Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7748. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_produ ct_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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 -2.73632 1.0199 0. C -1.50996 0.71849 0.5935 C -0.47353 1.66914 0.59146 C -0.67652 2.92436 -0.0167 C -1.91184 3.21408 -0.6132 C -2.94112 2.26878 -0.5988 H -3.5349 0.28167 0.00097 H -1.35359 -0.25646 1.05181 H -2.07145 4.17811 -1.09446 H -3.89999 2.4996 -1.05965 O 1.73561 3.42375 -0.23846 S 2.12513 1.80423 -0.08668 O 1.81258 1.01876 -1.2715 C 0.41347 3.95197 -0.0305 H 0.29738 4.68308 -0.8539 H 0.4711 4.49126 0.93432 C 0.85594 1.35645 1.17314 H 1.04904 1.93586 2.09487 H 0.96491 0.29187 1.44375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4095 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4021 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4981 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3976 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6726 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4389 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4555 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8435 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1072 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1068 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1057 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1038 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.209 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8918 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.8991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0699 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9189 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0096 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7663 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.1343 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 119.0548 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6358 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.6678 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 119.6963 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3141 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9979 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.6875 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0013 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9361 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0609 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 123.8025 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 113.4942 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.867 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 106.1039 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 114.7135 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 112.5496 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.3509 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 103.3716 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 104.8936 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3894 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 107.3156 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 111.8805 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.8074 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.7936 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 109.5016 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.4859 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0442 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5871 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8413 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.2984 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.533 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9377 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.3525 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1768 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2574 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -177.8079 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.285 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 1.7345 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0719 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 179.9963 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 177.6734 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -2.4022 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 129.3972 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -111.3374 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 8.704 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -48.1704 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 71.095 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -168.8636 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.4167 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.3263 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -179.5084 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 0.7486 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 38.6578 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 156.4819 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -80.2694 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -141.4179 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -23.5938 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 99.6549 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7202 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7511 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.0236 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5051 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 82.2071 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -29.2245 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -15.2807 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -138.1901 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 107.2074 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 58.8762 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -62.3517 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) -178.3613 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -58.4318 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) -179.6596 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 64.3308 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -2.736318 1.019900 0.000000 2 6 0 -1.509956 0.718487 0.593496 3 6 0 -0.473525 1.669139 0.591455 4 6 0 -0.676520 2.924364 -0.016699 5 6 0 -1.911838 3.214083 -0.613196 6 6 0 -2.941117 2.268778 -0.598802 7 1 0 -3.534901 0.281674 0.000969 8 1 0 -1.353591 -0.256463 1.051806 9 1 0 -2.071447 4.178108 -1.094457 10 1 0 -3.899987 2.499600 -1.059647 11 8 0 1.735613 3.423750 -0.238459 12 16 0 2.125127 1.804227 -0.086681 13 8 0 1.812582 1.018760 -1.271500 14 6 0 0.413475 3.951972 -0.030496 15 1 0 0.297376 4.683075 -0.853904 16 1 0 0.471100 4.491262 0.934323 17 6 0 0.855944 1.356445 1.173138 18 1 0 1.049045 1.935857 2.094867 19 1 0 0.964915 0.291872 1.443750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.427254 1.406390 0.000000 4 C 2.805357 2.435744 1.409485 0.000000 5 C 2.422853 2.801002 2.430387 1.402054 0.000000 6 C 1.400072 2.423468 2.804512 2.428381 1.397578 7 H 1.087526 2.154599 3.412588 3.892874 3.407426 8 H 2.155767 1.088589 2.166652 3.423126 3.889545 9 H 3.407956 3.890172 3.419149 2.163159 1.089234 10 H 2.160206 3.408444 3.893128 3.414514 2.159292 11 O 5.082669 4.306311 2.940699 2.473247 3.672640 12 S 4.925072 3.854257 2.689072 3.018084 4.308364 13 O 4.723262 3.821993 3.019914 3.376608 4.373112 14 C 4.303391 3.813709 2.526840 1.498085 2.508207 15 H 4.832319 4.591228 3.430330 2.177717 2.663926 16 H 4.817763 4.274877 2.995706 2.162555 3.115188 17 C 3.793924 2.518027 1.484460 2.494500 3.781855 18 H 4.422264 3.206960 2.156294 2.900592 4.211211 19 H 4.039005 2.651399 2.166190 3.428882 4.587598 6 7 8 9 10 6 C 0.000000 7 H 2.158909 0.000000 8 H 3.409045 2.480315 0.000000 9 H 2.155816 4.303935 4.978673 0.000000 10 H 1.088618 2.485436 4.305607 2.482370 0.000000 11 O 4.830695 6.140707 4.975131 3.974355 5.769609 12 S 5.113209 5.861891 4.200485 4.925663 6.142655 13 O 4.961121 5.545994 4.128995 5.009841 5.905185 14 C 3.795972 5.390895 4.690930 2.712561 4.666314 15 H 4.047437 5.898261 5.545851 2.433964 4.735794 16 H 4.351222 5.885561 5.087651 3.267806 5.200869 17 C 4.288332 4.669971 2.738291 4.655469 5.376896 18 H 4.825773 5.304082 3.415685 4.993691 5.895904 19 H 4.830866 4.725470 2.414490 5.546604 5.899859 11 12 13 14 15 11 O 0.000000 12 S 1.672606 0.000000 13 O 2.618602 1.455486 0.000000 14 C 1.438859 2.746947 3.478696 0.000000 15 H 2.008282 3.495293 3.987159 1.107245 0.000000 16 H 2.028298 3.316385 4.327066 1.106811 1.806856 17 C 2.653333 1.843496 2.646780 2.895043 3.935399 18 H 2.851247 2.436069 3.571622 2.997639 4.099691 19 H 3.637645 2.444489 2.935896 3.984196 5.000749 16 17 18 19 16 H 0.000000 17 C 3.167367 0.000000 18 H 2.865480 1.105708 0.000000 19 H 4.258902 1.103821 1.770231 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 2.791600 -0.935215 0.163660 2 6 0 1.582021 -1.419723 -0.335559 3 6 0 0.499805 -0.543591 -0.533383 4 6 0 0.640053 0.823558 -0.220521 5 6 0 1.859154 1.297777 0.284122 6 6 0 2.933970 0.423766 0.468791 7 1 0 3.625744 -1.615739 0.317946 8 1 0 1.474382 -2.478427 -0.564876 9 1 0 1.970560 2.351087 0.538204 10 1 0 3.879959 0.797165 0.857076 11 8 0 -1.793975 1.242342 -0.089852 12 16 0 -2.102759 -0.387423 0.124931 13 8 0 -1.752439 -0.874529 1.450994 14 6 0 -0.499477 1.774652 -0.423372 15 1 0 -0.420207 2.674885 0.216385 16 1 0 -0.583138 2.083129 -1.483029 17 6 0 -0.812203 -1.041457 -1.017514 18 1 0 -1.033187 -0.690907 -2.042635 19 1 0 -0.868184 -2.143529 -1.044446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9440696 0.7988554 0.6659670 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.275359703821 -1.767299493360 0.309272972114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.989585983550 -2.682888493081 -0.634115005504 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 0.944495094297 -1.027238394917 -1.007948706029 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 1.209524994916 1.556298350659 -0.416724466750 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 3.513292703711 2.452442306787 0.536912626602 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 5.544398887576 0.800802245556 0.885885874165 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 6.851663611923 -3.053303607123 0.600830127036 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 2.786178637636 -4.683548508920 -1.067460280329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.723818331288 4.442910137850 1.017058639099 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 7.332060581240 1.506423114101 1.619638600441 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 -3.390122208975 2.347686289163 -0.169795189818 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 -3.973639172096 -0.732122765797 0.236086192990 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 -3.311630224780 -1.652620650273 2.741981306588 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 -0.943874633543 3.353606190568 -0.800057514106 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 -0.794076611594 5.054799238301 0.408907847456 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 -1.101971571609 3.936543665187 -2.802518752329 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 -1.534842157373 -1.968068984111 -1.922823681989 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 -1.952440036153 -1.305624554494 -3.860020046973 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 -1.640630180894 -4.050682711881 -1.973716747418 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 344.7860104956 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) = -0.768816724778E-01 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 0.9978 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 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= 57 RMS=1.28D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.83D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=8.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.51D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.99D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.14D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16097 -1.10309 -1.06705 -0.99750 -0.98154 Alpha occ. eigenvalues -- -0.91875 -0.86585 -0.80643 -0.78372 -0.70611 Alpha occ. eigenvalues -- -0.64857 -0.61459 -0.60815 -0.58064 -0.56251 Alpha occ. eigenvalues -- -0.54760 -0.52813 -0.52416 -0.51473 -0.49032 Alpha occ. eigenvalues -- -0.47713 -0.46804 -0.44745 -0.44040 -0.40658 Alpha occ. eigenvalues -- -0.39876 -0.35883 -0.35283 -0.32251 Alpha virt. eigenvalues -- -0.00020 0.00431 0.01193 0.03129 0.05242 Alpha virt. eigenvalues -- 0.08989 0.11634 0.12464 0.13864 0.16102 Alpha virt. eigenvalues -- 0.16970 0.17461 0.17889 0.18093 0.18857 Alpha virt. eigenvalues -- 0.19364 0.20055 0.20252 0.21004 0.21170 Alpha virt. eigenvalues -- 0.21714 0.22111 0.22300 0.22419 0.22750 Alpha virt. eigenvalues -- 0.23891 0.24275 0.27587 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16097 -1.10309 -1.06705 -0.99750 -0.98154 1 1 C 1S 0.03889 0.30682 -0.21721 -0.11422 0.36792 2 1PX -0.02177 -0.09291 0.04492 -0.05761 -0.03469 3 1PY 0.00991 0.07453 -0.04147 -0.10331 -0.00369 4 1PZ -0.00475 -0.01800 0.00762 -0.03882 -0.01313 5 2 C 1S 0.07704 0.31406 -0.18035 0.20337 0.26446 6 1PX -0.03199 0.00486 -0.03702 -0.14684 0.11198 7 1PY 0.03099 0.12129 -0.04720 0.00745 0.00342 8 1PZ -0.00074 0.02269 -0.02132 -0.04835 0.03842 9 3 C 1S 0.19543 0.34806 -0.04966 0.39383 -0.07622 10 1PX -0.05691 0.09554 -0.09243 -0.09229 0.08051 11 1PY 0.01975 0.05822 0.05071 -0.10932 -0.15482 12 1PZ 0.00930 0.03590 -0.02219 -0.05225 0.00220 13 4 C 1S 0.15449 0.38226 0.05874 -0.04285 -0.39303 14 1PX -0.04278 0.06768 -0.14373 -0.09112 0.02485 15 1PY -0.03938 -0.05787 0.06720 -0.17084 -0.09641 16 1PZ -0.00781 0.00794 -0.02481 -0.06903 0.00493 17 5 C 1S 0.05690 0.33670 -0.11468 -0.30408 -0.20760 18 1PX -0.02445 -0.03080 -0.05764 -0.04734 0.15551 19 1PY -0.02277 -0.11353 0.06462 0.02611 -0.04663 20 1PZ -0.01023 -0.03423 -0.00398 -0.01104 0.04694 21 6 C 1S 0.03570 0.30903 -0.20174 -0.30212 0.16487 22 1PX -0.02040 -0.10859 0.04296 0.04782 0.04388 23 1PY -0.00544 -0.03710 0.03789 -0.03172 -0.14312 24 1PZ -0.00736 -0.04367 0.02209 0.00966 -0.01229 25 7 H 1S 0.00839 0.08752 -0.07115 -0.04427 0.15512 26 8 H 1S 0.02613 0.08998 -0.05729 0.10452 0.10924 27 9 H 1S 0.01610 0.10207 -0.02403 -0.13120 -0.10587 28 10 H 1S 0.00738 0.08770 -0.06517 -0.12163 0.06727 29 11 O 1S 0.27520 0.07415 0.61731 -0.20117 0.43671 30 1PX 0.06402 0.06742 0.18281 -0.05381 -0.06181 31 1PY -0.12690 0.03404 -0.00671 -0.04061 -0.10298 32 1PZ 0.01505 -0.02854 -0.05586 -0.01090 0.01444 33 12 S 1S 0.57340 -0.16755 -0.03619 0.01940 0.08918 34 1PX 0.18466 -0.00763 0.02610 0.06342 -0.00745 35 1PY -0.01316 0.05070 0.18675 -0.04751 0.14696 36 1PZ 0.17053 -0.13047 -0.16493 -0.16256 -0.04812 37 1D 0 0.04202 -0.02636 -0.03669 -0.01716 -0.02010 38 1D+1 0.01032 -0.01342 -0.01755 -0.02322 -0.00340 39 1D-1 -0.03717 0.01906 0.01508 0.02169 -0.00072 40 1D+2 -0.01435 0.00632 -0.01030 0.01168 -0.02374 41 1D-2 -0.00651 0.00622 0.01705 -0.00793 0.00782 42 13 O 1S 0.48566 -0.26887 -0.31397 -0.22444 -0.11438 43 1PX -0.03965 0.03376 0.03737 0.03430 0.00341 44 1PY 0.10033 -0.03984 -0.01757 -0.03613 0.01479 45 1PZ -0.25663 0.10945 0.10339 0.03634 0.01898 46 14 C 1S 0.13434 0.18845 0.35665 -0.14769 -0.27783 47 1PX -0.02906 0.03977 -0.14504 0.02977 -0.20267 48 1PY -0.07381 -0.05130 -0.07896 -0.02268 -0.00326 49 1PZ 0.01817 0.00999 0.03089 -0.03512 0.01411 50 15 H 1S 0.03888 0.07156 0.12917 -0.08515 -0.12913 51 16 H 1S 0.04663 0.07338 0.13852 -0.05132 -0.12180 52 17 C 1S 0.23662 0.08468 0.03667 0.44537 -0.04252 53 1PX -0.02101 0.08321 -0.01011 0.09750 -0.02689 54 1PY 0.05372 0.02760 0.04271 0.01385 -0.02304 55 1PZ 0.08289 -0.00176 -0.01362 0.01556 -0.00165 56 18 H 1S 0.08219 0.03956 0.03273 0.18585 -0.02011 57 19 H 1S 0.08357 0.02760 -0.00545 0.19396 -0.00635 6 7 8 9 10 O O O O O Eigenvalues -- -0.91875 -0.86585 -0.80643 -0.78372 -0.70611 1 1 C 1S 0.17837 0.27229 0.25946 -0.04344 0.21172 2 1PX -0.10006 0.14057 0.03307 -0.15515 0.07474 3 1PY -0.15647 0.06876 -0.09490 -0.21818 -0.12595 4 1PZ -0.06442 0.05946 -0.00657 -0.09269 -0.00295 5 2 C 1S 0.34160 -0.13218 -0.05425 0.31582 -0.15008 6 1PX 0.05818 0.13139 0.22552 0.06886 0.21355 7 1PY -0.00287 -0.06405 0.00365 -0.18349 -0.01671 8 1PZ 0.01634 0.03204 0.08072 -0.00996 0.05735 9 3 C 1S 0.06375 -0.19513 -0.15323 -0.25877 -0.12472 10 1PX 0.14874 -0.19249 -0.00016 0.07486 -0.11596 11 1PY -0.04127 -0.06920 0.21407 -0.25346 0.12703 12 1PZ 0.03338 -0.07950 0.05884 -0.01462 -0.05303 13 4 C 1S 0.02412 -0.18677 0.24188 -0.13010 0.16675 14 1PX -0.13215 -0.16772 -0.06754 0.14500 0.14610 15 1PY 0.01620 0.14225 0.06362 0.30271 0.05058 16 1PZ -0.04601 -0.03968 -0.01625 0.10887 0.06230 17 5 C 1S -0.31015 -0.13633 -0.13872 0.30898 0.10599 18 1PX -0.11546 0.12952 -0.20746 -0.04692 -0.23704 19 1PY 0.02919 0.01957 -0.00590 0.18080 0.02329 20 1PZ -0.03284 0.04495 -0.07218 0.01984 -0.07365 21 6 C 1S -0.27631 0.26031 -0.16875 -0.19345 -0.20542 22 1PX 0.04452 0.12100 0.02720 -0.12264 -0.07987 23 1PY -0.15030 -0.12134 -0.20288 0.16572 -0.14237 24 1PZ -0.01431 0.01615 -0.03016 -0.00807 -0.05390 25 7 H 1S 0.08700 0.16480 0.16499 -0.01642 0.18203 26 8 H 1S 0.15062 -0.03267 -0.05065 0.24628 -0.07761 27 9 H 1S -0.13452 -0.03446 -0.08909 0.24389 0.03626 28 10 H 1S -0.13455 0.15695 -0.10867 -0.11752 -0.17983 29 11 O 1S -0.04210 -0.23865 -0.19719 -0.02120 0.20408 30 1PX 0.15063 0.15652 -0.10768 -0.03402 -0.04686 31 1PY 0.19921 0.14551 -0.28737 -0.02321 0.10100 32 1PZ -0.02943 -0.07680 0.04289 0.01056 0.01505 33 12 S 1S -0.22000 0.01151 0.34968 0.16525 -0.29480 34 1PX -0.05177 0.06522 0.01780 -0.00377 0.00297 35 1PY -0.07635 -0.17033 0.10609 -0.02485 -0.03082 36 1PZ 0.17707 -0.08888 -0.10391 -0.06598 -0.00667 37 1D 0 0.02724 0.01444 -0.02211 -0.00251 0.00688 38 1D+1 0.02350 -0.01561 -0.01109 -0.00696 -0.00527 39 1D-1 -0.01695 0.01494 0.00697 0.00908 0.00450 40 1D+2 0.01381 0.02779 -0.01650 -0.00590 -0.00292 41 1D-2 0.00145 -0.01203 0.00814 -0.00591 -0.00656 42 13 O 1S 0.29040 -0.02973 -0.32017 -0.13350 0.29676 43 1PX -0.02108 0.01637 -0.00842 -0.01276 0.03498 44 1PY 0.00010 -0.04105 0.05260 0.00142 -0.07492 45 1PZ 0.00027 -0.01985 -0.07961 -0.05097 0.16067 46 14 C 1S 0.30653 0.31646 0.02112 0.07590 -0.20015 47 1PX -0.03234 -0.01807 0.23756 0.03945 -0.01053 48 1PY 0.03853 0.08548 -0.07591 0.12836 -0.10209 49 1PZ -0.00322 -0.04590 -0.02311 0.02468 0.08380 50 15 H 1S 0.14461 0.15965 -0.02190 0.11008 -0.11422 51 16 H 1S 0.14149 0.17807 0.00150 0.04090 -0.15932 52 17 C 1S -0.26204 0.32645 -0.13085 0.09555 0.24785 53 1PX 0.08276 -0.08317 -0.17093 -0.13788 -0.02821 54 1PY -0.02444 -0.03718 0.10642 -0.12541 -0.08228 55 1PZ 0.00101 -0.04504 0.05979 -0.02683 -0.19765 56 18 H 1S -0.12945 0.17429 -0.05277 0.05193 0.21267 57 19 H 1S -0.10290 0.16941 -0.11746 0.12395 0.16772 11 12 13 14 15 O O O O O Eigenvalues -- -0.64857 -0.61459 -0.60815 -0.58064 -0.56251 1 1 C 1S 0.01514 0.05202 0.03616 0.15988 0.07231 2 1PX 0.21870 0.08887 0.18403 0.17032 -0.25953 3 1PY -0.14230 -0.23451 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1.04729 23 1PY 0.98915 24 1PZ 1.02549 25 7 H 1S 0.85482 26 8 H 1S 0.84564 27 9 H 1S 0.85319 28 10 H 1S 0.84995 29 11 O 1S 1.86410 30 1PX 1.39680 31 1PY 1.45439 32 1PZ 1.87131 33 12 S 1S 1.83655 34 1PX 1.07286 35 1PY 0.73553 36 1PZ 0.76882 37 1D 0 0.09064 38 1D+1 0.08746 39 1D-1 0.10537 40 1D+2 0.06161 41 1D-2 0.01973 42 13 O 1S 1.88245 43 1PX 1.76710 44 1PY 1.62471 45 1PZ 1.39841 46 14 C 1S 1.09624 47 1PX 0.80862 48 1PY 1.00081 49 1PZ 1.10234 50 15 H 1S 0.85263 51 16 H 1S 0.86599 52 17 C 1S 1.13351 53 1PX 1.11386 54 1PY 1.19183 55 1PZ 1.16868 56 18 H 1S 0.80930 57 19 H 1S 0.81089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108397 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193851 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.898231 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116617 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119481 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167288 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 0.854816 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853193 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849946 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.586594 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.778578 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 6.672670 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.008017 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852631 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865991 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607872 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809296 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 0.810890 Mulliken charges: 1 1 C -0.108397 2 C -0.193851 3 C 0.101769 4 C -0.116617 5 C -0.119481 6 C -0.167288 7 H 0.145184 8 H 0.154357 9 H 0.146807 10 H 0.150054 11 O -0.586594 12 S 1.221422 13 O -0.672670 14 C -0.008017 15 H 0.147369 16 H 0.134009 17 C -0.607872 18 H 0.190704 19 H 0.189110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036787 2 C -0.039494 3 C 0.101769 4 C -0.116617 5 C 0.027326 6 C -0.017234 11 O -0.586594 12 S 1.221422 13 O -0.672670 14 C 0.273361 17 C -0.228057 APT charges: 1 1 C -0.108397 2 C -0.193851 3 C 0.101769 4 C -0.116617 5 C -0.119481 6 C -0.167288 7 H 0.145184 8 H 0.154357 9 H 0.146807 10 H 0.150054 11 O -0.586594 12 S 1.221422 13 O -0.672670 14 C -0.008017 15 H 0.147369 16 H 0.134009 17 C -0.607872 18 H 0.190704 19 H 0.189110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036787 2 C -0.039494 3 C 0.101769 4 C -0.116617 5 C 0.027326 6 C -0.017234 11 O -0.586594 12 S 1.221422 13 O -0.672670 14 C 0.273361 17 C -0.228057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4804 Y= 0.4079 Z= -3.9403 Tot= 3.9904 N-N= 3.447860104956D+02 E-N=-6.178984709404D+02 KE=-3.446138594193D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160975 -0.947083 2 O -1.103091 -1.075895 3 O -1.067054 -0.937773 4 O -0.997505 -0.987940 5 O -0.981538 -0.937552 6 O -0.918748 -0.884118 7 O -0.865851 -0.846301 8 O -0.806429 -0.728653 9 O -0.783716 -0.771929 10 O -0.706109 -0.680552 11 O -0.648569 -0.586314 12 O -0.614594 -0.550082 13 O -0.608148 -0.560508 14 O -0.580636 -0.581921 15 O -0.562510 -0.518161 16 O -0.547602 -0.482709 17 O -0.528125 -0.508429 18 O -0.524161 -0.454393 19 O -0.514732 -0.490714 20 O -0.490325 -0.425534 21 O -0.477134 -0.444315 22 O -0.468043 -0.391570 23 O -0.447452 -0.429897 24 O -0.440396 -0.369443 25 O -0.406577 -0.300904 26 O -0.398762 -0.291041 27 O -0.358834 -0.384913 28 O -0.352835 -0.381501 29 O -0.322513 -0.280546 30 V -0.000197 -0.237598 31 V 0.004310 -0.273276 32 V 0.011931 -0.169062 33 V 0.031294 -0.157912 34 V 0.052419 -0.118921 35 V 0.089890 -0.234867 36 V 0.116340 -0.136926 37 V 0.124643 -0.211845 38 V 0.138641 -0.196387 39 V 0.161025 -0.230065 40 V 0.169696 -0.220064 41 V 0.174613 -0.173592 42 V 0.178890 -0.214161 43 V 0.180929 -0.220902 44 V 0.188571 -0.223736 45 V 0.193643 -0.239560 46 V 0.200549 -0.247590 47 V 0.202525 -0.263443 48 V 0.210036 -0.249521 49 V 0.211695 -0.236418 50 V 0.217143 -0.121405 51 V 0.221113 -0.229948 52 V 0.223000 -0.145181 53 V 0.224192 -0.211164 54 V 0.227495 -0.190573 55 V 0.238910 -0.120864 56 V 0.242745 -0.104412 57 V 0.275865 -0.031110 Total kinetic energy from orbitals=-3.446138594193D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.281 -0.366 99.820 11.739 -0.326 49.352 Calling FoFJK, ICntrl= 100147 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 0.000401804 0.001162270 0.000531542 2 6 0.001605619 0.001752100 -0.000027032 3 6 -0.001674673 -0.001073927 -0.000155501 4 6 -0.001124324 -0.001626994 -0.000025569 5 6 -0.001499370 -0.001209879 0.000247188 6 6 0.001186106 0.000764483 0.000049535 7 1 -0.000625155 -0.000584435 -0.000042614 8 1 0.000186264 0.000280149 -0.000185433 9 1 -0.000036912 0.000000675 -0.000026003 10 1 0.000311794 0.000065361 -0.000066284 11 8 -0.000549896 0.000619487 0.000487194 12 16 -0.001378157 0.000983973 0.002825812 13 8 0.000328243 -0.000673343 -0.002628894 14 6 0.002243894 -0.002150883 -0.001005660 15 1 0.000009104 0.000781131 -0.000889453 16 1 -0.000125613 0.000682427 0.001271204 17 6 0.001053649 0.000293701 0.000062492 18 1 -0.000212590 -0.000268166 -0.000487902 19 1 -0.000099788 0.000201869 0.000065378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825812 RMS 0.001001089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002595038 RMS 0.000605646 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00086 0.00505 0.00727 0.01145 0.01228 Eigenvalues --- 0.01638 0.01790 0.02272 0.02688 0.02776 Eigenvalues --- 0.02984 0.03467 0.03783 0.04156 0.04474 Eigenvalues --- 0.05814 0.06675 0.07475 0.08615 0.09090 Eigenvalues --- 0.09405 0.10920 0.11009 0.11072 0.11112 Eigenvalues --- 0.14868 0.15140 0.15544 0.15681 0.16288 Eigenvalues --- 0.16361 0.18801 0.20593 0.24359 0.25321 Eigenvalues --- 0.25427 0.25572 0.26357 0.26494 0.27351 Eigenvalues --- 0.27876 0.28157 0.33967 0.38111 0.40236 Eigenvalues --- 0.48820 0.49507 0.52471 0.52921 0.53451 Eigenvalues --- 0.68504 RFO step: Lambda=-4.69474869D-04 EMin= 8.59778572D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05152630 RMS(Int)= 0.00221736 Iteration 2 RMS(Cart)= 0.00248100 RMS(Int)= 0.00059835 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00059834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63686 -0.00001 0.00000 -0.00027 -0.00015 2.63672 R2 2.64575 -0.00045 0.00000 -0.00081 -0.00061 2.64514 R3 2.05513 0.00086 0.00000 0.00295 0.00295 2.05807 R4 2.65769 -0.00260 0.00000 -0.00373 -0.00381 2.65388 R5 2.05713 -0.00030 0.00000 -0.00036 -0.00036 2.05677 R6 2.66354 -0.00103 0.00000 -0.00281 -0.00304 2.66050 R7 2.80522 0.00009 0.00000 0.00152 0.00185 2.80707 R8 2.64950 -0.00001 0.00000 0.00189 0.00177 2.65127 R9 2.83097 0.00102 0.00000 0.00451 0.00419 2.83516 R10 2.64104 -0.00199 0.00000 -0.00382 -0.00374 2.63730 R11 2.05835 0.00002 0.00000 0.00058 0.00058 2.05894 R12 2.05719 -0.00023 0.00000 -0.00046 -0.00046 2.05673 R13 3.16077 -0.00051 0.00000 -0.00290 -0.00302 3.15775 R14 2.71905 -0.00139 0.00000 -0.00895 -0.00941 2.70964 R15 2.75047 0.00243 0.00000 0.00544 0.00544 2.75591 R16 3.48370 -0.00058 0.00000 -0.01371 -0.01322 3.47048 R17 2.09239 0.00118 0.00000 0.00554 0.00554 2.09793 R18 2.09157 0.00143 0.00000 0.00782 0.00782 2.09939 R19 2.08949 -0.00058 0.00000 0.00043 0.00043 2.08991 R20 2.08592 -0.00019 0.00000 0.00035 0.00035 2.08627 A1 2.09804 -0.00009 0.00000 -0.00174 -0.00167 2.09637 A2 2.09251 0.00006 0.00000 0.00082 0.00079 2.09329 A3 2.09263 0.00003 0.00000 0.00091 0.00087 2.09350 A4 2.09562 0.00025 0.00000 0.00300 0.00278 2.09839 A5 2.09298 0.00009 0.00000 -0.00087 -0.00076 2.09222 A6 2.09456 -0.00033 0.00000 -0.00211 -0.00200 2.09256 A7 2.09032 -0.00013 0.00000 -0.00111 -0.00105 2.08927 A8 2.11419 0.00010 0.00000 -0.00668 -0.00579 2.10840 A9 2.07790 0.00004 0.00000 0.00836 0.00731 2.08520 A10 2.08804 0.00026 0.00000 -0.00115 -0.00083 2.08721 A11 2.10605 -0.00062 0.00000 0.01458 0.01289 2.11895 A12 2.08910 0.00036 0.00000 -0.01345 -0.01225 2.07685 A13 2.09988 -0.00011 0.00000 0.00192 0.00162 2.10149 A14 2.09436 0.00010 0.00000 -0.00118 -0.00103 2.09333 A15 2.08894 0.00001 0.00000 -0.00073 -0.00058 2.08836 A16 2.09442 -0.00017 0.00000 -0.00089 -0.00086 2.09356 A17 2.09328 0.00027 0.00000 0.00163 0.00161 2.09489 A18 2.09546 -0.00010 0.00000 -0.00074 -0.00075 2.09471 A19 2.16076 -0.00040 0.00000 0.00180 -0.00178 2.15898 A20 1.98085 -0.00050 0.00000 -0.01149 -0.01130 1.96955 A21 1.70810 0.00000 0.00000 -0.00397 -0.00559 1.70251 A22 1.85186 0.00178 0.00000 0.01824 0.01846 1.87032 A23 2.00213 0.00097 0.00000 0.02236 0.01956 2.02169 A24 1.96436 0.00017 0.00000 -0.00630 -0.00585 1.95851 A25 1.94344 -0.00065 0.00000 -0.01067 -0.01000 1.93344 A26 1.80417 -0.00027 0.00000 0.00657 0.00769 1.81187 A27 1.83074 -0.00030 0.00000 -0.01023 -0.00954 1.82120 A28 1.90921 0.00007 0.00000 -0.00123 -0.00147 1.90773 A29 1.87301 0.00044 0.00000 0.01654 0.01612 1.88913 A30 1.95268 -0.00010 0.00000 -0.00862 -0.00871 1.94398 A31 1.96886 -0.00027 0.00000 -0.00324 -0.00302 1.96584 A32 1.89881 -0.00040 0.00000 -0.00599 -0.00594 1.89287 A33 1.91116 0.00028 0.00000 0.00306 0.00326 1.91442 A34 1.85853 0.00004 0.00000 -0.00204 -0.00211 1.85641 D1 -0.00077 0.00023 0.00000 0.00932 0.00939 0.00862 D2 -3.13439 0.00015 0.00000 0.00716 0.00723 -3.12715 D3 3.13882 0.00003 0.00000 0.00449 0.00452 -3.13985 D4 0.00521 -0.00005 0.00000 0.00233 0.00235 0.00756 D5 0.00930 -0.00018 0.00000 -0.00998 -0.00999 -0.00068 D6 -3.14051 -0.00017 0.00000 -0.00908 -0.00913 3.13355 D7 -3.13029 0.00003 0.00000 -0.00516 -0.00511 -3.13540 D8 0.00309 0.00003 0.00000 -0.00425 -0.00425 -0.00116 D9 -0.00449 -0.00013 0.00000 -0.00137 -0.00140 -0.00589 D10 -3.10333 -0.00017 0.00000 -0.01736 -0.01722 -3.12055 D11 3.12911 -0.00004 0.00000 0.00080 0.00077 3.12988 D12 0.03027 -0.00008 0.00000 -0.01518 -0.01505 0.01522 D13 0.00126 -0.00003 0.00000 -0.00589 -0.00595 -0.00469 D14 3.14153 -0.00018 0.00000 -0.02567 -0.02568 3.11584 D15 3.10099 0.00001 0.00000 0.00940 0.00934 3.11033 D16 -0.04193 -0.00014 0.00000 -0.01038 -0.01040 -0.05232 D17 2.25841 0.00056 0.00000 0.06714 0.06738 2.32578 D18 -1.94320 0.00029 0.00000 0.06529 0.06518 -1.87802 D19 0.15191 0.00008 0.00000 0.05416 0.05419 0.20610 D20 -0.84073 0.00053 0.00000 0.05148 0.05179 -0.78894 D21 1.24084 0.00026 0.00000 0.04963 0.04960 1.29044 D22 -2.94723 0.00004 0.00000 0.03851 0.03861 -2.90862 D23 0.00727 0.00009 0.00000 0.00527 0.00538 0.01265 D24 -3.12984 0.00002 0.00000 0.00352 0.00364 -3.12620 D25 -3.13301 0.00023 0.00000 0.02483 0.02462 -3.10839 D26 0.01307 0.00017 0.00000 0.02309 0.02288 0.03594 D27 0.67471 -0.00032 0.00000 -0.09998 -0.10058 0.57413 D28 2.73112 0.00015 0.00000 -0.08009 -0.08071 2.65042 D29 -1.40097 -0.00012 0.00000 -0.09439 -0.09425 -1.49522 D30 -2.46821 -0.00046 0.00000 -0.11976 -0.12019 -2.58840 D31 -0.41179 0.00000 0.00000 -0.09987 -0.10032 -0.51211 D32 1.73931 -0.00027 0.00000 -0.11417 -0.11387 1.62544 D33 -0.01257 0.00002 0.00000 0.00264 0.00257 -0.01000 D34 3.13725 0.00001 0.00000 0.00172 0.00170 3.13895 D35 3.12455 0.00009 0.00000 0.00438 0.00431 3.12886 D36 -0.00882 0.00008 0.00000 0.00346 0.00344 -0.00538 D37 1.43479 0.00140 0.00000 -0.09525 -0.09540 1.33938 D38 -0.51006 -0.00046 0.00000 -0.11024 -0.10985 -0.61991 D39 -0.26670 0.00065 0.00000 0.16370 0.16375 -0.10295 D40 -2.41187 0.00006 0.00000 0.15394 0.15386 -2.25802 D41 1.87112 0.00020 0.00000 0.15657 0.15610 2.02722 D42 1.02758 0.00007 0.00000 0.00179 0.00114 1.02872 D43 -1.08824 0.00017 0.00000 0.00584 0.00558 -1.08266 D44 -3.11299 0.00019 0.00000 0.00995 0.00964 -3.10335 D45 -1.01983 0.00008 0.00000 0.01026 0.01007 -1.00976 D46 -3.13565 0.00017 0.00000 0.01432 0.01450 -3.12115 D47 1.12278 0.00019 0.00000 0.01843 0.01857 1.14135 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.210952 0.001800 NO RMS Displacement 0.051440 0.001200 NO Predicted change in Energy=-2.778298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752121 1.031399 0.028080 2 6 0 -1.518156 0.718407 0.599220 3 6 0 -0.470393 1.653223 0.575096 4 6 0 -0.667679 2.906728 -0.034757 5 6 0 -1.908438 3.206126 -0.617215 6 6 0 -2.948389 2.276121 -0.581383 7 1 0 -3.561885 0.303478 0.050919 8 1 0 -1.365568 -0.255668 1.060197 9 1 0 -2.062768 4.168918 -1.103340 10 1 0 -3.909126 2.515963 -1.033072 11 8 0 1.757135 3.448585 -0.126828 12 16 0 2.150802 1.826605 -0.046344 13 8 0 1.881458 1.116112 -1.291126 14 6 0 0.414264 3.945934 -0.053627 15 1 0 0.333176 4.620374 -0.931721 16 1 0 0.395360 4.551492 0.877584 17 6 0 0.856587 1.323644 1.155640 18 1 0 1.028479 1.867485 2.103153 19 1 0 0.963232 0.249973 1.389484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395290 0.000000 3 C 2.427380 1.404375 0.000000 4 C 2.804587 2.431869 1.407877 0.000000 5 C 2.420257 2.796566 2.429215 1.402989 0.000000 6 C 1.399750 2.421954 2.804622 2.428601 1.395597 7 H 1.089085 2.156300 3.413779 3.893672 3.406707 8 H 2.155072 1.088396 2.163452 3.418585 3.884899 9 H 3.405781 3.886044 3.417825 2.163624 1.089543 10 H 2.160702 3.407686 3.892994 3.414134 2.156853 11 O 5.118611 4.325338 2.945828 2.486324 3.706169 12 S 4.967550 3.886658 2.699429 3.018383 4.325090 13 O 4.818458 3.910108 3.049996 3.358997 4.380139 14 C 4.304322 3.818034 2.536619 1.500302 2.501978 15 H 4.829184 4.582200 3.423479 2.177806 2.669053 16 H 4.797849 4.293201 3.039900 2.160478 3.058090 17 C 3.792041 2.513029 1.485439 2.499317 3.785778 18 H 4.392938 3.172939 2.151159 2.920212 4.221118 19 H 4.033348 2.645984 2.165091 3.427343 4.583903 6 7 8 9 10 6 C 0.000000 7 H 2.160440 0.000000 8 H 3.407354 2.480946 0.000000 9 H 2.153937 4.303637 4.974329 0.000000 10 H 1.088376 2.488112 4.305044 2.479160 0.000000 11 O 4.870651 6.181849 4.988165 4.008006 5.813568 12 S 5.146851 5.913050 4.233811 4.935367 6.178315 13 O 5.017646 5.664930 4.237178 4.991172 5.962971 14 C 3.791337 5.393345 4.697006 2.699502 4.657879 15 H 4.048077 5.896835 5.534371 2.444139 4.736659 16 H 4.299599 5.864195 5.122793 3.180066 5.130554 17 C 4.289790 4.667337 2.727876 4.660602 5.378113 18 H 4.815516 5.265854 3.365561 5.013382 5.885267 19 H 4.826009 4.719248 2.405704 5.543372 5.894349 11 12 13 14 15 11 O 0.000000 12 S 1.671009 0.000000 13 O 2.609880 1.458365 0.000000 14 C 1.433881 2.739922 3.419349 0.000000 15 H 2.012114 3.448595 3.847882 1.110178 0.000000 16 H 2.019822 3.370494 4.325924 1.110951 1.811683 17 C 2.640281 1.836499 2.660844 2.921366 3.936936 18 H 2.829069 2.425205 3.579562 3.057598 4.155996 19 H 3.627754 2.440838 2.962939 4.005503 4.988524 16 17 18 19 16 H 0.000000 17 C 3.272469 0.000000 18 H 3.017740 1.105935 0.000000 19 H 4.368934 1.104004 1.769160 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 2.824593 -0.914928 0.154508 2 6 0 1.609782 -1.421878 -0.308171 3 6 0 0.510824 -0.566961 -0.491686 4 6 0 0.637433 0.804508 -0.199864 5 6 0 1.859807 1.301340 0.276937 6 6 0 2.950682 0.447875 0.448051 7 1 0 3.674227 -1.581931 0.293557 8 1 0 1.512126 -2.484506 -0.522392 9 1 0 1.959864 2.359105 0.518240 10 1 0 3.896730 0.840514 0.816006 11 8 0 -1.814070 1.219143 -0.204275 12 16 0 -2.115400 -0.394457 0.108400 13 8 0 -1.805119 -0.772555 1.482298 14 6 0 -0.501563 1.757535 -0.412783 15 1 0 -0.457947 2.624919 0.278765 16 1 0 -0.517825 2.124257 -1.461335 17 6 0 -0.795923 -1.097325 -0.958222 18 1 0 -0.999200 -0.804776 -2.005211 19 1 0 -0.841862 -2.199981 -0.928841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9724282 0.7873864 0.6589313 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 344.4923418110 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013713 0.002673 -0.001316 Ang= 1.61 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) = -0.771793936862E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 0.000035251 0.000058574 -0.000005761 2 6 -0.000049093 0.000004993 0.000025767 3 6 0.000117101 -0.000149402 0.000054669 4 6 -0.000230919 0.000128136 0.000149027 5 6 -0.000054613 0.000011747 0.000041974 6 6 0.000035927 -0.000058849 0.000015216 7 1 0.000000385 0.000006942 0.000004946 8 1 0.000000732 0.000004003 -0.000009309 9 1 0.000009226 -0.000009309 0.000006347 10 1 0.000006318 -0.000006481 0.000001582 11 8 0.000229496 0.000379109 0.000304392 12 16 0.000155602 -0.000292104 0.000009954 13 8 -0.000017704 -0.000003180 -0.000065711 14 6 -0.000119525 0.000151017 -0.000358235 15 1 0.000003085 -0.000076053 -0.000062471 16 1 -0.000016040 0.000084276 -0.000053927 17 6 -0.000092327 -0.000209727 -0.000032005 18 1 -0.000003516 -0.000038829 0.000017603 19 1 -0.000009387 0.000015139 -0.000044058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379109 RMS 0.000118133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426530 RMS 0.000078598 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.98D-04 DEPred=-2.78D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 5.0454D-01 1.2856D+00 Trust test= 1.07D+00 RLast= 4.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00069 0.00492 0.00733 0.01154 0.01228 Eigenvalues --- 0.01681 0.01790 0.02272 0.02689 0.02778 Eigenvalues --- 0.02987 0.03442 0.03785 0.04138 0.04483 Eigenvalues --- 0.05764 0.06675 0.07475 0.08633 0.09088 Eigenvalues --- 0.09401 0.10920 0.11009 0.11101 0.11177 Eigenvalues --- 0.14881 0.15136 0.15454 0.15674 0.16280 Eigenvalues --- 0.16308 0.18979 0.20631 0.24347 0.25320 Eigenvalues --- 0.25424 0.25962 0.26378 0.26497 0.27406 Eigenvalues --- 0.27889 0.28198 0.34253 0.38072 0.40238 Eigenvalues --- 0.49080 0.49436 0.52486 0.53008 0.53679 Eigenvalues --- 0.68812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.34109978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43585 -0.43585 Iteration 1 RMS(Cart)= 0.04877857 RMS(Int)= 0.00243994 Iteration 2 RMS(Cart)= 0.00268903 RMS(Int)= 0.00096836 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00096835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63672 -0.00005 -0.00006 -0.00094 -0.00080 2.63592 R2 2.64514 -0.00006 -0.00027 0.00053 0.00059 2.64574 R3 2.05807 0.00000 0.00128 -0.00112 0.00016 2.05824 R4 2.65388 -0.00001 -0.00166 0.00287 0.00109 2.65497 R5 2.05677 -0.00001 -0.00016 0.00029 0.00013 2.05690 R6 2.66050 0.00023 -0.00132 -0.00054 -0.00215 2.65836 R7 2.80707 -0.00004 0.00081 -0.00002 0.00143 2.80851 R8 2.65127 -0.00001 0.00077 0.00164 0.00221 2.65347 R9 2.83516 0.00020 0.00183 -0.00002 0.00124 2.83640 R10 2.63730 -0.00002 -0.00163 0.00017 -0.00134 2.63595 R11 2.05894 -0.00001 0.00025 0.00000 0.00025 2.05919 R12 2.05673 -0.00001 -0.00020 0.00014 -0.00006 2.05667 R13 3.15775 0.00043 -0.00132 -0.00141 -0.00298 3.15477 R14 2.70964 0.00028 -0.00410 0.00157 -0.00332 2.70632 R15 2.75591 0.00006 0.00237 -0.00071 0.00166 2.75757 R16 3.47048 0.00010 -0.00576 -0.00001 -0.00503 3.46545 R17 2.09793 0.00000 0.00242 -0.00087 0.00155 2.09948 R18 2.09939 0.00000 0.00341 -0.00170 0.00171 2.10110 R19 2.08991 0.00000 0.00019 0.00097 0.00115 2.09107 R20 2.08627 -0.00002 0.00015 0.00024 0.00039 2.08665 A1 2.09637 0.00003 -0.00073 -0.00059 -0.00119 2.09518 A2 2.09329 -0.00002 0.00034 0.00053 0.00081 2.09410 A3 2.09350 -0.00002 0.00038 0.00007 0.00038 2.09389 A4 2.09839 0.00001 0.00121 0.00100 0.00190 2.10029 A5 2.09222 0.00000 -0.00033 -0.00043 -0.00060 2.09162 A6 2.09256 0.00000 -0.00087 -0.00058 -0.00129 2.09127 A7 2.08927 -0.00003 -0.00046 -0.00015 -0.00057 2.08870 A8 2.10840 -0.00006 -0.00252 -0.00551 -0.00670 2.10171 A9 2.08520 0.00009 0.00318 0.00569 0.00742 2.09263 A10 2.08721 -0.00004 -0.00036 -0.00146 -0.00126 2.08594 A11 2.11895 0.00005 0.00562 0.01111 0.01411 2.13306 A12 2.07685 -0.00001 -0.00534 -0.00956 -0.01291 2.06393 A13 2.10149 0.00000 0.00070 0.00159 0.00181 2.10330 A14 2.09333 -0.00001 -0.00045 -0.00065 -0.00086 2.09247 A15 2.08836 0.00001 -0.00025 -0.00094 -0.00095 2.08741 A16 2.09356 0.00003 -0.00037 -0.00036 -0.00068 2.09288 A17 2.09489 -0.00002 0.00070 -0.00033 0.00035 2.09524 A18 2.09471 -0.00001 -0.00033 0.00069 0.00034 2.09505 A19 2.15898 -0.00012 -0.00078 0.00010 -0.00646 2.15252 A20 1.96955 -0.00010 -0.00493 0.00483 0.00023 1.96978 A21 1.70251 0.00011 -0.00244 -0.00731 -0.01244 1.69007 A22 1.87032 0.00000 0.00804 -0.00299 0.00536 1.87568 A23 2.02169 0.00002 0.00852 0.00472 0.00851 2.03020 A24 1.95851 0.00001 -0.00255 -0.00503 -0.00674 1.95177 A25 1.93344 -0.00002 -0.00436 0.00256 -0.00060 1.93284 A26 1.81187 0.00005 0.00335 0.00479 0.00996 1.82183 A27 1.82120 -0.00006 -0.00416 -0.00818 -0.01112 1.81007 A28 1.90773 0.00000 -0.00064 0.00098 0.00002 1.90775 A29 1.88913 0.00004 0.00703 0.00188 0.00848 1.89761 A30 1.94398 -0.00003 -0.00379 -0.00079 -0.00478 1.93920 A31 1.96584 0.00000 -0.00131 -0.00044 -0.00139 1.96446 A32 1.89287 -0.00004 -0.00259 -0.00080 -0.00343 1.88944 A33 1.91442 0.00003 0.00142 -0.00047 0.00125 1.91567 A34 1.85641 0.00000 -0.00092 0.00054 -0.00044 1.85597 D1 0.00862 0.00001 0.00409 -0.00380 0.00036 0.00898 D2 -3.12715 0.00002 0.00315 -0.00384 -0.00063 -3.12778 D3 -3.13985 0.00000 0.00197 -0.00156 0.00043 -3.13942 D4 0.00756 0.00001 0.00103 -0.00160 -0.00055 0.00701 D5 -0.00068 -0.00001 -0.00435 0.00362 -0.00074 -0.00142 D6 3.13355 -0.00001 -0.00398 0.00383 -0.00020 3.13335 D7 -3.13540 0.00000 -0.00223 0.00137 -0.00081 -3.13621 D8 -0.00116 0.00000 -0.00185 0.00159 -0.00027 -0.00143 D9 -0.00589 0.00000 -0.00061 0.00052 -0.00013 -0.00603 D10 -3.12055 0.00002 -0.00750 -0.00094 -0.00832 -3.12887 D11 3.12988 0.00000 0.00033 0.00056 0.00085 3.13074 D12 0.01522 0.00002 -0.00656 -0.00090 -0.00733 0.00789 D13 -0.00469 -0.00002 -0.00259 0.00294 0.00029 -0.00440 D14 3.11584 0.00004 -0.01119 0.00806 -0.00296 3.11289 D15 3.11033 -0.00004 0.00407 0.00420 0.00822 3.11855 D16 -0.05232 0.00002 -0.00453 0.00932 0.00497 -0.04735 D17 2.32578 0.00008 0.02937 0.01949 0.04929 2.37507 D18 -1.87802 0.00004 0.02841 0.01923 0.04756 -1.83047 D19 0.20610 0.00002 0.02362 0.01907 0.04273 0.24883 D20 -0.78894 0.00011 0.02257 0.01813 0.04120 -0.74773 D21 1.29044 0.00006 0.02162 0.01786 0.03947 1.32992 D22 -2.90862 0.00005 0.01683 0.01771 0.03464 -2.87397 D23 0.01265 0.00002 0.00235 -0.00313 -0.00068 0.01198 D24 -3.12620 0.00002 0.00159 -0.00271 -0.00101 -3.12721 D25 -3.10839 -0.00004 0.01073 -0.00838 0.00212 -3.10627 D26 0.03594 -0.00003 0.00997 -0.00796 0.00179 0.03773 D27 0.57413 -0.00019 -0.04384 -0.07537 -0.11988 0.45425 D28 2.65042 -0.00010 -0.03518 -0.06944 -0.10558 2.54483 D29 -1.49522 -0.00011 -0.04108 -0.06988 -0.11074 -1.60596 D30 -2.58840 -0.00013 -0.05238 -0.07019 -0.12295 -2.71135 D31 -0.51211 -0.00004 -0.04372 -0.06426 -0.10866 -0.62077 D32 1.62544 -0.00005 -0.04963 -0.06469 -0.11382 1.51162 D33 -0.01000 -0.00001 0.00112 -0.00014 0.00090 -0.00910 D34 3.13895 0.00000 0.00074 -0.00036 0.00036 3.13931 D35 3.12886 -0.00001 0.00188 -0.00056 0.00124 3.13010 D36 -0.00538 -0.00001 0.00150 -0.00077 0.00070 -0.00468 D37 1.33938 0.00000 -0.04158 -0.08210 -0.12389 1.21549 D38 -0.61991 -0.00003 -0.04788 -0.07653 -0.12370 -0.74362 D39 -0.10295 