 0.00484 1.89457 A33 1.85961 0.00005 0.00139 0.00347 0.00486 1.86447 A34 1.83966 -0.00021 -0.00579 -0.00140 -0.00720 1.83246 D1 0.00683 0.00000 0.00004 -0.00132 -0.00133 0.00550 D2 3.14023 0.00001 -0.00134 0.00074 -0.00062 3.13961 D3 -3.13290 -0.00004 -0.00023 -0.00183 -0.00209 -3.13498 D4 0.00051 -0.00002 -0.00160 0.00023 -0.00138 -0.00087 D5 0.00380 0.00003 0.00222 0.00112 0.00332 0.00712 D6 3.14067 0.00000 0.00315 -0.00113 0.00204 -3.14048 D7 -3.13967 0.00006 0.00249 0.00163 0.00408 -3.13558 D8 -0.00279 0.00004 0.00342 -0.00063 0.00280 0.00000 D9 -0.00987 -0.00002 -0.00271 -0.00030 -0.00291 -0.01278 D10 3.10866 0.00002 -0.00501 0.00055 -0.00452 3.10414 D11 3.13993 -0.00004 -0.00134 -0.00236 -0.00363 3.13630 D12 -0.02472 0.00000 -0.00364 -0.00151 -0.00524 -0.02996 D13 0.00239 0.00002 0.00314 0.00210 0.00518 0.00757 D14 -3.10809 0.00011 0.00758 0.00481 0.01213 -3.09596 D15 -3.11571 -0.00002 0.00541 0.00121 0.00656 -3.10914 D16 0.05700 0.00008 0.00985 0.00392 0.01351 0.07051 D17 2.55542 0.00002 -0.05361 -0.01397 -0.06793 2.48749 D18 -1.59579 0.00022 -0.05259 -0.01687 -0.06963 -1.66542 D19 0.44284 -0.00043 -0.05443 -0.01770 -0.07226 0.37058 D20 -0.60972 0.00006 -0.05593 -0.01308 -0.06943 -0.67915 D21 1.52225 0.00025 -0.05492 -0.01598 -0.07113 1.45113 D22 -2.72230 -0.00039 -0.05675 -0.01682 -0.07376 -2.79606 D23 0.00818 0.00001 -0.00094 -0.00232 -0.00324 0.00494 D24 -3.13427 0.00004 -0.00207 0.00162 -0.00045 -3.13472 D25 3.11857 -0.00011 -0.00560 -0.00505 -0.01053 3.10804 D26 -0.02387 -0.00007 -0.00674 -0.00111 -0.00774 -0.03162 D27 0.83228 -0.00052 0.01113 -0.00014 0.01112 0.84340 D28 2.81055 0.00012 0.01743 -0.00006 0.01759 2.82814 D29 -1.28636 -0.00057 0.00740 0.00183 0.00929 -1.27706 D30 -2.27812 -0.00042 0.01563 0.00258 0.01818 -2.25993 D31 -0.29984 0.00022 0.02194 0.00266 0.02465 -0.27520 D32 1.88643 -0.00047 0.01190 0.00455 0.01635 1.90278 D33 -0.01130 -0.00003 -0.00177 0.00070 -0.00103 -0.01233 D34 3.13501 0.00000 -0.00269 0.00295 0.00026 3.13527 D35 3.13115 -0.00006 -0.00064 -0.00324 -0.00381 3.12733 D36 -0.00573 -0.00003 -0.00156 -0.00099 -0.00252 -0.00825 D37 -1.33978 -0.00008 -0.05152 -0.02041 -0.07191 -1.41169 D38 0.55789 0.00021 -0.05588 -0.01427 -0.07026 0.48763 D39 -1.13649 -0.00017 0.01598 0.00703 0.02330 -1.11320 D40 3.04643 -0.00039 0.01470 0.00663 0.02152 3.06796 D41 1.01914 -0.00016 0.01325 0.00781 0.02120 1.04033 D42 0.29517 0.00028 0.07489 0.01675 0.09119 0.38635 D43 -1.85497 0.00039 0.07563 0.01936 0.09472 -1.76025 D44 2.45685 0.00058 0.07928 0.01953 0.09839 2.55524 D45 2.27647 0.00001 0.07488 0.02218 0.09688 2.37335 D46 0.12633 0.00013 0.07562 0.02479 0.10041 0.22674 D47 -1.84503 0.00031 0.07927 0.02497 0.10408 -1.74095 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.236480 0.001800 NO RMS Displacement 0.041866 0.001200 NO Predicted change in Energy=-9.541703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.273028 0.087724 -0.204449 2 6 0 -4.880261 0.060254 -0.132576 3 6 0 -4.152687 1.254469 0.016048 4 6 0 -4.844790 2.479062 0.075839 5 6 0 -6.244131 2.498607 -0.003369 6 6 0 -6.957949 1.307000 -0.135667 7 1 0 -6.829597 -0.842298 -0.313380 8 1 0 -4.355455 -0.891934 -0.184947 9 1 0 -6.776802 3.448288 0.036706 10 1 0 -8.044814 1.325329 -0.190968 11 8 0 -3.032012 3.749281 -0.818505 12 16 0 -1.822411 2.601172 -0.722238 13 8 0 -0.814128 3.025699 0.251876 14 6 0 -4.068787 3.760338 0.175004 15 1 0 -4.662010 4.655117 -0.097719 16 1 0 -3.619672 3.909243 1.175234 17 6 0 -2.675187 1.211128 0.139384 18 1 0 -2.378167 1.223519 1.210157 19 1 0 -2.248883 0.274205 -0.264932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394890 0.000000 3 C 2.430177 1.406273 0.000000 4 C 2.799451 2.428030 1.407910 0.000000 5 C 2.419427 2.796856 2.433598 1.401718 0.000000 6 C 1.400173 2.423051 2.809853 2.425677 1.395337 7 H 1.089301 2.155737 3.416256 3.888751 3.405954 8 H 2.153415 1.088497 2.165308 3.416295 3.885336 9 H 3.406660 3.886425 3.420416 2.161851 1.089604 10 H 2.161267 3.408551 3.898273 3.412103 2.157367 11 O 4.928311 4.182756 2.859454 2.387356 3.542082 12 S 5.137462 4.019255 2.790853 3.128356 4.480949 13 O 6.216069 5.047287 3.786666 4.071367 5.461493 14 C 4.300088 3.800489 2.512306 1.501227 2.521092 15 H 4.844362 4.600175 3.440458 2.190603 2.676293 16 H 4.852610 4.256074 2.945444 2.180596 3.204183 17 C 3.784800 2.502164 1.483272 2.513737 3.796755 18 H 4.296636 3.068647 2.139107 2.991203 4.247844 19 H 4.028917 2.643377 2.159708 3.422901 4.580218 6 7 8 9 10 6 C 0.000000 7 H 2.160449 0.000000 8 H 3.407450 2.477971 0.000000 9 H 2.155839 4.305168 4.974894 0.000000 10 H 1.088425 2.488040 4.304377 2.483273 0.000000 11 O 4.673755 5.979917 4.867625 3.852977 5.603350 12 S 5.328480 6.090695 4.348193 5.083265 6.374035 13 O 6.391451 7.174035 5.299024 5.981501 7.441115 14 C 3.802978 5.389327 4.674973 2.729441 4.676751 15 H 4.059884 5.913249 5.556199 2.438617 4.747583 16 H 4.431052 5.924249 5.044082 3.387653 5.303301 17 C 4.292656 4.656251 2.711338 4.673186 5.380992 18 H 4.774162 5.138482 3.214206 5.067008 5.838186 19 H 4.822726 4.715068 2.409133 5.537855 5.890938 11 12 13 14 15 11 O 0.000000 12 S 1.670495 0.000000 13 O 2.566767 1.464840 0.000000 14 C 1.435997 2.682333 3.337425 0.000000 15 H 1.999241 3.559779 4.193257 1.107664 0.000000 16 H 2.084688 2.922600 3.082906 1.106497 1.806434 17 C 2.736256 1.844409 2.601704 2.905488 3.983057 18 H 3.304915 2.437406 2.571454 3.219501 4.324621 19 H 3.604981 2.409520 3.145844 3.957110 5.004351 16 17 18 19 16 H 0.000000 17 C 3.040536 0.000000 18 H 2.958998 1.111274 0.000000 19 H 4.143264 1.105908 1.758920 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 3.001882 -0.924646 0.155121 2 6 0 1.731230 -1.487878 0.037089 3 6 0 0.606013 -0.667852 -0.160515 4 6 0 0.774476 0.728577 -0.222296 5 6 0 2.053959 1.287080 -0.096549 6 6 0 3.166124 0.464052 0.084226 7 1 0 3.869175 -1.567178 0.301864 8 1 0 1.612311 -2.568493 0.091450 9 1 0 2.180615 2.368491 -0.138308 10 1 0 4.158924 0.900706 0.175612 11 8 0 -1.421145 1.206301 0.584237 12 16 0 -2.090104 -0.320215 0.471120 13 8 0 -3.145334 -0.323595 -0.544870 14 6 0 -0.430867 1.610531 -0.373903 15 1 0 -0.239412 2.666566 -0.099939 16 1 0 -0.863343 1.568500 -1.391514 17 6 0 -0.734636 -1.278737 -0.332489 18 1 0 -0.971533 -1.388443 -1.412663 19 1 0 -0.782335 -2.305116 0.076537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260999 0.6892942 0.5678714 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 341.1847501431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000463 -0.000864 0.001709 Ang= -0.23 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) = -0.789138170864E-01 A.U. after 15 cycles NFock= 14 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 -0.000233888 0.000170739 0.000043622 2 6 0.000214337 0.000051052 -0.000069036 3 6 -0.000177014 -0.000202607 -0.000026945 4 6 -0.000757566 -0.000258528 0.000145235 5 6 0.000202566 0.000147822 0.000136662 6 6 0.000029302 -0.000342826 -0.000038721 7 1 -0.000002891 0.000031555 -0.000027660 8 1 -0.000018614 0.000025402 0.000017259 9 1 -0.000019145 -0.000039696 0.000026234 10 1 0.000006490 -0.000016792 0.000038847 11 8 -0.002745690 0.001610570 0.000770377 12 16 0.002055858 -0.002282072 -0.000163498 13 8 0.000374529 0.000190389 0.000316816 14 6 0.001183691 -0.000231216 -0.001106611 15 1 -0.000033531 0.000380181 0.000102849 16 1 -0.000219029 0.000343961 0.000334821 17 6 0.000179581 0.000632345 -0.001311486 18 1 -0.000103986 0.000058055 0.000478083 19 1 0.000064999 -0.000268333 0.000333154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745690 RMS 0.000691339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780569 RMS 0.000339082 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -1.37D-04 DEPred=-9.54D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 3.7920D+00 9.6079D-01 Trust test= 1.43D+00 RLast= 3.20D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00086 0.00522 0.01335 0.01891 0.01961 Eigenvalues --- 0.02023 0.02112 0.02133 0.02154 0.02195 Eigenvalues --- 0.02300 0.04389 0.05431 0.06880 0.07102 Eigenvalues --- 0.07538 0.10240 0.10907 0.10993 0.12247 Eigenvalues --- 0.13184 0.15951 0.15999 0.16008 0.16029 Eigenvalues --- 0.18634 0.21331 0.22004 0.22706 0.23671 Eigenvalues --- 0.24500 0.30895 0.33660 0.33673 0.33688 Eigenvalues --- 0.33803 0.34890 0.37073 0.37552 0.37905 Eigenvalues --- 0.38799 0.40239 0.40465 0.41664 0.42493 Eigenvalues --- 0.45556 0.48475 0.53299 0.57116 0.84376 Eigenvalues --- 1.01040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.88119856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21386 -0.12684 -1.97470 2.35102 -0.46334 Iteration 1 RMS(Cart)= 0.01185668 RMS(Int)= 0.00063720 Iteration 2 RMS(Cart)= 0.00008581 RMS(Int)= 0.00063311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63596 0.00012 -0.00021 0.00033 0.00001 2.63597 R2 2.64594 -0.00024 0.00006 -0.00045 -0.00063 2.64531 R3 2.05848 -0.00002 -0.00002 -0.00002 -0.00004 2.05844 R4 2.65747 -0.00009 0.00049 -0.00056 0.00006 2.65753 R5 2.05696 -0.00003 -0.00027 0.00001 -0.00026 2.05671 R6 2.66056 0.00021 -0.00002 -0.00006 0.00021 2.66077 R7 2.80298 0.00034 0.00064 0.00004 0.00094 2.80392 R8 2.64886 -0.00011 -0.00066 -0.00001 -0.00056 2.64830 R9 2.83691 0.00052 0.00301 -0.00042 0.00233 2.83924 R10 2.63681 0.00017 0.00005 0.00030 0.00022 2.63702 R11 2.05905 -0.00002 -0.00038 0.00010 -0.00029 2.05877 R12 2.05683 -0.00001 -0.00005 0.00002 -0.00003 2.05679 R13 3.15678 0.00278 0.00245 0.00204 0.00441 3.16119 R14 2.71364 -0.00086 -0.00531 -0.00050 -0.00641 2.70723 R15 2.76815 0.00052 0.00060 -0.00018 0.00042 2.76857 R16 3.48543 -0.00028 -0.00069 -0.00167 -0.00186 3.48357 R17 2.09318 0.00030 0.00097 0.00030 0.00127 2.09445 R18 2.09098 0.00026 0.00034 0.00046 0.00080 2.09178 R19 2.10000 0.00043 0.00155 0.00037 0.00192 2.10193 R20 2.08986 0.00013 0.00041 -0.00015 0.00026 2.09013 A1 2.09791 0.00002 0.00022 -0.00001 0.00016 2.09807 A2 2.09267 0.00001 0.00032 -0.00006 0.00029 2.09295 A3 2.09261 -0.00003 -0.00054 0.00007 -0.00044 2.09216 A4 2.10054 0.00002 -0.00020 0.00001 0.00014 2.10068 A5 2.08996 -0.00001 0.00017 -0.00001 0.00000 2.08996 A6 2.09266 -0.00001 0.00002 -0.00001 -0.00015 2.09251 A7 2.08150 -0.00005 -0.00055 0.00016 -0.00073 2.08077 A8 2.09363 -0.00015 -0.00175 0.00072 -0.00235 2.09128 A9 2.10779 0.00021 0.00223 -0.00089 0.00300 2.11079 A10 2.09495 0.00001 0.00098 -0.00013 0.00071 2.09566 A11 2.08410 -0.00018 -0.00148 -0.00020 -0.00045 2.08365 A12 2.10350 0.00017 0.00047 0.00035 -0.00027 2.10324 A13 2.09920 -0.00002 -0.00065 0.00001 -0.00038 2.09882 A14 2.09222 0.00005 0.00028 0.00020 0.00034 2.09256 A15 2.09177 -0.00002 0.00037 -0.00020 0.00004 2.09180 A16 2.09217 0.00002 0.00018 -0.00005 0.00004 2.09221 A17 2.09513 -0.00003 -0.00047 0.00011 -0.00032 2.09481 A18 2.09587 0.00000 0.00030 -0.00006 0.00028 2.09615 A19 2.08084 0.00030 0.00252 -0.00038 0.00388 2.08472 A20 1.91511 0.00005 0.00155 -0.00222 -0.00122 1.91389 A21 1.78248 -0.00074 -0.00800 0.00034 -0.00408 1.77840 A22 1.79878 0.00025 0.00340 -0.00079 0.00209 1.80087 A23 1.89751 0.00008 0.00218 0.00046 0.00355 1.90106 A24 1.97833 0.00013 -0.00053 -0.00065 -0.00163 1.97670 A25 1.96533 0.00000 -0.00138 -0.00024 -0.00158 1.96375 A26 1.79522 0.00001 0.00280 -0.00116 0.00131 1.79653 A27 1.91071 0.00007 0.00189 0.00172 0.00337 1.91408 A28 1.90841 -0.00028 -0.00441 -0.00009 -0.00446 1.90396 A29 1.98198 0.00051 0.00431 -0.00120 0.00569 1.98767 A30 1.92414 -0.00036 -0.00402 -0.00100 -0.00578 1.91835 A31 1.95879 -0.00012 -0.00057 0.00110 -0.00004 1.95875 A32 1.89457 -0.00004 0.00026 -0.00024 -0.00034 1.89423 A33 1.86447 0.00000 0.00284 0.00170 0.00321 1.86768 A34 1.83246 -0.00002 -0.00333 -0.00026 -0.00324 1.82922 D1 0.00550 0.00000 -0.00100 0.00037 -0.00070 0.00480 D2 3.13961 -0.00001 -0.00127 -0.00074 -0.00200 3.13761 D3 -3.13498 -0.00001 -0.00108 0.00070 -0.00045 -3.13543 D4 -0.00087 -0.00002 -0.00136 -0.00041 -0.00175 -0.00262 D5 0.00712 0.00000 0.00232 0.00087 0.00313 0.01025 D6 -3.14048 0.00002 0.00188 0.00176 0.00366 -3.13682 D7 -3.13558 0.00001 0.00241 0.00054 0.00288 -3.13270 D8 0.00000 0.00003 0.00197 0.00143 0.00341 0.00341 D9 -0.01278 0.00001 -0.00218 -0.00169 -0.00368 -0.01646 D10 3.10414 -0.00003 -0.00517 -0.00227 -0.00746 3.09668 D11 3.13630 0.00002 -0.00191 -0.00058 -0.00237 3.13393 D12 -0.02996 -0.00002 -0.00490 -0.00116 -0.00616 -0.03612 D13 0.00757 -0.00001 0.00404 0.00179 0.00566 0.01323 D14 -3.09596 -0.00005 0.00503 0.00109 0.00575 -3.09021 D15 -3.10914 0.00003 0.00723 0.00235 0.00956 -3.09958 D16 0.07051 0.00000 0.00821 0.00165 0.00966 0.08017 D17 2.48749 0.00000 0.01808 -0.00492 0.01238 2.49987 D18 -1.66542 0.00004 0.01835 -0.00683 0.01164 -1.65378 D19 0.37058 -0.00029 0.01157 -0.00711 0.00390 0.37449 D20 -0.67915 -0.00004 0.01493 -0.00549 0.00848 -0.67067 D21 1.45113 -0.00001 0.01520 -0.00740 0.00774 1.45886 D22 -2.79606 -0.00034 0.00842 -0.00768 0.00000 -2.79606 D23 0.00494 0.00002 -0.00277 -0.00057 -0.00329 0.00165 D24 -3.13472 -0.00002 -0.00136 -0.00269 -0.00407 -3.13879 D25 3.10804 0.00004 -0.00382 0.00012 -0.00339 3.10465 D26 -0.03162 0.00000 -0.00241 -0.00199 -0.00417 -0.03579 D27 0.84340 -0.00012 -0.01795 0.00090 -0.01676 0.82665 D28 2.82814 0.00001 -0.01346 -0.00059 -0.01386 2.81428 D29 -1.27706 -0.00026 -0.02099 -0.00144 -0.02247 -1.29953 D30 -2.25993 -0.00015 -0.01696 0.00020 -0.01669 -2.27662 D31 -0.27520 -0.00001 -0.01246 -0.00129 -0.01379 -0.28898 D32 1.90278 -0.00029 -0.02000 -0.00214 -0.02240 1.88039 D33 -0.01233 -0.00001 -0.00043 -0.00076 -0.00113 -0.01346 D34 3.13527 -0.00003 0.00001 -0.00165 -0.00166 3.13362 D35 3.12733 0.00003 -0.00185 0.00135 -0.00035 3.12698 D36 -0.00825 0.00001 -0.00140 0.00046 -0.00088 -0.00913 D37 -1.41169 0.00009 0.02014 -0.00418 0.01561 -1.39609 D38 0.48763 0.00006 0.02093 -0.00568 0.01568 0.50331 D39 -1.11320 0.00002 -0.00304 0.00246 -0.00121 -1.11440 D40 3.06796 -0.00017 -0.00493 0.00361 -0.00168 3.06628 D41 1.04033 0.00012 -0.00210 0.00356 0.00131 1.04164 D42 0.38635 0.00000 -0.02530 0.00671 -0.01874 0.36761 D43 -1.76025 0.00015 -0.02324 0.00900 -0.01493 -1.77518 D44 2.55524 0.00019 -0.02091 0.00857 -0.01260 2.54264 D45 2.37335 -0.00012 -0.02529 0.00416 -0.02078 2.35257 D46 0.22674 0.00003 -0.02324 0.00645 -0.01697 0.20977 D47 -1.74095 0.00007 -0.02090 0.00603 -0.01464 -1.75559 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.060974 0.001800 NO RMS Displacement 0.011858 0.001200 NO Predicted change in Energy=-2.260288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.272737 0.088259 -0.202975 2 6 0 -4.879557 0.061435 -0.139198 3 6 0 -4.151660 1.255586 0.008673 4 6 0 -4.844640 2.479661 0.071403 5 6 0 -6.244252 2.498593 0.002759 6 6 0 -6.958044 1.306441 -0.125940 7 1 0 -6.829607 -0.841571 -0.311793 8 1 0 -4.354619 -0.890266 -0.196099 9 1 0 -6.777376 3.447569 0.048935 10 1 0 -8.045363 1.323443 -0.171546 11 8 0 -3.025610 3.745325 -0.820217 12 16 0 -1.809309 2.602294 -0.708662 13 8 0 -0.820502 3.030098 0.284142 14 6 0 -4.068053 3.762639 0.162315 15 1 0 -4.661652 4.654552 -0.121487 16 1 0 -3.630923 3.923255 1.166505 17 6 0 -2.673832 1.208385 0.132671 18 1 0 -2.383536 1.208907 1.206413 19 1 0 -2.249499 0.271596 -0.274403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394897 0.000000 3 C 2.430311 1.406306 0.000000 4 C 2.798848 2.427631 1.408019 0.000000 5 C 2.419266 2.796835 2.433936 1.401422 0.000000 6 C 1.399839 2.422875 2.810070 2.425255 1.395453 7 H 1.089279 2.155900 3.416455 3.888125 3.405625 8 H 2.153307 1.088362 2.165134 3.415858 3.885180 9 H 3.406329 3.886260 3.420642 2.161670 1.089453 10 H 2.160757 3.408231 3.898462 3.411817 2.157629 11 O 4.929396 4.179946 2.855494 2.388673 3.548420 12 S 5.147648 4.025752 2.795497 3.136363 4.492838 13 O 6.214384 5.046594 3.784362 4.067177 5.456990 14 C 4.300597 3.801100 2.513148 1.502459 2.521728 15 H 4.842857 4.598318 3.439477 2.191082 2.677353 16 H 4.854055 4.263520 2.954353 2.180899 3.195850 17 C 3.784106 2.500926 1.483772 2.516407 3.798607 18 H 4.285803 3.059000 2.136123 2.993342 4.244667 19 H 4.028046 2.641903 2.160227 3.424892 4.581963 6 7 8 9 10 6 C 0.000000 7 H 2.159860 0.000000 8 H 3.407090 2.478169 0.000000 9 H 2.155840 4.304599 4.974595 0.000000 10 H 1.088408 2.486970 4.303801 2.483609 0.000000 11 O 4.679124 5.980677 4.862560 3.862619 5.611078 12 S 5.341186 6.100910 4.351931 5.096090 6.388452 13 O 6.388159 7.173166 5.299988 5.976115 7.437671 14 C 3.803688 5.389778 4.675479 2.729937 4.677621 15 H 4.059961 5.911312 5.553813 2.441749 4.748504 16 H 4.425817 5.926256 5.054741 3.372745 5.294968 17 C 4.293130 4.655141 2.708777 4.675470 5.381369 18 H 4.765584 5.126105 3.202926 5.065292 5.828222 19 H 4.823208 4.713589 2.405740 5.540127 5.891434 11 12 13 14 15 11 O 0.000000 12 S 1.672828 0.000000 13 O 2.567812 1.465065 0.000000 14 C 1.432604 2.684572 3.331373 0.000000 15 H 1.997886 3.562639 4.190205 1.108338 0.000000 16 H 2.084496 2.929072 3.078110 1.106922 1.804472 17 C 2.732729 1.843427 2.603155 2.910145 3.986488 18 H 3.309517 2.436961 2.571070 3.232535 4.338848 19 H 3.600979 2.411328 3.156476 3.960459 5.005214 16 17 18 19 16 H 0.000000 17 C 3.058652 0.000000 18 H 2.987516 1.112292 0.000000 19 H 4.161629 1.106047 1.757650 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 3.003820 -0.924445 0.150862 2 6 0 1.731847 -1.486843 0.043488 3 6 0 0.606132 -0.666674 -0.150899 4 6 0 0.775948 0.729561 -0.215745 5 6 0 2.056713 1.287188 -0.103147 6 6 0 3.169358 0.463310 0.071594 7 1 0 3.871458 -1.566931 0.295590 8 1 0 1.612283 -2.567008 0.102467 9 1 0 2.184480 2.368059 -0.151095 10 1 0 4.163750 0.898584 0.151307 11 8 0 -1.421759 1.201123 0.592630 12 16 0 -2.098926 -0.323193 0.465123 13 8 0 -3.138903 -0.315737 -0.566772 14 6 0 -0.430977 1.613247 -0.356507 15 1 0 -0.237628 2.666761 -0.071666 16 1 0 -0.858915 1.586869 -1.377022 17 6 0 -0.733827 -1.280876 -0.320735 18 1 0 -0.962139 -1.398750 -1.402943 19 1 0 -0.779272 -2.306397 0.091069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267191 0.6882370 0.5671391 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 341.1385170211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000792 0.000301 0.000077 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) = -0.789392435295E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 -0.000227568 -0.000014900 -0.000002762 2 6 0.000242666 0.000090760 0.000036923 3 6 -0.000176870 -0.000175369 -0.000248137 4 6 0.000153485 0.000152950 -0.000001861 5 6 0.000174633 0.000065292 0.000124584 6 6 -0.000101975 -0.000171097 -0.000005030 7 1 0.000032222 -0.000019247 -0.000002571 8 1 -0.000013587 -0.000047568 -0.000011293 9 1 -0.000039424 0.000017418 -0.000022687 10 1 -0.000007304 0.000039576 -0.000012852 11 8 -0.001105094 0.001439931 -0.000498128 12 16 0.000876222 -0.001791384 0.000265987 13 8 0.000182045 0.000018879 0.000130592 14 6 -0.000295640 -0.000496819 0.000327480 15 1 0.000050356 0.000192178 -0.000061528 16 1 -0.000023246 0.000135532 0.000173928 17 6 0.000272018 0.000437917 -0.000499113 18 1 -0.000003662 0.000177535 0.000242371 19 1 0.000010723 -0.000051585 0.000064098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791384 RMS 0.000401226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764274 RMS 0.000205519 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -2.54D-05 DEPred=-2.26D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 3.7920D+00 2.1819D-01 Trust test= 1.12D+00 RLast= 7.27D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00552 0.01244 0.01890 0.01959 Eigenvalues --- 0.02024 0.02106 0.02134 0.02154 0.02195 Eigenvalues --- 0.02299 0.04419 0.05109 0.06964 0.07089 Eigenvalues --- 0.07570 0.10238 0.10895 0.11015 0.12285 Eigenvalues --- 0.13085 0.15931 0.16000 0.16009 0.16028 Eigenvalues --- 0.19497 0.21385 0.22006 0.22688 0.23774 Eigenvalues --- 0.24508 0.30418 0.33661 0.33684 0.33708 Eigenvalues --- 0.33804 0.35779 0.37050 0.37559 0.38001 Eigenvalues --- 0.39395 0.40239 0.40740 0.42069 0.43081 Eigenvalues --- 0.45625 0.48474 0.53193 0.56995 0.81032 Eigenvalues --- 0.92690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.21316880D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02476 0.06182 0.46445 -1.76616 1.21513 Iteration 1 RMS(Cart)= 0.02292927 RMS(Int)= 0.00035026 Iteration 2 RMS(Cart)= 0.00040639 RMS(Int)= 0.00014824 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 0.00017 0.00013 0.00048 0.00063 2.63660 R2 2.64531 -0.00001 0.00018 -0.00017 0.00007 2.64538 R3 2.05844 0.00000 0.00002 0.00004 0.00006 2.05850 R4 2.65753 -0.00003 -0.00037 -0.00054 -0.00094 2.65659 R5 2.05671 0.00004 -0.00015 0.00003 -0.00011 2.05659 R6 2.66077 0.00010 0.00006 0.00038 0.00044 2.66121 R7 2.80392 0.00011 -0.00104 -0.00004 -0.00119 2.80273 R8 2.64830 -0.00001 -0.00068 -0.00044 -0.00113 2.64717 R9 2.83924 -0.00006 0.00144 -0.00064 0.00096 2.84019 R10 2.63702 0.00018 0.00028 0.00044 0.00075 2.63778 R11 2.05877 0.00003 -0.00019 0.00006 -0.00014 2.05863 R12 2.05679 0.00001 0.00000 0.00005 0.00005 2.05684 R13 3.16119 0.00176 -0.00135 0.00264 0.00128 3.16247 R14 2.70723 0.00032 -0.00173 0.00102 -0.00068 2.70655 R15 2.76857 0.00022 -0.00042 0.00000 -0.00041 2.76816 R16 3.48357 -0.00057 0.00257 -0.00157 0.00089 3.48446 R17 2.09445 0.00014 0.00005 0.00013 0.00018 2.09464 R18 2.09178 0.00017 -0.00040 0.00005 -0.00035 2.09143 R19 2.10193 0.00023 -0.00015 0.00045 0.00030 2.10222 R20 2.09013 0.00002 -0.00026 -0.00032 -0.00057 2.08955 A1 2.09807 -0.00005 0.00045 -0.00007 0.00038 2.09845 A2 2.09295 -0.00002 0.00005 -0.00033 -0.00028 2.09267 A3 2.09216 0.00006 -0.00050 0.00040 -0.00010 2.09206 A4 2.10068 0.00003 -0.00096 -0.00017 -0.00122 2.09947 A5 2.08996 -0.00005 0.00069 -0.00025 0.00049 2.09044 A6 2.09251 0.00002 0.00027 0.00042 0.00073 2.09324 A7 2.08077 0.00005 0.00036 0.00039 0.00086 2.08163 A8 2.09128 -0.00006 0.00424 0.00090 0.00550 2.09677 A9 2.11079 0.00001 -0.00462 -0.00131 -0.00639 2.10439 A10 2.09566 -0.00008 0.00086 -0.00027 0.00057 2.09622 A11 2.08365 0.00013 -0.00481 -0.00052 -0.00553 2.07813 A12 2.10324 -0.00005 0.00389 0.00077 0.00486 2.10810 A13 2.09882 0.00007 -0.00114 0.00009 -0.00109 2.09773 A14 2.09256 -0.00001 0.00053 0.00012 0.00067 2.09322 A15 2.09180 -0.00006 0.00061 -0.00021 0.00043 2.09223 A16 2.09221 -0.00002 0.00042 0.00003 0.00048 2.09269 A17 2.09481 0.00005 -0.00050 0.00037 -0.00014 2.09467 A18 2.09615 -0.00003 0.00007 -0.00040 -0.00034 2.09581 A19 2.08472 -0.00033 0.00357 -0.00066 0.00270 2.08742 A20 1.91389 0.00006 0.00223 -0.00053 0.00194 1.91583 A21 1.77840 -0.00009 -0.00367 -0.00030 -0.00465 1.77375 A22 1.80087 0.00000 -0.00101 0.00014 -0.00074 1.80013 A23 1.90106 -0.00004 -0.00253 -0.00033 -0.00279 1.89826 A24 1.97670 0.00016 0.00055 0.00034 0.00100 1.97771 A25 1.96375 0.00000 -0.00058 0.00090 0.00022 1.96396 A26 1.79653 -0.00014 0.00205 -0.00059 0.00145 1.79798 A27 1.91408 0.00010 0.00156 -0.00008 0.00145 1.91553 A28 1.90396 -0.00009 -0.00082 -0.00037 -0.00119 1.90277 A29 1.98767 0.00024 -0.00544 -0.00119 -0.00732 1.98035 A30 1.91835 -0.00011 0.00143 -0.00047 0.00104 1.91939 A31 1.95875 -0.00005 0.00315 0.00057 0.00410 1.96285 A32 1.89423 -0.00007 0.00199 -0.00050 0.00174 1.89598 A33 1.86768 -0.00009 0.00141 0.00187 0.00347 1.87115 A34 1.82922 0.00007 -0.00241 -0.00019 -0.00266 1.82656 D1 0.00480 -0.00002 0.00002 -0.00024 -0.00023 0.00458 D2 3.13761 -0.00001 -0.00026 0.00014 -0.00012 3.13749 D3 -3.13543 -0.00002 -0.00010 -0.00045 -0.00055 -3.13598 D4 -0.00262 -0.00001 -0.00037 -0.00008 -0.00045 -0.00307 D5 0.01025 -0.00001 0.00051 0.00033 0.00083 0.01108 D6 -3.13682 0.00000 0.00044 -0.00006 0.00038 -3.13644 D7 -3.13270 -0.00001 0.00063 0.00054 0.00116 -3.13154 D8 0.00341 -0.00001 0.00055 0.00015 0.00070 0.00412 D9 -0.01646 0.00003 -0.00051 -0.00038 -0.00085 -0.01731 D10 3.09668 -0.00004 -0.00091 -0.00128 -0.00221 3.09447 D11 3.13393 0.00003 -0.00023 -0.00075 -0.00096 3.13297 D12 -0.03612 -0.00005 -0.00064 -0.00165 -0.00231 -0.03843 D13 0.01323 -0.00002 0.00048 0.00089 0.00134 0.01457 D14 -3.09021 -0.00008 0.00281 0.00148 0.00416 -3.08604 D15 -3.09958 0.00006 0.00080 0.00177 0.00250 -3.09708 D16 0.08017 0.00000 0.00313 0.00236 0.00532 0.08549 D17 2.49987 -0.00006 -0.03013 -0.00706 -0.03729 2.46258 D18 -1.65378 -0.00006 -0.03037 -0.00889 -0.03939 -1.69317 D19 0.37449 -0.00008 -0.03044 -0.00908 -0.03954 0.33495 D20 -0.67067 -0.00014 -0.03049 -0.00795 -0.03854 -0.70922 D21 1.45886 -0.00014 -0.03073 -0.00979 -0.04064 1.41822 D22 -2.79606 -0.00016 -0.03081 -0.00998 -0.04079 -2.83685 D23 0.00165 -0.00001 0.00004 -0.00080 -0.00073 0.00092 D24 -3.13879 0.00000 0.00023 0.00000 0.00024 -3.13855 D25 3.10465 0.00005 -0.00245 -0.00142 -0.00384 3.10081 D26 -0.03579 0.00006 -0.00226 -0.00063 -0.00287 -0.03865 D27 0.82665 0.00010 0.01221 0.00185 0.01404 0.84069 D28 2.81428 0.00000 0.01347 0.00111 0.01464 2.82892 D29 -1.29953 0.00000 0.01238 0.00159 0.01402 -1.28552 D30 -2.27662 0.00005 0.01460 0.00247 0.01698 -2.25964 D31 -0.28898 -0.00006 0.01586 0.00172 0.01758 -0.27140 D32 1.88039 -0.00005 0.01477 0.00221 0.01696 1.89735 D33 -0.01346 0.00002 -0.00054 0.00018 -0.00035 -0.01380 D34 3.13362 0.00001 -0.00046 0.00058 0.00011 3.13373 D35 3.12698 0.00002 -0.00073 -0.00061 -0.00132 3.12566 D36 -0.00913 0.00001 -0.00065 -0.00022 -0.00086 -0.00999 D37 -1.39609 0.00001 -0.02423 -0.00539 -0.02956 -1.42565 D38 0.50331 -0.00001 -0.02620 -0.00555 -0.03181 0.47150 D39 -1.11440 0.00008 0.00224 0.00094 0.00342 -1.11099 D40 3.06628 -0.00001 0.00166 0.00102 0.00280 3.06908 D41 1.04164 0.00012 0.00091 0.00178 0.00279 1.04444 D42 0.36761 -0.00001 0.03901 0.00833 0.04710 0.41472 D43 -1.77518 0.00002 0.03941 0.01012 0.04946 -1.72572 D44 2.54264 0.00002 0.04058 0.00966 0.05001 2.59264 D45 2.35257 0.00002 0.03977 0.00770 0.04734 2.39991 D46 0.20977 0.00005 0.04017 0.00949 0.04970 0.25948 D47 -1.75559 0.00005 0.04134 0.00903 0.05025 -1.70535 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.123599 0.001800 NO RMS Displacement 0.023001 0.001200 NO Predicted change in Energy=-1.525889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.272397 0.087886 -0.214909 2 6 0 -4.879241 0.061058 -0.143802 3 6 0 -4.154198 1.255034 0.014406 4 6 0 -4.848321 2.478633 0.079007 5 6 0 -6.246980 2.497845 0.003607 6 6 0 -6.958942 1.305208 -0.134703 7 1 0 -6.828144 -0.841614 -0.332280 8 1 0 -4.353302 -0.889874 -0.203107 9 1 0 -6.780935 3.446208 0.051011 10 1 0 -8.046056 1.321588 -0.185742 11 8 0 -3.034299 3.743210 -0.818303 12 16 0 -1.823870 2.590482 -0.736445 13 8 0 -0.798096 3.016143 0.218736 14 6 0 -4.065516 3.758011 0.175527 15 1 0 -4.657651 4.655889 -0.092466 16 1 0 -3.617940 3.906732 1.176738 17 6 0 -2.677718 1.217252 0.149636 18 1 0 -2.393441 1.256788 1.224423 19 1 0 -2.243724 0.269725 -0.219838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395228 0.000000 3 C 2.429318 1.405808 0.000000 4 C 2.798223 2.428017 1.408252 0.000000 5 C 2.419978 2.798280 2.434015 1.400822 0.000000 6 C 1.399875 2.423458 2.809153 2.424319 1.395852 7 H 1.089312 2.156053 3.415569 3.887531 3.406252 8 H 2.153853 1.088302 2.165083 3.416353 3.886565 9 H 3.407001 3.887626 3.420867 2.161477 1.089380 10 H 2.160726 3.408726 3.897569 3.410917 2.157801 11 O 4.920443 4.173368 2.852823 2.386419 3.542286 12 S 5.130729 4.010548 2.788839 3.134449 4.485550 13 O 6.223400 5.051703 3.795613 4.088124 5.477705 14 C 4.300300 3.798892 2.509725 1.502966 2.525146 15 H 4.846551 4.600458 3.439579 2.192306 2.681856 16 H 4.854525 4.257219 2.944502 2.181357 3.205160 17 C 3.785509 2.503916 1.483142 2.511491 3.794848 18 H 4.299339 3.079125 2.136448 2.971753 4.228520 19 H 4.032778 2.644858 2.162318 3.428193 4.586993 6 7 8 9 10 6 C 0.000000 7 H 2.159859 0.000000 8 H 3.407701 2.478681 0.000000 9 H 2.156400 4.305178 4.975901 0.000000 10 H 1.088434 2.486810 4.304335 2.484069 0.000000 11 O 4.670545 5.970769 4.856305 3.857615 5.601972 12 S 5.327568 6.081561 4.335360 5.091644 6.374085 13 O 6.403768 7.179651 5.298529 6.000620 7.454397 14 C 3.805837 5.389483 4.672154 2.736096 4.680958 15 H 4.065070 5.915327 5.555210 2.447907 4.754740 16 H 4.432844 5.927000 5.045013 3.388787 5.305425 17 C 4.291558 4.658026 2.715141 4.670584 5.379816 18 H 4.763756 5.147155 3.238372 5.041880 5.826219 19 H 4.828329 4.718541 2.407336 5.545240 5.897002 11 12 13 14 15 11 O 0.000000 12 S 1.673505 0.000000 13 O 2.569957 1.464845 0.000000 14 C 1.432246 2.686967 3.350861 0.000000 15 H 1.998774 3.565239 4.204971 1.108435 0.000000 16 H 2.085082 2.934531 3.108446 1.106737 1.803639 17 C 2.728464 1.843896 2.602645 2.895187 3.975295 18 H 3.281116 2.438883 2.579120 3.186242 4.291239 19 H 3.612239 2.414347 3.134486 3.955172 5.008164 16 17 18 19 16 H 0.000000 17 C 3.028574 0.000000 18 H 2.919567 1.112449 0.000000 19 H 4.131188 1.105744 1.755733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997273 -0.931214 0.163417 2 6 0 1.724650 -1.489785 0.040569 3 6 0 0.605106 -0.664895 -0.165522 4 6 0 0.780190 0.731149 -0.225358 5 6 0 2.060629 1.284800 -0.097882 6 6 0 3.168410 0.456102 0.087815 7 1 0 3.861044 -1.576724 0.317744 8 1 0 1.600670 -2.569545 0.096670 9 1 0 2.192498 2.365279 -0.141746 10 1 0 4.163395 0.887753 0.179312 11 8 0 -1.415085 1.205938 0.581077 12 16 0 -2.087765 -0.322672 0.473972 13 8 0 -3.157919 -0.324072 -0.526298 14 6 0 -0.427896 1.612907 -0.373470 15 1 0 -0.236047 2.669585 -0.099145 16 1 0 -0.856516 1.577098 -1.393210 17 6 0 -0.737579 -1.265613 -0.355373 18 1 0 -0.970658 -1.339852 -1.440595 19 1 0 -0.790821 -2.306470 0.014021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4288474 0.6885908 0.5676274 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 341.1648941859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000452 -0.000477 0.000779 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) = -0.789509323370E-01 A.U. after 15 cycles NFock= 14 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 -0.000240926 0.000091872 -0.000022639 2 6 0.000185273 0.000114958 0.000048343 3 6 -0.000250592 -0.000368687 -0.000081918 4 6 0.000344518 0.000490651 0.000013536 5 6 0.000072011 -0.000003996 0.000045803 6 6 -0.000009384 -0.000200010 -0.000008677 7 1 0.000037211 -0.000003356 0.000018544 8 1 -0.000012044 -0.000038413 -0.000002590 9 1 -0.000047246 0.000019504 0.000000844 10 1 0.000007493 0.000037724 -0.000006682 11 8 -0.000808943 0.001760400 -0.000690234 12 16 0.000768266 -0.001879494 0.000535175 13 8 0.000137421 0.000090143 0.000049348 14 6 -0.000847283 -0.000559997 0.000485265 15 1 0.000112795 0.000068873 -0.000159612 16 1 0.000040727 0.000119115 0.000159863 17 6 0.000530822 0.000090772 -0.000402750 18 1 0.000031526 0.000196890 0.000100904 19 1 -0.000051646 -0.000026951 -0.000082524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879494 RMS 0.000444636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841058 RMS 0.000224494 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -1.17D-05 DEPred=-1.53D-05 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 3.7920D+00 4.9742D-01 Trust test= 7.66D-01 RLast= 1.66D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00545 0.01179 0.01886 0.01969 Eigenvalues --- 0.02024 0.02127 0.02143 0.02155 0.02196 Eigenvalues --- 0.02304 0.04481 0.05120 0.06873 0.07118 Eigenvalues --- 0.07658 0.10215 0.10922 0.11057 0.12222 Eigenvalues --- 0.13027 0.15909 0.16000 0.16010 0.16029 Eigenvalues --- 0.19842 0.21506 0.22007 0.22686 0.23771 Eigenvalues --- 0.24486 0.30051 0.33661 0.33684 0.33705 Eigenvalues --- 0.33798 0.35843 0.37050 0.37549 0.38038 Eigenvalues --- 0.39263 0.40214 0.40701 0.42054 0.43757 Eigenvalues --- 0.45514 0.48480 0.52959 0.56920 0.77215 Eigenvalues --- 0.90371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.32632346D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15182 -0.24027 -0.06228 -0.11130 0.26203 Iteration 1 RMS(Cart)= 0.01725031 RMS(Int)= 0.00042146 Iteration 2 RMS(Cart)= 0.00021711 RMS(Int)= 0.00038662 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63660 0.00013 -0.00007 0.00013 0.00000 2.63659 R2 2.64538 -0.00013 -0.00013 -0.00024 -0.00053 2.64485 R3 2.05850 -0.00002 -0.00002 -0.00006 -0.00008 2.05842 R4 2.65659 -0.00008 0.00038 -0.00022 0.00026 2.65685 R5 2.05659 0.00003 0.00005 0.00004 0.00009 2.05668 R6 2.66121 0.00037 -0.00025 0.00029 0.00017 2.66138 R7 2.80273 0.00026 0.00093 0.00013 0.00127 2.80400 R8 2.64717 0.00004 0.00033 0.00007 0.00046 2.64763 R9 2.84019 -0.00023 -0.00035 -0.00014 -0.00074 2.83946 R10 2.63778 0.00009 -0.00010 0.00007 -0.00012 2.63766 R11 2.05863 0.00004 0.00007 0.00006 0.00013 2.05875 R12 2.05684 -0.00001 -0.00001 -0.00003 -0.00004 2.05680 R13 3.16247 0.00184 0.00240 0.00104 0.00340 3.16586 R14 2.70655 0.00056 0.00022 0.00022 0.00014 2.70670 R15 2.76816 0.00015 0.00055 -0.00004 0.00051 2.76867 R16 3.48446 -0.00053 -0.00249 -0.00079 -0.00295 3.48151 R17 2.09464 0.00003 0.00015 0.00025 0.00040 2.09504 R18 2.09143 0.00018 0.00041 0.00013 0.00054 2.09197 R19 2.10222 0.00011 0.00061 0.00023 0.00084 2.10307 R20 2.08955 0.00003 0.00032 -0.00006 0.00027 2.08982 A1 2.09845 0.00000 -0.00029 -0.00005 -0.00037 2.09808 A2 2.09267 -0.00004 0.00000 -0.00008 -0.00006 2.09261 A3 2.09206 0.00003 0.00029 0.00012 0.00043 2.09250 A4 2.09947 0.00004 0.00064 0.00000 0.00086 2.10032 A5 2.09044 -0.00005 -0.00054 -0.00004 -0.00069 2.08975 A6 2.09324 0.00001 -0.00010 0.00004 -0.00017 2.09308 A7 2.08163 0.00001 -0.00036 0.00020 -0.00040 2.08123 A8 2.09677 -0.00002 -0.00357 0.00036 -0.00409 2.09268 A9 2.10439 0.00001 0.00391 -0.00055 0.00447 2.10887 A10 2.09622 -0.00015 -0.00035 -0.00036 -0.00076 2.09546 A11 2.07813 0.00027 0.00276 0.00085 0.00433 2.08246 A12 2.10810 -0.00013 -0.00236 -0.00048 -0.00349 2.10460 A13 2.09773 0.00008 0.00066 0.00016 0.00098 2.09871 A14 2.09322 -0.00001 -0.00026 0.00007 -0.00027 2.09296 A15 2.09223 -0.00007 -0.00040 -0.00023 -0.00071 2.09152 A16 2.09269 0.00002 -0.00029 0.00004 -0.00031 2.09238 A17 2.09467 0.00003 0.00031 0.00009 0.00043 2.09509 A18 2.09581 -0.00005 -0.00001 -0.00013 -0.00011 2.09570 A19 2.08742 -0.00048 -0.00364 0.00049 -0.00219 2.08523 A20 1.91583 0.00002 -0.00149 -0.00041 -0.00235 1.91348 A21 1.77375 0.00017 -0.00026 0.00102 0.00294 1.77669 A22 1.80013 0.00006 0.00128 0.00042 0.00136 1.80149 A23 1.89826 -0.00004 0.00173 0.00099 0.00309 1.90136 A24 1.97771 0.00019 -0.00019 -0.00024 -0.00072 1.97698 A25 1.96396 -0.00001 0.00025 0.00003 0.00039 1.96435 A26 1.79798 -0.00019 -0.00074 -0.00095 -0.00185 1.79613 A27 1.91553 0.00007 -0.00045 0.00002 -0.00052 1.91501 A28 1.90277 -0.00003 -0.00067 0.00009 -0.00056 1.90221 A29 1.98035 0.00008 0.00547 -0.00077 0.00641 1.98676 A30 1.91939 -0.00005 -0.00210 -0.00033 -0.00284 1.91656 A31 1.96285 0.00000 -0.00290 0.00056 -0.00291 1.95995 A32 1.89598 -0.00012 -0.00145 -0.00047 -0.00227 1.89371 A33 1.87115 -0.00001 -0.00029 0.00077 -0.00027 1.87088 A34 1.82656 0.00010 0.00100 0.00031 0.00151 1.82807 D1 0.00458 -0.00001 -0.00019 -0.00001 -0.00022 0.00436 D2 3.13749 -0.00001 -0.00018 -0.00018 -0.00036 3.13713 D3 -3.13598 0.00000 -0.00010 0.00023 0.00010 -3.13588 D4 -0.00307 0.00000 -0.00010 0.00005 -0.00004 -0.00311 D5 0.01108 -0.00001 0.00004 0.00033 0.00035 0.01143 D6 -3.13644 0.00000 0.00005 0.00037 0.00043 -3.13601 D7 -3.13154 -0.00002 -0.00005 0.00010 0.00003 -3.13152 D8 0.00412 -0.00001 -0.00003 0.00014 0.00011 0.00423 D9 -0.01731 0.00002 -0.00002 -0.00052 -0.00048 -0.01779 D10 3.09447 -0.00002 -0.00074 -0.00039 -0.00114 3.09333 D11 3.13297 0.00002 -0.00002 -0.00035 -0.00033 3.13264 D12 -0.03843 -0.00002 -0.00075 -0.00022 -0.00100 -0.03943 D13 0.01457 -0.00001 0.00036 0.00073 0.00104 0.01560 D14 -3.08604 -0.00005 -0.00137 0.00049 -0.00095 -3.08699 D15 -3.09708 0.00003 0.00122 0.00058 0.00186 -3.09523 D16 0.08549 -0.00001 -0.00051 0.00034 -0.00013 0.08537 D17 2.46258 0.00004 0.02956 -0.00226 0.02703 2.48961 D18 -1.69317 -0.00009 0.02996 -0.00364 0.02647 -1.66670 D19 0.33495 0.00000 0.02815 -0.00313 0.02478 0.35973 D20 -0.70922 0.00000 0.02874 -0.00211 0.02627 -0.68294 D21 1.41822 -0.00013 0.02914 -0.00350 0.02571 1.44393 D22 -2.83685 -0.00004 0.02733 -0.00298 0.02402 -2.81283 D23 0.00092 0.00000 -0.00051 -0.00041 -0.00092 0.00000 D24 -3.13855 -0.00001 -0.00037 -0.00065 -0.00103 -3.13958 D25 3.10081 0.00004 0.00130 -0.00014 0.00128 3.10209 D26 -0.03865 0.00003 0.00145 -0.00037 0.00116 -0.03749 D27 0.84069 0.00009 -0.01300 -0.00090 -0.01374 0.82695 D28 2.82892 -0.00007 -0.01294 -0.00158 -0.01449 2.81444 D29 -1.28552 0.00004 -0.01382 -0.00163 -0.01551 -1.30102 D30 -2.25964 0.00005 -0.01476 -0.00114 -0.01580 -2.27543 D31 -0.27140 -0.00010 -0.01471 -0.00183 -0.01655 -0.28795 D32 1.89735 0.00000 -0.01558 -0.00188 -0.01757 1.87978 D33 -0.01380 0.00001 0.00031 -0.00012 0.00022 -0.01359 D34 3.13373 0.00000 0.00030 -0.00016 0.00013 3.13386 D35 3.12566 0.00002 0.00016 0.00012 0.00033 3.12599 D36 -0.00999 0.00001 0.00015 0.00007 0.00024 -0.00975 D37 -1.42565 -0.00015 0.02857 -0.00672 0.02165 -1.40400 D38 0.47150 -0.00001 0.02936 -0.00593 0.02368 0.49518 D39 -1.11099 0.00019 -0.00576 0.00504 -0.00121 -1.11219 D40 3.06908 0.00009 -0.00594 0.00536 -0.00083 3.06824 D41 1.04444 0.00019 -0.00461 0.00574 0.00098 1.04541 D42 0.41472 -0.00016 -0.03942 0.00448 -0.03482 0.37989 D43 -1.72572 -0.00006 -0.03937 0.00576 -0.03386 -1.75958 D44 2.59264 -0.00012 -0.03972 0.00525 -0.03440 2.55824 D45 2.39991 -0.00006 -0.04069 0.00453 -0.03589 2.36402 D46 0.25948 0.00004 -0.04064 0.00582 -0.03493 0.22455 D47 -1.70535 -0.00002 -0.04098 0.00530 -0.03547 -1.74082 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.096124 0.001800 NO RMS Displacement 0.017249 0.001200 NO Predicted change in Energy=-3.747757D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.272680 0.088144 -0.207166 2 6 0 -4.879171 0.061514 -0.143298 3 6 0 -4.152249 1.255373 0.008248 4 6 0 -4.845513 2.479549 0.073023 5 6 0 -6.244830 2.498079 0.005554 6 6 0 -6.958258 1.305626 -0.125991 7 1 0 -6.828929 -0.841651 -0.319294 8 1 0 -4.354159 -0.889957 -0.203012 9 1 0 -6.778648 3.446543 0.053995 10 1 0 -8.045609 1.322686 -0.170884 11 8 0 -3.026933 3.744754 -0.820500 12 16 0 -1.810930 2.597238 -0.714751 13 