0.00017 0.07137 0.11192 0.18306 0.08011 D40 -2.25802 0.00011 0.06706 0.11184 0.17882 -2.07919 D41 2.02722 0.00011 0.06803 0.11204 0.17926 2.20648 D42 1.02872 -0.00009 0.00050 0.00742 0.00691 1.03564 D43 -1.08266 -0.00005 0.00243 0.00774 0.00973 -1.07294 D44 -3.10335 -0.00004 0.00420 0.00779 0.01149 -3.09186 D45 -1.00976 -0.00003 0.00439 0.00609 0.01020 -0.99956 D46 -3.12115 0.00001 0.00632 0.00640 0.01301 -3.10814 D47 1.14135 0.00001 0.00809 0.00645 0.01478 1.15613 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.215525 0.001800 NO RMS Displacement 0.048612 0.001200 NO Predicted change in Energy=-7.862202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760550 1.037105 0.043658 2 6 0 -1.522745 0.715825 0.600683 3 6 0 -0.467085 1.642257 0.566198 4 6 0 -0.660843 2.896591 -0.040452 5 6 0 -1.907100 3.204838 -0.609208 6 6 0 -2.953659 2.283785 -0.563529 7 1 0 -3.575565 0.315276 0.075412 8 1 0 -1.372400 -0.259240 1.060464 9 1 0 -2.059753 4.169450 -1.092547 10 1 0 -3.917108 2.531574 -1.004959 11 8 0 1.764793 3.467252 -0.012777 12 16 0 2.168044 1.847257 -0.013186 13 8 0 1.918086 1.201178 -1.297511 14 6 0 0.415294 3.942261 -0.077563 15 1 0 0.377904 4.540506 -1.012987 16 1 0 0.333251 4.623023 0.797683 17 6 0 0.857309 1.295824 1.144770 18 1 0 1.014314 1.805617 2.114255 19 1 0 0.963781 0.214520 1.341559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394869 0.000000 3 C 2.428835 1.404949 0.000000 4 C 2.805982 2.430981 1.406741 0.000000 5 C 2.419437 2.794056 2.428349 1.404157 0.000000 6 C 1.400064 2.421034 2.805511 2.430256 1.394887 7 H 1.089172 2.156484 3.415318 3.895153 3.406177 8 H 2.154383 1.088464 2.163235 3.417250 3.882466 9 H 3.404947 3.883675 3.416830 2.164260 1.089677 10 H 2.161171 3.407052 3.893851 3.415665 2.156393 11 O 5.136879 4.330657 2.940595 2.492013 3.729262 12 S 4.995059 3.908823 2.705849 3.017358 4.336481 13 O 4.869834 3.959548 3.058922 3.332491 4.372695 14 C 4.305881 3.824383 2.546181 1.500958 2.493984 15 H 4.820811 4.565587 3.407005 2.174231 2.677367 16 H 4.795724 4.330095 3.095010 2.161310 3.001627 17 C 3.790552 2.509399 1.486197 2.504395 3.789819 18 H 4.373509 3.148843 2.148886 2.939241 4.231989 19 H 4.028875 2.642539 2.164948 3.426786 4.581425 6 7 8 9 10 6 C 0.000000 7 H 2.161027 0.000000 8 H 3.406569 2.480793 0.000000 9 H 2.152826 4.303076 4.972042 0.000000 10 H 1.088344 2.489142 4.304666 2.477917 0.000000 11 O 4.895683 6.201787 4.988043 4.035609 5.843279 12 S 5.169650 5.945071 4.257323 4.942860 6.203303 13 O 5.044270 5.731487 4.303506 4.967479 5.992080 14 C 3.786364 5.394940 4.705695 2.684710 4.649710 15 H 4.048965 5.887878 5.513650 2.467020 4.741625 16 H 4.257783 5.861502 5.178301 3.083045 5.068454 17 C 4.291600 4.664266 2.719731 4.666108 5.379913 18 H 4.810819 5.238796 3.327238 5.032015 5.880087 19 H 4.822609 4.713698 2.400251 5.541489 5.890498 11 12 13 14 15 11 O 0.000000 12 S 1.669430 0.000000 13 O 2.609431 1.459242 0.000000 14 C 1.432124 2.732274 3.355621 0.000000 15 H 2.018850 3.384936 3.688390 1.110997 0.000000 16 H 2.010463 3.424741 4.313996 1.111855 1.813099 17 C 2.622698 1.833839 2.664383 2.948407 3.926030 18 H 2.801521 2.420503 3.580823 3.118997 4.202890 19 H 3.613324 2.439552 2.974707 4.026264 4.959970 16 17 18 19 16 H 0.000000 17 C 3.386054 0.000000 18 H 3.183550 1.106545 0.000000 19 H 4.486454 1.104210 1.769520 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 2.845161 -0.900717 0.148963 2 6 0 1.627700 -1.423894 -0.286623 3 6 0 0.515808 -0.583022 -0.461300 4 6 0 0.632613 0.791882 -0.187593 5 6 0 1.859382 1.305874 0.262411 6 6 0 2.961804 0.466880 0.425096 7 1 0 3.703984 -1.557544 0.280480 8 1 0 1.537226 -2.489742 -0.487961 9 1 0 1.952923 2.367596 0.489111 10 1 0 3.909596 0.873843 0.772320 11 8 0 -1.824315 1.191016 -0.307303 12 16 0 -2.124460 -0.399476 0.101650 13 8 0 -1.828616 -0.690619 1.500613 14 6 0 -0.507234 1.747465 -0.388802 15 1 0 -0.503624 2.560144 0.368729 16 1 0 -0.472153 2.193550 -1.406643 17 6 0 -0.786574 -1.141067 -0.909819 18 1 0 -0.979676 -0.898029 -1.971933 19 1 0 -0.825411 -2.241775 -0.830990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9938745 0.7811494 0.6550509 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 344.4026958433 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010674 0.001269 -0.001173 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773052415430E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 0.000053328 0.000068571 -0.000109588 2 6 -0.000214697 -0.000165298 -0.000017268 3 6 0.000457514 -0.000317806 0.000254771 4 6 -0.000595569 0.000530276 0.000394051 5 6 0.000084579 0.000063761 -0.000041741 6 6 -0.000024541 -0.000279044 0.000053296 7 1 0.000076064 0.000080344 0.000006025 8 1 -0.000025624 -0.000006029 0.000008334 9 1 0.000026525 -0.000023650 0.000031280 10 1 -0.000019234 -0.000022750 0.000023483 11 8 0.000434692 0.001112077 -0.000008402 12 16 0.000550672 -0.001115279 0.000142108 13 8 -0.000074826 0.000113055 0.000143446 14 6 -0.000334318 0.000742385 -0.000561554 15 1 -0.000022789 -0.000171076 0.000084108 16 1 0.000027011 -0.000046027 -0.000197772 17 6 -0.000381685 -0.000570891 -0.000177897 18 1 0.000032963 -0.000034954 0.000060768 19 1 -0.000050067 0.000042338 -0.000087445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115279 RMS 0.000323926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340990 RMS 0.000212148 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.26D-04 DEPred=-7.86D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 8.4853D-01 1.4044D+00 Trust test= 1.60D+00 RLast= 4.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00020 0.00493 0.00769 0.01162 0.01228 Eigenvalues --- 0.01700 0.01810 0.02272 0.02691 0.02778 Eigenvalues --- 0.02987 0.03477 0.03847 0.04171 0.04491 Eigenvalues --- 0.05758 0.06677 0.07477 0.08630 0.09088 Eigenvalues --- 0.09396 0.10920 0.11009 0.11103 0.11197 Eigenvalues --- 0.14863 0.15131 0.15421 0.15668 0.16160 Eigenvalues --- 0.16293 0.19311 0.20723 0.24459 0.25320 Eigenvalues --- 0.25426 0.26294 0.26484 0.26603 0.27546 Eigenvalues --- 0.27914 0.28263 0.34430 0.38392 0.40255 Eigenvalues --- 0.49346 0.49661 0.52482 0.53099 0.53840 Eigenvalues --- 0.68927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.41551635D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63750 -0.20210 -0.43540 Iteration 1 RMS(Cart)= 0.07783372 RMS(Int)= 0.01989957 Iteration 2 RMS(Cart)= 0.01987737 RMS(Int)= 0.00358859 Iteration 3 RMS(Cart)= 0.00052376 RMS(Int)= 0.00356141 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00356141 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00356141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00014 -0.00057 -0.00128 -0.00104 2.63488 R2 2.64574 -0.00019 0.00011 0.00029 0.00166 2.64740 R3 2.05824 -0.00011 0.00139 -0.00145 -0.00007 2.05817 R4 2.65497 0.00018 -0.00097 0.00374 0.00234 2.65731 R5 2.05690 0.00001 -0.00008 0.00038 0.00030 2.05720 R6 2.65836 0.00071 -0.00269 -0.00064 -0.00434 2.65401 R7 2.80851 -0.00020 0.00172 -0.00022 0.00426 2.81276 R8 2.65347 -0.00004 0.00218 0.00192 0.00329 2.65676 R9 2.83640 0.00052 0.00261 0.00105 0.00127 2.83767 R10 2.63595 0.00015 -0.00248 0.00021 -0.00184 2.63412 R11 2.05919 -0.00004 0.00042 -0.00005 0.00036 2.05956 R12 2.05667 0.00000 -0.00024 0.00017 -0.00006 2.05661 R13 3.15477 0.00134 -0.00322 0.00622 0.00199 3.15676 R14 2.70632 0.00076 -0.00621 0.00132 -0.00789 2.69843 R15 2.75757 -0.00016 0.00343 -0.00060 0.00283 2.76039 R16 3.46545 0.00022 -0.00896 -0.00145 -0.00762 3.45784 R17 2.09948 -0.00016 0.00340 -0.00122 0.00218 2.10166 R18 2.10110 -0.00019 0.00450 -0.00256 0.00193 2.10303 R19 2.09107 0.00004 0.00092 0.00148 0.00240 2.09347 R20 2.08665 -0.00006 0.00040 0.00073 0.00113 2.08779 A1 2.09518 0.00010 -0.00149 -0.00074 -0.00166 2.09352 A2 2.09410 -0.00005 0.00086 0.00063 0.00120 2.09530 A3 2.09389 -0.00005 0.00062 0.00013 0.00046 2.09435 A4 2.10029 -0.00001 0.00242 0.00158 0.00284 2.10313 A5 2.09162 -0.00002 -0.00072 -0.00085 -0.00099 2.09063 A6 2.09127 0.00003 -0.00169 -0.00073 -0.00184 2.08943 A7 2.08870 -0.00005 -0.00082 -0.00067 -0.00151 2.08719 A8 2.10171 -0.00019 -0.00679 -0.00892 -0.01079 2.09091 A9 2.09263 0.00024 0.00791 0.00964 0.01245 2.10508 A10 2.08594 -0.00017 -0.00117 -0.00167 -0.00053 2.08542 A11 2.13306 0.00021 0.01461 0.01422 0.01864 2.15170 A12 2.06393 -0.00004 -0.01356 -0.01223 -0.01801 2.04592 A13 2.10330 0.00003 0.00186 0.00211 0.00206 2.10536 A14 2.09247 -0.00004 -0.00100 -0.00103 -0.00107 2.09140 A15 2.08741 0.00001 -0.00086 -0.00109 -0.00099 2.08642 A16 2.09288 0.00010 -0.00081 -0.00057 -0.00118 2.09169 A17 2.09524 -0.00008 0.00093 -0.00037 0.00046 2.09570 A18 2.09505 -0.00002 -0.00011 0.00094 0.00073 2.09578 A19 2.15252 -0.00030 -0.00490 -0.00540 -0.03019 2.12233 A20 1.96978 -0.00025 -0.00477 -0.00207 -0.00542 1.96435 A21 1.69007 0.00037 -0.01036 -0.00398 -0.02430 1.66577 A22 1.87568 -0.00024 0.01145 -0.00347 0.00833 1.88401 A23 2.03020 -0.00014 0.01394 0.00354 -0.00056 2.02964 A24 1.95177 -0.00003 -0.00684 -0.00744 -0.01131 1.94046 A25 1.93284 0.00007 -0.00474 0.00424 0.00452 1.93736 A26 1.82183 0.00018 0.00970 0.00746 0.02381 1.84564 A27 1.81007 -0.00008 -0.01124 -0.00916 -0.01555 1.79452 A28 1.90775 0.00000 -0.00063 0.00143 -0.00032 1.90743 A29 1.89761 -0.00001 0.01242 0.00755 0.01818 1.91579 A30 1.93920 -0.00003 -0.00684 -0.00179 -0.00913 1.93007 A31 1.96446 0.00003 -0.00220 -0.00245 -0.00336 1.96110 A32 1.88944 -0.00004 -0.00477 -0.00133 -0.00617 1.88327 A33 1.91567 0.00005 0.00221 -0.00243 0.00091 1.91658 A34 1.85597 0.00001 -0.00120 0.00020 -0.00126 1.85472 D1 0.00898 0.00000 0.00432 -0.00545 -0.00095 0.00803 D2 -3.12778 0.00002 0.00275 -0.00554 -0.00260 -3.13038 D3 -3.13942 0.00000 0.00224 -0.00241 -0.00012 -3.13954 D4 0.00701 0.00002 0.00067 -0.00250 -0.00177 0.00524 D5 -0.00142 0.00000 -0.00482 0.00537 0.00054 -0.00088 D6 3.13335 -0.00001 -0.00410 0.00561 0.00138 3.13473 D7 -3.13621 0.00000 -0.00274 0.00234 -0.00029 -3.13650 D8 -0.00143 -0.00001 -0.00202 0.00258 0.00054 -0.00089 D9 -0.00603 0.00001 -0.00069 0.00056 -0.00025 -0.00628 D10 -3.12887 0.00008 -0.01280 -0.00304 -0.01547 3.13884 D11 3.13074 0.00000 0.00088 0.00064 0.00140 3.13214 D12 0.00789 0.00006 -0.01123 -0.00295 -0.01382 -0.00593 D13 -0.00440 -0.00003 -0.00240 0.00437 0.00185 -0.00255 D14 3.11289 0.00016 -0.01307 0.01997 0.00771 3.12059 D15 3.11855 -0.00010 0.00931 0.00774 0.01694 3.13548 D16 -0.04735 0.00009 -0.00136 0.02334 0.02280 -0.02455 D17 2.37507 0.00008 0.06076 0.03304 0.09526 2.47033 D18 -1.83047 -0.00001 0.05870 0.03509 0.09353 -1.73694 D19 0.24883 0.00000 0.05083 0.03246 0.08349 0.33232 D20 -0.74773 0.00015 0.04882 0.02955 0.08004 -0.66770 D21 1.32992 0.00007 0.04676 0.03160 0.07830 1.40822 D22 -2.87397 0.00007 0.03890 0.02896 0.06826 -2.80571 D23 0.01198 0.00003 0.00191 -0.00445 -0.00226 0.00972 D24 -3.12721 0.00005 0.00094 -0.00391 -0.00269 -3.12991 D25 -3.10627 -0.00016 0.01207 -0.01979 -0.00827 -3.11454 D26 0.03773 -0.00014 0.01110 -0.01925 -0.00870 0.02903 D27 0.45425 -0.00031 -0.12021 -0.11011 -0.23184 0.22241 D28 2.54483 -0.00020 -0.10245 -0.10342 -0.20939 2.33544 D29 -1.60596 -0.00018 -0.11163 -0.10378 -0.21450 -1.82046 D30 -2.71135 -0.00013 -0.13071 -0.09457 -0.22589 -2.93724 D31 -0.62077 -0.00002 -0.11295 -0.08788 -0.20344 -0.82421 D32 1.51162 0.00001 -0.12214 -0.08823 -0.20855 1.30308 D33 -0.00910 -0.00002 0.00169 -0.00042 0.00108 -0.00802 D34 3.13931 -0.00001 0.00097 -0.00065 0.00025 3.13956 D35 3.13010 -0.00004 0.00267 -0.00096 0.00151 3.13161 D36 -0.00468 -0.00003 0.00194 -0.00119 0.00068 -0.00400 D37 1.21549 0.00000 -0.12052 -0.08481 -0.20533 1.01016 D38 -0.74362 0.00016 -0.12669 -0.07828 -0.20108 -0.94469 D39 0.08011 0.00006 0.18800 0.13712 0.32265 0.40277 D40 -2.07919 0.00005 0.18099 0.13872 0.31919 -1.76000 D41 2.20648 0.00001 0.18225 0.13787 0.31673 2.52321 D42 1.03564 -0.00023 0.00490 -0.01069 -0.00911 1.02652 D43 -1.07294 -0.00016 0.00863 -0.01216 -0.00503 -1.07797 D44 -3.09186 -0.00017 0.01152 -0.01035 -0.00060 -3.09246 D45 -0.99956 -0.00004 0.01088 -0.00579 0.00441 -0.99516 D46 -3.10814 0.00003 0.01461 -0.00726 0.00849 -3.09965 D47 1.15613 0.00002 0.01750 -0.00545 0.01292 1.16905 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.377976 0.001800 NO RMS Displacement 0.092227 0.001200 NO Predicted change in Energy=-1.533999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776224 1.047324 0.070626 2 6 0 -1.531013 0.710942 0.600181 3 6 0 -0.463193 1.624438 0.548719 4 6 0 -0.654042 2.881354 -0.048105 5 6 0 -1.910295 3.207122 -0.588707 6 6 0 -2.966916 2.300087 -0.526753 7 1 0 -3.598769 0.334888 0.116140 8 1 0 -1.382917 -0.267248 1.054396 9 1 0 -2.061489 4.176713 -1.062891 10 1 0 -3.936203 2.562313 -0.946443 11 8 0 1.745076 3.499588 0.187240 12 16 0 2.199717 1.897326 0.058503 13 8 0 2.002799 1.365607 -1.287696 14 6 0 0.419378 3.928610 -0.125020 15 1 0 0.477296 4.370575 -1.143934 16 1 0 0.240614 4.738284 0.617252 17 6 0 0.858541 1.250413 1.121965 18 1 0 0.983230 1.688633 2.131754 19 1 0 0.970377 0.157933 1.242737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394320 0.000000 3 C 2.431408 1.406188 0.000000 4 C 2.807386 2.429000 1.404443 0.000000 5 C 2.418528 2.790738 2.427495 1.405897 0.000000 6 C 1.400942 2.420160 2.807450 2.432358 1.393916 7 H 1.089136 2.156693 3.417880 3.896522 3.405508 8 H 2.153418 1.088623 2.163349 3.414742 3.879325 9 H 3.404230 3.880564 3.415544 2.165329 1.089870 10 H 2.162215 3.406546 3.895757 3.417803 2.155936 11 O 5.144837 4.322017 2.919470 2.488648 3.748248 12 S 5.048033 3.952123 2.721373 3.020533 4.361954 13 O 4.978494 4.059617 3.085535 3.300436 4.380875 14 C 4.307198 3.831883 2.557746 1.501630 2.482524 15 H 4.806718 4.524174 3.360187 2.167613 2.713390 16 H 4.798260 4.399822 3.193130 2.165940 2.902620 17 C 3.789205 2.504648 1.488451 2.513353 3.797573 18 H 4.335092 3.102099 2.145288 2.975740 4.251965 19 H 4.025156 2.641146 2.165045 3.423746 4.577118 6 7 8 9 10 6 C 0.000000 7 H 2.162072 0.000000 8 H 3.405920 2.480503 0.000000 9 H 2.151504 4.302669 4.969120 0.000000 10 H 1.088310 2.490857 4.304537 2.476772 0.000000 11 O 4.914414 6.211044 4.972460 4.063405 5.868616 12 S 5.215251 6.005579 4.302610 4.960948 6.253130 13 O 5.113742 5.866064 4.428847 4.946846 6.067973 14 C 3.778951 5.396157 4.716409 2.663805 4.638167 15 H 4.065763 5.872722 5.459162 2.547465 4.773655 16 H 4.188294 5.863606 5.280370 2.904810 4.962438 17 C 4.295837 4.660202 2.707766 4.675832 5.384140 18 H 4.800541 5.185561 3.253433 5.066223 5.868512 19 H 4.818942 4.709314 2.398801 5.537032 5.886262 11 12 13 14 15 11 O 0.000000 12 S 1.670484 0.000000 13 O 2.606863 1.460738 0.000000 14 C 1.427950 2.707287 3.229245 0.000000 15 H 2.034185 3.244927 3.373079 1.112148 0.000000 16 H 1.995666 3.495902 4.255476 1.112878 1.814664 17 C 2.591997 1.829809 2.670030 2.986733 3.874927 18 H 2.764255 2.412834 3.582808 3.229312 4.263674 19 H 3.588996 2.437042 2.987886 4.048749 4.866794 16 17 18 19 16 H 0.000000 17 C 3.577963 0.000000 18 H 3.485049 1.107817 0.000000 19 H 4.680107 1.104810 1.770186 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 2.880283 -0.878985 0.143517 2 6 0 1.657727 -1.430013 -0.238390 3 6 0 0.525454 -0.611928 -0.399808 4 6 0 0.628811 0.769120 -0.166388 5 6 0 1.863294 1.313676 0.228654 6 6 0 2.983801 0.498210 0.378586 7 1 0 3.753064 -1.519160 0.264543 8 1 0 1.577835 -2.502024 -0.410178 9 1 0 1.947140 2.382999 0.421876 10 1 0 3.935508 0.929513 0.682969 11 8 0 -1.812197 1.134948 -0.484222 12 16 0 -2.144709 -0.401234 0.081551 13 8 0 -1.893602 -0.537105 1.514115 14 6 0 -0.518727 1.722175 -0.338828 15 1 0 -0.597960 2.416431 0.526391 16 1 0 -0.409143 2.313108 -1.275464 17 6 0 -0.771095 -1.216119 -0.811392 18 1 0 -0.939430 -1.074786 -1.897185 19 1 0 -0.802567 -2.305913 -0.632609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0378966 0.7700394 0.6477480 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 344.3186449665 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.020098 0.003146 -0.000997 Ang= 2.33 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) = -0.774782368186E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-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 0.000244639 0.000376865 -0.000277357 2 6 -0.000418925 -0.000293591 -0.000065046 3 6 0.001236500 -0.001153670 0.000843424 4 6 -0.001926568 0.001412565 0.000641422 5 6 0.000038735 -0.000075942 -0.000103059 6 6 0.000037599 -0.000756137 0.000175193 7 1 0.000146010 0.000158201 0.000007181 8 1 -0.000057500 0.000025709 0.000003109 9 1 0.000077098 -0.000077287 0.000085543 10 1 -0.000018954 -0.000065731 0.000066150 11 8 0.001390724 0.003258560 -0.000434989 12 16 0.001122567 -0.003088769 0.000846840 13 8 -0.000093038 0.000321875 0.000161231 14 6 -0.000680271 0.001855052 -0.001233708 15 1 0.000019797 -0.000233167 0.000283954 16 1 0.000031201 -0.000265393 -0.000319933 17 6 -0.001002909 -0.001510324 -0.000498898 18 1 0.000030481 -0.000055027 0.000032697 19 1 -0.000177185 0.000166209 -0.000213756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258560 RMS 0.000885686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503853 RMS 0.000571851 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.73D-04 DEPred=-1.53D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 1.4270D+00 2.5393D+00 Trust test= 1.13D+00 RLast= 8.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00016 0.00524 0.00826 0.01165 0.01229 Eigenvalues --- 0.01696 0.01825 0.02273 0.02693 0.02778 Eigenvalues --- 0.02987 0.03545 0.03891 0.04352 0.04516 Eigenvalues --- 0.05787 0.06675 0.07481 0.08625 0.09088 Eigenvalues --- 0.09381 0.10919 0.11009 0.11090 0.11134 Eigenvalues --- 0.14475 0.15101 0.15260 0.15655 0.15815 Eigenvalues --- 0.16281 0.19341 0.20768 0.24495 0.25310 Eigenvalues --- 0.25431 0.26324 0.26497 0.26974 0.27801 Eigenvalues --- 0.28020 0.28467 0.34450 0.39598 0.40289 Eigenvalues --- 0.49462 0.50970 0.52550 0.53491 0.54199 Eigenvalues --- 0.68924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.37302034D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34393 1.21214 0.00000 -0.55606 Iteration 1 RMS(Cart)= 0.04969073 RMS(Int)= 0.00381972 Iteration 2 RMS(Cart)= 0.00246189 RMS(Int)= 0.00321173 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00321172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00321172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 -0.00044 0.00016 -0.00114 -0.00025 2.63463 R2 2.64740 -0.00064 -0.00110 0.00097 0.00101 2.64841 R3 2.05817 -0.00021 0.00177 -0.00176 0.00001 2.05818 R4 2.65731 0.00019 -0.00305 0.00446 0.00102 2.65833 R5 2.05720 -0.00003 -0.00033 0.00047 0.00014 2.05734 R6 2.65401 0.00201 -0.00003 -0.00171 -0.00243 2.65159 R7 2.81276 -0.00070 -0.00097 0.00140 0.00304 2.81580 R8 2.65676 -0.00011 0.00005 0.00185 0.00117 2.65793 R9 2.83767 0.00175 0.00219 0.00008 0.00023 2.83789 R10 2.63412 0.00022 -0.00162 0.00046 -0.00077 2.63335 R11 2.05956 -0.00012 0.00023 -0.00007 0.00015 2.05971 R12 2.05661 -0.00002 -0.00025 0.00020 -0.00004 2.05656 R13 3.15676 0.00350 -0.00464 0.01032 0.00446 3.16122 R14 2.69843 0.00203 -0.00190 -0.00025 -0.00487 2.69356 R15 2.76039 -0.00025 0.00209 -0.00045 0.00164 2.76203 R16 3.45784 0.00053 -0.00515 -0.00091 -0.00363 3.45421 R17 2.10166 -0.00035 0.00252 -0.00137 0.00114 2.10280 R18 2.10303 -0.00041 0.00403 -0.00331 0.00072 2.10376 R19 2.09347 0.00001 -0.00070 0.00197 0.00127 2.09474 R20 2.08779 -0.00021 -0.00033 0.00113 0.00080 2.08859 A1 2.09352 0.00030 -0.00050 -0.00062 -0.00058 2.09294 A2 2.09530 -0.00014 0.00010 0.00061 0.00044 2.09574 A3 2.09435 -0.00016 0.00039 0.00002 0.00014 2.09449 A4 2.10313 0.00001 0.00074 0.00147 0.00118 2.10430 A5 2.09063 -0.00005 -0.00011 -0.00086 -0.00046 2.09017 A6 2.08943 0.00005 -0.00062 -0.00061 -0.00072 2.08871 A7 2.08719 -0.00015 0.00009 -0.00112 -0.00111 2.08608 A8 2.09091 -0.00059 0.00014 -0.00928 -0.00479 2.08612 A9 2.10508 0.00074 0.00002 0.01042 0.00589 2.11097 A10 2.08542 -0.00050 -0.00082 -0.00051 0.00075 2.08617 A11 2.15170 0.00029 0.00279 0.01134 0.00496 2.15666 A12 2.04592 0.00021 -0.00217 -0.01049 -0.00564 2.04029 A13 2.10536 0.00008 0.00055 0.00154 0.00037 2.10574 A14 2.09140 -0.00011 -0.00035 -0.00082 -0.00031 2.09109 A15 2.08642 0.00004 -0.00020 -0.00072 -0.00006 2.08636 A16 2.09169 0.00027 -0.00008 -0.00070 -0.00060 2.09109 A17 2.09570 -0.00022 0.00079 -0.00044 0.00025 2.09596 A18 2.09578 -0.00005 -0.00071 0.00115 0.00035 2.09612 A19 2.12233 -0.00080 0.01522 -0.02055 -0.02294 2.09939 A20 1.96435 -0.00071 -0.00260 -0.00513 -0.00631 1.95804 A21 1.66577 0.00103 0.00592 -0.00865 -0.01206 1.65371 A22 1.88401 -0.00047 0.00778 -0.00386 0.00395 1.88796 A23 2.02964 -0.00037 0.01597 -0.00734 -0.00757 2.02207 A24 1.94046 -0.00007 0.00042 -0.00797 -0.00514 1.93532 A25 1.93736 0.00021 -0.00886 0.00871 0.00455 1.94191 A26 1.84564 0.00036 -0.00580 0.01397 0.01396 1.85960 A27 1.79452 -0.00013 -0.00129 -0.00805 -0.00484 1.78969 A28 1.90743 0.00000 -0.00060 0.00130 -0.00034 1.90709 A29 1.91579 -0.00005 0.00175 0.01137 0.01112 1.92691 A30 1.93007 -0.00008 -0.00151 -0.00327 -0.00520 1.92488 A31 1.96110 0.00000 -0.00025 -0.00338 -0.00235 1.95875 A32 1.88327 -0.00011 -0.00116 -0.00219 -0.00306 1.88021 A33 1.91658 0.00019 0.00191 -0.00304 -0.00024 1.91634 