8 0 -0.813929 3.025723 0.269602 14 6 0 -4.067420 3.761769 0.163696 15 1 0 -4.660546 4.654952 -0.118300 16 1 0 -3.629447 3.922474 1.167617 17 6 0 -2.674694 1.210506 0.136764 18 1 0 -2.389068 1.223844 1.212299 19 1 0 -2.247760 0.269037 -0.256106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395226 0.000000 3 C 2.430031 1.405944 0.000000 4 C 2.798952 2.427925 1.408339 0.000000 5 C 2.419465 2.797146 2.433767 1.401065 0.000000 6 C 1.399596 2.422956 2.809667 2.425159 1.395790 7 H 1.089268 2.155978 3.416051 3.888216 3.405950 8 H 2.153468 1.088348 2.165142 3.416314 3.885477 9 H 3.406325 3.886561 3.420716 2.161586 1.089446 10 H 2.160715 3.408467 3.898060 3.411515 2.157657 11 O 4.927662 4.177995 2.854852 2.388799 3.548440 12 S 5.143968 4.021263 2.793762 3.137377 4.493121 13 O 6.217285 5.048090 3.787720 4.073158 5.462857 14 C 4.300724 3.800667 2.512645 1.502577 2.522505 15 H 4.843822 4.598705 3.439698 2.191619 2.679066 16 H 4.855800 4.264659 2.954808 2.181510 3.196799 17 C 3.784638 2.501666 1.483812 2.515350 3.797490 18 H 4.288023 3.064191 2.135308 2.984772 4.236367 19 H 4.029280 2.641991 2.160977 3.426808 4.584066 6 7 8 9 10 6 C 0.000000 7 H 2.159836 0.000000 8 H 3.407030 2.477971 0.000000 9 H 2.155964 4.304705 4.974881 0.000000 10 H 1.088411 2.487307 4.303909 2.483249 0.000000 11 O 4.678355 5.978419 4.860388 3.863812 5.610305 12 S 5.339465 6.096119 4.346311 5.098090 6.386822 13 O 6.392808 7.175207 5.299919 5.983431 7.442550 14 C 3.804405 5.389869 4.674960 2.731696 4.678360 15 H 4.061715 5.912270 5.554014 2.444646 4.750306 16 H 4.427449 5.928278 5.056019 3.374039 5.296506 17 C 4.292669 4.655857 2.710719 4.674308 5.380888 18 H 4.761849 5.130732 3.214474 5.054748 5.824038 19 H 4.824960 4.714312 2.404788 5.542712 5.893428 11 12 13 14 15 11 O 0.000000 12 S 1.675303 0.000000 13 O 2.569575 1.465115 0.000000 14 C 1.432322 2.686922 3.337392 0.000000 15 H 1.997558 3.565144 4.195392 1.108646 0.000000 16 H 2.084998 2.933695 3.088322 1.107025 1.803683 17 C 2.731820 1.842334 2.602903 2.906777 3.984077 18 H 3.300626 2.435975 2.572257 3.218307 4.324651 19 H 3.606420 2.412819 3.151437 3.960628 5.007672 16 17 18 19 16 H 0.000000 17 C 3.054338 0.000000 18 H 2.970377 1.112895 0.000000 19 H 4.157361 1.105886 1.757224 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 3.002132 -0.926810 0.154351 2 6 0 1.729303 -1.487621 0.044562 3 6 0 0.605807 -0.665833 -0.153175 4 6 0 0.777463 0.730528 -0.217416 5 6 0 2.058625 1.286112 -0.103684 6 6 0 3.169891 0.460347 0.073591 7 1 0 3.868229 -1.570660 0.302128 8 1 0 1.608276 -2.567568 0.104314 9 1 0 2.188504 2.366717 -0.151821 10 1 0 4.164691 0.894493 0.154389 11 8 0 -1.420064 1.202742 0.591442 12 16 0 -2.096926 -0.324631 0.466437 13 8 0 -3.143964 -0.316742 -0.558361 14 6 0 -0.429490 1.614458 -0.357663 15 1 0 -0.236181 2.668246 -0.072605 16 1 0 -0.857219 1.590093 -1.378426 17 6 0 -0.735096 -1.276078 -0.330031 18 1 0 -0.962958 -1.378182 -1.414553 19 1 0 -0.782113 -2.307656 0.065719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266303 0.6881308 0.5670886 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 341.1198076594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000383 -0.000490 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) = -0.789550056236E-01 A.U. after 15 cycles NFock= 14 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 -0.000100840 -0.000045586 -0.000010204 2 6 0.000107909 0.000061559 0.000036590 3 6 -0.000110549 -0.000082094 -0.000208931 4 6 0.000318854 0.000124090 -0.000026792 5 6 0.000051665 0.000022006 0.000024060 6 6 -0.000075435 -0.000041396 0.000001938 7 1 0.000017909 -0.000013793 0.000010073 8 1 -0.000000611 -0.000031922 -0.000002659 9 1 -0.000026913 0.000022900 -0.000006839 10 1 -0.000008592 0.000022524 -0.000010325 11 8 -0.000511674 0.000965480 -0.000436416 12 16 0.000392954 -0.001090368 0.000149277 13 8 0.000052966 -0.000012036 0.000042407 14 6 -0.000369679 -0.000341481 0.000392908 15 1 0.000054765 0.000055235 -0.000081882 16 1 0.000017520 0.000015427 0.000082557 17 6 0.000137640 0.000260784 0.000033153 18 1 0.000014854 0.000099997 0.000083050 19 1 0.000037257 0.000008673 -0.000071963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090368 RMS 0.000248456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971890 RMS 0.000123772 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -4.07D-06 DEPred=-3.75D-08 R= 1.09D+02 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 3.7920D+00 3.5493D-01 Trust test= 1.09D+02 RLast= 1.18D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00578 0.01357 0.01886 0.01971 Eigenvalues --- 0.02023 0.02127 0.02147 0.02156 0.02198 Eigenvalues --- 0.02305 0.04301 0.05263 0.07023 0.07396 Eigenvalues --- 0.07621 0.09969 0.10854 0.10938 0.12248 Eigenvalues --- 0.12907 0.15757 0.16000 0.16007 0.16030 Eigenvalues --- 0.18999 0.21943 0.22094 0.22618 0.23128 Eigenvalues --- 0.24509 0.26041 0.33661 0.33665 0.33684 Eigenvalues --- 0.33784 0.35373 0.36367 0.37560 0.37938 Eigenvalues --- 0.38322 0.39663 0.40297 0.40724 0.42263 Eigenvalues --- 0.44129 0.48474 0.49954 0.54966 0.57764 Eigenvalues --- 0.88992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.49181702D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16103 0.22843 -1.77390 0.34578 0.03866 Iteration 1 RMS(Cart)= 0.01462835 RMS(Int)= 0.00013474 Iteration 2 RMS(Cart)= 0.00016590 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63659 0.00009 0.00087 -0.00009 0.00077 2.63737 R2 2.64485 0.00003 -0.00031 -0.00007 -0.00037 2.64448 R3 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R4 2.65685 -0.00001 -0.00101 -0.00006 -0.00108 2.65577 R5 2.05668 0.00003 0.00006 -0.00004 0.00002 2.05670 R6 2.66138 0.00001 0.00068 -0.00004 0.00063 2.66201 R7 2.80400 0.00004 -0.00047 0.00012 -0.00037 2.80363 R8 2.64763 0.00005 -0.00075 0.00020 -0.00055 2.64708 R9 2.83946 -0.00016 -0.00062 -0.00007 -0.00067 2.83879 R10 2.63766 0.00008 0.00082 -0.00012 0.00070 2.63836 R11 2.05875 0.00003 0.00009 0.00001 0.00010 2.05886 R12 2.05680 0.00001 0.00003 -0.00001 0.00002 2.05682 R13 3.16586 0.00097 0.00423 0.00064 0.00488 3.17074 R14 2.70670 0.00029 0.00198 -0.00055 0.00145 2.70814 R15 2.76867 0.00006 -0.00011 -0.00001 -0.00012 2.76855 R16 3.48151 -0.00037 -0.00173 -0.00005 -0.00180 3.47970 R17 2.09504 0.00004 0.00018 0.00001 0.00018 2.09522 R18 2.09197 0.00008 -0.00013 0.00008 -0.00005 2.09192 R19 2.10307 0.00009 0.00064 -0.00002 0.00062 2.10369 R20 2.08982 0.00003 -0.00057 0.00020 -0.00037 2.08946 A1 2.09808 -0.00003 0.00000 0.00008 0.00008 2.09815 A2 2.09261 -0.00001 -0.00059 0.00008 -0.00051 2.09210 A3 2.09250 0.00004 0.00059 -0.00016 0.00043 2.09293 A4 2.10032 0.00002 -0.00066 0.00000 -0.00067 2.09965 A5 2.08975 -0.00003 -0.00020 0.00014 -0.00006 2.08969 A6 2.09308 0.00001 0.00087 -0.00015 0.00073 2.09380 A7 2.08123 0.00004 0.00099 -0.00005 0.00096 2.08219 A8 2.09268 -0.00001 0.00346 0.00033 0.00384 2.09652 A9 2.10887 -0.00003 -0.00449 -0.00029 -0.00483 2.10404 A10 2.09546 -0.00005 -0.00045 0.00005 -0.00040 2.09506 A11 2.08246 0.00014 -0.00215 0.00022 -0.00195 2.08050 A12 2.10460 -0.00009 0.00255 -0.00026 0.00232 2.10692 A13 2.09871 0.00005 -0.00013 -0.00009 -0.00022 2.09848 A14 2.09296 -0.00001 0.00044 0.00005 0.00050 2.09345 A15 2.09152 -0.00004 -0.00031 0.00004 -0.00027 2.09125 A16 2.09238 -0.00002 0.00024 0.00001 0.00025 2.09263 A17 2.09509 0.00003 0.00048 -0.00012 0.00035 2.09545 A18 2.09570 -0.00001 -0.00073 0.00012 -0.00061 2.09509 A19 2.08523 -0.00032 -0.00095 0.00038 -0.00063 2.08459 A20 1.91348 0.00001 0.00017 -0.00062 -0.00044 1.91304 A21 1.77669 0.00006 -0.00118 0.00033 -0.00095 1.77574 A22 1.80149 -0.00006 -0.00034 -0.00035 -0.00068 1.80081 A23 1.90136 -0.00003 -0.00164 0.00058 -0.00105 1.90031 A24 1.97698 0.00010 0.00122 -0.00038 0.00084 1.97782 A25 1.96435 -0.00003 0.00149 -0.00020 0.00129 1.96565 A26 1.79613 -0.00014 -0.00087 -0.00067 -0.00153 1.79461 A27 1.91501 0.00009 -0.00001 0.00026 0.00023 1.91525 A28 1.90221 0.00000 -0.00045 0.00039 -0.00005 1.90216 A29 1.98676 0.00007 -0.00444 -0.00046 -0.00500 1.98177 A30 1.91656 0.00000 0.00034 0.00033 0.00069 1.91725 A31 1.95995 0.00000 0.00198 0.00035 0.00238 1.96233 A32 1.89371 -0.00002 -0.00027 0.00051 0.00026 1.89396 A33 1.87088 -0.00011 0.00309 -0.00089 0.00225 1.87313 A34 1.82807 0.00006 -0.00042 0.00020 -0.00022 1.82785 D1 0.00436 -0.00001 -0.00025 0.00030 0.00006 0.00441 D2 3.13713 -0.00001 0.00021 -0.00041 -0.00021 3.13693 D3 -3.13588 0.00000 -0.00040 0.00073 0.00034 -3.13554 D4 -0.00311 0.00000 0.00006 0.00001 0.00007 -0.00303 D5 0.01143 -0.00001 0.00023 -0.00001 0.00022 0.01165 D6 -3.13601 0.00000 -0.00046 0.00068 0.00022 -3.13579 D7 -3.13152 -0.00002 0.00038 -0.00044 -0.00006 -3.13158 D8 0.00423 -0.00001 -0.00031 0.00025 -0.00006 0.00417 D9 -0.01779 0.00002 -0.00021 -0.00018 -0.00039 -0.01818 D10 3.09333 -0.00004 -0.00135 -0.00040 -0.00175 3.09158 D11 3.13264 0.00002 -0.00066 0.00054 -0.00012 3.13251 D12 -0.03943 -0.00004 -0.00180 0.00031 -0.00148 -0.04091 D13 0.01560 -0.00001 0.00069 -0.00024 0.00044 0.01605 D14 -3.08699 -0.00005 0.00200 -0.00056 0.00144 -3.08555 D15 -3.09523 0.00005 0.00170 -0.00002 0.00165 -3.09357 D16 0.08537 0.00001 0.00302 -0.00034 0.00265 0.08802 D17 2.48961 -0.00006 -0.02256 -0.00098 -0.02354 2.46607 D18 -1.66670 -0.00004 -0.02578 -0.00039 -0.02618 -1.69287 D19 0.35973 0.00003 -0.02487 0.00028 -0.02458 0.33515 D20 -0.68294 -0.00012 -0.02363 -0.00121 -0.02482 -0.70776 D21 1.44393 -0.00010 -0.02684 -0.00062 -0.02745 1.41648 D22 -2.81283 -0.00003 -0.02593 0.00006 -0.02585 -2.83868 D23 0.00000 -0.00001 -0.00070 0.00053 -0.00016 -0.00016 D24 -3.13958 -0.00001 0.00071 -0.00095 -0.00023 -3.13981 D25 3.10209 0.00004 -0.00214 0.00087 -0.00127 3.10081 D26 -0.03749 0.00004 -0.00073 -0.00061 -0.00134 -0.03883 D27 0.82695 0.00014 0.00958 0.00027 0.00982 0.83677 D28 2.81444 0.00000 0.00818 -0.00041 0.00776 2.82220 D29 -1.30102 0.00006 0.00975 -0.00034 0.00940 -1.29162 D30 -2.27543 0.00010 0.01097 -0.00006 0.01089 -2.26455 D31 -0.28795 -0.00004 0.00957 -0.00074 0.00883 -0.27911 D32 1.87978 0.00002 0.01114 -0.00067 0.01047 1.89025 D33 -0.01359 0.00002 0.00024 -0.00040 -0.00016 -0.01375 D34 3.13386 0.00001 0.00093 -0.00110 -0.00017 3.13369 D35 3.12599 0.00002 -0.00117 0.00107 -0.00009 3.12590 D36 -0.00975 0.00001 -0.00048 0.00038 -0.00010 -0.00985 D37 -1.40400 -0.00001 -0.01916 -0.00315 -0.02230 -1.42630 D38 0.49518 -0.00005 -0.02002 -0.00360 -0.02363 0.47155 D39 -1.11219 0.00007 0.00291 0.00245 0.00537 -1.10682 D40 3.06824 0.00004 0.00273 0.00298 0.00571 3.07395 D41 1.04541 0.00007 0.00370 0.00276 0.00644 1.05186 D42 0.37989 0.00003 0.02869 0.00294 0.03165 0.41154 D43 -1.75958 -0.00001 0.03149 0.00245 0.03396 -1.72562 D44 2.55824 -0.00001 0.03058 0.00242 0.03299 2.59123 D45 2.36402 0.00004 0.02835 0.00227 0.03062 2.39464 D46 0.22455 0.00001 0.03115 0.00178 0.03293 0.25747 D47 -1.74082 0.00001 0.03024 0.00174 0.03196 -1.70886 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.078802 0.001800 NO RMS Displacement 0.014657 0.001200 NO Predicted change in Energy=-8.071395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.272647 0.087825 -0.214714 2 6 0 -4.878943 0.061053 -0.146393 3 6 0 -4.153693 1.254451 0.011372 4 6 0 -4.847022 2.478902 0.077509 5 6 0 -6.245827 2.497416 0.005628 6 6 0 -6.958555 1.304780 -0.131856 7 1 0 -6.828000 -0.841924 -0.331382 8 1 0 -4.353741 -0.890254 -0.207287 9 1 0 -6.780455 3.445426 0.055257 10 1 0 -8.045772 1.322213 -0.179985 11 8 0 -3.032109 3.746366 -0.818740 12 16 0 -1.820902 2.588433 -0.732365 13 8 0 -0.800117 3.015359 0.227902 14 6 0 -4.066558 3.758918 0.172973 15 1 0 -4.658738 4.655503 -0.100470 16 1 0 -3.621927 3.912832 1.174999 17 6 0 -2.676824 1.215740 0.147286 18 1 0 -2.395091 1.255520 1.223535 19 1 0 -2.243848 0.267644 -0.221770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395635 0.000000 3 C 2.429424 1.405374 0.000000 4 C 2.799116 2.428404 1.408673 0.000000 5 C 2.419793 2.797740 2.433520 1.400773 0.000000 6 C 1.399398 2.423192 2.808968 2.425071 1.396160 7 H 1.089248 2.156017 3.415287 3.888360 3.406419 8 H 2.153810 1.088361 2.165084 3.416964 3.886081 9 H 3.406499 3.887209 3.420845 2.161672 1.089502 10 H 2.160762 3.408880 3.897370 3.411193 2.157628 11 O 4.924516 4.176647 2.855990 2.388229 3.545059 12 S 5.132157 4.010315 2.788291 3.134532 4.486967 13 O 6.222134 5.050231 3.793962 4.085075 5.474799 14 C 4.300471 3.799496 2.511187 1.502224 2.523609 15 H 4.845765 4.599953 3.440165 2.191967 2.680942 16 H 4.856778 4.261733 2.950219 2.182085 3.202449 17 C 3.785919 2.503772 1.483615 2.512012 3.794805 18 H 4.297384 3.077820 2.135888 2.970185 4.225372 19 H 4.032816 2.644255 2.162325 3.428665 4.586875 6 7 8 9 10 6 C 0.000000 7 H 2.159906 0.000000 8 H 3.407187 2.477840 0.000000 9 H 2.156176 4.305011 4.975539 0.000000 10 H 1.088421 2.487846 4.304283 2.482821 0.000000 11 O 4.674413 5.974840 4.859921 3.860639 5.605475 12 S 5.329527 6.082693 4.335002 5.094305 6.376319 13 O 6.401708 7.178216 5.298249 5.998267 7.452022 14 C 3.805175 5.389589 4.673528 2.734478 4.679343 15 H 4.064171 5.914450 5.555164 2.447493 4.752804 16 H 4.432030 5.929231 5.051326 3.383576 5.302612 17 C 4.291744 4.657828 2.715323 4.671162 5.379967 18 H 4.760747 5.144678 3.238504 5.039045 5.822758 19 H 4.828271 4.717796 2.406779 5.545795 5.897133 11 12 13 14 15 11 O 0.000000 12 S 1.677882 0.000000 13 O 2.571306 1.465053 0.000000 14 C 1.433087 2.689357 3.350453 0.000000 15 H 1.997089 3.567265 4.205574 1.108744 0.000000 16 H 2.085807 2.938666 3.108868 1.106997 1.803706 17 C 2.731942 1.841379 2.601376 2.898237 3.977604 18 H 3.283442 2.435548 2.575317 3.188178 4.293829 19 H 3.616522 2.413639 3.136319 3.958167 5.009961 16 17 18 19 16 H 0.000000 17 C 3.037058 0.000000 18 H 2.927249 1.113224 0.000000 19 H 4.139741 1.105692 1.757179 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998081 -0.930910 0.162093 2 6 0 1.724700 -1.489515 0.042687 3 6 0 0.605094 -0.665108 -0.162038 4 6 0 0.779242 0.731419 -0.223218 5 6 0 2.060346 1.284354 -0.099925 6 6 0 3.168928 0.455826 0.084057 7 1 0 3.861666 -1.576900 0.314994 8 1 0 1.601439 -2.569341 0.100221 9 1 0 2.193110 2.364763 -0.145799 10 1 0 4.163812 0.888393 0.172102 11 8 0 -1.417366 1.208487 0.583600 12 16 0 -2.088765 -0.325162 0.472095 13 8 0 -3.155232 -0.323168 -0.532408 14 6 0 -0.427003 1.614786 -0.369207 15 1 0 -0.234590 2.670214 -0.089273 16 1 0 -0.855516 1.585184 -1.389473 17 6 0 -0.737730 -1.266693 -0.351858 18 1 0 -0.969196 -1.339449 -1.438319 19 1 0 -0.789634 -2.307773 0.016942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4261901 0.6885853 0.5674455 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 341.1224478350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000226 -0.000301 0.000440 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) = -0.789663406973E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.000046308 -0.000045253 -0.000008257 2 6 -0.000036406 -0.000023679 0.000032375 3 6 0.000009609 0.000020657 -0.000006495 4 6 0.000047678 -0.000042502 -0.000022075 5 6 -0.000020143 0.000003566 0.000011309 6 6 -0.000012835 0.000062298 0.000013138 7 1 -0.000010691 -0.000003893 -0.000000634 8 1 0.000011838 0.000001952 -0.000000980 9 1 0.000010765 0.000004486 -0.000013477 10 1 -0.000008077 -0.000008109 -0.000014386 11 8 -0.000264643 0.000359910 0.000032244 12 16 0.000216495 -0.000314780 0.000008170 13 8 0.000032279 0.000056705 -0.000028190 14 6 0.000026816 0.000002321 -0.000074840 15 1 -0.000002343 0.000000604 -0.000001503 16 1 -0.000004265 -0.000039780 0.000002969 17 6 -0.000051447 0.000015545 0.000217998 18 1 -0.000008213 -0.000035565 -0.000057363 19 1 0.000017273 -0.000014484 -0.000090003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359910 RMS 0.000087988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348437 RMS 0.000043166 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 DE= -1.13D-05 DEPred=-8.07D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.7920D+00 3.2900D-01 Trust test= 1.40D+00 RLast= 1.10D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00587 0.01480 0.01890 0.01971 Eigenvalues --- 0.02023 0.02125 0.02153 0.02169 0.02198 Eigenvalues --- 0.02304 0.04164 0.05605 0.06980 0.07309 Eigenvalues --- 0.07611 0.09713 0.10796 0.10997 0.12370 Eigenvalues --- 0.12877 0.15303 0.15999 0.16004 0.16030 Eigenvalues --- 0.16561 0.21611 0.21986 0.22429 0.22727 Eigenvalues --- 0.24494 0.25611 0.33580 0.33662 0.33684 Eigenvalues --- 0.33781 0.34389 0.35678 0.37532 0.37565 Eigenvalues --- 0.38005 0.39624 0.40270 0.40671 0.42232 Eigenvalues --- 0.43783 0.48444 0.48603 0.54587 0.57666 Eigenvalues --- 0.88992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.65235779D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12842 -0.10344 -0.08525 0.04238 0.01788 Iteration 1 RMS(Cart)= 0.00081818 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 -0.00001 0.00006 -0.00003 0.00003 2.63740 R2 2.64448 0.00005 -0.00005 0.00010 0.00005 2.64453 R3 2.05838 0.00001 -0.00001 0.00002 0.00001 2.05839 R4 2.65577 0.00002 -0.00008 0.00003 -0.00004 2.65573 R5 2.05670 0.00000 0.00002 0.00000 0.00002 2.05672 R6 2.66201 0.00000 0.00006 -0.00005 0.00000 2.66201 R7 2.80363 0.00000 0.00004 -0.00002 0.00001 2.80364 R8 2.64708 0.00001 0.00002 -0.00001 0.00001 2.64708 R9 2.83879 0.00002 -0.00020 0.00009 -0.00011 2.83868 R10 2.63836 -0.00001 0.00004 -0.00001 0.00003 2.63839 R11 2.05886 0.00000 0.00003 -0.00002 0.00001 2.05887 R12 2.05682 0.00001 0.00000 0.00002 0.00002 2.05684 R13 3.17074 0.00035 0.00055 0.00046 0.00102 3.17176 R14 2.70814 -0.00007 0.00034 -0.00028 0.00006 2.70821 R15 2.76855 0.00002 0.00002 0.00001 0.00002 2.76857 R16 3.47970 0.00005 -0.00033 0.00003 -0.00030 3.47940 R17 2.09522 0.00000 0.00000 0.00004 0.00004 2.09526 R18 2.09192 0.00000 0.00001 -0.00003 -0.00001 2.09191 R19 2.10369 -0.00006 0.00005 -0.00014 -0.00009 2.10360 R20 2.08946 0.00005 -0.00001 0.00011 0.00010 2.08956 A1 2.09815 0.00000 -0.00003 0.00000 -0.00003 2.09812 A2 2.09210 0.00001 -0.00006 0.00005 -0.00001 2.09210 A3 2.09293 0.00000 0.00008 -0.00004 0.00004 2.09296 A4 2.09965 0.00000 0.00001 -0.00002 -0.00002 2.09963 A5 2.08969 0.00001 -0.00005 0.00007 0.00002 2.08971 A6 2.09380 -0.00001 0.00005 -0.00005 0.00000 2.09380 A7 2.08219 0.00000 0.00007 0.00002 0.00009 2.08228 A8 2.09652 -0.00002 0.00010 0.00001 0.00012 2.09663 A9 2.10404 0.00002 -0.00018 -0.00003 -0.00021 2.10383 A10 2.09506 0.00000 -0.00012 0.00004 -0.00008 2.09498 A11 2.08050 0.00004 0.00020 0.00000 0.00020 2.08070 A12 2.10692 -0.00005 -0.00008 -0.00004 -0.00011 2.10681 A13 2.09848 0.00000 0.00007 -0.00004 0.00003 2.09852 A14 2.09345 -0.00001 0.00001 -0.00004 -0.00003 2.09342 A15 2.09125 0.00001 -0.00008 0.00007 0.00000 2.09124 A16 2.09263 0.00000 0.00000 0.00001 0.00001 2.09264 A17 2.09545 -0.00001 0.00007 -0.00007 0.00000 2.09545 A18 2.09509 0.00001 -0.00007 0.00006 -0.00001 2.09508 A19 2.08459 -0.00006 -0.00037 0.00006 -0.00031 2.08428 A20 1.91304 -0.00002 -0.00021 -0.00016 -0.00037 1.91267 A21 1.77574 -0.00001 0.00030 0.00007 0.00037 1.77611 A22 1.80081 0.00008 -0.00005 0.00053 0.00049 1.80130 A23 1.90031 0.00001 0.00005 0.00014 0.00019 1.90049 A24 1.97782 0.00002 0.00006 -0.00002 0.00004 1.97785 A25 1.96565 -0.00005 0.00019 -0.00021 -0.00002 1.96563 A26 1.79461 -0.00003 -0.00035 0.00009 -0.00027 1.79434 A27 1.91525 0.00004 -0.00013 0.00000 -0.00013 1.91512 A28 1.90216 0.00002 0.00013 0.00004 0.00017 1.90232 A29 1.98177 -0.00001 -0.00014 -0.00012 -0.00026 1.98150 A30 1.91725 0.00001 0.00006 0.00013 0.00019 1.91744 A31 1.96233 0.00000 -0.00001 -0.00010 -0.00011 1.96221 A32 1.89396 0.00002 -0.00012 0.00044 0.00032 1.89428 A33 1.87313 -0.00003 0.00002 -0.00035 -0.00033 1.87279 A34 1.82785 0.00001 0.00023 0.00003 0.00025 1.82810 D1 0.00441 -0.00001 0.00003 -0.00022 -0.00019 0.00423 D2 3.13693 0.00000 0.00001 0.00021 0.00022 3.13715 D3 -3.13554 0.00000 0.00009 -0.00039 -0.00030 -3.13584 D4 -0.00303 0.00000 0.00007 0.00004 0.00011 -0.00292 D5 0.01165 0.00000 -0.00007 -0.00012 -0.00019 0.01146 D6 -3.13579 -0.00001 -0.00005 -0.00034 -0.00038 -3.13617 D7 -3.13158 0.00000 -0.00013 0.00005 -0.00008 -3.13166 D8 0.00417 -0.00001 -0.00011 -0.00017 -0.00027 0.00389 D9 -0.01818 0.00000 0.00006 0.00037 0.00043 -0.01775 D10 3.09158 0.00000 0.00001 0.00052 0.00053 3.09211 D11 3.13251 0.00000 0.00008 -0.00006 0.00002 3.13253 D12 -0.04091 0.00000 0.00003 0.00009 0.00012 -0.04079 D13 0.01605 0.00000 -0.00010 -0.00019 -0.00029 0.01576 D14 -3.08555 0.00000 -0.00019 -0.00040 -0.00059 -3.08614 D15 -3.09357 0.00001 -0.00006 -0.00034 -0.00040 -3.09397 D16 0.08802 0.00001 -0.00016 -0.00055 -0.00070 0.08732 D17 2.46607 0.00000 -0.00032 -0.00033 -0.00065 2.46542 D18 -1.69287 0.00002 -0.00053 0.00026 -0.00028 -1.69315 D19 0.33515 0.00005 -0.00022 0.00031 0.00009 0.33524 D20 -0.70776 -0.00001 -0.00036 -0.00017 -0.00053 -0.70829 D21 1.41648 0.00002 -0.00057 0.00041 -0.00016 1.41632 D22 -2.83868 0.00004 -0.00026 0.00046 0.00020 -2.83848 D23 -0.00016 -0.00001 0.00006 -0.00015 -0.00009 -0.00025 D24 -3.13981 0.00001 0.00000 0.00042 0.00043 -3.13938 D25 3.10081 -0.00001 0.00016 0.00006 0.00022 3.10104 D26 -0.03883 0.00001 0.00010 0.00064 0.00074 -0.03809 D27 0.83677 0.00004 0.00037 0.00050 0.00087 0.83764 D28 2.82220 0.00002 0.00000 0.00068 0.00068 2.82288 D29 -1.29162 0.00002 0.00038 0.00054 0.00092 -1.29070 D30 -2.26455 0.00004 0.00028 0.00029 0.00057 -2.26398 D31 -0.27911 0.00002 -0.00009 0.00047 0.00038 -0.27873 D32 1.89025 0.00002 0.00028 0.00033 0.00061 1.89086 D33 -0.01375 0.00001 0.00003 0.00031 0.00033 -0.01342 D34 3.13369 0.00001 0.00000 0.00052 0.00052 3.13421 D35 3.12590 -0.00001 0.00008 -0.00027 -0.00018 3.12572 D36 -0.00985 0.00000 0.00006 -0.00005 0.00001 -0.00984 D37 -1.42630 -0.00010 -0.00082 -0.00183 -0.00264 -1.42894 D38 0.47155 -0.00003 -0.00081 -0.00125 -0.00206 0.46949 D39 -1.10682 0.00004 0.00048 0.00071 0.00119 -1.10563 D40 3.07395 0.00003 0.00057 0.00063 0.00120 3.07515 D41 1.05186 0.00000 0.00066 0.00054 0.00120 1.05306 D42 0.41154 0.00001 0.00069 0.00100 0.00169 0.41323 D43 -1.72562 -0.00001 0.00080 0.00059 0.00139 -1.72423 D44 2.59123 -0.00002 0.00059 0.00052 0.00111 2.59234 D45 2.39464 0.00001 0.00055 0.00103 0.00158 2.39622 D46 0.25747 -0.00001 0.00066 0.00062 0.00128 0.25876 D47 -1.70886 -0.00002 0.00045 0.00055 0.00100 -1.70785 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004971 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-4.436950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.272663 0.087755 -0.214716 2 6 0 -4.878971 0.060932 -0.145796 3 6 0 -4.153756 1.254345 0.011803 4 6 0 -4.846986 2.478865 0.077694 5 6 0 -6.245772 2.497407 0.005378 6 6 0 -6.958525 1.304801 -0.132396 7 1 0 -6.828002 -0.841990 -0.331534 8 1 0 -4.353754 -0.890389 -0.206474 9 1 0 -6.780349 3.445482 0.054412 10 1 0 -8.045713 1.322343 -0.181351 11 8 0 -3.032329 3.747293 -0.818078 12 16 0 -1.821590 2.587987 -0.733125 13 8 0 -0.799066 3.014998 0.225272 14 6 0 -4.066722 3.758890 0.173755 15 1 0 -4.659001 4.655566 -0.099264 16 1 0 -3.621921 3.912255 1.175782 17 6 0 -2.676871 1.215853 0.147693 18 1 0 -2.394923 1.256095 1.223819 19 1 0 -2.243858 0.267717 -0.221377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395652 0.000000 3 C 2.429405 1.405350 0.000000 4 C 2.799190 2.428451 1.408673 0.000000 5 C 2.419831 2.797751 2.433470 1.400777 0.000000 6 C 1.399423 2.423207 2.808927 2.425110 1.396175 7 H 1.089254 2.156035 3.415273 3.888440 3.406475 8 H 2.153844 1.088369 2.165070 3.417002 3.886100 9 H 3.406538 3.887223 3.420802 2.161662 1.089506 10 H 2.160793 3.408911 3.897341 3.411232 2.157645 11 O 4.925041 4.177477 2.856763 2.388367 3.544928 12 S 5.131467 4.009806 2.787923 3.134064 4.486310 13 O 6.222748 5.050725 3.794655 4.085936 5.475661 14 C 4.300501 3.799573 2.511284 1.502166 2.523479 15 H 4.845836 4.600132 3.440336 2.191958 2.680754 16 H 4.856616 4.261389 2.949946 2.182015 3.202536 17 C 3.785983 2.503842 1.483622 2.511871 3.794692 18 H 4.297822 3.078109 2.135996 2.970081 4.225458 19 H 4.032828 2.644295 2.162295 3.428541 4.586748 6 7 8 9 10 6 C 0.000000 7 H 2.159955 0.000000 8 H 3.407225 2.477879 0.000000 9 H 2.156190 4.305071 4.975560 0.000000 10 H 1.088432 2.487913 4.304344 2.482832 0.000000 11 O 4.674499 5.975398 4.860897 3.860049 5.605339 12 S 5.328747 6.081955 4.334549 5.093604 6.375423 13 O 6.402471 7.178750 5.298514 5.999187 7.452806 14 C 3.805102 5.389627 4.673623 2.734270 4.679234 15 H 4.064053 5.914527 5.555383 2.447046 4.752571 16 H 4.432050 5.929064 5.050901 3.383934 5.302772 17 C 4.291727 4.657925 2.715443 4.671025 5.379970 18 H 4.761109 5.145219 3.238851 5.039135 5.823257 19 H 4.828203 4.717834 2.406884 5.545629 5.897064 11 12 13 14 15 11 O 0.000000 12 S 1.678421 0.000000 13 O 2.571439 1.465066 0.000000 14 C 1.433121 2.689621 3.351657 0.000000 15 H 1.996927 3.567571 4.206648 1.108766 0.000000 16 H 2.085739 2.939184 3.110796 1.106990 1.803826 17 C 2.732627 1.841222 2.601748 2.898172 3.977619 18 H 3.283549 2.435627 2.576353 3.187715 4.293367 19 H 3.617346 2.413266 3.135996 3.958188 5.010095 16 17 18 19 16 H 0.000000 17 C 3.036555 0.000000 18 H 2.926264 1.113176 0.000000 19 H 4.139296 1.105747 1.757357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998005 -0.931035 0.162346 2 6 0 1.724686 -1.489646 0.042109 3 6 0 0.605153 -0.665174 -0.162593 4 6 0 0.779219 0.731378 -0.223442 5 6 0 2.060271 1.284294 -0.099484 6 6 0 3.168801 0.455767 0.084934 7 1 0 3.861529 -1.577056 0.315507 8 1 0 1.601388 -2.569491 0.099360 9 1 0 2.192973 2.364743 -0.144696 10 1 0 4.163581 0.888395 0.173980 11 8 0 -1.417621 1.209453 0.582556 12 16 0 -2.088143 -0.325261 0.472336 13 8 0 -3.156160 -0.323780 -0.530537 14 6 0 -0.426775 1.614866 -0.370177 15 1 0 -0.234305 2.670398 -0.090587 16 1 0 -0.855070 1.584748 -1.390511 17 6 0 -0.737755 -1.266519 -0.352639 18 1 0 -0.969427 -1.338878 -1.439034 19 1 0 -0.789765 -2.307667 0.016121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258548 0.6886054 0.5674169 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 341.1147408014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000017 0.000001 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) = -0.789670681451E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 0.000047081 -0.000022203 -0.000002039 2 6 -0.000048367 -0.000026566 -0.000001664 3 6 0.000023944 0.000050471 0.000017659 4 6 -0.000004760 -0.000075949 0.000002181 5 6 -0.000031667 -0.000007550 -0.000030111 6 6 0.000003540 0.000048293 0.000008509 7 1 -0.000010113 0.000002146 0.000003668 8 1 0.000007729 0.000003885 0.000008862 9 1 0.000007308 0.000001173 0.000002585 10 1 -0.000002301 -0.000010133 -0.000002477 11 8 -0.000191174 0.000192527 0.000087463 12 16 0.000188042 -0.000129182 -0.000039220 13 8 -0.000013132 0.000024900 -0.000033170 14 6 0.000106130 0.000038640 -0.000133352 15 1 -0.000008974 -0.000002478 0.000019847 16 1 -0.000014192 -0.000032727 0.000008005 17 6 -0.000066955 0.000000523 0.000192865 18 1 -0.000006803 -0.000041184 -0.000050783 19 1 0.000014664 -0.000014586 -0.000058828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192865 RMS 0.000064728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193679 RMS 0.000029334 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 DE= -7.27D-07 DEPred=-4.44D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.01D-03 DXMaxT set to 2.25D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00599 0.01022 0.01886 0.01973 Eigenvalues --- 0.02026 0.02142 0.02154 0.02196 0.02232 Eigenvalues --- 0.02323 0.03978 0.04813 0.06645 0.07149 Eigenvalues --- 0.07388 0.10174 0.10662 0.11203 0.12266 Eigenvalues --- 0.12945 0.15435 0.15989 0.16000 0.16030 Eigenvalues --- 0.16060 0.20846 0.22002 0.22669 0.23352 Eigenvalues --- 0.24477 0.25206 0.32884 0.33659 0.33678 Eigenvalues --- 0.33694 0.33841 0.35937 0.36521 0.37575 Eigenvalues --- 0.38040 0.39314 0.40298 0.40457 0.41104 Eigenvalues --- 0.42770 0.45396 0.48477 0.54392 0.57825 Eigenvalues --- 0.89486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.35683730D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38321 -1.44705 -0.00726 0.05179 0.01932 Iteration 1 RMS(Cart)= 0.00140768 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63740 -0.00003 -0.00002 -0.00006 -0.00008 2.63733 R2 2.64453 0.00002 0.00012 -0.00005 0.00008 2.64460 R3 2.05839 0.00000 0.00002 -0.00002 0.00001 2.05840 R4 2.65573 0.00003 0.00001 0.00006 0.00006 2.65579 R5 2.05672 0.00000 0.00002 -0.00001 0.00001 2.05673 R6 2.66201 -0.00002 -0.00006 -0.00007 -0.00013 2.66188 R7 2.80364 -0.00001 -0.00002 0.00001 -0.00001 2.80363 R8 2.64708 0.00001 0.00003 0.00005 0.00008 2.64717 R9 2.83868 0.00004 -0.00008 0.00011 0.00003 2.83871 R10 2.63839 -0.00002 -0.00001 -0.00007 -0.00008 2.63831 R11 2.05887 0.00000 0.00000 0.00000 -0.00001 2.05886 R12 2.05684 0.00000 0.00003 -0.00002 0.00001 2.05685 R13 3.17176 0.00019 0.00083 0.00048 0.00131 3.17306 R14 2.70821 -0.00010 0.00000 -0.00030 -0.00030 2.70790 R15 2.76857 -0.00002 0.00001 -0.00008 -0.00007 2.76850 R16 3.47940 0.00009 -0.00010 0.00021 0.00010 3.47951 R17 2.09526 0.00000 0.00001 0.00001 0.00002 2.09528 R18 2.09191 0.00000 -0.00005 0.00007 0.00002 2.09193 R19 2.10360 -0.00005 -0.00023 -0.00011 -0.00034 2.10325 R20 2.08956 0.00004 0.00016 0.00009 0.00025 2.08981 A1 2.09812 0.00000 -0.00003 0.00003 0.00001 2.09813 A2 2.09210 0.00001 0.00003 0.00004 0.00008 2.09218 A3 2.09296 -0.00001 -0.00001 -0.00008 -0.00008 2.09288 A4 2.09963 0.00000 -0.00002 -0.00001 -0.00003 2.09961 A5 2.08971 0.00001 0.00007 0.00003 0.00010 2.08981 A6 2.09380 -0.00001 -0.00005 -0.00003 -0.00007 2.09373 A7 2.08228 -0.00001 0.00008 -0.00005 0.00003 2.08231 A8 2.09663 -0.00002 0.00010 -0.00003 0.00007 2.09670 A9 2.10383 0.00002 -0.00017 0.00008 -0.00009 2.10375 A10 2.09498 0.00001 -0.00004 0.00006 0.00002 2.09500 A11 2.08070 0.00000 0.00020 -0.00014 0.00007 2.08077 A12 2.10681 -0.00002 -0.00015 0.00009 -0.00007 2.10674 A13 2.09852 -0.00001 0.00001 -0.00005 -0.00003 2.09848 A14 2.09342 0.00000 -0.00007 0.00002 -0.00004 2.09338 A15 2.09124 0.00001 0.00005 0.00002 0.00008 2.09132 A16 2.09264 0.00000 0.00000 0.00001 0.00002 2.09266 A17 2.09545 -0.00001 -0.00005 -0.00006 -0.00010 2.09535 A18 2.09508 0.00001 0.00004 0.00005 0.00009 2.09517 A19 2.08428 0.00000 -0.00028 0.00007 -0.00021 2.08407 A20 1.91267 -0.00002 -0.00035 -0.00016 -0.00052 1.91216 A21 1.77611 -0.00003 0.00045 -0.00007 0.00039 1.77649 A22 1.80130 0.00004 0.00064 -0.00021 0.00043 1.80173 A23 1.90049 0.00002 0.00016 0.00026 0.00041 1.90091 A24 1.97785 0.00000 0.00003 -0.00006 -0.00003 1.97782 A25 1.96563 -0.00005 -0.00014 -0.00034 -0.00048 1.96515 A26 1.79434 -0.00001 -0.00017 0.00012 -0.00005 1.79429 A27 1.91512 0.00003 -0.00018 0.00023 0.00005 1.91517 A28 1.90232 0.00001 0.00030 -0.00015 0.00014 1.90247 A29 1.98150 -0.00001 -0.00036 0.00004 -0.00032 1.98118 A30 1.91744 0.00001 0.00040 0.00011 0.00050 1.91794 A31 1.96221 0.00000 -0.00018 -0.00009 -0.00027 1.96194 A32 1.89428 0.00002 0.00055 0.00019 0.00074 1.89502 A33 1.87279 -0.00002 -0.00065 -0.00023 -0.00089 1.87190 A34 1.82810 0.00000 0.00031 0.00000 0.00031 1.82841 D1 0.00423 0.00000 -0.00024 0.00037 0.00013 0.00435 D2 3.13715 0.00000 0.00034 -0.00037 -0.00002 3.13713 D3 -3.13584 0.00000 -0.00043 0.00060 0.00017 -3.13568 D4 -0.00292 0.00000 0.00016 -0.00014 0.00002 -0.00290 D5 0.01146 0.00000 -0.00032 -0.00010 -0.00042 0.01104 D6 -3.13617 0.00000 -0.00058 0.00028 -0.00031 -3.13648 D7 -3.13166 0.00000 -0.00013 -0.00032 -0.00046 -3.13212 D8 0.00389 0.00000 -0.00040 0.00005 -0.00035 0.00355 D9 -0.01775 0.00000 0.00066 -0.00016 0.00050 -0.01725 D10 3.09211 0.00000 0.00097 -0.00010 0.00088 3.09299 D11 3.13253 0.00000 0.00007 0.00058 0.00065 3.13318 D12 -0.04079 0.00000 0.00038 0.00064 0.00103 -0.03976 D13 0.01576 0.00000 -0.00052 -0.00032 -0.00084 0.01492 D14 -3.08614 0.00000 -0.00092 -0.00055 -0.00147 -3.08760 D15 -3.09397 0.00000 -0.00084 -0.00038 -0.00123 -3.09520 D16 0.08732 0.00000 -0.00124 -0.00062 -0.00185 0.08546 D17 2.46542 0.00000 -0.00059 0.00008 -0.00051 2.46492 D18 -1.69315 0.00003 0.00016 0.00043 0.00059 -1.69256 D19 0.33524 0.00003 0.00069 0.00044 0.00113 0.33637 D20 -0.70829 0.00000 -0.00027 0.00015 -0.00012 -0.70841 D21 1.41632 0.00002 0.00048 0.00050 0.00098 1.41730 D22 -2.83848 0.00003 0.00101 0.00050 0.00152 -2.83696 D23 -0.00025 0.00000 -0.00003 0.00060 0.00056 0.00031 D24 -3.13938 0.00000 0.00067 -0.00045 0.00023 -3.13916 D25 3.10104 0.00000 0.00037 0.00083 0.00120 3.10224 D26 -0.03809 0.00000 0.00108 -0.00022 0.00087 -0.03723 D27 0.83764 0.00003 0.00129 0.00045 0.00174 0.83938 D28 2.82288 0.00003 0.00120 0.00073 0.00192 2.82481 D29 -1.29070 0.00001 0.00150 0.00020 0.00171 -1.28900 D30 -2.26398 0.00002 0.00089 0.00022 0.00111 -2.26287 D31 -0.27873 0.00003 0.00079 0.00050 0.00129 -0.27744 D32 1.89086 0.00001 0.00110 -0.00003 0.00107 1.89194 D33 -0.01342 0.00000 0.00046 -0.00039 0.00007 -0.01335 D34 3.13421 0.00000 0.00072 -0.00076 -0.00004 3.13417 D35 3.12572 0.00000 -0.00025 0.00065 0.00041 3.12612 D36 -0.00984 0.00000 0.00002 0.00028 0.00030 -0.00954 D37 -1.42894 -0.00005 -0.00320 -0.00059 -0.00379 -1.43273 D38 0.46949 -0.00003 -0.00241 -0.00091 -0.00332 0.46617 D39 -1.10563 0.00002 0.00132 0.00048 0.00180 -1.10383 D40 3.07515 0.00001 0.00130 0.00037 0.00167 3.07682 D41 1.05306 -0.00001 0.00113 0.00038 0.00151 1.05456 D42 0.41323 0.00002 0.00188 0.00055 0.00243 0.41566 D43 -1.72423 0.00000 0.00121 0.00025 0.00146 -1.72277 D44 2.59234 0.00000 0.00091 0.00028 0.00120 2.59354 D45 2.39622 0.00001 0.00187 0.00028 0.00215 2.39837 D46 0.25876 -0.00002 0.00120 -0.00002 0.00118 0.25994 D47 -1.70785 -0.00002 0.00090 0.00001 0.00091 -1.70694 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006749 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-4.985161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.272650 0.087677 -0.214403 2 6 0 -4.879039 0.060812 -0.144687 3 6 0 -4.153842 1.254344 0.012396 4 6 0 -4.847030 2.478849 0.077560 5 6 0 -6.245794 2.497491 0.004033 6 6 0 -6.958492 1.304879 -0.133561 7 1 0 -6.828071 -0.842095 -0.330654 8 1 0 -4.353765 -0.890557 -0.204187 9 1 0 -6.780289 3.445648 0.052301 10 1 0 -8.045646 1.322366 -0.183434 11 8 0 -3.032484 3.748997 -0.816632 12 16 0 -1.822423 2.587793 -0.734302 13 8 0 -0.797540 3.014389 0.221701 14 6 0 -4.066874 3.758855 0.174991 15 1 0 -4.659343 4.655785 -0.096823 16 1 0 -3.622252 3.910709 1.177339 17 6 0 -2.676932 1.216079 0.148032 18 1 0 -2.394317 1.256059 1.223804 19 1 0 -2.243985 0.268122 -0.221976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 2.429382 1.405384 0.000000 4 C 2.799168 2.428441 1.408606 0.000000 5 C 2.419842 2.797774 2.433464 1.400819 0.000000 6 C 1.399463 2.423212 2.808900 2.425088 1.396135 7 H 1.089258 2.156050 3.415295 3.888423 3.406449 8 H 2.153872 1.088372 2.165058 3.416956 3.886128 9 H 3.406582 3.887245 3.420764 2.161672 1.089503 10 H 2.160771 3.408874 3.897321 3.411263 2.157667 11 O 4.926116 4.178993 2.857976 2.388605 3.544732 12 S 5.130828 4.009511 2.787680 3.133566 4.485477 13 O 6.223557 5.051385 3.795567 4.087291 5.477046 14 C 4.300538 3.799649 2.511290 1.502182 2.523482 15 H 4.846050 4.600472 3.440533 2.191960 2.680529 16 H 4.855629 4.260162 2.948891 2.181701 3.202626 17 C 3.786005 2.503917 1.483618 2.511748 3.794671 18 H 4.298258 3.078185 2.136221 2.970672 4.226449 19 H 4.032711 2.644325 2.162201 3.428247 4.586462 6 7 8 9 10 6 C 0.000000 7 H 2.159943 0.000000 8 H 3.407276 2.478010 0.000000 9 H 2.156198 4.305076 4.975587 0.000000 10 H 1.088437 2.487781 4.304351 2.482947 0.000000 11 O 4.674809 5.976687 4.862749 3.859158 5.605468 12 S 5.327848 6.081413 4.334470 5.092651 6.374423 13 O 6.403590 7.179476 5.298747 6.000663 7.454000 14 C 3.805083 5.389678 4.673662 2.734185 4.679271 15 H 4.063989 5.914790 5.555791 2.446442 4.752497 16 H 4.431626 5.927939 5.049344 3.384551 5.302607 17 C 4.291729 4.658023 2.715463 4.670939 5.379986 18 H 4.761987 5.145558 3.238295 5.040185 5.824280 19 H 4.827966 4.717863 2.407078 5.545263 5.896794 11 12 13 14 15 11 O 0.000000 12 S 1.679113 0.000000 13 O 2.571528 1.465029 0.000000 14 C 1.432960 2.689937 3.353350 0.000000 15 H 1.996763 3.568065 4.208225 1.108777 0.000000 16 H 2.085641 2.940045 3.113781 1.107001 1.803937 17 C 2.733618 1.841277 2.602203 2.897995 3.977623 18 H 3.284110 2.436136 2.577913 3.187703 4.293314 19 H 3.618264 2.412689 3.135448 3.957995 5.010110 16 17 18 19 16 H 0.000000 17 C 3.035479 0.000000 18 H 2.925261 1.112994 0.000000 19 H 4.138374 1.105880 1.757526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997984 -0.931197 0.162394 2 6 0 1.724807 -1.489819 0.041160 3 6 0 0.605271 -0.665239 -0.163322 4 6 0 0.779295 0.731278 -0.223531 5 6 0 2.060218 1.284282 -0.098155 6 6 0 3.168665 0.455737 0.086371 7 1 0 3.861582 -1.577204 0.315219 8 1 0 1.601506 -2.569726 0.097299 9 1 0 2.192797 2.364771 -0.142672 10 1 0 4.163381 0.888303 0.176497 11 8 0 -1.418193 1.211065 0.580386 12 16 0 -2.087458 -0.325144 0.472841 13 8 0 -3.157393 -0.325024 -0.527934 14 6 0 -0.426501 1.614783 -0.371944 15 1 0 -0.233952 2.670643 -0.093607 16 1 0 -0.853835 1.583253 -1.392651 17 6 0 -0.737723 -1.266392 -0.353335 18 1 0 -0.969708 -1.339338 -1.439437 19 1 0 -0.789859 -2.307315 0.016438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254587 0.6885976 0.5673417 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 341.1029384633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000014 -0.000006 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) = -0.789677151380E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000027584 -0.000014250 -0.000001076 2 6 -0.000022293 -0.000019201 0.000003848 3 6 0.000022309 0.000045318 0.000017656 4 6 -0.000043217 -0.000056463 0.000006930 5 6 -0.000011340 -0.000007005 0.000000235 6 6 -0.000002072 0.000023817 0.000001002 7 1 -0.000004230 0.000000772 -0.000001262 8 1 0.000001985 0.000003041 -0.000000464 9 1 0.000003977 0.000001622 -0.000004716 10 1 -0.000000751 -0.000003235 -0.000001540 11 8 -0.000042697 -0.000005859 