A34 1.85472 0.00005 -0.00060 0.00004 -0.00084 1.85388 D1 0.00803 0.00001 0.00605 -0.00683 -0.00062 0.00741 D2 -3.13038 0.00006 0.00538 -0.00696 -0.00143 -3.13181 D3 -3.13954 0.00000 0.00283 -0.00299 -0.00011 -3.13965 D4 0.00524 0.00005 0.00216 -0.00312 -0.00092 0.00432 D5 -0.00088 -0.00001 -0.00632 0.00669 0.00036 -0.00051 D6 3.13473 -0.00002 -0.00609 0.00705 0.00084 3.13557 D7 -3.13650 0.00001 -0.00310 0.00285 -0.00015 -3.13665 D8 -0.00089 -0.00001 -0.00287 0.00321 0.00033 -0.00056 D9 -0.00628 0.00004 -0.00069 0.00063 -0.00014 -0.00642 D10 3.13884 0.00022 -0.00405 -0.00578 -0.00957 3.12927 D11 3.13214 -0.00001 -0.00002 0.00076 0.00066 3.13280 D12 -0.00593 0.00017 -0.00338 -0.00565 -0.00877 -0.01470 D13 -0.00255 -0.00009 -0.00435 0.00564 0.00115 -0.00140 D14 3.12059 0.00040 -0.02098 0.02776 0.00708 3.12767 D15 3.13548 -0.00027 -0.00135 0.01206 0.01070 -3.13700 D16 -0.02455 0.00021 -0.01798 0.03418 0.01663 -0.00793 D17 2.47033 0.00018 0.00237 0.05085 0.05427 2.52460 D18 -1.73694 -0.00003 0.00133 0.05327 0.05422 -1.68272 D19 0.33232 -0.00002 -0.00088 0.04892 0.04818 0.38050 D20 -0.66770 0.00037 -0.00080 0.04440 0.04471 -0.62298 D21 1.40822 0.00016 -0.00184 0.04681 0.04467 1.45288 D22 -2.80571 0.00016 -0.00405 0.04247 0.03863 -2.76709 D23 0.00972 0.00009 0.00410 -0.00579 -0.00143 0.00829 D24 -3.12991 0.00013 0.00323 -0.00502 -0.00151 -3.13142 D25 -3.11454 -0.00036 0.02030 -0.02681 -0.00707 -3.12161 D26 0.02903 -0.00033 0.01942 -0.02603 -0.00715 0.02187 D27 0.22241 -0.00070 0.02952 -0.15058 -0.12196 0.10045 D28 2.33544 -0.00054 0.03379 -0.14377 -0.11304 2.22240 D29 -1.82046 -0.00044 0.02674 -0.14158 -0.11388 -1.93434 D30 -2.93724 -0.00023 0.01300 -0.12883 -0.11612 -3.05336 D31 -0.82421 -0.00007 0.01726 -0.12202 -0.10720 -0.93140 D32 1.30308 0.00003 0.01022 -0.11983 -0.10804 1.19504 D33 -0.00802 -0.00005 0.00122 -0.00038 0.00067 -0.00735 D34 3.13956 -0.00003 0.00098 -0.00073 0.00019 3.13975 D35 3.13161 -0.00009 0.00210 -0.00115 0.00076 3.13236 D36 -0.00400 -0.00007 0.00185 -0.00150 0.00028 -0.00372 D37 1.01016 0.00036 0.01277 -0.10346 -0.09040 0.91976 D38 -0.94469 0.00057 0.00205 -0.09356 -0.08736 -1.03205 D39 0.40277 -0.00029 -0.01884 0.17708 0.15552 0.55828 D40 -1.76000 -0.00025 -0.02442 0.18142 0.15639 -1.60361 D41 2.52321 -0.00033 -0.02132 0.17802 0.15349 2.67670 D42 1.02652 -0.00052 0.01046 -0.02356 -0.01636 1.01016 D43 -1.07797 -0.00033 0.01181 -0.02494 -0.01470 -1.09267 D44 -3.09246 -0.00042 0.01215 -0.02217 -0.01190 -3.10435 D45 -0.99516 -0.00005 0.00838 -0.01348 -0.00566 -1.00082 D46 -3.09965 0.00015 0.00973 -0.01486 -0.00401 -3.10366 D47 1.16905 0.00005 0.01007 -0.01209 -0.00120 1.16784 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.202996 0.001800 NO RMS Displacement 0.049628 0.001200 NO Predicted change in Energy=-7.321343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785055 1.053236 0.085162 2 6 0 -1.535468 0.708867 0.598683 3 6 0 -0.462153 1.616143 0.537617 4 6 0 -0.653237 2.874534 -0.052969 5 6 0 -1.914661 3.210055 -0.576918 6 6 0 -2.975811 2.309627 -0.505798 7 1 0 -3.611001 0.345266 0.138298 8 1 0 -1.387740 -0.271273 1.048976 9 1 0 -2.065632 4.182631 -1.045211 10 1 0 -3.948548 2.579223 -0.912579 11 8 0 1.719306 3.516186 0.283637 12 16 0 2.216106 1.929144 0.102266 13 8 0 2.057120 1.454506 -1.270954 14 6 0 0.422615 3.917676 -0.151193 15 1 0 0.535882 4.273261 -1.199501 16 1 0 0.204202 4.786407 0.509831 17 6 0 0.859210 1.229915 1.107796 18 1 0 0.963850 1.625808 2.137879 19 1 0 0.976984 0.133687 1.184942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394189 0.000000 3 C 2.432582 1.406728 0.000000 4 C 2.807286 2.427570 1.403159 0.000000 5 C 2.418224 2.789581 2.427452 1.406516 0.000000 6 C 1.401478 2.420103 2.808578 2.432802 1.393510 7 H 1.089142 2.156849 3.419039 3.896428 3.405307 8 H 2.153080 1.088698 2.163456 3.413193 3.878250 9 H 3.404178 3.879496 3.415164 2.165761 1.089951 10 H 2.162831 3.406625 3.896862 3.418363 2.155763 11 O 5.137586 4.309739 2.904038 2.480722 3.746997 12 S 5.077314 3.976155 2.731405 3.025060 4.377814 13 O 5.044475 4.118034 3.105446 3.293327 4.397576 14 C 4.306975 3.833126 2.560142 1.501749 2.478876 15 H 4.800786 4.497650 3.327751 2.164480 2.742841 16 H 4.801310 4.434036 3.239657 2.169609 2.855782 17 C 3.789151 2.503032 1.490059 2.517865 3.801786 18 H 4.312283 3.075142 2.143459 2.995681 4.262134 19 H 4.025919 2.643283 2.165138 3.420861 4.574910 6 7 8 9 10 6 C 0.000000 7 H 2.162646 0.000000 8 H 3.405927 2.480392 0.000000 9 H 2.151171 4.302816 4.968140 0.000000 10 H 1.088287 2.491755 4.304737 2.476667 0.000000 11 O 4.911530 6.203872 4.958259 4.066416 5.867998 12 S 5.241232 6.038637 4.327332 4.972744 6.281358 13 O 5.162082 5.945082 4.497494 4.948808 6.120577 14 C 3.776356 5.395922 4.718590 2.657224 4.634461 15 H 4.082778 5.866471 5.422985 2.607660 4.802312 16 H 4.156733 5.866647 5.329643 2.816886 4.913272 17 C 4.298471 4.658897 2.702926 4.680670 5.386750 18 H 4.793493 5.154355 3.211636 5.084011 5.860541 19 H 4.818497 4.710609 2.402998 5.533990 5.885669 11 12 13 14 15 11 O 0.000000 12 S 1.672844 0.000000 13 O 2.604111 1.461605 0.000000 14 C 1.425370 2.689817 3.161120 0.000000 15 H 2.042879 3.164275 3.203849 1.112753 0.000000 16 H 1.990017 3.518213 4.207857 1.113261 1.815254 17 C 2.577992 1.827889 2.672804 2.999955 3.832769 18 H 2.753626 2.409123 3.583953 3.284120 4.281386 19 H 3.578365 2.435421 2.990432 4.051069 4.797522 16 17 18 19 16 H 0.000000 17 C 3.665411 0.000000 18 H 3.635518 1.108491 0.000000 19 H 4.764533 1.105232 1.770505 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 2.898045 -0.869199 0.141650 2 6 0 1.672534 -1.433574 -0.209585 3 6 0 0.530993 -0.626109 -0.363748 4 6 0 0.629423 0.757749 -0.153739 5 6 0 1.867596 1.317436 0.209530 6 6 0 2.996314 0.512825 0.352586 7 1 0 3.777186 -1.501663 0.257109 8 1 0 1.597114 -2.508641 -0.363883 9 1 0 1.947124 2.390537 0.383089 10 1 0 3.950291 0.955588 0.632329 11 8 0 -1.791683 1.105045 -0.568004 12 16 0 -2.156922 -0.399476 0.065577 13 8 0 -1.939883 -0.457690 1.509806 14 6 0 -0.524980 1.705490 -0.309915 15 1 0 -0.650685 2.331189 0.601632 16 1 0 -0.386807 2.367845 -1.193965 17 6 0 -0.763548 -1.251643 -0.755090 18 1 0 -0.914979 -1.168760 -1.850057 19 1 0 -0.794227 -2.331156 -0.520041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0638796 0.7641777 0.6435873 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 344.3010991173 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010396 0.002183 -0.000072 Ang= 1.22 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) = -0.775150161382E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 0.000388387 0.000588105 -0.000389512 2 6 -0.000559661 -0.000385138 -0.000083572 3 6 0.001764206 -0.001762768 0.001334248 4 6 -0.002785146 0.002056078 0.000579368 5 6 -0.000018449 -0.000206475 -0.000145329 6 6 0.000067157 -0.001075508 0.000265247 7 1 0.000192352 0.000206764 0.000005170 8 1 -0.000078644 0.000049042 -0.000002001 9 1 0.000106503 -0.000118972 0.000116931 10 1 -0.000017803 -0.000096678 0.000094882 11 8 0.002322085 0.004448678 -0.000595981 12 16 0.001349379 -0.004142172 0.001250596 13 8 -0.000077872 0.000451704 0.000195827 14 6 -0.001085984 0.002570377 -0.001692514 15 1 0.000068844 -0.000188142 0.000437566 16 1 0.000015952 -0.000446315 -0.000368013 17 6 -0.001403688 -0.002143576 -0.000705042 18 1 0.000015974 -0.000055441 -0.000007491 19 1 -0.000263590 0.000250438 -0.000290379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448678 RMS 0.001240454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004620084 RMS 0.000803963 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.68D-05 DEPred=-7.32D-05 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 2.4000D+00 1.2791D+00 Trust test= 5.02D-01 RLast= 4.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00053 0.00542 0.00866 0.01167 0.01229 Eigenvalues --- 0.01694 0.01827 0.02273 0.02694 0.02778 Eigenvalues --- 0.02987 0.03555 0.03890 0.04397 0.04552 Eigenvalues --- 0.05771 0.06671 0.07475 0.08617 0.09088 Eigenvalues --- 0.09369 0.10914 0.11002 0.11018 0.11115 Eigenvalues --- 0.13932 0.15073 0.15189 0.15568 0.15751 Eigenvalues --- 0.16275 0.19243 0.20746 0.24428 0.25289 Eigenvalues --- 0.25430 0.26321 0.26497 0.27026 0.27831 Eigenvalues --- 0.28072 0.28624 0.34367 0.39962 0.40593 Eigenvalues --- 0.49462 0.51455 0.52611 0.53649 0.55332 Eigenvalues --- 0.68913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.13734308D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.93250 -4.18765 4.72185 -1.66312 0.19642 Iteration 1 RMS(Cart)= 0.09838603 RMS(Int)= 0.10294925 Iteration 2 RMS(Cart)= 0.06915277 RMS(Int)= 0.03781438 Iteration 3 RMS(Cart)= 0.03672139 RMS(Int)= 0.00182790 Iteration 4 RMS(Cart)= 0.00173933 RMS(Int)= 0.00113683 Iteration 5 RMS(Cart)= 0.00000260 RMS(Int)= 0.00113683 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63463 -0.00066 0.00201 0.00001 0.00220 2.63683 R2 2.64841 -0.00094 -0.00347 -0.00002 -0.00320 2.64521 R3 2.05818 -0.00028 -0.00011 0.00004 -0.00007 2.05811 R4 2.65833 0.00018 -0.00433 -0.00012 -0.00455 2.65378 R5 2.05734 -0.00006 -0.00059 0.00002 -0.00057 2.05677 R6 2.65159 0.00297 0.00932 0.00017 0.00959 2.66118 R7 2.81580 -0.00103 -0.00929 0.00014 -0.00835 2.80745 R8 2.65793 -0.00013 -0.00673 0.00002 -0.00689 2.65104 R9 2.83789 0.00260 -0.00293 -0.00017 -0.00344 2.83446 R10 2.63335 0.00028 0.00403 -0.00006 0.00407 2.63743 R11 2.05971 -0.00017 -0.00079 0.00001 -0.00077 2.05894 R12 2.05656 -0.00004 0.00017 0.00000 0.00016 2.05673 R13 3.16122 0.00462 -0.00611 -0.00187 -0.00874 3.15247 R14 2.69356 0.00303 0.01811 0.00057 0.01749 2.71105 R15 2.76203 -0.00032 -0.00631 0.00013 -0.00618 2.75585 R16 3.45421 0.00076 0.01663 0.00018 0.01777 3.47198 R17 2.10280 -0.00047 -0.00483 0.00005 -0.00478 2.09802 R18 2.10376 -0.00057 -0.00465 0.00007 -0.00458 2.09918 R19 2.09474 -0.00003 -0.00503 -0.00009 -0.00512 2.08962 R20 2.08859 -0.00030 -0.00244 0.00007 -0.00237 2.08621 A1 2.09294 0.00044 0.00345 -0.00006 0.00355 2.09649 A2 2.09574 -0.00020 -0.00247 0.00002 -0.00253 2.09321 A3 2.09449 -0.00024 -0.00099 0.00004 -0.00103 2.09346 A4 2.10430 0.00002 -0.00590 0.00014 -0.00600 2.09830 A5 2.09017 -0.00007 0.00205 -0.00008 0.00210 2.09227 A6 2.08871 0.00006 0.00383 -0.00007 0.00389 2.09260 A7 2.08608 -0.00021 0.00324 -0.00012 0.00309 2.08916 A8 2.08612 -0.00088 0.02198 -0.00041 0.02263 2.10875 A9 2.11097 0.00109 -0.02557 0.00053 -0.02602 2.08494 A10 2.08617 -0.00075 0.00073 -0.00001 0.00119 2.08736 A11 2.15666 0.00024 -0.03790 0.00012 -0.03981 2.11685 A12 2.04029 0.00051 0.03684 -0.00010 0.03841 2.07869 A13 2.10574 0.00011 -0.00403 0.00004 -0.00440 2.10133 A14 2.09109 -0.00015 0.00214 0.00009 0.00243 2.09352 A15 2.08636 0.00004 0.00189 -0.00013 0.00197 2.08833 A16 2.09109 0.00039 0.00247 0.00000 0.00254 2.09363 A17 2.09596 -0.00032 -0.00107 0.00004 -0.00106 2.09489 A18 2.09612 -0.00007 -0.00141 -0.00004 -0.00149 2.09464 A19 2.09939 -0.00100 0.06773 0.00106 0.06112 2.16051 A20 1.95804 -0.00097 0.01433 0.00056 0.01516 1.97320 A21 1.65371 0.00146 0.05071 0.00044 0.04766 1.70137 A22 1.88796 -0.00059 -0.01919 -0.00024 -0.01849 1.86946 A23 2.02207 -0.00055 0.00340 -0.00069 -0.00242 2.01966 A24 1.93532 -0.00007 0.02330 0.00023 0.02425 1.95958 A25 1.94191 0.00033 -0.00939 0.00060 -0.00736 1.93455 A26 1.85960 0.00043 -0.05138 0.00043 -0.04879 1.81081 A27 1.78969 -0.00010 0.03167 -0.00026 0.03256 1.82225 A28 1.90709 -0.00001 0.00105 -0.00035 0.00041 1.90750 A29 1.92691 -0.00009 -0.03956 0.00075 -0.03870 1.88821 A30 1.92488 -0.00011 0.01957 0.00026 0.01930 1.94418 A31 1.95875 -0.00002 0.00729 -0.00032 0.00745 1.96621 A32 1.88021 -0.00014 0.01337 -0.00025 0.01303 1.89324 A33 1.91634 0.00028 -0.00200 -0.00019 -0.00219 1.91416 A34 1.85388 0.00008 0.00307 -0.00029 0.00282 1.85670 D1 0.00741 0.00002 0.00119 0.00039 0.00163 0.00904 D2 -3.13181 0.00009 0.00480 0.00032 0.00522 -3.12658 D3 -3.13965 0.00000 0.00004 0.00011 0.00013 -3.13953 D4 0.00432 0.00007 0.00364 0.00004 0.00372 0.00804 D5 -0.00051 -0.00001 -0.00056 -0.00021 -0.00082 -0.00133 D6 3.13557 -0.00003 -0.00219 -0.00033 -0.00258 3.13299 D7 -3.13665 0.00001 0.00060 0.00007 0.00069 -3.13595 D8 -0.00056 -0.00001 -0.00103 -0.00004 -0.00107 -0.00163 D9 -0.00642 0.00005 0.00076 -0.00002 0.00081 -0.00561 D10 3.12927 0.00031 0.03262 0.00156 0.03435 -3.11956 D11 3.13280 -0.00002 -0.00284 0.00004 -0.00279 3.13001 D12 -0.01470 0.00024 0.02901 0.00162 0.03076 0.01606 D13 -0.00140 -0.00012 -0.00333 -0.00052 -0.00404 -0.00544 D14 3.12767 0.00053 -0.01777 0.00029 -0.01734 3.11033 D15 -3.13700 -0.00038 -0.03494 -0.00212 -0.03730 3.10889 D16 -0.00793 0.00027 -0.04938 -0.00131 -0.05059 -0.05852 D17 2.52460 0.00024 -0.20044 0.00150 -0.19874 2.32586 D18 -1.68272 -0.00005 -0.19693 0.00182 -0.19524 -1.87796 D19 0.38050 -0.00004 -0.17482 0.00142 -0.17359 0.20691 D20 -0.62298 0.00051 -0.16858 0.00310 -0.16518 -0.78816 D21 1.45288 0.00021 -0.16507 0.00342 -0.16168 1.29120 D22 -2.76709 0.00022 -0.14295 0.00302 -0.14002 -2.90711 D23 0.00829 0.00012 0.00399 0.00070 0.00488 0.01317 D24 -3.13142 0.00017 0.00516 0.00041 0.00571 -3.12571 D25 -3.12161 -0.00048 0.01860 -0.00006 0.01844 -3.10317 D26 0.02187 -0.00043 0.01977 -0.00035 0.01926 0.04113 D27 0.10045 -0.00085 0.48489 -0.00078 0.48316 0.58361 D28 2.22240 -0.00074 0.43720 -0.00055 0.43543 2.65783 D29 -1.93434 -0.00058 0.44814 -0.00042 0.44780 -1.48654 D30 -3.05336 -0.00023 0.47029 0.00001 0.46969 -2.58367 D31 -0.93140 -0.00012 0.42259 0.00025 0.42195 -0.50945 D32 1.19504 0.00003 0.43353 0.00038 0.43432 1.62936 D33 -0.00735 -0.00006 -0.00207 -0.00034 -0.00247 -0.00982 D34 3.13975 -0.00004 -0.00044 -0.00022 -0.00072 3.13904 D35 3.13236 -0.00011 -0.00323 -0.00005 -0.00329 3.12907 D36 -0.00372 -0.00009 -0.00160 0.00007 -0.00154 -0.00526 D37 0.91976 0.00065 0.42111 0.00029 0.42058 1.34034 D38 -1.03205 0.00086 0.41321 0.00021 0.41350 -0.61856 D39 0.55828 -0.00067 -0.66893 0.00136 -0.66787 -0.10959 D40 -1.60361 -0.00054 -0.66112 0.00120 -0.66037 -2.26398 D41 2.67670 -0.00064 -0.65560 0.00153 -0.65518 2.02152 D42 1.01016 -0.00067 0.02433 -0.00271 0.02024 1.03040 D43 -1.09267 -0.00040 0.01583 -0.00331 0.01177 -1.08090 D44 -3.10435 -0.00056 0.00582 -0.00273 0.00237 -3.10198 D45 -1.00082 -0.00006 -0.00664 -0.00344 -0.01051 -1.01133 D46 -3.10366 0.00022 -0.01514 -0.00404 -0.01897 -3.12263 D47 1.16784 0.00005 -0.02515 -0.00345 -0.02837 1.13947 Item Value Threshold Converged? Maximum Force 0.004620 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.777794 0.001800 NO RMS Displacement 0.191576 0.001200 NO Predicted change in Energy=-1.262064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751703 1.030663 0.028602 2 6 0 -1.517830 0.719019 0.600826 3 6 0 -0.470318 1.653993 0.575086 4 6 0 -0.668006 2.906596 -0.037309 5 6 0 -1.908344 3.204321 -0.621232 6 6 0 -2.947965 2.273901 -0.583964 7 1 0 -3.561418 0.302707 0.052961 8 1 0 -1.365151 -0.254127 1.063732 9 1 0 -2.062825 4.165953 -1.109601 10 1 0 -3.908464 2.512348 -1.036887 11 8 0 1.755719 3.447730 -0.127954 12 16 0 2.150031 1.828693 -0.049303 13 8 0 1.880026 1.114106 -1.291561 14 6 0 0.412828 3.946509 -0.050373 15 1 0 0.332678 4.625832 -0.924839 16 1 0 0.394641 4.547195 0.883870 17 6 0 0.857291 1.325902 1.155546 18 1 0 1.029499 1.870975 2.102113 19 1 0 0.965276 0.252582 1.390252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395351 0.000000 3 C 2.427324 1.404322 0.000000 4 C 2.804508 2.432060 1.408234 0.000000 5 C 2.420398 2.796901 2.429529 1.402870 0.000000 6 C 1.399785 2.422121 2.804713 2.428445 1.395665 7 H 1.089106 2.156322 3.413720 3.893613 3.406839 8 H 2.155158 1.088396 2.163429 3.418842 3.885232 9 H 3.405892 3.886378 3.418215 2.163633 1.089543 10 H 2.160730 3.407825 3.893081 3.413966 2.156868 11 O 5.116989 4.323553 2.943976 2.485052 3.705122 12 S 4.966882 3.886805 2.699372 3.017176 4.323178 13 O 4.816919 3.909303 3.049584 3.358368 4.378366 14 C 4.303795 3.816830 2.535108 1.499930 2.502911 15 H 4.831946 4.584237 3.424384 2.178268 2.671152 16 H 4.795515 4.288659 3.035477 2.160869 3.061435 17 C 3.792361 2.513408 1.485639 2.499606 3.786045 18 H 4.393524 3.173287 2.151358 2.920815 4.222006 19 H 4.034282 2.646993 2.165497 3.427730 4.584378 6 7 8 9 10 6 C 0.000000 7 H 2.160464 0.000000 8 H 3.407511 2.480990 0.000000 9 H 2.153979 4.303719 4.974659 0.000000 10 H 1.088373 2.488116 4.305163 2.479129 0.000000 11 O 4.869338 6.180278 4.986351 4.007587 5.812407 12 S 5.145254 5.912676 4.234796 4.933069 6.176413 13 O 5.015507 5.663517 4.236820 4.989284 5.960416 14 C 3.791736 5.392828 4.695507 2.701662 4.658712 15 H 4.050974 5.899956 5.536339 2.446234 4.739901 16 H 4.300629 5.861441 5.116827 3.187226 5.132897 17 C 4.290054 4.667719 2.728400 4.660886 5.378368 18 H 4.816386 5.266403 3.365805 5.014429 5.886269 19 H 4.826666 4.720362 2.407127 5.543747 5.894988 11 12 13 14 15 11 O 0.000000 12 S 1.668217 0.000000 13 O 2.610600 1.458336 0.000000 14 C 1.434627 2.739164 3.422824 0.000000 15 H 2.011963 3.448670 3.854995 1.110224 0.000000 16 H 2.021174 3.367857 4.327236 1.110839 1.811478 17 C 2.637556 1.837291 2.660673 2.918796 3.936085 18 H 2.826084 2.426102 3.579563 3.053083 4.151775 19 H 3.624737 2.441329 2.961606 4.003210 4.988501 16 17 18 19 16 H 0.000000 17 C 3.265668 0.000000 18 H 3.008208 1.105780 0.000000 19 H 4.361852 1.103975 1.769199 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 2.824366 -0.914672 0.152917 2 6 0 1.609764 -1.421146 -0.311014 3 6 0 0.510589 -0.566221 -0.492775 4 6 0 0.636995 0.805040 -0.198174 5 6 0 1.858857 1.301155 0.280331 6 6 0 2.949884 0.447469 0.449928 7 1 0 3.674311 -1.581653 0.290323 8 1 0 1.512475 -2.483367 -0.527409 9 1 0 1.958628 2.358366 0.524166 10 1 0 3.895626 0.839484 0.819322 11 8 0 -1.813592 1.217447 -0.203441 12 16 0 -2.114869 -0.393080 0.110225 13 8 0 -1.803316 -0.775675 1.482558 14 6 0 -0.501453 1.756871 -0.416676 15 1 0 -0.459404 2.628037 0.270273 16 1 0 -0.518487 2.118191 -1.466971 17 6 0 -0.796664 -1.095781 -0.959442 18 1 0 -1.000618 -0.801841 -2.005746 19 1 0 -0.843396 -2.198402 -0.931052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9723072 0.7875552 0.6593471 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 344.5155671659 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 -0.041610 -0.006538 0.002115 Ang= -4.83 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) = -0.771638894548E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-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 0.000030675 0.000112782 -0.000042166 2 6 -0.000001090 0.000024220 -0.000027479 3 6 0.000172254 -0.000153154 -0.000026523 4 6 -0.000371741 -0.000007766 0.000668874 5 6 0.000009888 0.000004685 0.000003414 6 6 0.000063104 -0.000133506 0.000018244 7 1 0.000005949 0.000015012 0.000004696 8 1 -0.000004371 0.000010530 -0.000003431 9 1 0.000023389 -0.000005747 0.000022655 10 1 0.000006345 -0.000007869 0.000008915 11 8 -0.000075636 0.001437125 0.000182912 12 16 0.000274878 -0.001154160 0.000316186 13 8 -0.000046017 0.000065536 -0.000103088 14 6 0.000177039 0.000145849 -0.000757784 15 1 -0.000043660 -0.000096059 -0.000023784 16 1 0.000023267 -0.000002831 -0.000046163 17 6 -0.000215511 -0.000270776 -0.000165950 18 1 0.000022484 -0.000027623 0.000015003 19 1 -0.000051247 0.000043752 -0.000044532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437125 RMS 0.000299296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286907 RMS 0.000164523 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 DE= 3.51D-04 DEPred=-1.26D-03 R=-2.78D-01 Trust test=-2.78D-01 RLast= 1.75D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00509 0.00772 0.01158 0.01232 Eigenvalues --- 0.01689 0.01799 0.02273 0.02690 0.02783 Eigenvalues --- 0.02988 0.03606 0.03813 0.04291 0.04491 Eigenvalues --- 0.05746 0.06674 0.07504 0.08612 0.09098 Eigenvalues --- 0.09319 0.10847 0.10938 0.11014 0.11117 Eigenvalues --- 0.14794 0.15120 0.15605 0.15984 0.16263 Eigenvalues --- 0.16337 0.19272 0.20709 0.24521 0.25250 Eigenvalues --- 0.25455 0.25988 0.26360 0.26515 0.27418 Eigenvalues --- 0.27902 0.28242 0.33686 0.38934 0.40308 Eigenvalues --- 0.48022 0.50303 0.52704 0.52945 0.54763 Eigenvalues --- 0.68795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.66460176D-05. EnCoef did 66 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00114 0.64349 0.00000 0.00000 0.35537 Iteration 1 RMS(Cart)= 0.10090392 RMS(Int)= 0.07617692 Iteration 2 RMS(Cart)= 0.06795997 RMS(Int)= 0.01523773 Iteration 3 RMS(Cart)= 0.01605550 RMS(Int)= 0.00065010 Iteration 4 RMS(Cart)= 0.00032254 RMS(Int)= 0.00058552 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00058552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 -0.00007 -0.00145 -0.00174 -0.00304 2.63380 R2 2.64521 -0.00016 0.00204 -0.00163 0.00069 2.64590 R3 2.05811 -0.00001 0.00003 -0.00094 -0.00091 2.05721 R4 2.65378 -0.00006 0.00296 0.00335 0.00620 2.65998 R5 2.05677 -0.00001 0.00037 0.00028 0.00065 2.05742 R6 2.66118 0.00011 -0.00641 0.00286 -0.00481 2.65636 R7 2.80745 -0.00022 0.00524 -0.00150 0.00359 2.81104 R8 2.65104 -0.00006 0.00451 0.00152 0.00587 2.65691 R9 2.83446 0.00035 0.00246 0.00510 0.00667 2.84113 R10 2.63743 -0.00003 -0.00267 -0.00024 -0.00279 2.63463 R11 2.05894 -0.00002 0.00050 -0.00012 0.00038 2.05931 R12 2.05673 -0.00001 -0.00010 0.00008 -0.00002 2.05671 R13 3.15247 0.00129 0.00750 0.01233 0.02090 3.17338 R14 2.71105 0.00003 -0.01176 0.00380 -0.00777 2.70328 R15 2.75585 0.00006 0.00400 0.00045 0.00444 2.76030 R16 3.47198 0.00004 -0.01197 -0.00574 -0.01722 3.45476 R17 2.09802 -0.00004 0.00305 -0.00058 0.00247 2.10049 R18 2.09918 -0.00004 0.00302 -0.00286 0.00016 2.09935 R19 2.08962 0.00000 0.00340 0.00134 0.00474 2.09436 R20 2.08621 -0.00006 0.00155 0.00139 0.00293 2.08915 A1 2.09649 0.00002 -0.00233 -0.00078 -0.00308 2.09341 A2 2.09321 -0.00001 0.00166 0.00048 0.00212 2.09533 A3 2.09346 -0.00001 0.00068 0.00032 0.00098 2.09444 A4 2.09830 0.00001 0.00389 0.00304 0.00656 2.10486 A5 2.09227 -0.00001 -0.00137 -0.00184 -0.00302 2.08925 A6 2.09260 0.00000 -0.00252 -0.00120 -0.00353 2.08907 A7 2.08916 -0.00002 -0.00195 -0.00214 -0.00383 2.08533 A8 2.10875 -0.00008 -0.01468 -0.01601 -0.02921 2.07955 A9 2.08494 0.00009 0.01684 0.01842 0.03335 2.11829 A10 2.08736 -0.00006 -0.00082 -0.00278 -0.00305 2.08431 A11 2.11685 0.00026 0.02637 0.01727 0.04097 2.15782 A12 2.07869 -0.00020 -0.02537 -0.01414 -0.03764 2.04105 A13 2.10133 0.00002 0.00289 0.00346 0.00588 2.10721 A14 2.09352 -0.00004 -0.00163 -0.00201 -0.00340 2.09011 A15 2.08833 0.00001 -0.00126 -0.00145 -0.00247 2.08586 A16 2.09363 0.00002 -0.00166 -0.00074 -0.00242 2.09122 A17 2.09489 -0.00002 0.00068 -0.00005 0.00065 2.09554 A18 2.09464 0.00000 0.00098 0.00079 0.00178 2.09642 A19 2.16051 -0.00042 -0.03988 0.00605 -0.03341 2.12710 A20 1.97320 -0.00023 -0.01105 -0.01430 -0.02528 1.94792 A21 1.70137 0.00026 -0.03026 0.01172 -0.01774 1.68363 A22 1.86946 -0.00004 0.01220 -0.00361 0.00827 1.87773 A23 2.01966 0.00009 0.00228 0.01122 0.01142 2.03108 A24 1.95958 -0.00001 -0.01598 -0.01142 -0.02694 1.93264 A25 1.93455 -0.00007 0.00434 0.00409 0.00902 1.94357 A26 1.81081 0.00010 0.03177 -0.00033 0.03219 1.84300 A27 1.82225 -0.00015 -0.02133 -0.00601 -0.02666 1.79559 A28 1.90750 0.00004 -0.00018 0.00247 0.00214 1.90964 A29 1.88821 0.00003 0.02523 0.01698 0.04149 1.92971 A30 1.94418 -0.00002 -0.01249 -0.00408 -0.01622 1.92796 A31 1.96621 -0.00002 -0.00492 -0.00580 -0.01071 1.95549 A32 1.89324 -0.00007 -0.00851 0.00015 -0.00865 1.88459 A33 1.91416 0.00007 0.00150 -0.00781 -0.00555 1.90861 A34 1.85670 0.00001 -0.00191 0.00015 -0.00194 1.85476 D1 0.00904 0.00002 -0.00120 -0.00507 -0.00620 0.00284 D2 -3.12658 0.00002 -0.00356 -0.00518 -0.00864 -3.13522 D3 -3.13953 0.00000 -0.00019 -0.00195 -0.00212 3.14154 D4 0.00804 0.00000 -0.00256 -0.00207 -0.00457 0.00347 D5 -0.00133 -0.00001 0.00076 0.00419 0.00494 0.00361 D6 3.13299 -0.00002 0.00186 0.00505 0.00691 3.13990 D7 -3.13595 0.00000 -0.00025 0.00107 0.00087 -3.13509 D8 -0.00163 0.00000 0.00085 0.00194 0.00283 0.00120 D9 -0.00561 0.00000 -0.00062 0.00086 0.00010 -0.00551 D10 -3.11956 0.00002 -0.02246 -0.01091 -0.03298 3.13064 D11 3.13001 0.00000 0.00175 0.00098 0.00254 3.13255 D12 0.01606 0.00002 -0.02009 -0.01080 -0.03054 -0.01448 D13 -0.00544 -0.00002 0.00287 0.00420 0.00720 0.00175 D14 3.11033 0.00012 0.01312 0.02029 0.03414 -3.13871 D15 3.10889 -0.00005 0.02451 0.01527 0.04002 -3.13428 D16 -0.05852 0.00009 0.03476 0.03136 0.06696 0.00844 D17 2.32586 0.00010 0.12786 0.05113 0.17968 2.50554 D18 -1.87796 0.00002 0.12561 0.05961 0.18536 -1.69260 D19 0.20691 0.00001 0.11141 0.05297 0.16476 0.37168 D20 -0.78816 0.00013 0.10601 0.03970 0.14656 -0.64160 D21 1.29120 0.00005 0.10377 0.04819 0.15224 1.44345 D22 -2.90711 0.00004 0.08956 0.04154 0.13165 -2.77546 D23 0.01317 0.00002 -0.00333 -0.00509 -0.00849 0.00469 D24 -3.12571 0.00004 -0.00385 -0.00418 -0.00813 -3.13384 D25 -3.10317 -0.00012 -0.01372 -0.02128 -0.03479 -3.13796 D26 0.04113 -0.00010 -0.01424 -0.02037 -0.03443 0.00670 D27 0.58361 -0.00030 -0.31428 -0.11167 -0.42605 0.15756 D28 2.65783 -0.00011 -0.28283 -0.11274 -0.39601 2.26183 D29 -1.48654 -0.00012 -0.29124 -0.11470 -0.40585 -1.89239 D30 -2.58367 -0.00016 -0.30392 -0.09550 -0.39926 -2.98293 D31 -0.50945 0.00003 -0.27247 -0.09657 -0.36921 -0.87866 D32 1.62936 0.00002 -0.28087 -0.09853 -0.37905 1.25030 D33 -0.00982 -0.00001 0.00153 0.00090 0.00242 -0.00740 D34 3.13904 0.00000 0.00043 0.00003 0.00046 3.13950 D35 3.12907 -0.00003 0.00204 -0.00001 0.00207 3.13113 D36 -0.00526 -0.00002 0.00095 -0.00087 0.00011 -0.00515 D37 1.34034 0.00007 -0.27098 -0.03871 -0.30936 1.03098 D38 -0.61856 0.00005 -0.26656 -0.03612 -0.30235 -0.92090 D39 -0.10959 0.00023 0.43213 0.10725 0.53939 0.42980 D40 -2.26398 0.00011 0.42706 0.11511 0.54229 -1.72170 D41 2.02152 0.00009 0.42362 0.11483 0.53811 2.55963 D42 1.03040 -0.00015 -0.01362 -0.04362 -0.05667 0.97373 D43 -1.08090 -0.00011 -0.00820 -0.04875 -0.05639 -1.13729 D44 -3.10198 -0.00011 -0.00201 -0.04477 -0.04637 3.13483 D45 -1.01133 0.00000 0.00732 -0.03178 -0.02435 -1.03568 D46 -3.12263 0.00005 0.01274 -0.03690 -0.02407 3.13649 D47 1.13947 0.00004 0.01893 -0.03292 -0.01405 1.12542 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.644392 0.001800 NO RMS Displacement 0.172358 0.001200 NO Predicted change in Energy=-3.182539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778772 1.048553 0.073453 2 6 0 -1.530109 0.710459 0.592163 3 6 0 -0.461530 1.625280 0.541358 4 6 0 -0.658816 2.887590 -0.044822 5 6 0 -1.921467 3.216029 -0.568859 6 6 0 -2.976737 2.306956 -0.507623 7 1 0 -3.599007 0.334138 0.117403 8 1 0 -1.378860 -0.271330 1.037770 9 1 0 -2.078435 4.190359 -1.031007 10 1 0 -3.950553 2.572464 -0.914709 11 8 0 1.740649 3.520957 0.197796 12 16 0 2.221220 1.914232 0.111431 13 8 0 2.079733 1.382461 -1.241642 14 6 0 0.416237 3.933127 -0.152084 15 1 0 0.488122 4.318313 -1.192258 16 1 0 0.228504 4.779265 0.542872 17 6 0 0.853578 1.235971 1.117294 18 1 0 0.957794 1.631382 2.147387 19 1 0 0.964419 0.138694 1.194041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393745 0.000000 3 C 2.433343 1.407601 0.000000 4 C 2.808960 2.429980 1.405687 0.000000 5 C 2.417745 2.789089 2.427855 1.405978 0.000000 6 C 1.400150 2.418898 2.809147 2.433943 1.394187 7 H 1.088626 2.155772 3.419144 3.897584 3.404467 8 H 2.152150 1.088738 2.164497 3.416028 3.877802 9 H 3.403123 3.878794 3.415603 2.164506 1.089742 10 H 2.161444 3.405330 3.897508 3.419289 2.156613 11 O 5.153000 4.330391 2.925956 2.493482 3.753909 12 S 5.074521 3.968961 2.732303 3.044085 4.395376 13 O 5.044406 4.104313 3.113851 3.346258 4.452438 14 C 4.310420 3.837677 2.564663 1.503460 2.480482 15 H 4.792280 4.502669 3.340612 2.163109 2.722089 16 H 4.814797 4.432870 3.228586 2.170519 2.881324 17 C 3.784005 2.496777 1.487540 2.523033 3.803238 18 H 4.313098 3.075140 2.143326 2.999545 4.263712 19 H 4.011863 2.629039 2.160849 3.424341 4.572324 6 7 8 9 10 6 C 0.000000 7 H 2.160993 0.000000 8 H 3.404264 2.478451 0.000000 9 H 2.151297 4.301328 4.967485 0.000000 10 H 1.088361 2.489768 4.302667 2.477082 0.000000 11 O 4.921905 6.218859 4.981800 4.067365 5.875976 12 S 5.249402 6.030902 4.312234 4.997295 6.291027 13 O 5.192433 5.932459 4.460113 5.021854 6.155270 14 C 3.779301 5.398846 4.723938 2.657454 4.637010 15 H 4.064422 5.856064 5.433550 2.574799 4.777746 16 H 4.182035 5.881328 5.323256 2.854097 4.945607 17 C 4.296357 4.651731 2.694821 4.684048 5.384694 18 H 4.794373 5.154427 3.211155 5.086181 5.861223 19 H 4.809339 4.692783 2.384009 5.534057 5.875970 11 12 13 14 15 11 O 0.000000 12 S 1.679278 0.000000 13 O 2.600025 1.460687 0.000000 14 C 1.430513 2.720909 3.234232 0.000000 15 H 2.033925 3.237721 3.339894 1.111529 0.000000 16 H 1.997248 3.516458 4.260260 1.110926 1.813989 17 C 2.617925 1.828181 2.662611 3.012846 3.868904 18 H 2.825643 2.412751 3.578579 3.298315 4.312009 19 H 3.610366 2.429841 2.953546 4.063285 4.836372 16 17 18 19 16 H 0.000000 17 C 3.643571 0.000000 18 H 3.607700 1.108287 0.000000 19 H 4.743468 1.105529 1.771166 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 2.888674 -0.888720 0.149389 2 6 0 1.660257 -1.436279 -0.216257 3 6 0 0.529069 -0.614333 -0.377996 4 6 0 0.643019 0.769848 -0.161170 5 6 0 1.886164 1.310502 0.211734 6 6 0 3.003509 0.490369 0.362334 7 1 0 3.757779 -1.532703 0.272065 8 1 0 1.573970 -2.509912 -0.375054 9 1 0 1.978940 2.381841 0.388266 10 1 0 3.961441 0.919855 0.649456 11 8 0 -1.799356 1.154385 -0.484253 12 16 0 -2.160914 -0.396508 0.048646 13 8 0 -1.961272 -0.530412 1.489416 14 6 0 -0.503261 1.732209 -0.303628 15 1 0 -0.587476 2.379765 0.595859 16 1 0 -0.387630 2.368300 -1.207051 17 6 0 -0.762747 -1.230974 -0.782642 18 1 0 -0.910563 -1.137853 -1.877074 19 1 0 -0.794913 -2.312687 -0.556688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0471752 0.7631682 0.6388563 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 343.8065263604 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999477 0.031571 0.007030 0.000333 Ang= 3.71 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) = -0.776514256344E-01 A.U. after 18 cycles NFock= 17 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 0.000093677 0.000192351 0.000037568 2 6 0.000251231 0.000204760 -0.000126220 3 6 -0.000464706 -0.000253795 0.000323463 4 6 -0.000253664 0.000074813 0.000859496 5 6 -0.000179602 -0.000211729 -0.000080364 6 6 0.000207582 0.000056501 -0.000010118 7 1 -0.000082385 -0.000075811 -0.000009752 8 1 0.000008263 0.000047335 -0.000018492 9 1 0.000004515 0.000010343 0.000015465 10 1 0.000041591 0.000006071 -0.000000849 11 8 -0.000064948 0.000519198 0.001030499 12 16 -0.001307198 0.000960065 -0.000205538 13 8 0.000264669 -0.000159637 -0.000242324 14 6 0.001198990 -0.001398474 -0.001456000 15 1 -0.000069179 0.000259954 -0.000115890 16 1 0.000127170 -0.000192264 0.000254141 17 6 0.000292493 -0.000030580 -0.000163254 18 1 -0.000004686 -0.000021235 -0.000108128 19 1 -0.000063813 0.000012136 0.000016297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456000 RMS 0.000449530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909606 RMS 0.000242173 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.88D-04 DEPred=-3.18D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.48D+00 DXNew= 1.2000D+00 4.4449D+00 Trust test= 1.53D+00 RLast= 1.48D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00460 0.00819 0.01147 0.01232 Eigenvalues --- 0.01626 0.01825 0.02282 0.02695 0.02784 Eigenvalues --- 0.02985 0.03632 0.03737 0.04466 0.04729 Eigenvalues --- 0.05743 0.06674 0.07675 0.08596 0.09081 Eigenvalues --- 0.09289 0.10916 0.11000 0.11071 0.11119 Eigenvalues --- 0.13401 0.15074 0.15137 0.15709 0.15921 Eigenvalues --- 0.16277 0.19717 0.22549 0.24685 0.25319 Eigenvalues --- 0.25425 0.26329 0.26510 0.27137 0.27834 Eigenvalues --- 0.28087 0.29239 0.37238 0.38785 0.41188 Eigenvalues --- 0.47677 0.50090 0.52535 0.52965 0.54944 Eigenvalues --- 0.69162 Eigenvalue 1 is 4.33D-06 Eigenvector: D40 D39 D41 D27 D30 1 0.36649 0.36616 0.36002 -0.29062 -0.27117 D29 D28 D32 D31 D37 1 -0.26989 -0.26826 -0.25044 -0.24881 -0.21138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.91936698D-05. DidBck=T Rises=F En-DIIS coefs: 0.60206 0.00000 0.39794 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11115903 RMS(Int)= 0.16302214 Iteration 2 RMS(Cart)= 0.08495834 RMS(Int)= 0.09619868 Iteration 3 RMS(Cart)= 0.07252084 RMS(Int)= 0.03856174 Iteration 4 RMS(Cart)= 0.03836435 RMS(Int)= 0.01987928 Iteration 5 RMS(Cart)= 0.00212772 RMS(Int)= 0.01979688 Iteration 6 RMS(Cart)= 0.00006389 RMS(Int)= 0.01979682 Iteration 7 RMS(Cart)= 0.00000302 RMS(Int)= 0.01979682 Iteration 8 RMS(Cart)= 0.00000009 RMS(Int)= 0.01979682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 -0.00004 0.00033 -0.00252 0.00297 2.63677 R2 2.64590 -0.00010 0.00100 0.00344 0.01225 2.65815 R3 2.05721 0.00011 0.00039 -0.00125 -0.00086 2.05634 R4 2.65998 -0.00040 -0.00066 0.00768 0.00446 2.66444 R5 2.05742 -0.00005 -0.00003 0.00088 0.00085 2.05826 R6 2.65636 -0.00028 -0.00190 -0.01213 -0.01916 2.63720 R7 2.81104 -0.00024 0.00189 0.00979 0.03196 2.84300 R8 2.65691 -0.00003 0.00040 0.00627 0.00149 2.65841 R9 2.84113 0.00017 -0.00129 0.00376 -0.01461 2.82651 R10 2.63463 -0.00028 -0.00051 -0.00288 -0.00081 2.63382 R11 2.05931 0.00000 0.00016 0.00052 0.00068 2.06000 R12 2.05671 -0.00004 -0.00006 -0.00005 -0.00011 2.05660 R13 3.17338 -0.00066 -0.00484 0.03623 0.02566 3.19904 R14 2.70328 -0.00089 -0.00387 -0.01949 -0.04239 2.66089 R15 2.76030 0.00026 0.00069 0.00690 0.00759 2.76789 R16 3.45476 -0.00014 -0.00022 -0.01790 -0.00288 3.45188 R17 2.10049 0.00019 0.00092 0.00246 0.00338 2.10386 R18 2.09935 -0.00001 0.00176 0.00075 0.00251 2.10185 R19 2.09436 -0.00011 0.00015 0.00709 0.00724 2.10160 R20 2.08915 -0.00002 -0.00022 0.00473 0.00451 2.09365 A1 2.09341 -0.00002 -0.00019 -0.00321 0.00038 2.09379 A2 2.09533 0.00001 0.00016 0.00235 0.00063 2.09596 A3 2.09444 0.00000 0.00002 0.00086 -0.00100 2.09344 A4 2.10486 -0.00003 -0.00022 0.00653 -0.00052 2.10434 A5 2.08925 0.00003 0.00037 -0.00321 0.00057 2.08981 A6 2.08907 0.00000 -0.00014 -0.00331 -0.00004 2.08903 A7 2.08533 0.00009 0.00030 -0.00520 -0.00620 2.07913 A8 2.07955 0.00026 0.00262 -0.03068 0.00025 2.07979 A9 2.11829 -0.00035 -0.00292 0.03570 0.00494 2.12323 A10 2.08431 -0.00002 0.00074 0.00135 0.01720 2.10151 A11 2.15782 0.00004 -0.00046 0.03351 -0.03135 2.12647 A12 2.04105 -0.00002 -0.00030 -0.03492 0.01282 2.05387 A13 2.10721 -0.00002 -0.00059 0.00389 -0.00869 2.09853 A14 2.09011 0.00000 0.00039 -0.00297 0.00342 2.09353 A15 2.08586 0.00002 0.00020 -0.00093 0.00526 2.09112 A16 2.09122 -0.00001 -0.00005 -0.00334 -0.00221 2.08900 A17 2.09554 0.00003 0.00017 0.00084 0.00041 2.09595 A18 2.09642 -0.00002 -0.00012 0.00252 0.00181 2.09823 A19 2.12710 -0.00091 -0.01103 -0.11676 -0.21773 1.90937 A20 1.94792 0.00015 0.00403 -0.03574 -0.02445 1.92347 A21 1.68363 0.00049 -0.01191 -0.03989 -0.10168 1.58195 A22 1.87773 0.00032 0.00407 0.01465 0.00525 1.88298 A23 2.03108 0.00060 -0.00358 -0.02692 -0.12831 1.90277 A24 1.93264 0.00016 0.00107 -0.02647 -0.01418 1.91846 A25 1.94357 -0.00041 -0.00066 0.01724 0.04960 1.99317 A26 1.84300 0.00005 0.00661 0.07532 0.10707 1.95007 A27 1.79559 -0.00051 -0.00235 -0.03667 -0.00243 1.79316 A28 1.90964 0.00007 -0.00101 0.00064 -0.00571 1.90393 A29 1.92971 -0.00009 -0.00111 0.06217 0.04596 1.97566 A30 1.92796 0.00012 -0.00123 -0.02415 -0.02519 1.90277 A31 1.95549 -0.00011 0.00130 -0.01633 -0.00749 1.94800 A32 1.88459 -0.00017 -0.00174 -0.01704 -0.01575 1.86884 A33 1.90861 0.00026 0.00308 -0.00432 0.00471 1.91332 A34 1.85476 -0.00001 -0.00035 -0.00335 -0.00559 1.84917 D1 0.00284 0.00006 0.00182 -0.00832 -0.00687 -0.00404 D2 -3.13522 0.00004 0.00136 -0.01135 -0.01166 3.13630 D3 3.14154 0.00002 0.00080 -0.00386 -0.00261 3.13892 D4 0.00347 0.00000 0.00034 -0.00689 -0.00740 -0.00393 D5 0.00361 -0.00001 -0.00164 0.00696 0.00618 0.00980 D6 3.13990 -0.00004 -0.00172 0.00910 0.00775 -3.13553 D7 -3.13509 0.00003 -0.00062 0.00250 0.00193 -3.13316 D8 0.00120 0.00001 -0.00070 0.00464 0.00350 0.00470 D9 -0.00551 -0.00007 -0.00036 0.00087 -0.00060 -0.00611 D10 3.13064 0.00007 -0.00055 -0.03843 -0.04298 3.08767 D11 3.13255 -0.00005 0.00010 0.00390 0.00419 3.13674 D12 -0.01448 0.00008 -0.00009 -0.03540 -0.03819 -0.05267 D13 0.00175 0.00004 -0.00125 0.00783 0.00876 0.01052 D14 -3.13871 0.00018 -0.00669 0.06933 0.06437 -3.07434 D15 -3.13428 -0.00010 -0.00108 0.04824 0.05226 -3.08202 D16 0.00844 0.00004 -0.00652 0.10975 0.10786 0.11630 D17 2.50554 0.00023 0.00758 0.28867 0.30228 2.80782 D18 -1.69260 0.00004 0.00393 0.29178 0.29515 -1.39745 D19 0.37168 0.00004 0.00351 0.26115 0.26756 0.63923 D20 -0.64160 0.00037 0.00741 0.24847 0.25875 -0.38284 D21 1.44345 0.00018 0.00375 0.25157 0.25162 1.69507 D22 -2.77546 0.00018 0.00333 0.22095 0.22403 -2.55143 D23 0.00469 0.00001 0.00143 -0.00923 -0.00951 -0.00482 D24 -3.13384 0.00003 0.00096 -0.00954 -0.00898 3.14037 D25 -3.13796 -0.00013 0.00651 -0.06663 -0.06288 3.08235 D26 0.00670 -0.00011 0.00604 -0.06694 -0.06234 -0.05564 D27 0.15756 -0.00052 -0.02273 -0.67757 -0.68374 -0.52618 D28 2.26183 0.00012 -0.01569 -0.61789 -0.64502 1.61680 D29 -1.89239 0.00004 -0.01669 -0.62362 -0.62777 -2.52016 D30 -2.98293 -0.00037 -0.02803 -0.61749 -0.62959 2.67066 D31 -0.87866 0.00026 -0.02099 -0.55781 -0.59088 -1.46954 D32 1.25030 0.00019 -0.02199 -0.56355 -0.57363 0.67668 D33 -0.00740 -0.00003 0.00002 0.00183 0.00199 -0.00541 D34 3.13950 0.00000 0.00010 -0.00030 0.00042 3.13992 D35 3.13113 -0.00004 0.00049 0.00214 0.00145 3.13259 D36 -0.00515 -0.00001 0.00057 0.00000 -0.00012 -0.00527 D37 1.03098 0.00027 -0.04426 -0.45720 -0.48780 0.54318 D38 -0.92090 -0.00036 -0.04423 -0.44462 -0.44450 -1.36540 D39 0.42980 0.00057 0.05113 0.82980 0.84424 1.27405 D40 -1.72170 -0.00008 0.04699 0.82339 0.87183 -0.84987 D41 2.55963 0.00003 0.04659 0.80918 0.83497 -2.88858 D42 0.97373 0.00033 0.01450 -0.10799 -0.10785 0.86588 D43 -1.13729 0.00034 0.01776 -0.10511 -0.09420 -1.23148 D44 3.13483 0.00030 0.01751 -0.08967 -0.08158 3.05325 D45 -1.03568 -0.00012 0.01387 -0.05717 -0.04455 -1.08024 D46 3.13649 -0.00010 0.01713 -0.05429 -0.03090 3.10558 D47 1.12542 -0.00014 0.01688 -0.03884 -0.01829 1.10713 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 1.250050 0.001800 NO RMS Displacement 0.278394 0.001200 NO Predicted change in Energy=-8.764528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827123 1.082656 0.147349 2 6 0 -1.557266 0.700966 0.581734 3 6 0 -0.467223 1.589385 0.479224 4 6 0 -0.672414 2.855764 -0.070077 5 6 0 -1.952839 3.244814 -0.503838 6 6 0 -3.028441 2.365293 -0.393878 7 1 0 -3.662368 0.389838 0.227855 8 1 0 -1.406599 -0.291332 1.004783 9 1 0 -2.104914 4.236250 -0.930748 10 1 0 -4.019200 2.667126 -0.728096 11 8 0 1.443796 3.587324 0.690941 12 16 0 2.259673 2.146004 0.340643 13 8 0 2.297340 1.924894 -1.106785 14 6 0 0.455260 3.814429 -0.285742 15 1 0 0.859825 3.698469 -1.316448 16 1 0 0.185679 4.880498 -0.118626 17 6 0 0.872592 1.171525 1.021132 18 1 0 0.879721 1.318949 2.123415 19 1 0 1.060470 0.092047 0.857124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395319 0.000000 3 C 2.436400 1.409962 0.000000 4 C 2.798921 2.418879 1.395547 0.000000 5 C 2.421435 2.793941 2.431854 1.406768 0.000000 6 C 1.406632 2.426140 2.814992 2.428224 1.393760 7 H 1.088169 2.157193 3.422142 3.887079 3.407163 8 H 2.154281 1.089187 2.166965 3.405667 3.883124 9 H 3.410136 3.884038 3.417009 2.167615 1.090102 10 H 2.167485 3.412118 3.903292 3.416072 2.157281 11 O 4.980924 4.165257 2.772828 2.364883 3.616896 12 S 5.200343 4.088433 2.786573 3.044599 4.434613 13 O 5.342503 4.382589 3.204809 3.280354 4.491075 14 C 4.292342 3.807418 2.527246 1.495727 2.484143 15 H 4.751712 4.293070 3.071438 2.147405 2.962636 16 H 4.855030 4.582232 3.408098 2.199597 2.719762 17 C 3.802537 2.513704 1.504451 2.532674 3.821926 18 H 4.207300 2.949168 2.142605 3.095534 4.316806 19 H 4.074123 2.701697 2.172252 3.391272 4.568610 6 7 8 9 10 6 C 0.000000 7 H 2.165835 0.000000 8 H 3.412372 2.481149 0.000000 9 H 2.154439 4.308469 4.973221 0.000000 10 H 1.088305 2.495438 4.310571 2.483487 0.000000 11 O 4.761417 6.042456 4.823611 3.955291 5.718807 12 S 5.343384 6.177978 4.452330 5.003517 6.390463 13 O 5.391301 6.297284 4.805158 4.975259 6.371263 14 C 3.774634 5.380193 4.689270 2.673660 4.640342 15 H 4.212731 5.812241 5.142306 3.037705 5.021425 16 H 4.090548 5.923980 5.526774 2.514242 4.790769 17 C 4.318031 4.669709 2.708308 4.697650 5.406130 18 H 4.765011 5.008690 3.011911 5.171712 5.826501 19 H 4.842711 4.773873 2.501043 5.512764 5.911599 11 12 13 14 15 11 O 0.000000 12 S 1.692858 0.000000 13 O 2.593073 1.464703 0.000000 14 C 1.408080 2.536120 2.763641 0.000000 15 H 2.093559 2.667523 2.292592 1.113317 0.000000 16 H 1.977513 3.462635 3.764461 1.112252 1.812855 17 C 2.504273 1.826655 2.669363 2.977755 3.442367 18 H 2.741475 2.401366 3.579246 3.494513 4.182723 19 H 3.520159 2.433841 2.957383 3.940629 4.215562 16 17 18 19 16 H 0.000000 17 C 3.940479 0.000000 18 H 4.265334 1.112121 0.000000 19 H 4.964536 1.107913 1.772414 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 2.967813 -0.818474 0.135438 2 6 0 1.735590 -1.442534 -0.062273 3 6 0 0.555894 -0.679308 -0.179724 4 6 0 0.634459 0.711023 -0.088301 5 6 0 1.876320 1.342800 0.105696 6 6 0 3.040417 0.584072 0.214220 7 1 0 3.873056 -1.415272 0.227518 8 1 0 1.684319 -2.528547 -0.127660 9 1 0 1.929217 2.429417 0.174907 10 1 0 4.001199 1.073203 0.362736 11 8 0 -1.575342 0.942500 -0.898159 12 16 0 -2.210347 -0.372737 -0.042188 13 8 0 -2.174205 -0.104532 1.397297 14 6 0 -0.586778 1.574050 -0.119329 15 1 0 -0.940838 1.767718 0.918269 16 1 0 -0.445556 2.545270 -0.642677 17 6 0 -0.745296 -1.379646 -0.462220 18 1 0 -0.806007 -1.607012 -1.549157 19 1 0 -0.803972 -2.356639 0.056927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2219329 0.7455003 0.6309364 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3661532261 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998354 0.056182 0.011370 -0.002085 Ang= 6.58 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) = -0.716351828264E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-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 0.002018267 0.003944308 -0.001073533 2 6 -0.000218638 0.000516008 0.000072302 3 6 0.005650778 -0.009338556 0.007079713 4 6 -0.011624042 0.004918299 -0.007803430 5 6 -0.002025460 -0.002573411 