0.000069333 12 16 0.000065228 0.000046788 -0.000007934 13 8 -0.000028778 0.000000703 -0.000031070 14 6 0.000094844 0.000037140 -0.000111659 15 1 -0.000007112 0.000002308 0.000028069 16 1 -0.000009447 -0.000008037 0.000009116 17 6 -0.000046027 -0.000024104 0.000037473 18 1 0.000003390 -0.000016706 -0.000015469 19 1 -0.000001353 -0.000006647 0.000001529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111659 RMS 0.000030842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067840 RMS 0.000013583 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 DE= -6.47D-07 DEPred=-4.99D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.36D-03 DXMaxT set to 2.25D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00616 0.00851 0.01885 0.01972 Eigenvalues --- 0.02025 0.02139 0.02154 0.02196 0.02252 Eigenvalues --- 0.02322 0.03964 0.04602 0.06520 0.07178 Eigenvalues --- 0.07410 0.10129 0.10566 0.11029 0.12300 Eigenvalues --- 0.12927 0.15314 0.15999 0.16005 0.16035 Eigenvalues --- 0.16062 0.20868 0.21999 0.22635 0.23217 Eigenvalues --- 0.24527 0.25182 0.31868 0.33632 0.33664 Eigenvalues --- 0.33686 0.33812 0.35260 0.36649 0.37579 Eigenvalues --- 0.37902 0.38922 0.40086 0.40301 0.40991 Eigenvalues --- 0.42563 0.45412 0.48478 0.54432 0.57709 Eigenvalues --- 0.89472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.90480342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24143 -0.20657 -0.09426 0.01896 0.04045 Iteration 1 RMS(Cart)= 0.00044390 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00001 -0.00006 0.00000 -0.00006 2.63726 R2 2.64460 0.00002 0.00006 0.00002 0.00008 2.64468 R3 2.05840 0.00000 0.00001 0.00000 0.00001 2.05841 R4 2.65579 0.00002 0.00007 0.00001 0.00008 2.65587 R5 2.05673 0.00000 0.00000 0.00000 -0.00001 2.05672 R6 2.66188 -0.00002 -0.00007 -0.00001 -0.00008 2.66180 R7 2.80363 -0.00001 -0.00003 0.00000 -0.00003 2.80361 R8 2.64717 0.00000 0.00003 -0.00002 0.00002 2.64718 R9 2.83871 0.00005 0.00007 0.00008 0.00015 2.83887 R10 2.63831 -0.00001 -0.00005 0.00001 -0.00005 2.63826 R11 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17306 0.00000 -0.00008 0.00015 0.00008 3.17314 R14 2.70790 -0.00007 -0.00016 -0.00012 -0.00029 2.70762 R15 2.76850 -0.00004 -0.00003 -0.00004 -0.00007 2.76843 R16 3.47951 0.00006 0.00024 0.00003 0.00027 3.47978 R17 2.09528 0.00000 -0.00002 0.00001 -0.00001 2.09527 R18 2.09193 0.00000 -0.00001 0.00005 0.00003 2.09196 R19 2.10325 -0.00001 -0.00016 0.00002 -0.00014 2.10311 R20 2.08981 0.00000 0.00008 -0.00001 0.00007 2.08988 A1 2.09813 0.00000 0.00001 0.00000 0.00001 2.09814 A2 2.09218 0.00000 0.00005 0.00000 0.00005 2.09223 A3 2.09288 0.00000 -0.00006 -0.00001 -0.00007 2.09281 A4 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08981 0.00000 0.00006 0.00000 0.00005 2.08987 A6 2.09373 0.00000 -0.00005 0.00001 -0.00005 2.09368 A7 2.08231 0.00000 -0.00003 -0.00001 -0.00004 2.08227 A8 2.09670 -0.00001 -0.00004 -0.00003 -0.00007 2.09663 A9 2.10375 0.00002 0.00008 0.00003 0.00011 2.10386 A10 2.09500 0.00001 0.00006 0.00002 0.00008 2.09508 A11 2.08077 -0.00002 -0.00004 -0.00011 -0.00014 2.08063 A12 2.10674 0.00001 -0.00002 0.00008 0.00007 2.10680 A13 2.09848 0.00000 -0.00003 -0.00001 -0.00005 2.09844 A14 2.09338 0.00000 -0.00003 0.00000 -0.00003 2.09335 A15 2.09132 0.00001 0.00006 0.00001 0.00007 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09535 0.00000 -0.00006 0.00000 -0.00006 2.09529 A18 2.09517 0.00000 0.00006 0.00000 0.00006 2.09523 A19 2.08407 0.00002 0.00007 -0.00001 0.00005 2.08413 A20 1.91216 -0.00001 -0.00002 -0.00008 -0.00009 1.91206 A21 1.77649 -0.00002 0.00004 -0.00007 -0.00002 1.77647 A22 1.80173 0.00002 0.00011 0.00006 0.00017 1.80190 A23 1.90091 0.00002 0.00004 0.00006 0.00011 1.90101 A24 1.97782 0.00000 -0.00003 0.00005 0.00002 1.97785 A25 1.96515 -0.00002 -0.00021 -0.00011 -0.00031 1.96483 A26 1.79429 0.00001 0.00014 0.00012 0.00027 1.79456 A27 1.91517 0.00001 0.00001 0.00008 0.00010 1.91526 A28 1.90247 0.00000 0.00007 -0.00018 -0.00012 1.90235 A29 1.98118 0.00000 -0.00005 0.00003 -0.00001 1.98117 A30 1.91794 0.00001 0.00020 -0.00003 0.00017 1.91811 A31 1.96194 -0.00001 -0.00009 -0.00001 -0.00011 1.96183 A32 1.89502 0.00000 0.00027 -0.00008 0.00019 1.89520 A33 1.87190 0.00001 -0.00035 0.00016 -0.00019 1.87171 A34 1.82841 -0.00001 0.00004 -0.00008 -0.00005 1.82836 D1 0.00435 0.00000 0.00003 -0.00009 -0.00006 0.00430 D2 3.13713 0.00000 0.00003 0.00010 0.00013 3.13725 D3 -3.13568 0.00000 0.00001 -0.00015 -0.00014 -3.13582 D4 -0.00290 0.00000 0.00001 0.00004 0.00004 -0.00286 D5 0.01104 0.00000 -0.00013 -0.00001 -0.00015 0.01089 D6 -3.13648 0.00000 -0.00012 -0.00006 -0.00017 -3.13666 D7 -3.13212 0.00000 -0.00011 0.00005 -0.00006 -3.13218 D8 0.00355 0.00000 -0.00009 0.00000 -0.00009 0.00346 D9 -0.01725 0.00000 0.00018 0.00010 0.00028 -0.01697 D10 3.09299 0.00000 0.00038 0.00013 0.00051 3.09350 D11 3.13318 0.00000 0.00018 -0.00008 0.00010 3.13328 D12 -0.03976 0.00000 0.00038 -0.00006 0.00032 -0.03944 D13 0.01492 0.00000 -0.00028 -0.00002 -0.00030 0.01461 D14 -3.08760 0.00000 -0.00042 0.00002 -0.00040 -3.08800 D15 -3.09520 0.00000 -0.00048 -0.00004 -0.00053 -3.09573 D16 0.08546 0.00000 -0.00062 0.00000 -0.00062 0.08484 D17 2.46492 0.00000 0.00016 -0.00007 0.00009 2.46501 D18 -1.69256 0.00001 0.00062 -0.00017 0.00045 -1.69211 D19 0.33637 0.00000 0.00073 -0.00029 0.00044 0.33681 D20 -0.70841 0.00001 0.00036 -0.00004 0.00032 -0.70809 D21 1.41730 0.00001 0.00082 -0.00014 0.00068 1.41797 D22 -2.83696 0.00000 0.00094 -0.00027 0.00067 -2.83629 D23 0.00031 0.00000 0.00018 -0.00008 0.00010 0.00041 D24 -3.13916 0.00000 0.00013 0.00017 0.00029 -3.13887 D25 3.10224 0.00000 0.00032 -0.00013 0.00019 3.10243 D26 -0.03723 0.00000 0.00027 0.00012 0.00039 -0.03684 D27 0.83938 0.00000 0.00042 0.00007 0.00049 0.83987 D28 2.82481 0.00002 0.00061 0.00028 0.00090 2.82570 D29 -1.28900 -0.00001 0.00051 -0.00001 0.00050 -1.28850 D30 -2.26287 0.00000 0.00028 0.00011 0.00039 -2.26248 D31 -0.27744 0.00002 0.00047 0.00033 0.00080 -0.27665 D32 1.89194 0.00000 0.00037 0.00003 0.00040 1.89234 D33 -0.01335 0.00000 0.00003 0.00009 0.00012 -0.01322 D34 3.13417 0.00000 0.00001 0.00014 0.00015 3.13433 D35 3.12612 0.00000 0.00008 -0.00015 -0.00007 3.12606 D36 -0.00954 0.00000 0.00007 -0.00011 -0.00004 -0.00958 D37 -1.43273 -0.00001 -0.00056 -0.00003 -0.00059 -1.43333 D38 0.46617 -0.00001 -0.00043 -0.00002 -0.00045 0.46573 D39 -1.10383 0.00000 0.00021 -0.00007 0.00014 -1.10369 D40 3.07682 -0.00001 0.00014 -0.00022 -0.00008 3.07674 D41 1.05456 -0.00001 -0.00002 -0.00010 -0.00012 1.05444 D42 0.41566 0.00001 0.00017 0.00004 0.00022 0.41588 D43 -1.72277 0.00000 -0.00025 0.00012 -0.00013 -1.72290 D44 2.59354 0.00000 -0.00024 0.00017 -0.00007 2.59347 D45 2.39837 0.00000 0.00021 -0.00004 0.00016 2.39853 D46 0.25994 -0.00001 -0.00021 0.00003 -0.00018 0.25976 D47 -1.70694 0.00000 -0.00021 0.00008 -0.00012 -1.70706 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-6.559502D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6791 -DE/DX = 0.0 ! ! R14 R(11,14) 1.433 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8413 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.113 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2139 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8729 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9132 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2988 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7375 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3076 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1321 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5357 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0349 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2194 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7072 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2342 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9419 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0545 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0443 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4087 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5584 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7854 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2315 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.914 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.321 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5946 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8054 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.7309 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0033 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5134 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.8899 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4108 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5764 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2521 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7602 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2495 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1664 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6325 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7071 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4571 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2033 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9886 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2154 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5179 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2781 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8546 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9067 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3419 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8968 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2294 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9765 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2724 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.589 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2051 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.5459 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0176 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8605 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7452 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1329 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.0929 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.8495 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8541 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.653 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8964 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7647 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5749 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1136 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5468 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.0896 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.7099 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2449 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2887 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4221 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8157 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7073 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.5987 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4165 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8935 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.8005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.272650 0.087677 -0.214403 2 6 0 -4.879039 0.060812 -0.144687 3 6 0 -4.153842 1.254344 0.012396 4 6 0 -4.847030 2.478849 0.077560 5 6 0 -6.245794 2.497491 0.004033 6 6 0 -6.958492 1.304879 -0.133561 7 1 0 -6.828071 -0.842095 -0.330654 8 1 0 -4.353765 -0.890557 -0.204187 9 1 0 -6.780289 3.445648 0.052301 10 1 0 -8.045646 1.322366 -0.183434 11 8 0 -3.032484 3.748997 -0.816632 12 16 0 -1.822423 2.587793 -0.734302 13 8 0 -0.797540 3.014389 0.221701 14 6 0 -4.066874 3.758855 0.174991 15 1 0 -4.659343 4.655785 -0.096823 16 1 0 -3.622252 3.910709 1.177339 17 6 0 -2.676932 1.216079 0.148032 18 1 0 -2.394317 1.256059 1.223804 19 1 0 -2.243985 0.268122 -0.221976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 2.429382 1.405384 0.000000 4 C 2.799168 2.428441 1.408606 0.000000 5 C 2.419842 2.797774 2.433464 1.400819 0.000000 6 C 1.399463 2.423212 2.808900 2.425088 1.396135 7 H 1.089258 2.156050 3.415295 3.888423 3.406449 8 H 2.153872 1.088372 2.165058 3.416956 3.886128 9 H 3.406582 3.887245 3.420764 2.161672 1.089503 10 H 2.160771 3.408874 3.897321 3.411263 2.157667 11 O 4.926116 4.178993 2.857976 2.388605 3.544732 12 S 5.130828 4.009511 2.787680 3.133566 4.485477 13 O 6.223557 5.051385 3.795567 4.087291 5.477046 14 C 4.300538 3.799649 2.511290 1.502182 2.523482 15 H 4.846050 4.600472 3.440533 2.191960 2.680529 16 H 4.855629 4.260162 2.948891 2.181701 3.202626 17 C 3.786005 2.503917 1.483618 2.511748 3.794671 18 H 4.298258 3.078185 2.136221 2.970672 4.226449 19 H 4.032711 2.644325 2.162201 3.428247 4.586462 6 7 8 9 10 6 C 0.000000 7 H 2.159943 0.000000 8 H 3.407276 2.478010 0.000000 9 H 2.156198 4.305076 4.975587 0.000000 10 H 1.088437 2.487781 4.304351 2.482947 0.000000 11 O 4.674809 5.976687 4.862749 3.859158 5.605468 12 S 5.327848 6.081413 4.334470 5.092651 6.374423 13 O 6.403590 7.179476 5.298747 6.000663 7.454000 14 C 3.805083 5.389678 4.673662 2.734185 4.679271 15 H 4.063989 5.914790 5.555791 2.446442 4.752497 16 H 4.431626 5.927939 5.049344 3.384551 5.302607 17 C 4.291729 4.658023 2.715463 4.670939 5.379986 18 H 4.761987 5.145558 3.238295 5.040185 5.824280 19 H 4.827966 4.717863 2.407078 5.545263 5.896794 11 12 13 14 15 11 O 0.000000 12 S 1.679113 0.000000 13 O 2.571528 1.465029 0.000000 14 C 1.432960 2.689937 3.353350 0.000000 15 H 1.996763 3.568065 4.208225 1.108777 0.000000 16 H 2.085641 2.940045 3.113781 1.107001 1.803937 17 C 2.733618 1.841277 2.602203 2.897995 3.977623 18 H 3.284110 2.436136 2.577913 3.187703 4.293314 19 H 3.618264 2.412689 3.135448 3.957995 5.010110 16 17 18 19 16 H 0.000000 17 C 3.035479 0.000000 18 H 2.925261 1.112994 0.000000 19 H 4.138374 1.105880 1.757526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997984 -0.931197 0.162394 2 6 0 1.724807 -1.489819 0.041160 3 6 0 0.605271 -0.665239 -0.163322 4 6 0 0.779295 0.731278 -0.223531 5 6 0 2.060218 1.284282 -0.098155 6 6 0 3.168665 0.455737 0.086371 7 1 0 3.861582 -1.577204 0.315219 8 1 0 1.601506 -2.569726 0.097299 9 1 0 2.192797 2.364771 -0.142672 10 1 0 4.163381 0.888303 0.176497 11 8 0 -1.418193 1.211065 0.580386 12 16 0 -2.087458 -0.325144 0.472841 13 8 0 -3.157393 -0.325024 -0.527934 14 6 0 -0.426501 1.614783 -0.371944 15 1 0 -0.233952 2.670643 -0.093607 16 1 0 -0.853835 1.583253 -1.392651 17 6 0 -0.737723 -1.266392 -0.353335 18 1 0 -0.969708 -1.339338 -1.439437 19 1 0 -0.789859 -2.307315 0.016438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254587 0.6885976 0.5673417 ********************************************************************** 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 -- -1.16074 -1.11125 -1.07095 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87002 -0.80692 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45464 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39931 -0.36566 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08388 0.11184 0.12387 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19952 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20973 0.21366 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11125 -1.07095 -1.00380 -0.98289 1 1 C 1S 0.02884 0.30703 -0.21950 -0.15093 0.36050 2 1PX -0.01700 -0.09890 0.04653 -0.06043 -0.04428 3 1PY 0.00713 0.06952 -0.03944 -0.11449 -0.02412 4 1PZ -0.00255 -0.01735 0.00894 -0.00019 -0.00382 5 2 C 1S 0.05815 0.32385 -0.18354 0.18952 0.29206 6 1PX -0.02543 0.00046 -0.03880 -0.16874 0.10618 7 1PY 0.02358 0.12511 -0.04899 -0.00469 0.00591 8 1PZ -0.00427 -0.00912 0.00018 -0.02321 0.01413 9 3 C 1S 0.15810 0.36636 -0.05432 0.40560 -0.04531 10 1PX -0.04855 0.09687 -0.08978 -0.10177 0.07738 11 1PY 0.02179 0.06029 0.05212 -0.11167 -0.16542 12 1PZ -0.00248 0.00851 -0.00770 -0.01291 0.02787 13 4 C 1S 0.13620 0.38614 0.06633 -0.01078 -0.39826 14 1PX -0.04638 0.06554 -0.14800 -0.11086 0.00912 15 1PY -0.02675 -0.06331 0.06626 -0.16878 -0.10191 16 1PZ 0.00316 0.01561 -0.00179 -0.01140 0.01945 17 5 C 1S 0.04614 0.33297 -0.10983 -0.30109 -0.25333 18 1PX -0.02295 -0.03503 -0.06226 -0.06707 0.15215 19 1PY -0.01835 -0.11934 0.06333 0.03179 -0.03081 20 1PZ -0.00044 0.00347 -0.00728 -0.01174 0.02350 21 6 C 1S 0.02689 0.30647 -0.20255 -0.33279 0.12042 22 1PX -0.01674 -0.11474 0.04465 0.04996 0.05321 23 1PY -0.00481 -0.04469 0.04224 -0.01899 -0.15161 24 1PZ -0.00145 -0.01052 0.00317 0.00640 0.01725 25 7 H 1S 0.00604 0.08678 -0.07202 -0.05846 0.15376 26 8 H 1S 0.01997 0.09408 -0.05954 0.10092 0.12467 27 9 H 1S 0.01370 0.09942 -0.02190 -0.12626 -0.12384 28 10 H 1S 0.00539 0.08618 -0.06561 -0.13326 0.04948 29 11 O 1S 0.32449 0.07880 0.59706 -0.20635 0.41914 30 1PX 0.00068 0.07344 0.13740 -0.01270 -0.07839 31 1PY -0.12124 0.02232 -0.00702 -0.02892 -0.08760 32 1PZ -0.09598 -0.03298 -0.14160 0.03830 0.01335 33 12 S 1S 0.57419 -0.15256 -0.08849 0.02177 0.06610 34 1PX -0.05101 0.11346 0.18567 0.14062 0.07117 35 1PY 0.06735 0.00446 0.12773 -0.09947 0.12198 36 1PZ -0.23574 0.07907 0.09901 0.00702 0.05463 37 1D 0 -0.00362 -0.00592 -0.01746 -0.00590 -0.01521 38 1D+1 0.04775 -0.02846 -0.03678 -0.02841 -0.00841 39 1D-1 0.00691 -0.00251 -0.00418 0.00691 0.00315 40 1D+2 0.02409 -0.01124 -0.02689 -0.00095 -0.02387 41 1D-2 0.00735 -0.00014 0.01542 -0.01637 0.01552 42 13 O 1S 0.47011 -0.24414 -0.33631 -0.18713 -0.13309 43 1PX 0.21752 -0.08182 -0.08828 -0.02091 -0.01676 44 1PY 0.00869 0.00108 0.02107 -0.02018 0.02144 45 1PZ 0.16653 -0.07858 -0.09291 -0.04598 -0.01482 46 14 C 1S 0.16113 0.18095 0.35709 -0.09953 -0.26645 47 1PX -0.04578 0.04952 -0.10898 0.02854 -0.18794 48 1PY -0.07159 -0.04997 -0.06434 -0.03237 0.00293 49 1PZ 0.03863 0.02525 0.10937 -0.04074 0.06856 50 15 H 1S 0.04343 0.06843 0.13041 -0.06320 -0.12682 51 16 H 1S 0.07072 0.06266 0.13011 -0.02915 -0.11218 52 17 C 1S 0.23204 0.08718 -0.01224 0.44142 -0.02794 53 1PX -0.04993 0.09983 0.01386 0.11243 -0.00171 54 1PY 0.07264 0.02394 0.02894 0.01407 -0.02585 55 1PZ 0.02522 0.00378 0.00259 0.01312 0.01614 56 18 H 1S 0.09765 0.02873 -0.01008 0.17635 -0.02088 57 19 H 1S 0.07891 0.03197 -0.02008 0.19527 0.00346 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87002 -0.80692 -0.78787 -0.71640 1 1 C 1S 0.17633 0.28058 0.23754 -0.01781 -0.21936 2 1PX -0.10665 0.14616 0.04365 -0.16231 -0.08416 3 1PY -0.16706 0.07089 -0.06238 -0.24042 0.11839 4 1PZ -0.00221 0.01260 0.01123 -0.00246 -0.01729 5 2 C 1S 0.32386 -0.12599 -0.09540 0.30207 0.15635 6 1PX 0.07451 0.14322 0.21464 0.09911 -0.21976 7 1PY -0.00020 -0.05844 0.04701 -0.17917 0.00730 8 1PZ 0.00821 0.01999 0.03029 0.02777 -0.02222 9 3 C 1S 0.03805 -0.19600 -0.10122 -0.27447 0.12801 10 1PX 0.16203 -0.19737 -0.00119 0.07481 0.12841 11 1PY -0.00856 -0.07618 0.25820 -0.21611 -0.11412 12 1PZ 0.01765 -0.03067 0.00463 0.03360 0.04574 13 4 C 1S 0.05677 -0.17341 0.25413 -0.09612 -0.17854 14 1PX -0.13362 -0.18474 -0.06757 0.15522 -0.13897 15 1PY 0.02209 0.13587 -0.00416 0.31346 -0.07397 16 1PZ -0.01775 -0.03733 -0.02032 0.00028 -0.03964 17 5 C 1S -0.28705 -0.14622 -0.15182 0.30064 -0.08865 18 1PX -0.13719 0.12512 -0.20333 -0.07299 0.25772 19 1PY 0.02350 0.02717 -0.04593 0.17448 -0.01071 20 1PZ -0.01759 0.01250 -0.02564 -0.01943 0.02295 21 6 C 1S -0.28161 0.24806 -0.14417 -0.21346 0.20145 22 1PX 0.03764 0.12614 0.02542 -0.12818 0.07098 23 1PY -0.14867 -0.12479 -0.20583 0.14120 0.16117 24 1PZ 0.01419 0.02349 0.01601 -0.02449 -0.00491 25 7 H 1S 0.08698 0.16961 0.14883 0.00049 -0.18704 26 8 H 1S 0.14146 -0.02961 -0.08499 0.23688 0.07989 27 9 H 1S -0.12457 -0.03939 -0.10996 0.23388 -0.02785 28 10 H 1S -0.13972 0.15047 -0.09808 -0.13261 0.17185 29 11 O 1S -0.08155 -0.24101 -0.18906 -0.03712 -0.21675 30 1PX 0.12556 0.14563 -0.12044 -0.04655 -0.07208 31 1PY 0.17251 0.12114 -0.27939 -0.04134 -0.12830 32 1PZ -0.09057 -0.11298 0.06056 0.01222 -0.11151 33 12 S 1S -0.20944 0.00603 0.35366 0.19681 0.25826 34 1PX -0.19607 0.07571 0.12611 0.06247 -0.00118 35 1PY -0.01397 -0.17735 0.06905 -0.03583 0.08576 36 1PZ -0.04191 -0.06671 0.04780 0.01063 0.03130 37 1D 0 0.01994 0.00821 -0.01537 -0.00484 -0.00506 38 1D+1 0.03287 -0.02208 -0.01750 -0.01247 0.00231 39 1D-1 -0.01443 0.00146 0.00645 0.00708 -0.01451 40 1D+2 0.02435 0.01440 -0.01968 -0.01307 -0.00416 41 1D-2 0.00108 -0.02689 0.01249 -0.00625 0.01046 42 13 O 1S 0.31414 -0.07841 -0.33253 -0.20440 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1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85412 26 8 H 1S 0.84640 27 9 H 1S 0.85110 28 10 H 1S 0.84914 29 11 O 1S 1.86903 30 1PX 1.59198 31 1PY 1.50871 32 1PZ 1.58910 33 12 S 1S 1.83797 34 1PX 0.77490 35 1PY 0.76272 36 1PZ 1.04884 37 1D 0 0.08566 38 1D+1 0.07036 39 1D-1 0.03367 40 1D+2 0.06079 41 1D-2 0.10474 42 13 O 1S 1.88509 43 1PX 1.49456 44 1PY 1.70012 45 1PZ 1.62391 46 14 C 1S 1.09794 47 1PX 0.88609 48 1PY 1.04857 49 1PZ 0.98814 50 15 H 1S 0.84540 51 16 H 1S 0.86156 52 17 C 1S 1.13563 53 1PX 1.09589 54 1PY 1.17211 55 1PZ 1.20834 56 18 H 1S 0.79081 57 19 H 1S 0.81134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125109 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849138 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558817 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779650 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020745 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845398 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861563 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790809 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811344 Mulliken charges: 1 1 C -0.111149 2 C -0.207576 3 C 0.095737 4 C -0.100433 5 C -0.125109 6 C -0.166732 7 H 0.145877 8 H 0.153597 9 H 0.148901 10 H 0.150862 11 O -0.558817 12 S 1.220350 13 O -0.703677 14 C -0.020745 15 H 0.154602 16 H 0.138437 17 C -0.611970 18 H 0.209191 19 H 0.188656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034729 2 C -0.053980 3 C 0.095737 4 C -0.100433 5 C 0.023792 6 C -0.015870 11 O -0.558817 12 S 1.220350 13 O -0.703677 14 C 0.272294 17 C -0.214123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9715 Y= -0.9217 Z= 0.8325 Tot= 4.1612 N-N= 3.411029384633D+02 E-N=-6.104236468148D+02 KE=-3.436840589037D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160738 -0.937738 2 O -1.111248 -1.081555 3 O -1.070953 -0.934197 4 O -1.003804 -0.991733 5 O -0.982890 -0.937090 6 O -0.916739 -0.877261 7 O -0.870015 -0.845267 8 O -0.806921 -0.725384 9 O -0.787875 -0.763335 10 O -0.716401 -0.688441 11 O -0.653322 -0.584998 12 O -0.620928 -0.557327 13 O -0.609325 -0.553370 14 O -0.586253 -0.580619 15 O -0.563395 -0.506694 16 O -0.544221 -0.499088 17 O -0.535606 -0.487199 18 O -0.528070 -0.496009 19 O -0.518425 -0.443252 20 O -0.494425 -0.437671 21 O -0.475209 -0.434440 22 O -0.468362 -0.425734 23 O -0.454645 -0.354911 24 O -0.449177 -0.417584 25 O -0.406902 -0.288779 26 O -0.399314 -0.284440 27 O -0.365656 -0.389256 28 O -0.358153 -0.384336 29 O -0.326910 -0.276496 30 V -0.004168 -0.254758 31 V -0.001279 -0.276137 32 V 0.010795 -0.144315 33 V 0.030080 -0.154851 34 V 0.044757 -0.118409 35 V 0.083882 -0.235319 36 V 0.111843 -0.148556 37 V 0.123871 -0.198502 38 V 0.133836 -0.196918 39 V 0.157411 -0.230089 40 V 0.164691 -0.216536 41 V 0.169256 -0.171499 42 V 0.174050 -0.205537 43 V 0.176345 -0.223961 44 V 0.182990 -0.226140 45 V 0.190648 -0.240643 46 V 0.195703 -0.245627 47 V 0.199519 -0.257268 48 V 0.204688 -0.250318 49 V 0.207692 -0.124641 50 V 0.209730 -0.209728 51 V 0.213659 -0.151300 52 V 0.215522 -0.228896 53 V 0.218244 -0.228653 54 V 0.221870 -0.191964 55 V 0.229613 -0.122914 56 V 0.233626 -0.106225 57 V 0.265489 -0.030375 Total kinetic energy from orbitals=-3.436840589037D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|LLT15|18-Oct-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-6.2726498259,0.087676784 1,-0.2144034474|C,-4.8790387761,0.0608117776,-0.144687243|C,-4.1538420 475,1.254343752,0.0123961294|C,-4.8470301927,2.4788491858,0.077560404| C,-6.2457944348,2.4974905168,0.0040325072|C,-6.9584923479,1.304879259, -0.1335606298|H,-6.8280711243,-0.8420950139,-0.3306541276|H,-4.3537652 357,-0.8905566101,-0.2041874549|H,-6.7802885693,3.4456477864,0.0523013 785|H,-8.0456458612,1.3223656558,-0.1834339431|O,-3.03248422,3.7489972 963,-0.8166319522|S,-1.8224230594,2.587793354,-0.7343023215|O,-0.79754 03963,3.0143894093,0.2217005151|C,-4.0668742253,3.7588554725,0.1749905 638|H,-4.6593434946,4.6557853667,-0.0968229484|H,-3.6222520268,3.91070 89988,1.1773394393|C,-2.6769322827,1.2160791793,0.1480319703|H,-2.3943 170332,1.2560588211,1.2238039836|H,-2.2439854865,0.2681224185,-0.22197 60532||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789677|RMSD=5.157e-00 9|RMSF=3.084e-005|Dipole=-1.3155863,-0.9383783,-0.262565|PG=C01 [X(C8H 8O2S1)]||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 19:38:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.2726498259,0.0876767841,-0.2144034474 C,0,-4.8790387761,0.0608117776,-0.144687243 C,0,-4.1538420475,1.254343752,0.0123961294 C,0,-4.8470301927,2.4788491858,0.077560404 C,0,-6.2457944348,2.4974905168,0.0040325072 C,0,-6.9584923479,1.304879259,-0.1335606298 H,0,-6.8280711243,-0.8420950139,-0.3306541276 H,0,-4.3537652357,-0.8905566101,-0.2041874549 H,0,-6.7802885693,3.4456477864,0.0523013785 H,0,-8.0456458612,1.3223656558,-0.1834339431 O,0,-3.03248422,3.7489972963,-0.8166319522 S,0,-1.8224230594,2.587793354,-0.7343023215 O,0,-0.7975403963,3.0143894093,0.2217005151 C,0,-4.0668742253,3.7588554725,0.1749905638 H,0,-4.6593434946,4.6557853667,-0.0968229484 H,0,-3.6222520268,3.9107089988,1.1773394393 C,0,-2.6769322827,1.2160791793,0.1480319703 H,0,-2.3943170332,1.2560588211,1.2238039836 H,0,-2.2439854865,0.2681224185,-0.2219760532 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6791 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.433 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8413 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.113 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2139 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8729 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9132 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2988 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7375 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3076 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1321 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5357 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0349 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2194 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7072 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2342 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9419 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9003 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0545 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0443 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4087 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5584 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7854 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2315 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.914 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.321 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5946 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.8054 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.7309 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0033 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5134 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.8899 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.4108 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5764 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2521 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7602 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2495 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7441 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1664 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6325 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7071 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4571 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2033 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9886 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2154 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5179 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2781 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8546 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9067 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.3419 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8968 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.2294 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -96.9765 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.2724 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.589 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.2051 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.5459 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0176 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8605 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.7452 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.1329 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.0929 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.8495 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.8541 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.653 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.8964 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7647 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5749 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1136 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5468 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.0896 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.7099 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2449 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2887 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.4221 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8157 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.7073 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.5987 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 137.4165 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 14.8935 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -97.8005 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 -6.272650 0.087677 -0.214403 2 6 0 -4.879039 0.060812 -0.144687 3 6 0 -4.153842 1.254344 0.012396 4 6 0 -4.847030 2.478849 0.077560 5 6 0 -6.245794 2.497491 0.004033 6 6 0 -6.958492 1.304879 -0.133561 7 1 0 -6.828071 -0.842095 -0.330654 8 1 0 -4.353765 -0.890557 -0.204187 9 1 0 -6.780289 3.445648 0.052301 10 1 0 -8.045646 1.322366 -0.183434 11 8 0 -3.032484 3.748997 -0.816632 12 16 0 -1.822423 2.587793 -0.734302 13 8 0 -0.797540 3.014389 0.221701 14 6 0 -4.066874 3.758855 0.174991 15 1 0 -4.659343 4.655785 -0.096823 16 1 0 -3.622252 3.910709 1.177339 17 6 0 -2.676932 1.216079 0.148032 18 1 0 -2.394317 1.256059 1.223804 19 1 0 -2.243985 0.268122 -0.221976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 2.429382 1.405384 0.000000 4 C 2.799168 2.428441 1.408606 0.000000 5 C 2.419842 2.797774 2.433464 1.400819 0.000000 6 C 1.399463 2.423212 2.808900 2.425088 1.396135 7 H 1.089258 2.156050 3.415295 3.888423 3.406449 8 H 2.153872 1.088372 2.165058 3.416956 3.886128 9 H 3.406582 3.887245 3.420764 2.161672 1.089503 10 H 2.160771 3.408874 3.897321 3.411263 2.157667 11 O 4.926116 4.178993 2.857976 2.388605 3.544732 12 S 5.130828 4.009511 2.787680 3.133566 4.485477 13 O 6.223557 5.051385 3.795567 4.087291 5.477046 14 C 4.300538 3.799649 2.511290 1.502182 2.523482 15 H 4.846050 4.600472 3.440533 2.191960 2.680529 16 H 4.855629 4.260162 2.948891 2.181701 3.202626 17 C 3.786005 2.503917 1.483618 2.511748 3.794671 18 H 4.298258 3.078185 2.136221 2.970672 4.226449 19 H 4.032711 2.644325 2.162201 3.428247 4.586462 6 7 8 9 10 6 C 0.000000 7 H 2.159943 0.000000 8 H 3.407276 2.478010 0.000000 9 H 2.156198 4.305076 4.975587 0.000000 10 H 1.088437 2.487781 4.304351 2.482947 0.000000 11 O 4.674809 5.976687 4.862749 3.859158 5.605468 12 S 5.327848 6.081413 4.334470 5.092651 6.374423 13 O 6.403590 7.179476 5.298747 6.000663 7.454000 14 C 3.805083 5.389678 4.673662 2.734185 4.679271 15 H 4.063989 5.914790 5.555791 2.446442 4.752497 16 H 4.431626 5.927939 5.049344 3.384551 5.302607 17 C 4.291729 4.658023 2.715463 4.670939 5.379986 18 H 4.761987 5.145558 3.238295 5.040185 5.824280 19 H 4.827966 4.717863 2.407078 5.545263 5.896794 11 12 13 14 15 11 O 0.000000 12 S 1.679113 0.000000 13 O 2.571528 1.465029 0.000000 14 C 1.432960 2.689937 3.353350 0.000000 15 H 1.996763 3.568065 4.208225 1.108777 0.000000 16 H 2.085641 2.940045 3.113781 1.107001 1.803937 17 C 2.733618 1.841277 2.602203 2.897995 3.977623 18 H 3.284110 2.436136 2.577913 3.187703 4.293314 19 H 3.618264 2.412689 3.135448 3.957995 5.010110 16 17 18 19 16 H 0.000000 17 C 3.035479 0.000000 18 H 2.925261 1.112994 0.000000 19 H 4.138374 1.105880 1.757526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997984 -0.931197 0.162394 2 6 0 1.724807 -1.489819 0.041160 3 6 0 0.605271 -0.665239 -0.163322 4 6 0 0.779295 0.731278 -0.223531 5 6 0 2.060218 1.284282 -0.098155 6 6 0 3.168665 0.455737 0.086371 7 1 0 3.861582 -1.577204 0.315219 8 1 0 1.601506 -2.569726 0.097299 9 1 0 2.192797 2.364771 -0.142672 10 1 0 4.163381 0.888303 0.176497 11 8 0 -1.418193 1.211065 0.580386 12 16 0 -2.087458 -0.325144 0.472841 13 8 0 -3.157393 -0.325024 -0.527934 14 6 0 -0.426501 1.614783 -0.371944 15 1 0 -0.233952 2.670643 -0.093607 16 1 0 -0.853835 1.583253 -1.392651 17 6 0 -0.737723 -1.266392 -0.353335 18 1 0 -0.969708 -1.339338 -1.439437 19 1 0 -0.789859 -2.307315 0.016438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254587 0.6885976 0.5673417 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665368060161 -1.759707860702 0.306880684265 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 3.259413179073 -2.815349048618 0.077781043068 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 1.143797342845 -1.257119941064 -0.308633710318 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 1.472654899440 1.381915128670 -0.422411805285 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 3.893247915023 2.426940916541 -0.185485268667 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 5.987909347459 0.861217404762 0.163217615537 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 7.297332541493 -2.980484259573 0.595677083039 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 3.026407608339 -4.856077940756 0.183868263738 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 4.143786549626 4.468769637200 -0.269611642192 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 H10 Shell 10 S 6 bf 28 - 28 7.867649957777 1.678649076602 0.333530662901 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 O11 Shell 11 SP 6 bf 29 - 32 -2.679996303046 2.288580783412 1.096771416359 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 S12 Shell 12 SPD 6 bf 33 - 41 -3.944724278660 -0.614433971914 0.893540195401 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 -5.966607408131 -0.614205727125 -0.997650196312 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 C14 Shell 14 SP 6 bf 46 - 49 -0.805969352233 3.051498157443 -0.702871786957 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 H15 Shell 15 S 6 bf 50 - 50 -0.442105764808 5.046783479116 -0.176891097430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.613514821740 2.991913872493 -2.631728284777 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 C17 Shell 17 SP 6 bf 52 - 55 -1.394094283299 -2.393134079217 -0.667706833243 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 H18 Shell 18 S 6 bf 56 - 56 -1.832483407039 -2.530981799911 -2.720141498801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.492617166472 -4.360193031739 0.031063996329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1029384633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.789677151378E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=2.67D-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=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-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=4.15D-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 -- -1.16074 -1.11125 -1.07095 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87002 -0.80692 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45464 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39931 -0.36566 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08388 0.11184 0.12387 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19952 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20973 0.21366 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11125 -1.07095 -1.00380 -0.98289 1 1 C 1S 0.02884 0.30703 -0.21950 -0.15093 0.36050 2 1PX -0.01700 -0.09890 0.04653 -0.06043 -0.04428 3 1PY 0.00713 0.06952 -0.03944 -0.11449 -0.02412 4 1PZ -0.00255 -0.01735 0.00894 -0.00019 -0.00382 5 2 C 1S 0.05815 0.32385 -0.18354 0.18952 0.29206 6 1PX -0.02543 0.00046 -0.03880 -0.16874 0.10618 7 1PY 0.02358 0.12511 -0.04899 -0.00469 0.00591 8 1PZ -0.00427 -0.00912 0.00018 -0.02321 0.01413 9 3 C 1S 0.15810 0.36636 -0.05432 0.40560 -0.04531 