0.000334143 6 6 0.001189243 -0.003767384 0.001677372 7 1 0.000082441 0.000167361 -0.000081104 8 1 -0.000069238 0.000526167 -0.000317114 9 1 0.000224438 -0.000603524 0.000359041 10 1 0.000280386 -0.000381642 0.000236339 11 8 0.019650876 0.010084653 -0.000107148 12 16 0.003664818 -0.014956035 0.011689485 13 8 0.001501281 0.001833559 -0.002178480 14 6 -0.013094731 0.014254931 -0.003338453 15 1 0.001126586 0.002360206 -0.001902556 16 1 -0.002037737 -0.000981143 -0.001135157 17 6 -0.004672815 -0.007376568 -0.001576681 18 1 -0.000324089 0.000073693 -0.001243665 19 1 -0.001322366 0.001299076 -0.000691075 ------------------------------------------------------------------- Cartesian Forces: Max 0.019650876 RMS 0.005619591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021301408 RMS 0.003890031 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 8 7 DE= 6.02D-03 DEPred=-8.76D-04 R=-6.86D+00 Trust test=-6.86D+00 RLast= 2.36D+00 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67274. Iteration 1 RMS(Cart)= 0.10532471 RMS(Int)= 0.08315138 Iteration 2 RMS(Cart)= 0.07423369 RMS(Int)= 0.02103305 Iteration 3 RMS(Cart)= 0.02401930 RMS(Int)= 0.00444514 Iteration 4 RMS(Cart)= 0.00062477 RMS(Int)= 0.00440868 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00440868 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00440868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 -0.00258 -0.00200 0.00000 -0.00309 2.63368 R2 2.65815 -0.00458 -0.00824 0.00000 -0.00993 2.64822 R3 2.05634 -0.00018 0.00058 0.00000 0.00058 2.05692 R4 2.66444 -0.00236 -0.00300 0.00000 -0.00242 2.66202 R5 2.05826 -0.00061 -0.00057 0.00000 -0.00057 2.05769 R6 2.63720 0.01359 0.01289 0.00000 0.01432 2.65152 R7 2.84300 -0.00266 -0.02150 0.00000 -0.02526 2.81774 R8 2.65841 -0.00037 -0.00100 0.00000 0.00008 2.65848 R9 2.82651 0.01215 0.00983 0.00000 0.01321 2.83973 R10 2.63382 -0.00078 0.00054 0.00000 -0.00004 2.63378 R11 2.06000 -0.00072 -0.00046 0.00000 -0.00046 2.05954 R12 2.05660 -0.00043 0.00007 0.00000 0.00007 2.05667 R13 3.19904 0.01323 -0.01726 0.00000 -0.01687 3.18217 R14 2.66089 0.02130 0.02852 0.00000 0.03232 2.69321 R15 2.76789 0.00191 -0.00511 0.00000 -0.00511 2.76278 R16 3.45188 0.00282 0.00194 0.00000 -0.00091 3.45097 R17 2.10386 0.00192 -0.00227 0.00000 -0.00227 2.10159 R18 2.10185 -0.00062 -0.00169 0.00000 -0.00169 2.10017 R19 2.10160 -0.00122 -0.00487 0.00000 -0.00487 2.09673 R20 2.09365 -0.00139 -0.00303 0.00000 -0.00303 2.09062 A1 2.09379 0.00196 -0.00025 0.00000 -0.00102 2.09277 A2 2.09596 -0.00088 -0.00042 0.00000 -0.00004 2.09592 A3 2.09344 -0.00108 0.00068 0.00000 0.00106 2.09450 A4 2.10434 0.00069 0.00035 0.00000 0.00190 2.10624 A5 2.08981 -0.00035 -0.00038 0.00000 -0.00116 2.08866 A6 2.08903 -0.00034 0.00003 0.00000 -0.00075 2.08828 A7 2.07913 -0.00151 0.00417 0.00000 0.00425 2.08338 A8 2.07979 -0.00500 -0.00017 0.00000 -0.00661 2.07318 A9 2.12323 0.00649 -0.00332 0.00000 0.00323 2.12646 A10 2.10151 -0.00304 -0.01157 0.00000 -0.01473 2.08679 A11 2.12647 -0.00180 0.02109 0.00000 0.03499 2.16146 A12 2.05387 0.00483 -0.00862 0.00000 -0.01908 2.03479 A13 2.09853 0.00036 0.00584 0.00000 0.00841 2.10693 A14 2.09353 -0.00032 -0.00230 0.00000 -0.00358 2.08995 A15 2.09112 -0.00004 -0.00354 0.00000 -0.00482 2.08630 A16 2.08900 0.00154 0.00149 0.00000 0.00124 2.09024 A17 2.09595 -0.00108 -0.00028 0.00000 -0.00015 2.09580 A18 2.09823 -0.00046 -0.00122 0.00000 -0.00109 2.09714 A19 1.90937 0.00566 0.14648 0.00000 0.16918 2.07855 A20 1.92347 -0.00379 0.01645 0.00000 0.01494 1.93841 A21 1.58195 0.00329 0.06841 0.00000 0.07962 1.66156 A22 1.88298 -0.00066 -0.00353 0.00000 -0.00164 1.88134 A23 1.90277 -0.00319 0.08632 0.00000 0.10902 2.01178 A24 1.91846 -0.00099 0.00954 0.00000 0.00478 1.92324 A25 1.99317 0.00218 -0.03337 0.00000 -0.03919 1.95397 A26 1.95007 -0.00076 -0.07203 0.00000 -0.07864 1.87143 A27 1.79316 0.00415 0.00164 0.00000 -0.00598 1.78717 A28 1.90393 -0.00114 0.00384 0.00000 0.00549 1.90943 A29 1.97566 0.00238 -0.03092 0.00000 -0.02768 1.94799 A30 1.90277 -0.00234 0.01695 0.00000 0.01685 1.91961 A31 1.94800 -0.00023 0.00504 0.00000 0.00350 1.95150 A32 1.86884 -0.00065 0.01060 0.00000 0.01059 1.87943 A33 1.91332 -0.00001 -0.00317 0.00000 -0.00507 1.90826 A34 1.84917 0.00070 0.00376 0.00000 0.00414 1.85331 D1 -0.00404 -0.00011 0.00462 0.00000 0.00456 0.00052 D2 3.13630 -0.00030 0.00784 0.00000 0.00813 -3.13876 D3 3.13892 0.00006 0.00176 0.00000 0.00159 3.14051 D4 -0.00393 -0.00013 0.00498 0.00000 0.00516 0.00123 D5 0.00980 0.00020 -0.00416 0.00000 -0.00438 0.00541 D6 -3.13553 0.00013 -0.00522 0.00000 -0.00519 -3.14072 D7 -3.13316 0.00003 -0.00130 0.00000 -0.00142 -3.13458 D8 0.00470 -0.00004 -0.00235 0.00000 -0.00222 0.00248 D9 -0.00611 -0.00020 0.00040 0.00000 0.00081 -0.00529 D10 3.08767 -0.00077 0.02891 0.00000 0.02965 3.11732 D11 3.13674 -0.00001 -0.00282 0.00000 -0.00275 3.13399 D12 -0.05267 -0.00058 0.02569 0.00000 0.02609 -0.02658 D13 0.01052 0.00043 -0.00590 0.00000 -0.00640 0.00411 D14 -3.07434 0.00033 -0.04330 0.00000 -0.04430 -3.11865 D15 -3.08202 0.00134 -0.03515 0.00000 -0.03588 -3.11790 D16 0.11630 0.00124 -0.07256 0.00000 -0.07378 0.04252 D17 2.80782 0.00128 -0.20336 0.00000 -0.20563 2.60219 D18 -1.39745 0.00037 -0.19856 0.00000 -0.19866 -1.59610 D19 0.63923 -0.00036 -0.18000 0.00000 -0.18083 0.45840 D20 -0.38284 0.00046 -0.17407 0.00000 -0.17603 -0.55887 D21 1.69507 -0.00045 -0.16928 0.00000 -0.16905 1.52602 D22 -2.55143 -0.00117 -0.15071 0.00000 -0.15123 -2.70266 D23 -0.00482 -0.00037 0.00640 0.00000 0.00662 0.00180 D24 3.14037 -0.00014 0.00604 0.00000 0.00591 -3.13691 D25 3.08235 -0.00047 0.04230 0.00000 0.04355 3.12590 D26 -0.05564 -0.00024 0.04194 0.00000 0.04284 -0.01281 D27 -0.52618 0.00373 0.45998 0.00000 0.45913 -0.06705 D28 1.61680 0.00007 0.43393 0.00000 0.43673 2.05353 D29 -2.52016 -0.00061 0.42233 0.00000 0.41978 -2.10039 D30 2.67066 0.00387 0.42355 0.00000 0.42220 3.09286 D31 -1.46954 0.00021 0.39751 0.00000 0.39980 -1.06974 D32 0.67668 -0.00047 0.38590 0.00000 0.38284 1.05952 D33 -0.00541 0.00006 -0.00134 0.00000 -0.00118 -0.00660 D34 3.13992 0.00014 -0.00028 0.00000 -0.00038 3.13954 D35 3.13259 -0.00017 -0.00098 0.00000 -0.00047 3.13212 D36 -0.00527 -0.00009 0.00008 0.00000 0.00034 -0.00493 D37 0.54318 0.00660 0.32816 0.00000 0.32602 0.86921 D38 -1.36540 0.00654 0.29903 0.00000 0.29140 -1.07400 D39 1.27405 -0.00865 -0.56796 0.00000 -0.56418 0.70986 D40 -0.84987 -0.00474 -0.58652 0.00000 -0.58861 -1.43848 D41 -2.88858 -0.00540 -0.56172 0.00000 -0.55883 2.83578 D42 0.86588 -0.00427 0.07255 0.00000 0.07564 0.94152 D43 -1.23148 -0.00236 0.06337 0.00000 0.06450 -1.16698 D44 3.05325 -0.00283 0.05488 0.00000 0.05656 3.10981 D45 -1.08024 -0.00132 0.02997 0.00000 0.03047 -1.04977 D46 3.10558 0.00060 0.02079 0.00000 0.01933 3.12491 D47 1.10713 0.00013 0.01230 0.00000 0.01138 1.11851 Item Value Threshold Converged? Maximum Force 0.021301 0.000450 NO RMS Force 0.003890 0.000300 NO Maximum Displacement 0.863714 0.001800 NO RMS Displacement 0.191297 0.001200 NO Predicted change in Energy=-5.879502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793834 1.058464 0.098812 2 6 0 -1.537724 0.706828 0.589618 3 6 0 -0.460719 1.612364 0.522954 4 6 0 -0.659794 2.877406 -0.050447 5 6 0 -1.930743 3.223317 -0.544558 6 6 0 -2.993056 2.324314 -0.468458 7 1 0 -3.619051 0.350851 0.154322 8 1 0 -1.386544 -0.278735 1.027204 9 1 0 -2.087577 4.203495 -0.994501 10 1 0 -3.972997 2.602173 -0.851866 11 8 0 1.682411 3.554197 0.366214 12 16 0 2.244690 1.976907 0.188393 13 8 0 2.167494 1.545681 -1.206431 14 6 0 0.423008 3.908751 -0.198893 15 1 0 0.595816 4.131839 -1.274610 16 1 0 0.176860 4.849928 0.338432 17 6 0 0.856844 1.203902 1.089096 18 1 0 0.927282 1.518329 2.150819 19 1 0 0.983601 0.104891 1.083862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393683 0.000000 3 C 2.435185 1.408679 0.000000 4 C 2.808016 2.427314 1.403122 0.000000 5 C 2.417734 2.788106 2.428111 1.406809 0.000000 6 C 1.401378 2.419458 2.811139 2.434082 1.393738 7 H 1.088477 2.155951 3.420872 3.896487 3.404391 8 H 2.151854 1.088885 2.165104 3.413316 3.876977 9 H 3.403726 3.877944 3.415157 2.165251 1.089860 10 H 2.162695 3.405989 3.899480 3.419844 2.156631 11 O 5.131954 4.304263 2.896254 2.473374 3.740838 12 S 5.122332 4.010079 2.750284 3.050242 4.418710 13 O 5.153233 4.202155 3.146859 3.332169 4.477509 14 C 4.308228 3.836473 2.564260 1.502720 2.475772 15 H 4.777201 4.445001 3.270361 2.156092 2.782426 16 H 4.822617 4.490898 3.304902 2.177627 2.804911 17 C 3.785402 2.496100 1.491084 2.529698 3.810185 18 H 4.274215 3.028553 2.141339 3.035041 4.282563 19 H 4.018537 2.638879 2.161747 3.416760 4.568340 6 7 8 9 10 6 C 0.000000 7 H 2.162008 0.000000 8 H 3.404959 2.478384 0.000000 9 H 2.151264 4.302101 4.966802 0.000000 10 H 1.088343 2.491213 4.303518 2.477778 0.000000 11 O 4.906045 6.197727 4.954468 4.060288 5.862909 12 S 5.290192 6.085120 4.356304 5.012531 6.335040 13 O 5.270878 6.063281 4.576987 5.021405 6.240795 14 C 3.775261 5.396448 4.723645 2.650075 4.632318 15 H 4.098418 5.839762 5.355489 2.698925 4.836594 16 H 4.132573 5.889357 5.405721 2.705967 4.867291 17 C 4.301515 4.651359 2.689765 4.691327 5.389792 18 H 4.783228 5.100799 3.137792 5.117863 5.848381 19 H 4.811376 4.702015 2.401659 5.527230 5.878037 11 12 13 14 15 11 O 0.000000 12 S 1.683931 0.000000 13 O 2.596661 1.462001 0.000000 14 C 1.425184 2.683382 3.105231 0.000000 15 H 2.051014 3.082677 3.027050 1.112114 0.000000 16 H 1.986548 3.542977 4.155390 1.111360 1.814685 17 C 2.593840 1.826176 2.665344 3.027101 3.772010 18 H 2.810657 2.407691 3.579107 3.389625 4.321327 19 H 3.591805 2.428303 2.953459 4.053279 4.682849 16 17 18 19 16 H 0.000000 17 C 3.784096 0.000000 18 H 3.866190 1.109542 0.000000 19 H 4.870510 1.106309 1.771829 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 2.918669 -0.869310 0.144541 2 6 0 1.686488 -1.440482 -0.168258 3 6 0 0.538767 -0.637232 -0.316254 4 6 0 0.642796 0.750801 -0.139353 5 6 0 1.890311 1.318572 0.177589 6 6 0 3.022647 0.517730 0.315335 7 1 0 3.799136 -1.499203 0.257650 8 1 0 1.609535 -2.518927 -0.297508 9 1 0 1.973611 2.395877 0.319957 10 1 0 3.983633 0.966844 0.558837 11 8 0 -1.756344 1.101639 -0.627839 12 16 0 -2.180028 -0.393874 0.019893 13 8 0 -2.037304 -0.395744 1.474910 14 6 0 -0.519554 1.697355 -0.244924 15 1 0 -0.687702 2.208860 0.728157 16 1 0 -0.364902 2.458219 -1.040091 17 6 0 -0.751450 -1.289020 -0.682101 18 1 0 -0.870560 -1.301649 -1.785159 19 1 0 -0.785150 -2.345683 -0.356146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0951931 0.7542235 0.6328917 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 343.9005822892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.017301 0.003563 -0.000425 Ang= 2.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 -0.038408 -0.008005 0.001681 Ang= -4.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778122089594E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 0.000469903 0.000839491 -0.000141018 2 6 0.000134433 0.000207811 -0.000116144 3 6 0.000739852 -0.001919132 0.001566012 4 6 -0.002306417 0.001217289 0.000134498 5 6 -0.000574857 -0.000636719 -0.000020790 6 6 0.000407325 -0.000593489 0.000233191 7 1 -0.000062568 -0.000033274 -0.000010333 8 1 -0.000007483 0.000133335 -0.000066542 9 1 0.000043854 -0.000099077 0.000068952 10 1 0.000086104 -0.000061916 0.000043561 11 8 0.002515275 0.002139308 -0.000056199 12 16 -0.001125487 -0.001240470 0.001474127 13 8 0.000422940 0.000241437 -0.000579211 14 6 0.000122681 0.000577698 -0.001522699 15 1 0.000271253 0.000458414 -0.000108053 16 1 -0.000183959 -0.000269752 0.000120706 17 6 -0.000620084 -0.001179263 -0.000518524 18 1 -0.000072503 -0.000029384 -0.000329661 19 1 -0.000260263 0.000247694 -0.000171874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515275 RMS 0.000813778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394911 RMS 0.000529863 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 9 ITU= 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00496 0.00682 0.01133 0.01229 Eigenvalues --- 0.01520 0.01739 0.02173 0.02374 0.02693 Eigenvalues --- 0.02785 0.02987 0.03658 0.03755 0.04455 Eigenvalues --- 0.04551 0.06640 0.07164 0.08356 0.08796 Eigenvalues --- 0.09107 0.09275 0.10924 0.11009 0.11112 Eigenvalues --- 0.12478 0.14897 0.15119 0.15495 0.15739 Eigenvalues --- 0.16260 0.19400 0.20014 0.23002 0.24431 Eigenvalues --- 0.25403 0.25880 0.26325 0.26526 0.27269 Eigenvalues --- 0.27877 0.28262 0.30151 0.36920 0.39996 Eigenvalues --- 0.47432 0.50173 0.52505 0.52888 0.55139 Eigenvalues --- 0.68762 RFO step: Lambda=-5.30638921D-04 EMin= 8.63785836D-05 Quartic linear search produced a step of -0.16865. Iteration 1 RMS(Cart)= 0.08802856 RMS(Int)= 0.00493091 Iteration 2 RMS(Cart)= 0.00579336 RMS(Int)= 0.00108265 Iteration 3 RMS(Cart)= 0.00002006 RMS(Int)= 0.00108252 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63368 -0.00052 0.00002 -0.00381 -0.00350 2.63018 R2 2.64822 -0.00086 -0.00039 -0.00198 -0.00190 2.64632 R3 2.05692 0.00007 0.00005 -0.00263 -0.00258 2.05434 R4 2.66202 -0.00072 -0.00034 0.00789 0.00739 2.66940 R5 2.05769 -0.00015 -0.00005 0.00091 0.00086 2.05855 R6 2.65152 0.00193 0.00082 -0.02379 -0.02405 2.62747 R7 2.81774 -0.00118 -0.00113 -0.02606 -0.02669 2.79105 R8 2.65848 -0.00001 -0.00026 0.00359 0.00303 2.66151 R9 2.83973 0.00239 0.00024 0.00270 0.00185 2.84158 R10 2.63378 -0.00038 0.00014 0.00127 0.00157 2.63536 R11 2.05954 -0.00012 -0.00004 -0.00049 -0.00052 2.05901 R12 2.05667 -0.00011 0.00001 0.00025 0.00026 2.05693 R13 3.18217 0.00138 -0.00148 0.07416 0.07335 3.25552 R14 2.69321 0.00184 0.00170 0.03939 0.04048 2.73369 R15 2.76278 0.00046 -0.00042 0.00007 -0.00035 2.76243 R16 3.45097 0.00015 0.00064 -0.01634 -0.01489 3.43608 R17 2.10159 0.00024 -0.00019 0.00307 0.00288 2.10448 R18 2.10017 -0.00013 -0.00014 -0.01204 -0.01217 2.08799 R19 2.09673 -0.00033 -0.00040 0.00268 0.00228 2.09901 R20 2.09062 -0.00028 -0.00025 0.00270 0.00245 2.09307 A1 2.09277 0.00031 0.00011 -0.00435 -0.00409 2.08867 A2 2.09592 -0.00013 -0.00010 0.00244 0.00226 2.09818 A3 2.09450 -0.00018 -0.00001 0.00192 0.00183 2.09633 A4 2.10624 0.00003 -0.00023 0.00277 0.00205 2.10829 A5 2.08866 -0.00001 0.00010 -0.00154 -0.00119 2.08747 A6 2.08828 -0.00003 0.00013 -0.00123 -0.00086 2.08743 A7 2.08338 -0.00005 0.00033 0.00296 0.00336 2.08674 A8 2.07318 -0.00049 0.00107 -0.01388 -0.01097 2.06221 A9 2.12646 0.00054 -0.00138 0.01037 0.00672 2.13318 A10 2.08679 -0.00062 -0.00042 -0.00372 -0.00324 2.08355 A11 2.16146 -0.00023 -0.00061 0.01777 0.01303 2.17449 A12 2.03479 0.00084 0.00106 -0.01447 -0.01044 2.02435 A13 2.10693 0.00006 0.00005 0.00520 0.00447 2.11140 A14 2.08995 -0.00006 0.00003 -0.00232 -0.00191 2.08804 A15 2.08630 0.00000 -0.00007 -0.00289 -0.00259 2.08371 A16 2.09024 0.00027 0.00017 -0.00294 -0.00276 2.08747 A17 2.09580 -0.00017 -0.00004 0.00052 0.00047 2.09628 A18 2.09714 -0.00010 -0.00012 0.00240 0.00227 2.09941 A19 2.07855 -0.00113 0.00819 -0.05323 -0.04704 2.03151 A20 1.93841 -0.00051 0.00160 -0.04077 -0.03776 1.90065 A21 1.66156 0.00128 0.00372 -0.00343 -0.00252 1.65904 A22 1.88134 0.00038 -0.00061 0.04102 0.04084 1.92218 A23 2.01178 -0.00014 0.00325 -0.02769 -0.02965 1.98213 A24 1.92324 0.00042 0.00158 0.05364 0.05554 1.97878 A25 1.95397 -0.00023 -0.00175 -0.03408 -0.03469 1.91928 A26 1.87143 0.00013 -0.00480 0.02497 0.02160 1.89304 A27 1.78717 -0.00014 0.00142 -0.01793 -0.01661 1.77056 A28 1.90943 -0.00007 0.00004 -0.00164 -0.00143 1.90800 A29 1.94799 -0.00003 -0.00308 0.05175 0.04740 1.99539 A30 1.91961 0.00000 0.00141 -0.00970 -0.00727 1.91234 A31 1.95150 -0.00022 0.00067 -0.02270 -0.02256 1.92894 A32 1.87943 -0.00025 0.00087 -0.03280 -0.03245 1.84699 A33 1.90826 0.00041 0.00006 0.00831 0.00976 1.91802 A34 1.85331 0.00009 0.00024 0.00200 0.00200 1.85531 D1 0.00052 0.00009 0.00039 -0.00399 -0.00351 -0.00298 D2 -3.13876 0.00010 0.00060 -0.00475 -0.00420 3.14023 D3 3.14051 0.00001 0.00017 0.00121 0.00146 -3.14121 D4 0.00123 0.00003 0.00038 0.00044 0.00077 0.00200 D5 0.00541 -0.00003 -0.00030 0.01101 0.01078 0.01620 D6 -3.14072 -0.00006 -0.00043 0.00800 0.00750 -3.13322 D7 -3.13458 0.00004 -0.00009 0.00582 0.00582 -3.12875 D8 0.00248 0.00001 -0.00022 0.00281 0.00253 0.00501 D9 -0.00529 -0.00006 -0.00004 -0.01036 -0.01076 -0.01605 D10 3.11732 0.00020 0.00225 -0.04243 -0.04017 3.07715 D11 3.13399 -0.00007 -0.00024 -0.00959 -0.01007 3.12392 D12 -0.02658 0.00019 0.00204 -0.04167 -0.03949 -0.06607 D13 0.00411 -0.00003 -0.00040 0.01746 0.01736 0.02148 D14 -3.11865 0.00030 -0.00338 0.04538 0.04309 -3.07556 D15 -3.11790 -0.00028 -0.00276 0.05082 0.04822 -3.06968 D16 0.04252 0.00004 -0.00575 0.07875 0.07394 0.11647 D17 2.60219 0.00037 -0.01630 0.11297 0.09814 2.70032 D18 -1.59610 0.00004 -0.01627 0.09869 0.08279 -1.51332 D19 0.45840 0.00002 -0.01463 0.08084 0.06710 0.52551 D20 -0.55887 0.00063 -0.01395 0.07998 0.06785 -0.49102 D21 1.52602 0.00030 -0.01393 0.06569 0.05250 1.57852 D22 -2.70266 0.00028 -0.01228 0.04785 0.03681 -2.66584 D23 0.00180 0.00008 0.00049 -0.01055 -0.01016 -0.00836 D24 -3.13691 0.00009 0.00052 -0.00480 -0.00423 -3.14114 D25 3.12590 -0.00023 0.00326 -0.03616 -0.03348 3.09243 D26 -0.01281 -0.00022 0.00329 -0.03040 -0.02755 -0.04036 D27 -0.06705 -0.00070 0.03788 -0.25510 -0.21683 -0.28387 D28 2.05353 -0.00030 0.03513 -0.20032 -0.16623 1.88730 D29 -2.10039 -0.00025 0.03508 -0.18796 -0.15364 -2.25403 D30 3.09286 -0.00037 0.03498 -0.22803 -0.19195 2.90091 D31 -1.06974 0.00003 0.03222 -0.17325 -0.14135 -1.21109 D32 1.05952 0.00008 0.03218 -0.16089 -0.12877 0.93075 D33 -0.00660 -0.00005 -0.00014 -0.00379 -0.00406 -0.01066 D34 3.13954 -0.00001 -0.00001 -0.00076 -0.00076 3.13878 D35 3.13212 -0.00007 -0.00017 -0.00953 -0.00997 3.12215 D36 -0.00493 -0.00003 -0.00004 -0.00651 -0.00667 -0.01160 D37 0.86921 0.00110 0.02728 -0.01885 0.00832 0.87753 D38 -1.07400 0.00023 0.02582 -0.05231 -0.02591 -1.09990 D39 0.70986 -0.00016 -0.04723 0.22286 0.17287 0.88273 D40 -1.43848 -0.00071 -0.04776 0.15295 0.10441 -1.33406 D41 2.83578 -0.00062 -0.04657 0.15308 0.10527 2.94104 D42 0.94152 -0.00002 0.00543 -0.08482 -0.07925 0.86228 D43 -1.16698 0.00016 0.00501 -0.08291 -0.07696 -1.24394 D44 3.10981 -0.00003 0.00422 -0.07199 -0.06692 3.04289 D45 -1.04977 -0.00007 0.00238 -0.04951 -0.04721 -1.09698 D46 3.12491 0.00011 0.00195 -0.04759 -0.04492 3.07999 D47 1.11851 -0.00008 0.00116 -0.03668 -0.03489 1.08363 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.387125 0.001800 NO RMS Displacement 0.088775 0.001200 NO Predicted change in Energy=-3.501001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812158 1.065429 0.125089 2 6 0 -1.544877 0.700381 0.569992 3 6 0 -0.461337 1.602814 0.486568 4 6 0 -0.659821 2.863951 -0.064194 5 6 0 -1.945883 3.230171 -0.506408 6 6 0 -3.017947 2.343632 -0.408663 7 1 0 -3.639451 0.363548 0.194087 8 1 0 -1.386345 -0.293763 0.986173 9 1 0 -2.106070 4.217257 -0.939066 10 1 0 -4.007807 2.639295 -0.751516 11 8 0 1.637480 3.601192 0.457489 12 16 0 2.277727 2.009064 0.305634 13 8 0 2.372352 1.670105 -1.113191 14 6 0 0.426338 3.880649 -0.282583 15 1 0 0.692439 4.019497 -1.355014 16 1 0 0.125482 4.852627 0.148215 17 6 0 0.838139 1.185658 1.051150 18 1 0 0.871835 1.436994 2.132562 19 1 0 0.955870 0.086399 0.983639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391833 0.000000 3 C 2.438403 1.412588 0.000000 4 C 2.811239 2.422097 1.390396 0.000000 5 C 2.415642 2.778359 2.416230 1.408412 0.000000 6 C 1.400372 2.414120 2.808293 2.439294 1.394571 7 H 1.087111 2.154530 3.423702 3.898323 3.402410 8 H 2.149839 1.089339 2.168467 3.406210 3.867685 9 H 3.400736 3.867895 3.401896 2.165289 1.089583 10 H 2.162190 3.401734 3.896742 3.425185 2.158876 11 O 5.132238 4.307524 2.898171 2.468455 3.729242 12 S 5.179766 4.049054 2.774932 3.081687 4.470950 13 O 5.364523 4.372431 3.254773 3.423410 4.631322 14 C 4.310396 3.837535 2.562829 1.503698 2.469949 15 H 4.816577 4.441594 3.250074 2.197751 2.881650 16 H 4.793029 4.495458 3.319657 2.148639 2.711355 17 C 3.767853 2.479067 1.476959 2.510885 3.789036 18 H 4.211865 2.970643 2.124650 3.034454 4.256663 19 H 3.986683 2.608029 2.134261 3.379824 4.530311 6 7 8 9 10 6 C 0.000000 7 H 2.161089 0.000000 8 H 3.400521 2.477083 0.000000 9 H 2.150190 4.299577 4.957201 0.000000 10 H 1.088479 2.491761 4.300517 2.478254 0.000000 11 O 4.899457 6.196589 4.959204 4.042780 5.852880 12 S 5.354094 6.142732 4.380819 5.063899 6.404896 13 O 5.477712 6.289502 4.732009 5.155053 6.463479 14 C 3.773780 5.397022 4.724540 2.637682 4.628444 15 H 4.179841 5.876303 5.329794 2.836155 4.935735 16 H 4.060335 5.859066 5.428916 2.562362 4.774142 17 C 4.282682 4.632411 2.672310 4.671180 5.370834 18 H 4.733944 5.026098 3.067426 5.102223 5.794336 19 H 4.777534 4.670886 2.372868 5.489651 5.845180 11 12 13 14 15 11 O 0.000000 12 S 1.722745 0.000000 13 O 2.595414 1.461817 0.000000 14 C 1.446606 2.697494 3.059965 0.000000 15 H 2.086444 3.051677 2.898315 1.113641 0.000000 16 H 1.986926 3.569705 4.094877 1.104918 1.809764 17 C 2.612697 1.818297 2.696826 3.035029 3.720416 18 H 2.841802 2.375177 3.583407 3.464512 4.343350 19 H 3.618729 2.429741 2.985170 4.034856 4.583444 16 17 18 19 16 H 0.000000 