10 1PX -0.04855 0.09687 -0.08978 -0.10177 0.07738 11 1PY 0.02179 0.06029 0.05212 -0.11167 -0.16542 12 1PZ -0.00248 0.00851 -0.00770 -0.01291 0.02787 13 4 C 1S 0.13620 0.38614 0.06633 -0.01078 -0.39826 14 1PX -0.04638 0.06554 -0.14800 -0.11086 0.00912 15 1PY -0.02675 -0.06331 0.06626 -0.16878 -0.10191 16 1PZ 0.00316 0.01561 -0.00179 -0.01140 0.01945 17 5 C 1S 0.04614 0.33297 -0.10983 -0.30109 -0.25333 18 1PX -0.02295 -0.03503 -0.06226 -0.06707 0.15215 19 1PY -0.01835 -0.11934 0.06333 0.03179 -0.03081 20 1PZ -0.00044 0.00347 -0.00728 -0.01174 0.02350 21 6 C 1S 0.02689 0.30647 -0.20255 -0.33279 0.12042 22 1PX -0.01674 -0.11474 0.04465 0.04996 0.05321 23 1PY -0.00481 -0.04469 0.04224 -0.01899 -0.15161 24 1PZ -0.00145 -0.01052 0.00317 0.00640 0.01725 25 7 H 1S 0.00604 0.08678 -0.07202 -0.05846 0.15376 26 8 H 1S 0.01997 0.09408 -0.05954 0.10092 0.12467 27 9 H 1S 0.01370 0.09942 -0.02190 -0.12626 -0.12384 28 10 H 1S 0.00539 0.08618 -0.06561 -0.13326 0.04948 29 11 O 1S 0.32449 0.07880 0.59706 -0.20635 0.41914 30 1PX 0.00068 0.07344 0.13740 -0.01270 -0.07839 31 1PY -0.12124 0.02232 -0.00702 -0.02892 -0.08760 32 1PZ -0.09598 -0.03298 -0.14160 0.03830 0.01335 33 12 S 1S 0.57419 -0.15256 -0.08849 0.02177 0.06610 34 1PX -0.05101 0.11346 0.18567 0.14062 0.07117 35 1PY 0.06735 0.00446 0.12773 -0.09947 0.12198 36 1PZ -0.23574 0.07907 0.09901 0.00702 0.05463 37 1D 0 -0.00362 -0.00592 -0.01746 -0.00590 -0.01521 38 1D+1 0.04775 -0.02846 -0.03678 -0.02841 -0.00841 39 1D-1 0.00691 -0.00251 -0.00418 0.00691 0.00315 40 1D+2 0.02409 -0.01124 -0.02689 -0.00095 -0.02387 41 1D-2 0.00735 -0.00014 0.01542 -0.01637 0.01552 42 13 O 1S 0.47011 -0.24414 -0.33631 -0.18713 -0.13309 43 1PX 0.21752 -0.08182 -0.08828 -0.02091 -0.01676 44 1PY 0.00869 0.00108 0.02107 -0.02018 0.02144 45 1PZ 0.16653 -0.07858 -0.09291 -0.04598 -0.01482 46 14 C 1S 0.16113 0.18095 0.35709 -0.09953 -0.26645 47 1PX -0.04578 0.04952 -0.10898 0.02854 -0.18794 48 1PY -0.07159 -0.04997 -0.06434 -0.03237 0.00293 49 1PZ 0.03863 0.02525 0.10937 -0.04074 0.06856 50 15 H 1S 0.04343 0.06843 0.13041 -0.06320 -0.12682 51 16 H 1S 0.07072 0.06266 0.13011 -0.02915 -0.11218 52 17 C 1S 0.23204 0.08718 -0.01224 0.44142 -0.02794 53 1PX -0.04993 0.09983 0.01386 0.11243 -0.00171 54 1PY 0.07264 0.02394 0.02894 0.01407 -0.02585 55 1PZ 0.02522 0.00378 0.00259 0.01312 0.01614 56 18 H 1S 0.09765 0.02873 -0.01008 0.17635 -0.02088 57 19 H 1S 0.07891 0.03197 -0.02008 0.19527 0.00346 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87002 -0.80692 -0.78787 -0.71640 1 1 C 1S 0.17633 0.28058 0.23754 -0.01781 -0.21936 2 1PX -0.10665 0.14616 0.04365 -0.16231 -0.08416 3 1PY -0.16706 0.07089 -0.06238 -0.24042 0.11839 4 1PZ -0.00221 0.01260 0.01123 -0.00246 -0.01729 5 2 C 1S 0.32386 -0.12599 -0.09540 0.30207 0.15635 6 1PX 0.07451 0.14322 0.21464 0.09911 -0.21976 7 1PY -0.00020 -0.05844 0.04701 -0.17917 0.00730 8 1PZ 0.00821 0.01999 0.03029 0.02777 -0.02222 9 3 C 1S 0.03805 -0.19600 -0.10122 -0.27447 0.12801 10 1PX 0.16203 -0.19737 -0.00119 0.07481 0.12841 11 1PY -0.00856 -0.07618 0.25820 -0.21611 -0.11412 12 1PZ 0.01765 -0.03067 0.00463 0.03360 0.04574 13 4 C 1S 0.05677 -0.17341 0.25413 -0.09612 -0.17854 14 1PX -0.13362 -0.18474 -0.06757 0.15522 -0.13897 15 1PY 0.02209 0.13587 -0.00416 0.31346 -0.07397 16 1PZ -0.01775 -0.03733 -0.02032 0.00028 -0.03964 17 5 C 1S -0.28705 -0.14622 -0.15182 0.30064 -0.08865 18 1PX -0.13719 0.12512 -0.20333 -0.07299 0.25772 19 1PY 0.02350 0.02717 -0.04593 0.17448 -0.01071 20 1PZ -0.01759 0.01250 -0.02564 -0.01943 0.02295 21 6 C 1S -0.28161 0.24806 -0.14417 -0.21346 0.20145 22 1PX 0.03764 0.12614 0.02542 -0.12818 0.07098 23 1PY -0.14867 -0.12479 -0.20583 0.14120 0.16117 24 1PZ 0.01419 0.02349 0.01601 -0.02449 -0.00491 25 7 H 1S 0.08698 0.16961 0.14883 0.00049 -0.18704 26 8 H 1S 0.14146 -0.02961 -0.08499 0.23688 0.07989 27 9 H 1S -0.12457 -0.03939 -0.10996 0.23388 -0.02785 28 10 H 1S -0.13972 0.15047 -0.09808 -0.13261 0.17185 29 11 O 1S -0.08155 -0.24101 -0.18906 -0.03712 -0.21675 30 1PX 0.12556 0.14563 -0.12044 -0.04655 -0.07208 31 1PY 0.17251 0.12114 -0.27939 -0.04134 -0.12830 32 1PZ -0.09057 -0.11298 0.06056 0.01222 -0.11151 33 12 S 1S -0.20944 0.00603 0.35366 0.19681 0.25826 34 1PX -0.19607 0.07571 0.12611 0.06247 -0.00118 35 1PY -0.01397 -0.17735 0.06905 -0.03583 0.08576 36 1PZ -0.04191 -0.06671 0.04780 0.01063 0.03130 37 1D 0 0.01994 0.00821 -0.01537 -0.00484 -0.00506 38 1D+1 0.03287 -0.02208 -0.01750 -0.01247 0.00231 39 1D-1 -0.01443 0.00146 0.00645 0.00708 -0.01451 40 1D+2 0.02435 0.01440 -0.01968 -0.01307 -0.00416 41 1D-2 0.00108 -0.02689 0.01249 -0.00625 0.01046 42 13 O 1S 0.31414 -0.07841 -0.33253 -0.20440 -0.23223 43 1PX -0.00808 0.01852 0.07704 0.05527 0.09308 44 1PY 0.00213 -0.04313 0.02069 -0.01355 0.04738 45 1PZ 0.02556 -0.02754 0.05332 0.03203 0.10499 46 14 C 1S 0.31056 0.33309 -0.01357 0.07125 0.21299 47 1PX -0.00173 -0.02237 0.18108 0.04600 -0.06381 48 1PY 0.03844 0.07002 -0.11169 0.11510 0.06738 49 1PZ -0.00340 -0.05447 -0.10449 -0.03116 -0.19292 50 15 H 1S 0.15127 0.17104 -0.06175 0.10109 0.10226 51 16 H 1S 0.13597 0.17825 0.01065 0.03745 0.21804 52 17 C 1S -0.28667 0.31363 -0.14194 0.07448 -0.24170 53 1PX 0.05839 -0.08874 -0.15005 -0.15342 0.05032 54 1PY -0.01345 -0.04466 0.14042 -0.10898 0.12971 55 1PZ -0.02106 -0.02320 0.06151 0.02968 0.11083 56 18 H 1S -0.11915 0.16342 -0.08568 0.03901 -0.18525 57 19 H 1S -0.12405 0.16187 -0.12586 0.10705 -0.16389 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 1 1 C 1S 0.04384 -0.03944 0.01459 0.16543 0.07920 2 1PX 0.23811 0.04776 -0.18842 0.20303 -0.16011 3 1PY -0.16296 -0.14688 -0.20925 -0.15623 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0.00000 36 37 38 39 40 36 1PZ 1.04884 37 1D 0 0.00000 0.08566 38 1D+1 0.00000 0.00000 0.07036 39 1D-1 0.00000 0.00000 0.00000 0.03367 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.06079 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.10474 42 13 O 1S 0.00000 1.88509 43 1PX 0.00000 0.00000 1.49456 44 1PY 0.00000 0.00000 0.00000 1.70012 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62391 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.09794 47 1PX 0.00000 0.88609 48 1PY 0.00000 0.00000 1.04857 49 1PZ 0.00000 0.00000 0.00000 0.98814 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84540 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.86156 52 17 C 1S 0.00000 1.13563 53 1PX 0.00000 0.00000 1.09589 54 1PY 0.00000 0.00000 0.00000 1.17211 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20834 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.79081 57 19 H 1S 0.00000 0.81134 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97847 5 2 C 1S 1.10880 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04235 9 3 C 1S 1.07996 10 1PX 0.91868 11 1PY 0.94564 12 1PZ 0.95998 13 4 C 1S 1.10262 14 1PX 0.97784 15 1PY 0.98106 16 1PZ 1.03891 17 5 C 1S 1.10613 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98585 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85412 26 8 H 1S 0.84640 27 9 H 1S 0.85110 28 10 H 1S 0.84914 29 11 O 1S 1.86903 30 1PX 1.59198 31 1PY 1.50871 32 1PZ 1.58910 33 12 S 1S 1.83797 34 1PX 0.77490 35 1PY 0.76272 36 1PZ 1.04884 37 1D 0 0.08566 38 1D+1 0.07036 39 1D-1 0.03367 40 1D+2 0.06079 41 1D-2 0.10474 42 13 O 1S 1.88509 43 1PX 1.49456 44 1PY 1.70012 45 1PZ 1.62391 46 14 C 1S 1.09794 47 1PX 0.88609 48 1PY 1.04857 49 1PZ 0.98814 50 15 H 1S 0.84540 51 16 H 1S 0.86156 52 17 C 1S 1.13563 53 1PX 1.09589 54 1PY 1.17211 55 1PZ 1.20834 56 18 H 1S 0.79081 57 19 H 1S 0.81134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125109 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849138 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558817 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779650 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020745 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845398 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861563 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790809 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811344 Mulliken charges: 1 1 C -0.111149 2 C -0.207576 3 C 0.095736 4 C -0.100433 5 C -0.125109 6 C -0.166732 7 H 0.145877 8 H 0.153597 9 H 0.148901 10 H 0.150862 11 O -0.558817 12 S 1.220350 13 O -0.703677 14 C -0.020745 15 H 0.154602 16 H 0.138437 17 C -0.611970 18 H 0.209191 19 H 0.188656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034729 2 C -0.053979 3 C 0.095736 4 C -0.100433 5 C 0.023792 6 C -0.015870 11 O -0.558817 12 S 1.220350 13 O -0.703677 14 C 0.272294 17 C -0.214123 APT charges: 1 1 C -0.104340 2 C -0.271645 3 C 0.210394 4 C -0.145975 5 C -0.105671 6 C -0.263752 7 H 0.181981 8 H 0.180927 9 H 0.173430 10 H 0.194151 11 O -0.760369 12 S 1.587644 13 O -0.817190 14 C 0.101498 15 H 0.129612 16 H 0.108438 17 C -0.821077 18 H 0.207815 19 H 0.214105 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077641 2 C -0.090718 3 C 0.210394 4 C -0.145975 5 C 0.067760 6 C -0.069601 11 O -0.760369 12 S 1.587644 13 O -0.817190 14 C 0.339549 17 C -0.399158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9715 Y= -0.9217 Z= 0.8325 Tot= 4.1612 N-N= 3.411029384633D+02 E-N=-6.104236468043D+02 KE=-3.436840589121D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160738 -0.937738 2 O -1.111248 -1.081555 3 O -1.070953 -0.934197 4 O -1.003804 -0.991733 5 O -0.982890 -0.937090 6 O -0.916739 -0.877261 7 O -0.870015 -0.845267 8 O -0.806921 -0.725384 9 O -0.787875 -0.763335 10 O -0.716401 -0.688441 11 O -0.653322 -0.584998 12 O -0.620928 -0.557327 13 O -0.609325 -0.553370 14 O -0.586253 -0.580619 15 O -0.563395 -0.506694 16 O -0.544221 -0.499088 17 O -0.535606 -0.487199 18 O -0.528070 -0.496009 19 O -0.518425 -0.443252 20 O -0.494425 -0.437671 21 O -0.475209 -0.434440 22 O -0.468362 -0.425734 23 O -0.454645 -0.354911 24 O -0.449177 -0.417584 25 O -0.406902 -0.288779 26 O -0.399314 -0.284440 27 O -0.365656 -0.389256 28 O -0.358153 -0.384336 29 O -0.326910 -0.276496 30 V -0.004168 -0.254758 31 V -0.001279 -0.276137 32 V 0.010795 -0.144315 33 V 0.030080 -0.154851 34 V 0.044757 -0.118409 35 V 0.083882 -0.235319 36 V 0.111843 -0.148556 37 V 0.123871 -0.198502 38 V 0.133836 -0.196918 39 V 0.157411 -0.230089 40 V 0.164691 -0.216536 41 V 0.169256 -0.171499 42 V 0.174050 -0.205537 43 V 0.176345 -0.223961 44 V 0.182990 -0.226140 45 V 0.190648 -0.240643 46 V 0.195703 -0.245627 47 V 0.199519 -0.257268 48 V 0.204688 -0.250318 49 V 0.207692 -0.124641 50 V 0.209730 -0.209728 51 V 0.213659 -0.151300 52 V 0.215522 -0.228896 53 V 0.218244 -0.228653 54 V 0.221870 -0.191964 55 V 0.229613 -0.122914 56 V 0.233626 -0.106225 57 V 0.265489 -0.030375 Total kinetic energy from orbitals=-3.436840589121D+01 Exact polarizability: 142.004 3.483 102.850 8.202 0.295 38.579 Approx polarizability: 106.380 5.825 95.489 10.282 0.269 30.860 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 --- -1.4144 -0.7414 -0.0486 0.4801 0.7215 2.5470 Low frequencies --- 46.1337 115.7564 147.1515 Diagonal vibrational polarizability: 36.8205949 35.3861139 54.1567102 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 -- 46.1335 115.7564 147.1515 Red. masses -- 5.4242 4.9198 3.6146 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5076 3.4642 5.3472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.11 -0.06 0.05 0.21 0.00 0.04 -0.03 2 6 -0.03 -0.01 -0.05 -0.04 0.02 0.16 0.04 -0.02 -0.16 3 6 0.00 0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 -0.09 4 6 0.02 0.02 -0.06 -0.02 0.00 -0.14 -0.04 -0.05 -0.08 5 6 0.01 0.00 0.10 -0.02 0.01 -0.20 -0.09 0.01 0.10 6 6 -0.02 -0.02 0.19 -0.04 0.03 -0.03 -0.07 0.06 0.17 7 1 -0.06 -0.04 0.17 -0.08 0.07 0.42 0.03 0.07 -0.05 8 1 -0.05 -0.01 -0.12 -0.05 0.03 0.31 0.10 -0.03 -0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 -0.15 0.02 0.19 10 1 -0.02 -0.04 0.32 -0.04 0.04 -0.06 -0.11 0.11 0.36 11 8 0.01 0.05 -0.15 0.13 -0.12 0.19 0.08 -0.01 0.04 12 16 0.09 -0.01 0.04 0.04 -0.08 -0.01 0.02 0.02 0.05 13 8 -0.14 -0.12 0.29 0.03 0.20 0.00 0.09 0.17 -0.02 14 6 0.02 0.01 -0.14 -0.06 -0.03 0.01 -0.07 -0.10 -0.16 15 1 0.01 0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 -0.39 16 1 0.05 -0.05 -0.15 -0.23 -0.03 0.08 -0.17 -0.32 -0.11 17 6 -0.01 0.09 -0.25 -0.01 0.01 -0.18 -0.01 -0.09 0.09 18 1 -0.06 0.34 -0.25 0.00 0.20 -0.19 -0.10 -0.26 0.12 19 1 -0.05 0.01 -0.49 -0.02 -0.05 -0.36 0.03 -0.03 0.27 4 5 6 A A A Frequencies -- 236.7529 270.8559 296.5797 Red. masses -- 3.8934 4.8937 5.1609 Frc consts -- 0.1286 0.2115 0.2675 IR Inten -- 13.4507 3.2019 19.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.12 -0.09 -0.06 -0.08 0.01 -0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 -0.03 0.10 -0.02 0.04 0.01 3 6 0.04 -0.05 0.15 -0.05 0.03 0.05 0.02 0.09 0.02 4 6 0.02 -0.04 0.14 -0.08 0.03 0.06 0.11 0.08 -0.03 5 6 -0.01 0.01 0.13 -0.08 0.00 0.10 0.11 0.05 0.05 6 6 0.05 0.04 -0.11 -0.09 -0.06 -0.09 0.08 -0.02 0.03 7 1 0.13 0.05 -0.31 -0.08 -0.07 -0.20 -0.01 -0.07 -0.13 8 1 0.10 0.00 0.24 -0.17 -0.02 0.20 -0.07 0.05 0.03 9 1 -0.07 0.03 0.23 -0.05 0.00 0.21 0.15 0.04 0.10 10 1 0.05 0.06 -0.29 -0.06 -0.09 -0.22 0.10 -0.07 0.06 11 8 -0.04 -0.02 -0.07 -0.04 0.10 0.04 0.21 -0.13 0.16 12 16 -0.02 -0.05 -0.03 0.12 0.01 0.08 -0.15 0.06 0.01 13 8 -0.11 0.21 0.07 0.30 -0.10 -0.12 -0.07 -0.19 -0.08 14 6 -0.02 -0.13 -0.09 -0.09 0.00 -0.07 -0.03 -0.12 -0.13 15 1 -0.11 -0.06 -0.31 -0.12 0.06 -0.29 -0.19 -0.02 -0.46 16 1 0.05 -0.37 -0.12 -0.13 -0.21 -0.06 -0.17 -0.49 -0.05 17 6 0.02 0.02 -0.08 -0.01 0.06 -0.10 -0.03 0.17 0.01 18 1 0.14 0.24 -0.12 -0.04 0.37 -0.13 -0.03 0.29 0.00 19 1 -0.05 -0.04 -0.27 -0.07 -0.04 -0.41 -0.04 0.14 -0.10 7 8 9 A A A Frequencies -- 341.1336 351.4284 431.1574 Red. masses -- 3.8749 4.5294 3.4649 Frc consts -- 0.2657 0.3296 0.3795 IR Inten -- 7.5918 13.1182 39.4911 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.07 -0.01 0.07 -0.08 -0.01 -0.06 0.07 2 6 0.16 -0.08 -0.07 0.00 -0.02 0.15 0.00 -0.03 -0.08 3 6 0.06 -0.18 0.01 -0.04 -0.11 -0.04 0.04 0.05 0.07 4 6 -0.03 -0.16 0.05 -0.06 -0.11 -0.06 -0.05 0.07 0.14 5 6 -0.07 -0.05 -0.10 -0.14 0.00 0.15 -0.01 -0.01 -0.05 6 6 0.00 0.07 0.01 -0.07 0.07 -0.07 -0.04 -0.07 -0.03 7 1 0.15 0.15 0.19 0.04 0.11 -0.19 -0.02 -0.05 0.17 8 1 0.29 -0.10 -0.20 0.05 -0.01 0.42 -0.03 -0.04 -0.30 9 1 -0.16 -0.05 -0.26 -0.26 0.03 0.40 0.08 -0.03 -0.21 10 1 -0.04 0.17 0.02 -0.08 0.12 -0.16 -0.02 -0.07 -0.12 11 8 -0.08 0.11 0.07 0.19 0.00 0.09 -0.02 0.10 0.15 12 16 -0.05 0.11 0.03 0.06 0.11 -0.11 0.09 0.03 -0.13 13 8 0.02 -0.07 -0.05 -0.08 -0.11 0.05 -0.08 -0.03 0.06 14 6 0.01 -0.11 0.07 0.08 0.06 0.02 -0.13 -0.03 -0.01 15 1 0.13 -0.10 -0.02 0.23 0.01 0.12 -0.20 0.08 -0.41 16 1 0.01 -0.12 0.07 -0.01 0.23 0.06 -0.18 -0.41 0.01 17 6 -0.03 0.08 -0.09 -0.03 -0.12 -0.05 0.10 -0.02 0.00 18 1 -0.06 0.42 -0.12 -0.03 -0.30 -0.03 0.23 -0.31 0.00 19 1 -0.23 0.00 -0.38 -0.11 -0.05 0.15 0.09 0.06 0.27 10 11 12 A A A Frequencies -- 445.6746 468.6564 558.3309 Red. masses -- 3.0363 3.5967 4.0351 Frc consts -- 0.3553 0.4654 0.7411 IR Inten -- 9.8335 0.2473 5.8629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 2 6 -0.04 -0.03 -0.01 -0.08 0.01 -0.14 -0.09 0.15 0.06 3 6 -0.06 -0.01 0.26 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 4 6 -0.02 -0.02 0.05 0.05 -0.03 0.22 0.08 -0.04 0.07 5 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 6 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 7 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 8 1 0.01 -0.04 -0.21 0.03 -0.02 -0.43 -0.04 0.15 0.26 9 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 10 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 11 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 12 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 13 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 14 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 15 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 16 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 17 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 18 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.06 19 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.03 -0.07 -0.09 0.07 13 14 15 A A A Frequencies -- 578.4993 643.4947 692.2080 Red. masses -- 5.4974 7.7081 4.5190 Frc consts -- 1.0840 1.8806 1.2758 IR Inten -- 5.6325 72.2010 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.08 -0.05 0.03 0.03 0.09 -0.08 -0.03 2 6 0.08 0.25 -0.06 0.00 -0.06 -0.05 0.06 -0.02 0.08 3 6 -0.14 0.02 0.13 0.00 -0.02 0.10 0.08 0.01 -0.21 4 6 -0.18 0.03 0.01 0.05 -0.04 -0.16 -0.06 0.06 0.28 5 6 -0.05 -0.28 0.05 0.00 0.03 0.05 -0.05 0.04 -0.06 6 6 0.17 -0.06 -0.01 0.00 0.03 -0.05 -0.14 -0.04 0.05 7 1 0.11 -0.15 0.10 -0.04 0.07 0.17 0.16 0.01 -0.18 8 1 0.11 0.22 -0.33 0.05 -0.07 -0.15 -0.03 0.00 0.30 9 1 -0.01 -0.27 0.00 -0.06 0.05 0.32 0.07 0.00 -0.50 10 1 0.09 0.15 -0.20 0.01 -0.01 -0.08 -0.16 0.02 0.03 11 8 0.09 -0.02 -0.01 0.13 0.44 0.12 0.12 0.06 -0.03 12 16 -0.02 0.00 0.02 -0.09 -0.25 -0.01 -0.10 -0.03 0.07 13 8 0.01 -0.01 -0.01 -0.07 -0.02 -0.05 -0.01 0.00 -0.03 14 6 -0.09 0.19 -0.11 0.13 0.11 -0.06 0.06 0.14 -0.04 15 1 -0.09 0.17 -0.03 0.46 0.12 -0.31 -0.07 0.20 -0.21 16 1 -0.15 0.26 -0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 17 6 -0.09 -0.11 -0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 18 1 -0.04 0.10 -0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 19 1 -0.11 -0.16 -0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 16 17 18 A A A Frequencies -- 743.0040 798.4173 831.0207 Red. masses -- 4.8009 1.2223 5.2367 Frc consts -- 1.5615 0.4591 2.1307 IR Inten -- 26.7504 50.0643 8.1655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 -0.02 0.01 0.06 -0.22 0.17 -0.06 2 6 -0.01 -0.04 -0.01 0.00 -0.01 0.05 -0.05 -0.27 -0.01 3 6 0.01 0.03 0.14 0.01 0.00 -0.02 0.10 -0.08 -0.06 4 6 0.07 0.06 -0.14 0.00 -0.01 -0.04 -0.07 0.02 0.08 5 6 0.08 0.12 0.03 0.00 0.00 0.05 0.06 -0.15 0.03 6 6 -0.01 -0.01 -0.01 0.01 0.01 0.06 0.27 0.12 0.04 7 1 -0.02 -0.01 -0.08 0.06 -0.03 -0.54 -0.23 0.13 0.05 8 1 0.01 -0.06 -0.35 0.06 -0.04 -0.40 0.12 -0.25 0.28 9 1 0.14 0.11 0.14 0.03 -0.02 -0.34 -0.02 -0.14 -0.22 10 1 0.07 -0.15 -0.11 0.08 -0.04 -0.55 0.31 -0.02 0.02 11 8 -0.06 0.01 0.02 -0.01 0.01 0.01 0.01 -0.03 0.01 12 16 -0.09 0.10 0.06 0.00 -0.01 0.01 -0.01 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.14 0.19 -0.09 15 1 -0.02 -0.02 0.08 0.07 -0.05 0.08 -0.21 0.18 -0.04 16 1 -0.13 0.08 0.04 -0.05 0.10 0.01 -0.20 0.20 -0.05 17 6 0.20 -0.37 -0.16 -0.01 0.05 -0.03 0.11 0.00 0.05 18 1 0.25 -0.05 -0.16 -0.04 -0.15 0.00 0.09 0.19 0.03 19 1 0.20 -0.39 -0.39 0.01 0.11 0.18 0.07 -0.05 -0.12 19 20 21 A A A Frequencies -- 862.8118 881.3105 902.3512 Red. masses -- 1.7947 2.9453 1.4706 Frc consts -- 0.7872 1.3478 0.7055 IR Inten -- 82.7446 5.0336 11.7404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 0.09 -0.02 0.02 0.03 -0.02 -0.06 2 6 -0.01 -0.01 0.03 0.06 -0.14 0.06 0.03 -0.01 -0.09 3 6 0.00 0.03 0.08 -0.01 -0.10 0.04 -0.02 0.00 0.07 4 6 -0.03 -0.03 0.01 0.06 0.07 0.00 0.02 0.00 -0.02 5 6 -0.02 -0.07 -0.03 0.08 0.16 -0.04 0.02 0.05 0.10 6 6 0.03 0.02 -0.05 0.02 -0.01 -0.03 -0.01 0.00 0.04 7 1 -0.05 0.03 0.15 0.18 0.09 -0.04 -0.01 0.03 0.41 8 1 0.01 -0.02 -0.19 0.23 -0.17 -0.21 -0.06 0.03 0.54 9 1 -0.11 -0.04 0.25 0.18 0.15 0.27 0.11 0.01 -0.53 10 1 -0.03 0.07 0.35 0.03 -0.07 0.20 0.04 -0.05 -0.24 11 8 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.01 12 16 -0.03 -0.01 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 13 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 -0.02 -0.02 -0.08 0.15 -0.02 -0.03 -0.02 -0.04 15 1 0.08 -0.05 0.07 -0.30 0.19 -0.10 0.09 -0.07 0.13 16 1 0.03 0.07 -0.03 -0.10 0.00 -0.01 -0.09 0.18 0.00 17 6 0.05 0.09 -0.17 -0.22 -0.01 -0.06 -0.04 0.01 -0.06 18 1 0.21 -0.51 -0.11 -0.24 -0.27 -0.02 0.08 -0.19 -0.05 19 1 0.07 0.29 0.49 -0.42 0.06 0.17 -0.11 0.07 0.13 22 23 24 A A A Frequencies -- 949.1416 971.6240 984.8599 Red. masses -- 1.5611 1.7185 1.7036 Frc consts -- 0.8286 0.9559 0.9736 IR Inten -- 8.8062 6.7499 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 -0.01 -0.01 0.09 0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.11 0.02 0.00 -0.08 -0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 0.01 0.00 0.00 0.01 -0.02 4 6 0.01 0.01 -0.04 -0.01 -0.01 0.11 -0.01 0.00 0.05 5 6 -0.02 -0.04 -0.08 0.05 0.04 -0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 0.01 0.01 0.00 -0.01 0.01 0.15 7 1 0.03 0.00 -0.24 0.05 -0.05 -0.43 -0.07 0.03 0.55 8 1 -0.03 0.02 0.47 -0.07 0.03 0.35 0.02 -0.02 -0.28 9 1 -0.08 -0.01 0.38 -0.01 0.06 0.40 -0.04 0.03 0.40 10 1 0.03 0.02 -0.46 0.04 -0.07 0.03 0.08 -0.06 -0.57 11 8 -0.01 -0.02 -0.02 0.02 0.03 0.02 0.01 0.01 0.01 12 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 14 6 0.05 0.06 0.07 -0.08 -0.08 -0.10 -0.03 -0.02 -0.03 15 1 -0.20 0.16 -0.23 0.24 -0.21 0.33 0.07 -0.06 0.10 16 1 0.13 -0.33 0.02 -0.13 0.46 -0.05 -0.03 0.14 -0.02 17 6 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.17 -0.11 -0.05 -0.01 0.00 0.00 -0.07 0.03 0.02 19 1 -0.08 0.05 0.08 -0.01 -0.01 -0.02 0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1563 1067.9106 1084.4542 Red. masses -- 1.8523 6.4556 2.4288 Frc consts -- 1.1990 4.3377 1.6829 IR Inten -- 79.9915 150.4106 78.7295 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.01 0.03 0.11 -0.01 0.02 0.03 0.00 2 6 -0.08 0.04 0.01 -0.11 0.03 -0.02 -0.02 -0.05 -0.01 3 6 0.05 -0.08 -0.06 0.08 -0.10 0.02 0.02 0.00 0.06 4 6 0.04 0.06 0.01 0.07 0.11 -0.02 0.02 0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 -0.01 -0.04 -0.01 0.01 6 6 0.02 -0.07 0.01 0.03 -0.11 0.01 0.03 -0.03 0.01 7 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 8 1 0.09 0.02 -0.08 0.21 0.00 0.05 0.11 -0.05 0.07 9 1 0.15 -0.01 -0.02 0.24 -0.06 0.00 0.08 -0.03 -0.01 10 1 -0.03 0.05 0.00 -0.11 0.21 -0.03 -0.03 0.11 -0.02 11 8 0.04 0.03 -0.02 0.04 0.04 -0.01 0.13 0.08 -0.09 12 16 -0.05 -0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 13 8 0.09 0.00 0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 14 6 -0.06 -0.04 0.02 -0.03 -0.07 0.01 -0.16 -0.10 0.14 15 1 -0.10 -0.04 0.15 -0.36 -0.05 0.34 -0.33 -0.05 0.23 16 1 0.09 0.09 -0.04 0.29 0.03 -0.12 0.20 -0.02 -0.04 17 6 0.01 -0.02 0.03 0.04 -0.01 -0.03 -0.03 0.01 -0.03 18 1 0.65 0.06 -0.12 0.10 -0.11 -0.03 -0.59 -0.06 0.11 19 1 -0.60 0.03 0.04 -0.20 0.03 0.10 0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1103.9342 1131.2979 1150.4658 Red. masses -- 2.4928 1.2976 1.4232 Frc consts -- 1.7898 0.9785 1.1098 IR Inten -- 7.0306 20.4264 8.3416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 -0.01 2 6 0.08 -0.03 0.03 0.01 -0.01 0.00 0.06 0.04 0.01 3 6 -0.02 0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 4 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 0.01 6 6 0.02 0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 -0.01 7 1 0.15 0.12 0.00 0.03 0.01 0.00 0.26 0.51 0.00 8 1 -0.43 0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 9 1 -0.39 0.06 -0.07 -0.18 0.02 -0.03 0.46 -0.13 0.06 10 1 0.12 -0.15 0.02 -0.01 0.05 -0.01 0.08 -0.42 0.04 11 8 0.10 0.04 -0.08 -0.04 0.01 0.09 0.01 0.01 0.00 12 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 -0.04 0.12 0.03 0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.20 0.02 0.03 -0.48 -0.01 0.34 -0.07 -0.02 0.08 16 1 0.08 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 17 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.50 -0.01 -0.11 -0.04 0.03 0.01 0.12 -0.02 -0.03 19 1 -0.34 -0.01 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8512 1200.0247 1236.7891 Red. masses -- 1.4206 1.1320 1.2295 Frc consts -- 1.1201 0.9604 1.1081 IR Inten -- 9.0932 54.9543 25.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 0.01 0.04 -0.01 0.01 3 6 0.02 0.07 -0.01 -0.02 0.00 -0.02 -0.06 0.02 -0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 7 1 0.29 0.37 0.01 -0.04 -0.08 0.00 -0.20 -0.28 -0.01 8 1 -0.39 -0.04 -0.05 0.20 -0.03 0.00 0.37 -0.05 0.04 9 1 0.32 -0.10 0.05 -0.05 0.01 -0.01 0.30 -0.02 0.04 10 1 -0.23 0.59 -0.07 -0.03 0.08 -0.01 -0.22 0.50 -0.06 11 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.05 -0.01 0.00 0.01 -0.01 -0.03 0.01 0.01 15 1 0.15 -0.07 0.03 0.01 -0.01 0.03 -0.03 0.01 -0.02 16 1 -0.03 0.00 0.02 0.00 -0.02 -0.01 0.06 0.00 -0.03 17 6 -0.05 -0.03 0.00 -0.06 0.06 0.04 -0.03 -0.02 -0.01 18 1 0.02 -0.08 -0.01 0.37 -0.57 -0.02 0.26 0.33 -0.09 19 1 -0.14 -0.05 -0.10 0.34 -0.19 -0.56 0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9109 1265.1200 1268.6017 Red. masses -- 1.2909 1.2149 1.1298 Frc consts -- 1.1806 1.1456 1.0713 IR Inten -- 29.9810 18.1568 26.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 -0.02 0.03 -0.01 0.02 0.01 -0.02 0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.34 -0.42 -0.01 -0.05 -0.03 0.00 -0.02 0.00 0.00 8 1 0.07 -0.01 0.01 0.17 0.00 0.03 -0.01 0.02 0.00 9 1 0.28 -0.04 0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 0.20 -0.02 -0.07 0.12 -0.02 11 8 0.00 -0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 -0.01 0.02 0.05 0.01 -0.04 0.04 -0.06 0.03 15 1 0.27 -0.05 -0.05 -0.40 -0.03 0.47 -0.45 0.17 -0.48 16 1 0.27 -0.11 -0.10 -0.50 -0.27 0.21 -0.06 0.67 0.03 17 6 0.02 0.00 0.00 0.05 0.01 0.01 0.04 0.02 0.01 18 1 -0.31 -0.27 0.09 -0.18 -0.11 0.06 -0.10 -0.13 0.04 19 1 -0.45 -0.04 -0.21 -0.28 -0.01 -0.09 -0.14 -0.01 -0.10 37 38 39 A A A Frequencies -- 1272.9285 1294.1708 1354.1264 Red. masses -- 1.8464 1.5724 4.1430 Frc consts -- 1.7627 1.5517 4.4759 IR Inten -- 24.2755 39.6767 5.3207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 0.04 4 6 -0.05 0.16 -0.01 -0.09 0.03 0.00 0.20 -0.03 0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 7 1 -0.01 -0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 8 1 0.65 -0.12 0.09 -0.34 0.01 -0.04 -0.44 0.15 -0.07 9 1 -0.63 0.05 -0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 10 1 0.05 -0.08 0.01 0.17 -0.33 0.04 -0.23 0.09 -0.03 11 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 -0.09 0.00 0.12 -0.05 -0.02 -0.09 0.06 -0.02 15 1 0.03 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 16 1 0.00 0.15 0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 17 6 -0.09 -0.06 -0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.03 18 1 0.05 0.14 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.17 -0.05 0.03 40 41 42 A A A Frequencies -- 1490.1740 1532.3452 1638.7750 Red. masses -- 4.9343 5.0442 10.4079 Frc consts -- 6.4558 6.9783 16.4684 IR Inten -- 14.7249 38.8873 4.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 0.02 -0.01 0.19 -0.01 0.07 0.33 -0.01 2 6 -0.04 -0.18 0.01 0.21 -0.07 0.03 0.13 -0.19 0.03 3 6 -0.23 0.11 -0.04 -0.25 -0.20 -0.03 -0.13 0.47 -0.05 4 6 0.26 0.04 0.03 -0.16 0.23 -0.03 -0.05 -0.38 0.02 5 6 -0.03 -0.18 0.01 0.21 0.02 0.02 -0.15 0.21 -0.03 6 6 -0.19 0.18 -0.03 -0.06 -0.18 0.01 0.16 -0.45 0.05 7 1 -0.23 -0.47 0.00 -0.20 -0.13 -0.02 -0.11 -0.02 -0.01 8 1 -0.04 -0.15 0.00 -0.49 0.01 -0.06 -0.03 -0.08 0.00 9 1 0.04 -0.16 0.01 -0.46 0.10 -0.06 0.09 0.09 0.00 10 1 0.13 -0.52 0.05 -0.16 0.15 -0.03 -0.07 0.12 -0.02 11 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.02 -0.01 0.04 -0.06 0.02 0.00 0.03 0.00 15 1 0.07 -0.01 -0.04 0.15 -0.05 0.03 -0.17 0.03 -0.02 16 1 -0.02 0.08 0.00 0.08 -0.06 -0.03 -0.04 0.00 0.02 17 6 0.08 0.00 0.01 0.09 0.06 0.01 0.01 -0.03 0.01 18 1 0.01 0.04 0.00 0.08 0.01 -0.02 -0.03 0.04 0.01 19 1 -0.12 0.01 0.00 0.13 0.03 0.03 -0.23 0.01 -0.04 43 44 45 A A A Frequencies -- 1649.8777 2652.9277 2655.3861 Red. masses -- 10.9583 1.0842 1.0857 Frc consts -- 17.5751 4.4960 4.5102 IR Inten -- 16.7637 69.3609 86.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.06 0.02 0.00 0.01 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 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.01 0.01 0.02 0.03 -0.03 -0.04 -0.06 15 1 -0.12 0.02 0.01 -0.03 -0.21 -0.04 0.09 0.53 0.10 16 1 0.02 -0.07 -0.02 -0.12 0.01 -0.29 0.28 -0.01 0.69 17 6 -0.03 -0.01 -0.01 -0.01 0.04 -0.07 0.00 0.02 -0.03 18 1 -0.04 -0.02 0.03 0.16 0.08 0.72 0.07 0.03 0.30 19 1 0.01 0.00 -0.02 -0.04 -0.52 0.15 -0.02 -0.22 0.06 46 47 48 A A A Frequencies -- 2719.9655 2734.2376 2747.4202 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6263 4.7569 IR Inten -- 60.5482 89.7417 14.1186 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 -0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 8 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 9 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.76 0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 16 1 -0.23 -0.03 -0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.04 0.12 0.02 0.57 0.01 0.00 0.03 19 1 0.00 0.06 -0.02 0.04 0.75 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0886 2757.7756 2766.7503 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.5494 213.2145 135.9841 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.48 0.36 -0.09 -0.15 0.11 -0.03 0.41 -0.31 0.07 8 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 9 1 0.09 0.69 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 10 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.082432620.893683181.04789 X 0.99998 -0.00026 0.00616 Y 0.00032 0.99996 -0.00942 Z -0.00616 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): 2.42546 0.68860 0.56734 Zero-point vibrational energy 356049.4 (Joules/Mol) 85.09786 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.38 166.55 211.72 340.63 389.70 (Kelvin) 426.71 490.81 505.63 620.34 641.23 674.29 803.31 832.33 925.84 995.93 1069.02 1148.74 1195.65 1241.39 1268.01 1298.28 1365.60 1397.95 1416.99 1508.06 1536.48 1560.29 1588.31 1627.68 1655.26 1664.45 1726.57 1779.46 1792.59 1820.22 1825.23 1831.46 1862.02 1948.28 2144.03 2204.70 2357.83 2373.80 3816.97 3820.50 3913.42 3933.95 3952.92 3959.64 3967.82 3980.73 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100424 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.540 95.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.334 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.170 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.784 1.827 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 1.121 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643115D-46 -46.191711 -106.360346 Total V=0 0.153243D+17 16.185379 37.268214 Vib (Bot) 0.842574D-60 -60.074392 -138.326400 Vib (Bot) 1 0.448259D+01 0.651529 1.500200 Vib (Bot) 2 0.176712D+01 0.247265 0.569348 Vib (Bot) 3 0.137908D+01 0.139590 0.321419 Vib (Bot) 4 0.829427D+00 -0.081222 -0.187020 Vib (Bot) 5 0.713210D+00 -0.146783 -0.337979 Vib (Bot) 6 0.642462D+00 -0.192152 -0.442447 Vib (Bot) 7 0.543927D+00 -0.264459 -0.608940 Vib (Bot) 8 0.524512D+00 -0.280245 -0.645287 Vib (Bot) 9 0.403754D+00 -0.393884 -0.906951 Vib (Bot) 10 0.386129D+00 -0.413268 -0.951584 Vib (Bot) 11 0.360317D+00 -0.443315 -1.020770 Vib (Bot) 12 0.278822D+00 -0.554673 -1.277181 Vib (Bot) 13 0.263805D+00 -0.578717 -1.332544 Vib (V=0) 0.200770D+03 2.302699 5.302159 Vib (V=0) 1 0.501039D+01 0.699871 1.611513 Vib (V=0) 2 0.233649D+01 0.368564 0.848650 Vib (V=0) 3 0.196693D+01 0.293788 0.676472 Vib (V=0) 4 0.146848D+01 0.166867 0.384226 Vib (V=0) 5 0.137102D+01 0.137042 0.315552 Vib (V=0) 6 0.131410D+01 0.118628 0.273151 Vib (V=0) 7 0.123882D+01 0.093009 0.214160 Vib (V=0) 8 0.122465D+01 0.088011 0.202652 Vib (V=0) 9 0.114266D+01 0.057919 0.133362 Vib (V=0) 10 0.113174D+01 0.053747 0.123756 Vib (V=0) 11 0.111630D+01 0.047782 0.110022 Vib (V=0) 12 0.107249D+01 0.030392 0.069981 Vib (V=0) 13 0.106533D+01 0.027482 0.063281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027580 -0.000014248 -0.000001076 2 6 -0.000022290 -0.000019198 0.000003848 3 6 0.000022309 0.000045314 0.000017655 4 6 -0.000043221 -0.000056461 0.000006930 5 6 -0.000011336 -0.000007003 0.000000235 6 6 -0.000002071 0.000023812 0.000001001 7 1 -0.000004230 0.000000773 -0.000001262 8 1 0.000001985 0.000003041 -0.000000464 9 1 0.000003977 0.000001622 -0.000004716 10 1 -0.000000751 -0.000003235 -0.000001540 11 8 -0.000042698 -0.000005858 0.000069334 12 16 0.000065229 0.000046787 -0.000007935 13 8 -0.000028778 0.000000703 -0.000031070 14 6 0.000094844 0.000037139 -0.000111659 15 1 -0.000007112 0.000002308 0.000028069 16 1 -0.000009447 -0.000008037 0.000009116 17 6 -0.000046027 -0.000024104 0.000037473 18 1 0.000003390 -0.000016706 -0.000015469 19 1 -0.000001353 -0.000006647 0.000001529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111659 RMS 0.000030842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067840 RMS 0.000013583 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 0.03748 0.04167 0.04468 Eigenvalues --- 0.06089 0.07071 0.08308 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11842 Eigenvalues --- 0.14167 0.14530 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19380 0.21233 0.24579 0.25087 Eigenvalues --- 0.25231 0.25792 0.26355 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33871 0.38442 0.40288 Eigenvalues --- 0.48151 0.49188 0.52695 0.53126 0.53608 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 64.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051950 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00001 0.00000 -0.00008 -0.00008 2.63724 R2 2.64460 0.00002 0.00000 0.00009 0.00009 2.64469 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65579 0.00002 0.00000 0.00011 0.00011 2.65590 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66188 -0.00002 0.00000 -0.00010 -0.00010 2.66178 R7 2.80363 -0.00001 0.00000 -0.00004 -0.00004 2.80359 R8 2.64717 0.00000 0.00000 0.00002 0.00002 2.64719 R9 2.83871 0.00005 0.00000 0.00017 0.00017 2.83888 R10 2.63831 -0.00001 0.00000 -0.00006 -0.00006 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17306 0.00000 0.00000 0.00007 0.00007 3.17314 R14 2.70790 -0.00007 0.00000 -0.00035 -0.00035 2.70755 R15 2.76850 -0.00004 0.00000 -0.00013 -0.00013 2.76838 R16 3.47951 0.00006 0.00000 0.00034 0.00034 3.47985 R17 2.09528 0.00000 0.00000 -0.00003 -0.00003 2.09525 R18 2.09193 0.00000 0.00000 0.00008 0.00008 2.09201 R19 2.10325 -0.00001 0.00000 -0.00012 -0.00012 2.10314 R20 2.08981 0.00000 0.00000 0.00003 0.00003 2.08984 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A2 2.09218 0.00000 0.00000 0.00006 0.00006 2.09224 A3 2.09288 0.00000 0.00000 -0.00008 -0.00008 2.09280 A4 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08981 0.00000 0.00000 0.00006 0.00006 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08231 0.00000 0.00000 -0.00005 -0.00005 2.08226 A8 2.09670 -0.00001 0.00000 -0.00010 -0.00010 2.09660 A9 2.10375 0.00002 0.00000 0.00016 0.00016 2.10391 A10 2.09500 0.00001 0.00000 0.00010 0.00010 2.09510 A11 2.08077 -0.00002 0.00000 -0.00020 -0.00020 2.08057 A12 2.10674 0.00001 0.00000 0.00010 0.00010 2.10684 A13 2.09848 0.00000 0.00000 -0.00005 -0.00005 2.09843 A14 2.09338 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09132 0.00001 0.00000 0.00009 0.00009 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09535 0.00000 0.00000 -0.00006 -0.00006 2.09528 A18 2.09517 0.00000 0.00000 0.00006 0.00006 2.09523 A19 2.08407 0.00002 0.00000 0.00006 0.00006 2.08414 A20 1.91216 -0.00001 0.00000 -0.00011 -0.00011 1.91205 A21 1.77649 -0.00002 0.00000 -0.00003 -0.00003 1.77646 A22 1.80173 0.00002 0.00000 0.00015 0.00015 1.80188 A23 1.90091 0.00002 0.00000 0.00014 0.00014 1.90105 A24 1.97782 0.00000 0.00000 0.00005 0.00005 1.97787 A25 1.96515 -0.00002 0.00000 -0.00039 -0.00039 1.96476 A26 1.79429 0.00001 0.00000 0.00037 0.00037 1.79466 A27 1.91517 0.00001 0.00000 0.00013 0.00013 1.91530 A28 1.90247 0.00000 0.00000 -0.00023 -0.00023 1.90223 A29 1.98118 0.00000 0.00000 -0.00001 -0.00001 1.98117 A30 1.91794 0.00001 0.00000 0.00022 0.00022 1.91816 A31 1.96194 -0.00001 0.00000 -0.00009 -0.00009 1.96184 A32 1.89502 0.00000 0.00000 0.00009 0.00009 1.89511 A33 1.87190 0.00001 0.00000 -0.00010 -0.00010 1.87180 A34 1.82841 -0.00001 0.00000 -0.00012 -0.00012 1.82830 D1 0.00435 0.00000 0.00000 0.00001 0.00001 0.00436 D2 3.13713 0.00000 0.00000 0.00011 0.00011 3.13724 D3 -3.13568 0.00000 0.00000 -0.00006 -0.00006 -3.13574 D4 -0.00290 0.00000 0.00000 0.00004 0.00004 -0.00286 D5 0.01104 0.00000 0.00000 -0.00016 -0.00016 0.01087 D6 -3.13648 0.00000 0.00000 -0.00017 -0.00017 -3.13665 D7 -3.13212 0.00000 0.00000 -0.00009 -0.00009 -3.13221 D8 0.00355 0.00000 0.00000 -0.00010 -0.00010 0.00345 D9 -0.01725 0.00000 0.00000 0.00026 0.00026 -0.01700 D10 3.09299 0.00000 0.00000 0.00057 0.00057 3.09356 D11 3.13318 0.00000 0.00000 0.00015 0.00015 3.13333 D12 -0.03976 0.00000 0.00000 0.00046 0.00046 -0.03930 D13 0.01492 0.00000 0.00000 -0.00036 -0.00036 0.01456 D14 -3.08760 0.00000 0.00000 -0.00045 -0.00045 -3.08805 D15 -3.09520 0.00000 0.00000 -0.00067 -0.00067 -3.09587 D16 0.08546 0.00000 0.00000 -0.00076 -0.00076 0.08471 D17 2.46492 0.00000 0.00000 0.00010 0.00010 2.46502 D18 -1.69256 0.00001 0.00000 0.00038 0.00038 -1.69218 D19 0.33637 0.00000 0.00000 0.00032 0.00032 0.33669 D20 -0.70841 0.00001 0.00000 0.00042 0.00042 -0.70799 D21 1.41730 0.00001 0.00000 0.00070 0.00070 1.41800 D22 -2.83696 0.00000 0.00000 0.00064 0.00064 -2.83632 D23 0.00031 0.00000 0.00000 0.00020 0.00020 0.00051 D24 -3.13916 0.00000 0.00000 0.00030 0.00030 -3.13886 D25 3.10224 0.00000 0.00000 0.00028 0.00028 3.10252 D26 -0.03723 0.00000 0.00000 0.00038 0.00038 -0.03685 D27 0.83938 0.00000 0.00000 0.00059 0.00059 0.83997 D28 2.82481 0.00002 0.00000 0.00116 0.00116 2.82597 D29 -1.28900 -0.00001 0.00000 0.00058 0.00058 -1.28842 D30 -2.26287 0.00000 0.00000 0.00051 0.00051 -2.26237 D31 -0.27744 0.00002 0.00000 0.00107 0.00107 -0.27637 D32 1.89194 0.00000 0.00000 0.00049 0.00049 1.89243 D33 -0.01335 0.00000 0.00000 0.00006 0.00006 -0.01328 D34 3.13417 0.00000 0.00000 0.00006 0.00006 3.13424 D35 3.12612 0.00000 0.00000 -0.00003 -0.00003 3.12609 D36 -0.00954 0.00000 0.00000 -0.00003 -0.00003 -0.00957 D37 -1.43273 -0.00001 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 19:38:36 2017.