17 C 3.843154 0.000000 18 H 4.020103 1.110746 0.000000 19 H 4.909624 1.107606 1.775160 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 2.953586 -0.868567 0.146028 2 6 0 1.711856 -1.445302 -0.104339 3 6 0 0.556344 -0.644104 -0.239533 4 6 0 0.658376 0.735690 -0.101834 5 6 0 1.918638 1.314139 0.144666 6 6 0 3.060968 0.522853 0.262046 7 1 0 3.836814 -1.494117 0.248043 8 1 0 1.629830 -2.527704 -0.195648 9 1 0 2.003354 2.394938 0.253702 10 1 0 4.029832 0.981932 0.450021 11 8 0 -1.707112 1.105696 -0.702526 12 16 0 -2.202107 -0.409590 -0.049275 13 8 0 -2.230181 -0.310114 1.408884 14 6 0 -0.506211 1.686055 -0.142445 15 1 0 -0.755616 2.122008 0.851506 16 1 0 -0.302388 2.502189 -0.858842 17 6 0 -0.715999 -1.308941 -0.586728 18 1 0 -0.799370 -1.399393 -1.690641 19 1 0 -0.735748 -2.342011 -0.187772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1449558 0.7365314 0.6164841 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 343.1182026146 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.008398 0.007711 0.001653 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762711586341E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-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 0.001337175 -0.000332136 0.000761293 2 6 -0.000283855 -0.000409277 0.000163688 3 6 -0.005443669 -0.006727254 0.002924438 4 6 -0.003888491 0.009515222 -0.010557143 5 6 -0.003865114 -0.001090022 -0.001413318 6 6 0.001742953 0.002622056 -0.000872475 7 1 -0.000590071 -0.000536223 -0.000053654 8 1 0.000037634 0.000406640 -0.000020017 9 1 -0.000106247 0.000175261 0.000102741 10 1 0.000269383 0.000111743 0.000071475 11 8 -0.004520413 -0.006772680 -0.009525507 12 16 -0.003756115 0.012529817 0.000200030 13 8 -0.001497172 -0.001084756 0.000619537 14 6 0.011332340 -0.002407807 0.010304685 15 1 -0.000959132 -0.003481635 0.003178513 16 1 0.000757212 0.004541691 0.000301873 17 6 0.007821969 -0.006083540 0.002299996 18 1 -0.000512369 -0.000565038 0.001316166 19 1 0.002123983 -0.000412062 0.000197679 ------------------------------------------------------------------- Cartesian Forces: Max 0.012529817 RMS 0.004313178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011682195 RMS 0.002674112 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 5 10 9 DE= 1.54D-03 DEPred=-3.50D-04 R=-4.40D+00 Trust test=-4.40D+00 RLast= 5.62D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87214. Iteration 1 RMS(Cart)= 0.07681851 RMS(Int)= 0.00347651 Iteration 2 RMS(Cart)= 0.00431204 RMS(Int)= 0.00015247 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00015237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63018 0.00043 0.00305 0.00000 0.00301 2.63319 R2 2.64632 0.00267 0.00166 0.00000 0.00159 2.64791 R3 2.05434 0.00079 0.00225 0.00000 0.00225 2.05659 R4 2.66940 -0.00085 -0.00644 0.00000 -0.00642 2.66298 R5 2.05855 -0.00037 -0.00075 0.00000 -0.00075 2.05780 R6 2.62747 0.01130 0.02097 0.00000 0.02111 2.64858 R7 2.79105 0.00960 0.02328 0.00000 0.02320 2.81425 R8 2.66151 0.00137 -0.00264 0.00000 -0.00260 2.65891 R9 2.84158 0.00147 -0.00161 0.00000 -0.00146 2.84012 R10 2.63536 -0.00227 -0.00137 0.00000 -0.00140 2.63396 R11 2.05901 0.00013 0.00046 0.00000 0.00046 2.05947 R12 2.05693 -0.00024 -0.00022 0.00000 -0.00022 2.05670 R13 3.25552 -0.00936 -0.06397 0.00000 -0.06405 3.19146 R14 2.73369 -0.01168 -0.03531 0.00000 -0.03522 2.69847 R15 2.76243 -0.00045 0.00030 0.00000 0.00030 2.76274 R16 3.43608 0.00032 0.01299 0.00000 0.01287 3.44896 R17 2.10448 -0.00372 -0.00252 0.00000 -0.00252 2.10196 R18 2.08799 0.00391 0.01062 0.00000 0.01062 2.09861 R19 2.09901 0.00114 -0.00198 0.00000 -0.00198 2.09702 R20 2.09307 0.00062 -0.00214 0.00000 -0.00214 2.09093 A1 2.08867 0.00173 0.00357 0.00000 0.00355 2.09222 A2 2.09818 -0.00085 -0.00197 0.00000 -0.00196 2.09622 A3 2.09633 -0.00088 -0.00160 0.00000 -0.00158 2.09474 A4 2.10829 -0.00079 -0.00178 0.00000 -0.00172 2.10657 A5 2.08747 0.00052 0.00104 0.00000 0.00100 2.08847 A6 2.08743 0.00027 0.00075 0.00000 0.00071 2.08814 A7 2.08674 -0.00128 -0.00293 0.00000 -0.00294 2.08380 A8 2.06221 0.00295 0.00957 0.00000 0.00931 2.07152 A9 2.13318 -0.00166 -0.00586 0.00000 -0.00554 2.12764 A10 2.08355 0.00011 0.00283 0.00000 0.00270 2.08625 A11 2.17449 -0.00366 -0.01137 0.00000 -0.01080 2.16369 A12 2.02435 0.00355 0.00910 0.00000 0.00870 2.03305 A13 2.11140 -0.00114 -0.00390 0.00000 -0.00379 2.10761 A14 2.08804 0.00062 0.00167 0.00000 0.00162 2.08965 A15 2.08371 0.00052 0.00226 0.00000 0.00221 2.08592 A16 2.08747 0.00137 0.00241 0.00000 0.00241 2.08988 A17 2.09628 -0.00050 -0.00041 0.00000 -0.00041 2.09586 A18 2.09941 -0.00087 -0.00198 0.00000 -0.00198 2.09743 A19 2.03151 0.00181 0.04103 0.00000 0.04144 2.07295 A20 1.90065 -0.00060 0.03293 0.00000 0.03276 1.93342 A21 1.65904 0.00524 0.00220 0.00000 0.00261 1.66165 A22 1.92218 -0.00323 -0.03562 0.00000 -0.03566 1.88652 A23 1.98213 0.00498 0.02586 0.00000 0.02665 2.00879 A24 1.97878 -0.00447 -0.04844 0.00000 -0.04852 1.93026 A25 1.91928 0.00275 0.03026 0.00000 0.03008 1.94937 A26 1.89304 -0.00248 -0.01884 0.00000 -0.01908 1.87396 A27 1.77056 -0.00108 0.01449 0.00000 0.01444 1.78500 A28 1.90800 0.00063 0.00125 0.00000 0.00124 1.90924 A29 1.99539 -0.00477 -0.04134 0.00000 -0.04118 1.95421 A30 1.91234 0.00057 0.00634 0.00000 0.00623 1.91857 A31 1.92894 0.00332 0.01968 0.00000 0.01973 1.94867 A32 1.84699 0.00176 0.02830 0.00000 0.02837 1.87535 A33 1.91802 0.00017 -0.00851 0.00000 -0.00869 1.90933 A34 1.85531 -0.00089 -0.00174 0.00000 -0.00171 1.85359 D1 -0.00298 0.00011 0.00306 0.00000 0.00305 0.00006 D2 3.14023 0.00002 0.00366 0.00000 0.00366 -3.13929 D3 -3.14121 0.00003 -0.00127 0.00000 -0.00128 3.14069 D4 0.00200 -0.00006 -0.00067 0.00000 -0.00067 0.00134 D5 0.01620 0.00000 -0.00941 0.00000 -0.00941 0.00678 D6 -3.13322 0.00001 -0.00654 0.00000 -0.00653 -3.13975 D7 -3.12875 0.00008 -0.00508 0.00000 -0.00509 -3.13384 D8 0.00501 0.00009 -0.00221 0.00000 -0.00220 0.00281 D9 -0.01605 -0.00011 0.00939 0.00000 0.00943 -0.00662 D10 3.07715 0.00010 0.03504 0.00000 0.03504 3.11218 D11 3.12392 -0.00002 0.00879 0.00000 0.00881 3.13273 D12 -0.06607 0.00019 0.03444 0.00000 0.03442 -0.03165 D13 0.02148 0.00010 -0.01514 0.00000 -0.01518 0.00630 D14 -3.07556 0.00014 -0.03758 0.00000 -0.03772 -3.11328 D15 -3.06968 -0.00025 -0.04205 0.00000 -0.04207 -3.11175 D16 0.11647 -0.00021 -0.06449 0.00000 -0.06461 0.05186 D17 2.70032 0.00040 -0.08559 0.00000 -0.08578 2.61455 D18 -1.51332 -0.00006 -0.07220 0.00000 -0.07224 -1.58556 D19 0.52551 0.00114 -0.05852 0.00000 -0.05862 0.46688 D20 -0.49102 0.00063 -0.05917 0.00000 -0.05941 -0.55043 D21 1.57852 0.00017 -0.04579 0.00000 -0.04587 1.53265 D22 -2.66584 0.00138 -0.03211 0.00000 -0.03225 -2.69809 D23 -0.00836 -0.00003 0.00886 0.00000 0.00887 0.00051 D24 -3.14114 -0.00004 0.00369 0.00000 0.00368 -3.13746 D25 3.09243 -0.00025 0.02920 0.00000 0.02927 3.12170 D26 -0.04036 -0.00025 0.02403 0.00000 0.02409 -0.01627 D27 -0.28387 0.00252 0.18911 0.00000 0.18909 -0.09479 D28 1.88730 -0.00046 0.14498 0.00000 0.14513 2.03243 D29 -2.25403 -0.00075 0.13400 0.00000 0.13408 -2.11996 D30 2.90091 0.00264 0.16741 0.00000 0.16730 3.06821 D31 -1.21109 -0.00034 0.12328 0.00000 0.12334 -1.08776 D32 0.93075 -0.00064 0.11230 0.00000 0.11229 1.04304 D33 -0.01066 0.00001 0.00354 0.00000 0.00356 -0.00710 D34 3.13878 0.00000 0.00067 0.00000 0.00066 3.13944 D35 3.12215 0.00002 0.00870 0.00000 0.00873 3.13088 D36 -0.01160 0.00001 0.00582 0.00000 0.00584 -0.00577 D37 0.87753 -0.00207 -0.00726 0.00000 -0.00726 0.87027 D38 -1.09990 -0.00057 0.02259 0.00000 0.02247 -1.07743 D39 0.88273 -0.00257 -0.15077 0.00000 -0.15045 0.73229 D40 -1.33406 0.00160 -0.09106 0.00000 -0.09099 -1.42506 D41 2.94104 0.00233 -0.09181 0.00000 -0.09164 2.84940 D42 0.86228 -0.00027 0.06911 0.00000 0.06913 0.93141 D43 -1.24394 0.00064 0.06712 0.00000 0.06703 -1.17691 D44 3.04289 0.00068 0.05836 0.00000 0.05829 3.10117 D45 -1.09698 -0.00109 0.04118 0.00000 0.04119 -1.05579 D46 3.07999 -0.00017 0.03918 0.00000 0.03909 3.11907 D47 1.08363 -0.00013 0.03043 0.00000 0.03035 1.11397 Item Value Threshold Converged? Maximum Force 0.011682 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.335859 0.001800 NO RMS Displacement 0.077432 0.001200 NO Predicted change in Energy=-2.203793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796240 1.059305 0.102178 2 6 0 -1.538623 0.705997 0.587157 3 6 0 -0.460741 1.611129 0.518406 4 6 0 -0.659774 2.875780 -0.052069 5 6 0 -1.932840 3.224164 -0.539593 6 6 0 -2.996410 2.326733 -0.460817 7 1 0 -3.621714 0.352395 0.159390 8 1 0 -1.386444 -0.280679 1.022023 9 1 0 -2.090211 4.205236 -0.987310 10 1 0 -3.977712 2.606873 -0.839098 11 8 0 1.677914 3.560235 0.378101 12 16 0 2.249727 1.980748 0.203553 13 8 0 2.194623 1.560930 -1.195766 14 6 0 0.423239 3.905852 -0.209629 15 1 0 0.607862 4.118019 -1.285794 16 1 0 0.169595 4.851551 0.314403 17 6 0 0.854293 1.201158 1.084476 18 1 0 0.919887 1.507601 2.149002 19 1 0 0.979537 0.101873 1.071352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393425 0.000000 3 C 2.435634 1.409191 0.000000 4 C 2.808534 2.426714 1.401569 0.000000 5 C 2.417426 2.786779 2.426586 1.407035 0.000000 6 C 1.401216 2.418714 2.810797 2.434829 1.393833 7 H 1.088302 2.155757 3.421265 3.896828 3.404105 8 H 2.151557 1.088943 2.165524 3.412470 3.875709 9 H 3.403285 3.876579 3.413465 2.165243 1.089825 10 H 2.162601 3.405391 3.899154 3.420590 2.156908 11 O 5.133113 4.305402 2.896989 2.473522 3.740675 12 S 5.130412 4.015437 2.753614 3.054771 4.426310 13 O 5.181217 4.224553 3.160992 3.344317 4.498096 14 C 4.308724 3.837035 2.564607 1.502928 2.474809 15 H 4.782271 4.444911 3.268264 2.161513 2.794810 16 H 4.818957 4.491995 3.307457 2.173897 2.792477 17 C 3.783044 2.493703 1.489237 2.527547 3.807659 18 H 4.266152 3.020959 2.139087 3.035121 4.279390 19 H 4.014034 2.634491 2.158242 3.412327 4.563528 6 7 8 9 10 6 C 0.000000 7 H 2.161868 0.000000 8 H 3.404321 2.478176 0.000000 9 H 2.151085 4.301721 4.965495 0.000000 10 H 1.088360 2.491261 4.303068 2.477779 0.000000 11 O 4.906589 6.198720 4.955557 4.059451 5.863154 12 S 5.299344 6.093218 4.359551 5.020116 6.345089 13 O 5.298437 6.093175 4.597190 5.039406 6.270481 14 C 3.775011 5.396747 4.724295 2.647989 4.631624 15 H 4.108537 5.844467 5.352740 2.715934 4.848772 16 H 4.123015 5.885614 5.409414 2.686801 4.854822 17 C 4.299158 4.648744 2.687125 4.689018 5.387434 18 H 4.776977 5.091090 3.128448 5.116090 5.841542 19 H 4.806839 4.697441 2.397216 5.522593 5.873599 11 12 13 14 15 11 O 0.000000 12 S 1.688850 0.000000 13 O 2.596395 1.461978 0.000000 14 C 1.427967 2.685667 3.099828 0.000000 15 H 2.055403 3.079254 3.010751 1.112309 0.000000 16 H 1.986601 3.546935 4.148438 1.110536 1.814050 17 C 2.596644 1.825109 2.669349 3.029172 3.766562 18 H 2.814960 2.403563 3.579842 3.400207 4.325444 19 H 3.595635 2.428298 2.957212 4.052239 4.671586 16 17 18 19 16 H 0.000000 17 C 3.793045 0.000000 18 H 3.887248 1.109696 0.000000 19 H 4.877337 1.106475 1.772275 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 2.923345 -0.869512 0.145102 2 6 0 1.689799 -1.441319 -0.159911 3 6 0 0.541143 -0.638249 -0.306500 4 6 0 0.645096 0.748864 -0.134724 5 6 0 1.894502 1.317867 0.173443 6 6 0 3.028034 0.518158 0.308870 7 1 0 3.804080 -1.498952 0.256964 8 1 0 1.612011 -2.520334 -0.284298 9 1 0 1.978214 2.395666 0.311503 10 1 0 3.990174 0.968543 0.545446 11 8 0 -1.750779 1.102401 -0.637823 12 16 0 -2.183379 -0.395785 0.010646 13 8 0 -2.062724 -0.384602 1.467593 14 6 0 -0.517287 1.696576 -0.232186 15 1 0 -0.695774 2.198575 0.744222 16 1 0 -0.355754 2.464826 -1.017673 17 6 0 -0.746579 -1.291988 -0.670125 18 1 0 -0.860859 -1.314592 -1.773689 19 1 0 -0.778321 -2.345944 -0.334781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1011393 0.7517559 0.6305811 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 343.7824731307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001104 0.001038 0.000259 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.007291 -0.006675 -0.001395 Ang= -1.14 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) = -0.778464396868E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000567537 0.000673275 -0.000015670 2 6 0.000097764 0.000138302 -0.000083469 3 6 -0.000048443 -0.002444334 0.001684625 4 6 -0.002452342 0.002249338 -0.001203166 5 6 -0.000963936 -0.000686725 -0.000209363 6 6 0.000573225 -0.000164291 0.000081226 7 1 -0.000130566 -0.000099280 -0.000015484 8 1 -0.000001463 0.000166088 -0.000058163 9 1 0.000027596 -0.000061596 0.000069512 10 1 0.000107531 -0.000037372 0.000045714 11 8 0.001330929 0.001061684 -0.001106143 12 16 -0.001454359 0.000587098 0.001277130 13 8 0.000176105 0.000078072 -0.000394710 14 6 0.001742394 -0.000046389 -0.000155068 15 1 0.000107921 -0.000097672 0.000291557 16 1 -0.000047025 0.000324144 0.000193907 17 6 0.000443034 -0.001716920 -0.000163384 18 1 -0.000113143 -0.000089576 -0.000113123 19 1 0.000037242 0.000166152 -0.000125928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452342 RMS 0.000827225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969033 RMS 0.000501655 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 ITU= 0 -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00217 0.00685 0.01112 0.01230 Eigenvalues --- 0.01486 0.01783 0.02279 0.02674 0.02783 Eigenvalues --- 0.02969 0.03201 0.03650 0.04076 0.04473 Eigenvalues --- 0.05544 0.06645 0.07629 0.08516 0.09068 Eigenvalues --- 0.09137 0.10036 0.10922 0.11006 0.11115 Eigenvalues --- 0.11619 0.15046 0.15125 0.15306 0.15745 Eigenvalues --- 0.16258 0.19050 0.22140 0.22733 0.25079 Eigenvalues --- 0.25354 0.25628 0.26331 0.26522 0.27278 Eigenvalues --- 0.27864 0.28263 0.34136 0.36953 0.40164 Eigenvalues --- 0.45736 0.50116 0.52480 0.52894 0.55154 Eigenvalues --- 0.68659 RFO step: Lambda=-5.88745653D-04 EMin= 4.75723210D-04 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.05650854 RMS(Int)= 0.00221227 Iteration 2 RMS(Cart)= 0.00236053 RMS(Int)= 0.00061666 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00061666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 -0.00039 0.00000 -0.00064 -0.00064 2.63255 R2 2.64791 -0.00039 0.00000 -0.00629 -0.00618 2.64174 R3 2.05659 0.00016 0.00000 -0.00103 -0.00103 2.05556 R4 2.66298 -0.00074 0.00000 0.00092 0.00080 2.66379 R5 2.05780 -0.00017 0.00000 -0.00026 -0.00026 2.05754 R6 2.64858 0.00297 0.00000 0.01980 0.02001 2.66859 R7 2.81425 0.00016 0.00000 0.00098 0.00088 2.81513 R8 2.65891 0.00015 0.00000 -0.00379 -0.00379 2.65512 R9 2.84012 0.00216 0.00000 0.01267 0.01313 2.85326 R10 2.63396 -0.00062 0.00000 0.00220 0.00232 2.63628 R11 2.05947 -0.00009 0.00000 -0.00067 -0.00067 2.05880 R12 2.05670 -0.00012 0.00000 0.00010 0.00010 2.05680 R13 3.19146 -0.00007 -0.00001 0.02553 0.02530 3.21676 R14 2.69847 -0.00004 -0.00001 -0.00257 -0.00244 2.69603 R15 2.76274 0.00035 0.00000 0.00005 0.00005 2.76279 R16 3.44896 0.00012 0.00000 0.00117 0.00074 3.44969 R17 2.10196 -0.00028 0.00000 -0.00723 -0.00723 2.09473 R18 2.09861 0.00038 0.00000 -0.00422 -0.00422 2.09439 R19 2.09702 -0.00014 0.00000 0.00090 0.00090 2.09792 R20 2.09093 -0.00016 0.00000 0.00179 0.00179 2.09273 A1 2.09222 0.00047 0.00000 0.00232 0.00231 2.09453 A2 2.09622 -0.00022 0.00000 -0.00190 -0.00190 2.09432 A3 2.09474 -0.00026 0.00000 -0.00042 -0.00041 2.09433 A4 2.10657 -0.00007 0.00000 0.00195 0.00169 2.10826 A5 2.08847 0.00006 0.00000 -0.00319 -0.00307 2.08541 A6 2.08814 0.00001 0.00000 0.00124 0.00136 2.08950 A7 2.08380 -0.00020 0.00000 -0.00452 -0.00410 2.07970 A8 2.07152 -0.00003 0.00000 -0.02129 -0.02032 2.05120 A9 2.12764 0.00024 0.00000 0.02601 0.02458 2.15221 A10 2.08625 -0.00049 0.00000 -0.00290 -0.00321 2.08304 A11 2.16369 -0.00068 0.00000 0.00077 -0.00069 2.16300 A12 2.03305 0.00116 0.00000 0.00096 0.00099 2.03404 A13 2.10761 -0.00010 0.00000 0.00260 0.00259 2.11020 A14 2.08965 0.00003 0.00000 -0.00268 -0.00268 2.08698 A15 2.08592 0.00008 0.00000 0.00008 0.00009 2.08601 A16 2.08988 0.00039 0.00000 0.00060 0.00071 2.09059 A17 2.09586 -0.00020 0.00000 -0.00058 -0.00063 2.09523 A18 2.09743 -0.00019 0.00000 -0.00001 -0.00007 2.09736 A19 2.07295 -0.00075 0.00001 0.01386 0.01134 2.08429 A20 1.93342 -0.00048 0.00001 -0.03429 -0.03317 1.90025 A21 1.66165 0.00171 0.00000 0.07039 0.06736 1.72901 A22 1.88652 -0.00007 -0.00001 -0.03162 -0.03098 1.85554 A23 2.00879 0.00050 0.00000 0.02248 0.02110 2.02988 A24 1.93026 -0.00024 -0.00001 -0.03550 -0.03516 1.89510 A25 1.94937 0.00015 0.00001 0.01745 0.01759 1.96696 A26 1.87396 -0.00017 0.00000 -0.00872 -0.00831 1.86564 A27 1.78500 -0.00029 0.00000 -0.00019 -0.00015 1.78485 A28 1.90924 0.00005 0.00000 0.00668 0.00672 1.91595 A29 1.95421 -0.00062 -0.00001 0.01221 0.00985 1.96406 A30 1.91857 0.00009 0.00000 0.00096 0.00112 1.91969 A31 1.94867 0.00020 0.00000 -0.00556 -0.00466 1.94401 A32 1.87535 -0.00002 0.00000 0.01542 0.01590 1.89125 A33 1.90933 0.00041 0.00000 -0.02306 -0.02223 1.88710 A34 1.85359 -0.00004 0.00000 0.00016 0.00001 1.85361 D1 0.00006 0.00009 0.00000 -0.01012 -0.01017 -0.01010 D2 -3.13929 0.00009 0.00000 -0.00706 -0.00716 3.13673 D3 3.14069 0.00002 0.00000 -0.00719 -0.00719 3.13350 D4 0.00134 0.00001 0.00000 -0.00413 -0.00418 -0.00285 D5 0.00678 -0.00003 0.00000 0.00401 0.00403 0.01082 D6 -3.13975 -0.00006 0.00000 0.00649 0.00651 -3.13324 D7 -3.13384 0.00005 0.00000 0.00108 0.00105 -3.13279 D8 0.00281 0.00002 0.00000 0.00356 0.00353 0.00634 D9 -0.00662 -0.00007 0.00000 0.01062 0.01058 0.00396 D10 3.11218 0.00018 0.00001 0.02088 0.02066 3.13285 D11 3.13273 -0.00007 0.00000 0.00755 0.00756 3.14029 D12 -0.03165 0.00019 0.00001 0.01781 0.01764 -0.01401 D13 0.00630 0.00000 0.00000 -0.00499 -0.00491 0.00139 D14 -3.11328 0.00031 -0.00001 0.06073 0.06078 -3.05250 D15 -3.11175 -0.00026 -0.00001 -0.01494 -0.01497 -3.12672 D16 0.05186 0.00005 -0.00001 0.05078 0.05071 0.10257 D17 2.61455 0.00041 -0.00001 0.04651 0.04674 2.66129 D18 -1.58556 0.00004 -0.00001 0.07436 0.07409 -1.51147 D19 0.46688 0.00018 -0.00001 0.07174 0.07194 0.53883 D20 -0.55043 0.00066 -0.00001 0.05660 0.05685 -0.49358 D21 1.53265 0.00030 -0.00001 0.08445 0.08420 1.61684 D22 -2.69809 0.00044 -0.00001 0.08183 0.08205 -2.61604 D23 0.00051 0.00006 0.00000 -0.00104 -0.00110 -0.00059 D24 -3.13746 0.00008 0.00000 -0.00213 -0.00214 -3.13960 D25 3.12170 -0.00025 0.00000 -0.06193 -0.06203 3.05967 D26 -0.01627 -0.00023 0.00000 -0.06303 -0.06307 -0.07934 D27 -0.09479 -0.00027 0.00003 -0.06527 -0.06497 -0.15976 D28 2.03243 -0.00033 0.00002 -0.08822 -0.08836 1.94408 D29 -2.11996 -0.00033 0.00002 -0.09260 -0.09267 -2.21262 D30 3.06821 0.00005 0.00003 -0.00134 -0.00093 3.06728 D31 -1.08776 -0.00001 0.00002 -0.02428 -0.02431 -1.11207 D32 1.04304 -0.00001 0.00002 -0.02867 -0.02862 1.01442 D33 -0.00710 -0.00004 0.00000 0.00156 0.00159 -0.00551 D34 3.13944 -0.00001 0.00000 -0.00092 -0.00089 3.13855 D35 3.13088 -0.00006 0.00000 0.00265 0.00262 3.13350 D36 -0.00577 -0.00003 0.00000 0.00017 0.00014 -0.00563 D37 0.87027 0.00066 0.00000 0.10495 0.10461 0.97488 D38 -1.07743 0.00009 0.00000 0.11692 0.11841 -0.95902 D39 0.73229 -0.00050 -0.00002 -0.04588 -0.04616 0.68613 D40 -1.42506 -0.00040 -0.00001 -0.00843 -0.00834 -1.43339 D41 2.84940 -0.00026 -0.00002 -0.01243 -0.01255 2.83685 D42 0.93141 -0.00004 0.00001 -0.11825 -0.11924 0.81217 D43 -1.17691 0.00023 0.00001 -0.13698 -0.13755 -1.31446 D44 3.10117 0.00008 0.00001 -0.13365 -0.13449 2.96669 D45 -1.05579 -0.00019 0.00001 -0.10149 -0.10136 -1.15715 D46 3.11907 0.00009 0.00001 -0.12022 -0.11967 2.99940 D47 1.11397 -0.00007 0.00001 -0.11688 -0.11660 0.99737 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.230041 0.001800 NO RMS Displacement 0.056123 0.001200 NO Predicted change in Energy=-3.511175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793937 1.061378 0.100176 2 6 0 -1.536583 0.712873 0.588328 3 6 0 -0.462185 1.623563 0.530619 4 6 0 -0.674539 2.903775 -0.026295 5 6 0 -1.950170 3.242087 -0.508399 6 6 0 -3.005119 2.331505 -0.444285 7 1 0 -3.611962 0.345772 0.144384 8 1 0 -1.382765 -0.277078 1.014741 9 1 0 -2.117638 4.228087 -0.940490 10 1 0 -3.989199 2.607204 -0.818749 11 8 0 1.690257 3.614368 0.330108 12 16 0 2.262787 2.011896 0.286498 13 8 0 2.280135 1.553434 -1.101654 14 6 0 0.420263 3.920675 -0.243212 15 1 0 0.579639 4.040950 -1.333565 16 1 0 0.187217 4.903759 0.212389 17 6 0 0.847561 1.179046 1.083958 18 1 0 0.888942 1.385868 2.173909 19 1 0 0.983265 0.085737 0.971502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393085 0.000000 3 C 2.436883 1.409616 0.000000 4 C 2.811097 2.433296 1.412158 0.000000 5 C 2.416153 2.787613 2.431723 1.405031 0.000000 6 C 1.397947 2.417200 2.813918 2.435942 1.395059 7 H 1.087756 2.153845 3.420968 3.898841 3.402399 8 H 2.149256 1.088803 2.166629 3.420989 3.876393 9 H 3.401237 3.877065 3.418806 2.161501 1.089470 10 H 2.159317 3.403480 3.902328 3.420951 2.158015 11 O 5.165135 4.347165 2.938795 2.494840 3.754251 12 S 5.148655 4.026633 2.763308 3.085640 4.460296 13 O 5.237626 4.257925 3.192108 3.421976 4.593363 14 C 4.315620 3.848467 2.579584 1.509878 2.479871 15 H 4.723820 4.387273 3.225576 2.138945 2.778312 16 H 4.864541 4.547124 3.358970 2.190783 2.801627 17 C 3.773881 2.479336 1.489703 2.554240 3.823485 18 H 4.239016 2.974921 2.140664 3.096677 4.324451 19 H 3.997292 2.624835 2.156065 3.418370 4.556061 6 7 8 9 10 6 C 0.000000 7 H 2.158222 0.000000 8 H 3.400808 2.472809 0.000000 9 H 2.151945 4.299108 4.965831 0.000000 10 H 1.088414 2.486766 4.298170 2.478875 0.000000 11 O 4.928690 6.231512 5.005551 4.060928 5.881366 12 S 5.327948 6.108096 4.365752 5.060151 6.376777 13 O 5.382513 6.142302 4.609419 5.149772 6.363569 14 C 3.781420 5.402685 4.738617 2.649838 4.636788 15 H 4.069830 5.779982 5.292536 2.732184 4.816112 16 H 4.151955 5.934108 5.472631 2.664211 4.876460 17 C 4.301957 4.632979 2.664478 4.710356 5.390193 18 H 4.786740 5.045682 3.044620 5.178533 5.851830 19 H 4.791152 4.676308 2.394077 5.516374 5.855612 11 12 13 14 15 11 O 0.000000 12 S 1.702236 0.000000 13 O 2.577857 1.462004 0.000000 14 C 1.426677 2.705351 3.130476 0.000000 15 H 2.045301 3.094294 3.022120 1.108484 0.000000 16 H 1.983814 3.560387 4.163135 1.108303 1.813397 17 C 2.684999 1.825499 2.639950 3.075793 3.755889 18 H 3.001319 2.416956 3.562697 3.533749 4.409932 19 H 3.655470 2.411741 2.852014 4.061928 4.595646 16 17 18 19 16 H 0.000000 17 C 3.881904 0.000000 18 H 4.088463 1.110171 0.000000 19 H 4.941992 1.107423 1.773421 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 2.928424 -0.879864 0.154062 2 6 0 1.691404 -1.445433 -0.146939 3 6 0 0.546657 -0.637390 -0.300683 4 6 0 0.666765 0.761609 -0.150463 5 6 0 1.922673 1.316999 0.146776 6 6 0 3.047858 0.505786 0.295365 7 1 0 3.801863 -1.516360 0.277305 8 1 0 1.608996 -2.525253 -0.259588 9 1 0 2.019168 2.395696 0.265296 10 1 0 4.015564 0.949011 0.522838 11 8 0 -1.758249 1.164900 -0.575776 12 16 0 -2.193308 -0.391210 -0.040191 13 8 0 -2.133253 -0.422754 1.420238 14 6 0 -0.502717 1.716104 -0.181797 15 1 0 -0.640900 2.138863 0.833544 16 1 0 -0.365592 2.536589 -0.914148 17 6 0 -0.736352 -1.317361 -0.633462 18 1 0 -0.825486 -1.442557 -1.732944 19 1 0 -0.776936 -2.336506 -0.202088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0976598 0.7459126 0.6189766 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 342.9216292480 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004441 0.002171 0.001787 Ang= -0.60 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) = -0.771262284848E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 -0.000617874 -0.000165061 0.000604185 2 6 0.001723730 0.001607182 0.000044477 3 6 -0.002805857 0.003017488 -0.001240365 4 6 0.004676641 -0.005586456 0.001196344 5 6 -0.000159913 -0.000030086 0.001059286 6 6 0.000192924 0.001493257 -0.000051606 7 1 -0.000515187 -0.000509880 -0.000027792 8 1 0.000210225 0.000000581 -0.000101160 9 1 -0.000218776 0.000124748 -0.000217603 10 1 0.000139067 0.000152824 -0.000216405 11 8 -0.000286653 -0.007645633 0.003898646 12 16 -0.004066706 0.006610216 -0.001295935 13 8 0.001645008 -0.000812702 -0.001606158 14 6 -0.000636516 -0.004695253 -0.000004793 15 1 0.000977717 0.001800288 -0.002483103 16 1 -0.000966850 0.000078314 0.000755736 17 6 0.000922968 0.004668942 0.000476631 18 1 0.000118142 0.000158703 -0.000949705 19 1 -0.000332091 -0.000267471 0.000159319 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645633 RMS 0.002230194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007933207 RMS 0.001494002 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 10 9 12 11 DE= 7.20D-04 DEPred=-3.51D-04 R=-2.05D+00 Trust test=-2.05D+00 RLast= 4.43D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78705. Iteration 1 RMS(Cart)= 0.04359662 RMS(Int)= 0.00132244 Iteration 2 RMS(Cart)= 0.00150705 RMS(Int)= 0.00010288 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00010287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00090 0.00050 0.00000 0.00051 2.63306 R2 2.64174 0.00054 0.00486 0.00000 0.00484 2.64658 R3 2.05556 0.00072 0.00081 0.00000 0.00081 2.05637 R4 2.66379 -0.00148 -0.00063 0.00000 -0.00061 2.66318 R5 2.05754 -0.00001 0.00021 0.00000 0.00021 2.05775 R6 2.66859 -0.00715 -0.01575 0.00000 -0.01578 2.65281 R7 2.81513 -0.00097 -0.00069 0.00000 -0.00067 2.81446 R8 2.65512 0.00003 0.00298 0.00000 0.00298 2.65810 R9 2.85326 -0.00352 -0.01034 0.00000 -0.01042 2.84284 R10 2.63628 -0.00104 -0.00182 0.00000 -0.00184 2.63444 R11 2.05880 0.00023 0.00053 0.00000 0.00053 2.05933 R12 2.05680 -0.00001 -0.00008 0.00000 -0.00008 2.05672 R13 3.21676 -0.00793 -0.01991 0.00000 -0.01987 3.19689 R14 2.69603 -0.00131 0.00192 0.00000 0.00190 2.69792 R15 2.76279 0.00180 -0.00004 0.00000 -0.00004 2.76275 R16 3.44969 -0.00145 -0.00058 0.00000 -0.00050 3.44919 R17 2.09473 0.00278 0.00569 0.00000 0.00569 2.10042 R18 2.09439 0.00058 0.00332 0.00000 0.00332 2.09771 R19 2.09792 -0.00090 -0.00071 0.00000 -0.00071 2.09721 R20 2.09273 0.00021 -0.00141 0.00000 -0.00141 2.09132 A1 2.09453 -0.00109 -0.00182 0.00000 -0.00181 2.09272 A2 2.09432 0.00053 0.00149 0.00000 0.00149 2.09582 A3 2.09433 0.00056 0.00032 0.00000 0.00032 2.09465 A4 2.10826 0.00021 -0.00133 0.00000 -0.00129 2.10697 A5 2.08541 0.00008 0.00241 0.00000 0.00239 2.08780 A6 2.08950 -0.00030 -0.00107 0.00000 -0.00109 2.08841 A7 2.07970 0.00070 0.00323 0.00000 0.00316 2.08286 A8 2.05120 0.00121 0.01599 0.00000 0.01583 2.06703 A9 2.15221 -0.00191 -0.01934 0.00000 -0.01910 2.13311 A10 2.08304 0.00095 0.00253 0.00000 0.00258 2.08562 A11 2.16300 0.00040 0.00054 0.00000 0.00079 2.16379 A12 2.03404 -0.00126 -0.00078 0.00000 -0.00078 2.03326 A13 2.11020 0.00012 -0.00204 0.00000 -0.00204 2.10816 A14 2.08698 0.00016 0.00211 0.00000 0.00211 2.08908 A15 2.08601 -0.00028 -0.00007 0.00000 -0.00007 2.08594 A16 2.09059 -0.00089 -0.00056 0.00000 -0.00058 2.09001 A17 2.09523 0.00069 0.00050 0.00000 0.00051 2.09574 A18 2.09736 0.00019 0.00005 0.00000 0.00006 2.09742 A19 2.08429 0.00075 -0.00892 0.00000 -0.00851 2.07578 A20 1.90025 0.00163 0.02611 0.00000 0.02593 1.92617 A21 1.72901 -0.00299 -0.05301 0.00000 -0.05251 1.67650 A22 1.85554 0.00290 0.02438 0.00000 0.02429 1.87983 A23 2.02988 -0.00010 -0.01660 0.00000 -0.01637 2.01351 A24 1.89510 0.00264 0.02767 0.00000 0.02761 1.92271 A25 1.96696 -0.00238 -0.01384 0.00000 -0.01387 1.95309 A26 1.86564 -0.00035 0.00654 0.00000 0.00648 1.87212 A27 1.78485 0.00041 0.00012 0.00000 0.00011 1.78497 A28 1.91595 -0.00033 -0.00529 0.00000 -0.00529 1.91066 A29 1.96406 0.00200 -0.00775 0.00000 -0.00737 1.95669 A30 1.91969 -0.00024 -0.00088 0.00000 -0.00089 1.91880 A31 1.94401 -0.00103 0.00367 0.00000 0.00351 1.94752 A32 1.89125 -0.00088 -0.01251 0.00000 -0.01259 1.87866 A33 1.88710 -0.00022 0.01749 0.00000 0.01736 1.90446 A34 1.85361 0.00026 -0.00001 0.00000 0.00001 1.85362 D1 -0.01010 0.00009 0.00800 0.00000 0.00801 -0.00210 D2 3.13673 -0.00003 0.00564 0.00000 0.00565 -3.14080 D3 3.13350 0.00002 0.00566 0.00000 0.00566 3.13916 D4 -0.00285 -0.00010 0.00329 0.00000 0.00330 0.00045 D5 0.01082 -0.00005 -0.00317 0.00000 -0.00318 0.00764 D6 -3.13324 -0.00005 -0.00513 0.00000 -0.00513 -3.13837 D7 -3.13279 0.00002 -0.00083 0.00000 -0.00083 -3.13361 D8 0.00634 0.00002 -0.00278 0.00000 -0.00278 0.00357 D9 0.00396 -0.00017 -0.00833 0.00000 -0.00832 -0.00436 D10 3.13285 -0.00046 -0.01626 0.00000 -0.01622 3.11662 D11 3.14029 -0.00005 -0.00595 0.00000 -0.00595 3.13434 D12 -0.01401 -0.00034 -0.01389 0.00000 -0.01386 -0.02786 D13 0.00139 0.00020 0.00387 0.00000 0.00385 0.00524 D14 -3.05250 -0.00095 -0.04783 0.00000 -0.04784 -3.10034 D15 -3.12672 0.00049 0.01179 0.00000 0.01179 -3.11494 D16 0.10257 -0.00067 -0.03991 0.00000 -0.03991 0.06267 D17 2.66129 0.00020 -0.03679 0.00000 -0.03684 2.62445 D18 -1.51147 0.00026 -0.05831 0.00000 -0.05827 -1.56974 D19 0.53883 -0.00020 -0.05662 0.00000 -0.05666 0.48217 D20 -0.49358 -0.00008 -0.04475 0.00000 -0.04479 -0.53837 D21 1.61684 -0.00003 -0.06627 0.00000 -0.06622 1.55062 D22 -2.61604 -0.00048 -0.06458 0.00000 -0.06461 -2.68066 D23 -0.00059 -0.00015 0.00087 0.00000 0.00088 0.00028 D24 -3.13960 -0.00028 0.00169 0.00000 0.00169 -3.13791 D25 3.05967 0.00099 0.04882 0.00000 0.04884 3.10851 D26 -0.07934 0.00086 0.04964 0.00000 0.04965 -0.02969 D27 -0.15976 -0.00022 0.05114 0.00000 0.05109 -0.10867 D28 1.94408 0.00129 0.06954 0.00000 0.06957 2.01365 D29 -2.21262 0.00116 0.07293 0.00000 0.07295 -2.13967 D30 3.06728 -0.00145 0.00073 0.00000 0.00067 3.06795 D31 -1.11207 0.00006 0.01914 0.00000 0.01914 -1.09292 D32 1.01442 -0.00007 0.02253 0.00000 0.02252 1.03694 D33 -0.00551 0.00007 -0.00125 0.00000 -0.00125 -0.00676 D34 3.13855 0.00008 0.00070 0.00000 0.00070 3.13925 D35 3.13350 0.00020 -0.00207 0.00000 -0.00206 3.13144 D36 -0.00563 0.00020 -0.00011 0.00000 -0.00011 -0.00573 D37 0.97488 0.00071 -0.08233 0.00000 -0.08228 0.89260 D38 -0.95902 -0.00169 -0.09319 0.00000 -0.09346 -1.05248 D39 0.68613 0.00303 0.03633 0.00000 0.03637 0.72250 D40 -1.43339 -0.00006 0.00656 0.00000 0.00654 -1.42685 D41 2.83685 0.00027 0.00988 0.00000 0.00990 2.84675 D42 0.81217 0.00117 0.09385 0.00000 0.09403 0.90621 D43 -1.31446 0.00078 0.10826 0.00000 0.10837 -1.20610 D44 2.96669 0.00104 0.10585 0.00000 0.10600 3.07268 D45 -1.15715 -0.00031 0.07977 0.00000 0.07976 -1.07738 D46 2.99940 -0.00069 0.09419 0.00000 0.09409 3.09350 D47 0.99737 -0.00044 0.09177 0.00000 0.09172 1.08909 Item Value Threshold Converged? Maximum Force 0.007933 0.000450 NO RMS Force 0.001494 0.000300 NO Maximum Displacement 0.180735 0.001800 NO RMS Displacement 0.044049 0.001200 NO Predicted change in Energy=-1.580375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795789 1.059708 0.101782 2 6 0 -1.538189 0.707477 0.587381 3 6 0 -0.461039 1.613810 0.520957 4 6 0 -0.662998 2.881763 -0.046648 5 6 0 -1.936643 3.227992 -0.532962 6 6 0 -2.998365 2.327724 -0.457258 7 1 0 -3.619660 0.350894 0.156264 8 1 0 -1.385629 -0.279904 1.020434 9 1 0 -2.096190 4.210143 -0.977345 10 1 0 -3.980283 2.606902 -0.834685 11 8 0 1.680655 3.572398 0.367915 12 16 0 2.253136 1.987246 0.221358 13 8 0 2.213293 1.559160 -1.175979 14 6 0 0.422556 3.909238 -0.216891 15 1 0 0.601778 4.101909 -1.296789 16 1 0 0.173326 4.863327 0.292848 17 6 0 0.852835 1.196210 1.084428 18 1 0 0.913297 1.481509 2.155221 19 1 0 0.979876 0.097390 1.049933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.435939 1.409292 0.000000 4 C 2.809042 2.428059 1.403805 0.000000 5 C 2.417123 2.786920 2.427701 1.406608 0.000000 6 C 1.400510 2.418385 2.811513 2.435057 1.394083 7 H 1.088186 2.155350 3.421234 3.897220 3.403714 8 H 2.151055 1.088913 2.165756 3.414235 3.875821 9 H 3.402822 3.876648 3.414611 2.164446 1.089749 10 H 2.161898 3.404983 3.899881 3.420662 2.157140 11 O 5.140330 4.314729 2.906259 2.478214 3.743666 12 S 5.134810 4.018199 2.756077 3.061997 4.434264 13 O 5.193557 4.231834 3.167748 3.361208 4.518898 14 C 4.310350 3.839615 2.567907 1.504365 2.475847 15 H 4.770162 4.433025 3.259511 2.156679 2.791190 16 H 4.829044 4.504122 3.318706 2.177450 2.794325 17 C 3.781096 2.490564 1.489347 2.533411 3.811204 18 H 4.260498 3.011151 2.139420 3.048548 4.289368 19 H 4.010074 2.631884 2.157679 3.413833 4.562050 6 7 8 9 10 6 C 0.000000 7 H 2.161081 0.000000 8 H 3.403560 2.477012 0.000000 9 H 2.151258 4.301143 4.965536 0.000000 10 H 1.088372 2.490301 4.302017 2.478011 0.000000 11 O 4.911553 6.206143 4.966700 4.059679 5.867252 12 S 5.306102 6.096853 4.361090 5.029393 6.352536 13 O 5.316826 6.103943 4.599851 5.063478 6.290837 14 C 3.776462 5.398200 4.727517 2.648191 4.632790 15 H 4.100436 5.831124 5.340374 2.718968 4.841886 16 H 4.129354 5.896393 5.423334 2.681556 4.859552 17 C 4.299868 4.645348 2.682113 4.693767 5.388142 18 H 4.779354 5.081516 3.110526 5.129856 5.844071 19 H 4.803376 4.692402 2.395587 5.521483 5.869635 11 12 13 14 15 11 O 0.000000 12 S 1.691721 0.000000 13 O 2.592380 1.461983 0.000000 14 C 1.427680 2.690193 3.106357 0.000000 15 H 2.053191 3.082783 3.012830 1.111495 0.000000 16 H 1.985994 3.550008 4.151678 1.110061 1.813911 17 C 2.616285 1.825232 2.663084 3.039588 3.765144 18 H 2.855717 2.406401 3.576718 3.429521 4.345102 19 H 3.609975 2.424723 2.934753 4.055321 4.656847 16 17 18 19 16 H 0.000000 17 C 3.812621 0.000000 18 H 3.930990 1.109797 0.000000 19 H 4.892632 1.106677 1.772534 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 2.924568 -0.871832 0.146944 2 6 0 1.690235 -1.442188 -0.157275 3 6 0 0.542425 -0.637994 -0.305287 4 6 0 0.649942 0.751641 -0.137888 5 6 0 1.900780 1.317665 0.168000 6 6 0 3.032497 0.515412 0.306104 7 1 0 3.803712 -1.502874 0.261137 8 1 0 1.611408 -2.521369 -0.279290 9 1 0 1.987269 2.395676 0.302034 10 1 0 3.995857 0.964205 0.540786 11 8 0 -1.752456 1.116380 -0.624707 12 16 0 -2.185930 -0.394980 -0.000357 13 8 0 -2.078017 -0.393022 1.457636 14 6 0 -0.514047 1.701010 -0.221196 15 1 0 -0.683933 2.186292 0.764228 16 1 0 -0.357830 2.480777 -0.995660 17 6 0 -0.744256 -1.297549 -0.662488 18 1 0 -0.853167 -1.342029 -1.766032 19 1 0 -0.777512 -2.344846 -0.306405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1003488 0.7504134 0.6279568 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 343.5871747137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001019 0.000480 0.000393 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003422 -0.001691 -0.001394 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779083273853E-01 A.U. after 12 cycles NFock= 11 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 0.000317009 0.000491203 0.000123431 2 6 0.000441985 0.000446643 -0.000061400 3 6 -0.000618998 -0.001238792 0.001020071 4 6 -0.000884213 0.000530440 -0.000611069 5 6 -0.000788194 -0.000547282 0.000064740 6 6 0.000490318 0.000188330 0.000046393 7 1 -0.000213002 -0.000186398 -0.000016189 8 1 0.000042622 0.000129916 -0.000067334 9 1 -0.000025484 -0.000022004 0.000007847 10 1 0.000114207 0.000002370 -0.000010503 11 8 0.000996839 -0.001010672 -0.000060438 12 16 -0.002161476 0.001988744 0.000777852 13 8 0.000479903 -0.000119451 -0.000667185 14 6 0.001235233 -0.001062484 -0.000182663 15 1 0.000300559 0.000340772 -0.000270507 16 1 -0.000236238 0.000261604 0.000311236 17 6 0.000613300 -0.000225723 -0.000049245 18 1 -0.000075562 -0.000049709 -0.000299855 19 1 -0.000028810 0.000082493 -0.000055180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161476 RMS 0.000623223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889007 RMS 0.000340197 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00494 0.00818 0.01148 0.01232 Eigenvalues --- 0.01626 0.01810 0.02280 0.02694 0.02783 Eigenvalues --- 0.02986 0.03593 0.03782 0.04390 0.04511 Eigenvalues --- 0.05647 0.06650 0.07646 0.08554 0.09047 Eigenvalues --- 0.09271 0.10478 0.10926 0.11010 0.11115 Eigenvalues --- 0.12748 0.15044 0.15123 0.15581 0.15736 Eigenvalues --- 0.16256 0.19385 0.22011 0.24246 0.25274 Eigenvalues --- 0.25390 0.26240 0.26369 0.26550 0.27464 Eigenvalues --- 0.27906 0.28369 0.33875 0.36536 0.40139 Eigenvalues --- 0.48173 0.50044 0.52435 0.52907 0.54663 Eigenvalues --- 0.69055 RFO step: Lambda=-8.23749287D-05 EMin= 4.95060676D-04 Quartic linear search produced a step of -0.00282. Iteration 1 RMS(Cart)= 0.02998162 RMS(Int)= 0.00056918 Iteration 2 RMS(Cart)= 0.00069771 RMS(Int)= 0.00013185 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00012 0.00000 0.00028 0.00031 2.63337 R2 2.64658 -0.00019 0.00000 -0.00091 -0.00085 2.64573 R3 2.05637 0.00028 0.00000 0.00053 0.00053 2.05690 R4 2.66318 -0.00090 0.00000 -0.00098 -0.00101 2.66217 R5 2.05775 -0.00014 0.00000 -0.00014 -0.00014 2.05761 R6 2.65281 0.00072 -0.00001 0.00249 0.00238 2.65519 R7 2.81446 -0.00012 0.00000 0.00047 0.00051 2.81497 R8 2.65810 0.00012 0.00000 -0.00070 -0.00074 2.65737 R9 2.84284 0.00091 -0.00001 0.00233 0.00225 2.84509 R10 2.63444 -0.00070 0.00000 -0.00010 -0.00007 2.63436 R11 2.05933 -0.00002 0.00000 0.00003 0.00003 2.05936 R12 2.05672 -0.00010 0.00000 -0.00010 -0.00010 2.05663 R13 3.19689 -0.00189 -0.00002 -0.00273 -0.00273 3.19416 R14 2.69792 -0.00033 0.00000 -0.00091 -0.00095 2.69697 R15 2.76275 0.00066 0.00000 0.00147 0.00147 2.76422 R16 3.44919 -0.00032 0.00000 -0.00241 -0.00234 3.44685 R17 2.10042 0.00037 0.00000 0.00003 0.00003 2.10045 R18 2.09771 0.00042 0.00000 0.00092 0.00092 2.09863 R19 2.09721 -0.00031 0.00000 -0.00013 -0.00014 2.09708 R20 2.09132 -0.00008 0.00000 0.00077 0.00077 2.09208 A1 2.09272 0.00013 0.00000 0.00017 0.00018 2.09290 A2 2.09582 -0.00005 0.00000 -0.00029 -0.00029 2.09552 A3 2.09465 -0.00008 0.00000 0.00012 0.00011 2.09476 A4 2.10697 -0.00001 0.00000 0.00053 0.00045 2.10742 A5 2.08780 0.00007 0.00000 -0.00055 -0.00051 2.08729 A6 2.08841 -0.00005 0.00000 0.00003 0.00006 2.08847 A7 2.08286 0.00000 0.00000 -0.00081 -0.00077 2.08209 A8 2.06703 0.00023 0.00001 -0.00305 -0.00274 2.06429 A9 2.13311 -0.00024 -0.00002 0.00383 0.00348 2.13659 A10 2.08562 -0.00017 0.00000 -0.00015 -0.00006 2.08556 A11 2.16379 -0.00047 0.00000 -0.00156 -0.00203 2.16176 A12 2.03326 0.00065 0.00000 0.00166 0.00203 2.03528 A13 2.10816 -0.00006 0.00000 0.00033 0.00024 2.10840 A14 2.08908 0.00006 0.00000 -0.00023 -0.00019 2.08890 A15 2.08594 0.00000 0.00000 -0.00010 -0.00005 2.08588 A16 2.09001 0.00011 0.00000 -0.00005 -0.00004 2.08998 A17 2.09574 -0.00001 0.00000 0.00032 0.00032 2.09605 A18 2.09742 -0.00010 0.00000 -0.00027 -0.00028 2.09715 A19 2.07578 -0.00046 -0.00001 -0.01373 -0.01422 2.06156 A20 1.92617 0.00003 0.00002 -0.00409 -0.00401 1.92216 A21 1.67650 0.00067 -0.00004 0.00562 0.00522 1.68172 A22 1.87983 0.00060 0.00002 0.00080 0.00077 1.88060 A23 2.01351 0.00036 -0.00001 -0.00395 -0.00459 2.00892 A24 1.92271 0.00040 0.00002 0.00120 0.00134 1.92405 A25 1.95309 -0.00042 -0.00001 -0.00117 -0.00101 1.95208 A26 1.87212 -0.00023 0.00001 0.00590 0.00611 1.87823 A27 1.78497 -0.00013 0.00000 -0.00142 -0.00125 1.78372 A28 1.91066 -0.00002 0.00000 -0.00041 -0.00045 1.91021 A29 1.95669 -0.00007 -0.00001 0.00891 0.00859 1.96528 A30 1.91880 0.00005 0.00000 -0.00295 -0.00289 1.91590 A31 1.94752 -0.00008 0.00000 -0.00266 -0.00255 1.94498 A32 1.87866 -0.00018 -0.00001 -0.00047 -0.00041 1.87825 A33 1.90446 0.00025 0.00001 -0.00342 -0.00329 1.90117 A34 1.85362 0.00003 0.00000 0.00017 0.00013 1.85375 D1 -0.00210 0.00009 0.00001 0.00042 0.00043 -0.00166 D2 -3.14080 0.00006 0.00000 0.00030 0.00031 -3.14049 D3 3.13916 0.00002 0.00000 -0.00020 -0.00020 3.13896 D4 0.00045 -0.00001 0.00000 -0.00032 -0.00032 0.00014 D5 0.00764 -0.00003 0.00000 -0.00164 -0.00164 0.00600 D6 -3.13837 -0.00005 0.00000 -0.00103 -0.00104 -3.13940 D7 -3.13361 0.00004 0.00000 -0.00101 -0.00101 -3.13462 D8 0.00357 0.00002 0.00000 -0.00040 -0.00041 0.00316 D9 -0.00436 -0.00010 -0.00001 0.00137 0.00136 -0.00301 D10 3.11662 0.00003 -0.00001 -0.00002 -0.00002 3.11660 D11 3.13434 -0.00007 0.00000 0.00149 0.00148 3.13582 D12 -0.02786 0.00006 -0.00001 0.00010 0.00010 -0.02776 D13 0.00524 0.00005 0.00000 -0.00193 -0.00193 0.00331 D14 -3.10034 0.00002 -0.00004 -0.00010 -0.00013 -3.10047 D15 -3.11494 -0.00009 0.00001 -0.00040 -0.00041 -3.11534 D16 0.06267 -0.00012 -0.00003 0.00143 0.00139 0.06406 D17 2.62445 0.00033 -0.00003 0.04403 0.04404 2.66849 D18 -1.56974 0.00009 -0.00004 0.04723 0.04714 -1.52260 D19 0.48217 0.00011 -0.00004 0.04393 0.04392 0.52609 D20 -0.53837 0.00047 -0.00003 0.04254 0.04256 -0.49582 D21 1.55062 0.00023 -0.00005 0.04574 0.04566 1.59628 D22 -2.68066 0.00024 -0.00005 0.04244 0.04244 -2.63821 D23 0.00028 0.00000 0.00000 0.00073 0.00074 0.00102 D24 -3.13791 0.00000 0.00000 0.00035 0.00036 -3.13755 D25 3.10851 0.00001 0.00004 -0.00103 -0.00101 3.10750 D26 -0.02969 0.00000 0.00004 -0.00141 -0.00139 -0.03108 D27 -0.10867 -0.00023 0.00004 -0.05756 -0.05753 -0.16620 D28 2.01365 0.00004 0.00005 -0.05168 -0.05173 1.96192 D29 -2.13967 0.00001 0.00006 -0.05216 -0.05206 -2.19173 D30 3.06795 -0.00024 0.00000 -0.05575 -0.05575 3.01220 D31 -1.09292 0.00003 0.00001 -0.04987 -0.04994 -1.14287 D32 1.03694 -0.00001 0.00002 -0.05035 -0.05027 0.98667 D33 -0.00676 -0.00002 0.00000 0.00107 0.00106 -0.00570 D34 3.13925 0.00001 0.00000 0.00045 0.00045 3.13970 D35 3.13144 -0.00001 0.00000 0.00144 0.00143 3.13288 D36 -0.00573 0.00002 0.00000 0.00083 0.00083 -0.00491 D37 0.89260 0.00064 -0.00006 -0.01676 -0.01676 0.87584 D38 -1.05248 -0.00032 -0.00007 -0.01905 -0.01886 -1.07133 D39 0.72250 0.00031 0.00003 0.06100 0.06091 0.78341 D40 -1.42685 -0.00028 0.00001 0.05759 0.05761 -1.36924 D41 2.84675 -0.00010 0.00001 0.05641 0.05631 2.90306 D42 0.90621 0.00027 0.00007 -0.02972 -0.02972 0.87648 D43 -1.20610 0.00038 0.00008 -0.03122 -0.03116 -1.23726 D44 3.07268 0.00031 0.00008 -0.02943 -0.02942 3.04326 D45 -1.07738 -0.00018 0.00006 -0.02772 -0.02765 -1.10504 D46 3.09350 -0.00008 0.00007 -0.02922 -0.02909 3.06441 D47 1.08909 -0.00014 0.00007 -0.02743 -0.02735 1.06174 Item Value Threshold Converged? Maximum Force 0.001889 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.113065 0.001800 NO RMS Displacement 0.029951 0.001200 NO Predicted change in Energy=-4.327473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802786 1.065407 0.114936 2 6 0 -1.542673 0.709413 0.591668 3 6 0 -0.462620 1.610643 0.515055 4 6 0 -0.665103 2.879676 -0.053065 5 6 0 -1.940799 3.228847 -0.530691 6 6 0 -3.004869 2.332231 -0.445863 7 1 0 -3.628907 0.359450 0.177469 8 1 0 -1.391135 -0.277548 1.025851 9 1 0 -2.100431 4.210880 -0.975349 10 1 0 -3.988273 2.614080 -0.817234 11 8 0 1.661855 3.587181 0.406692 12 16 0 2.258677 2.012971 0.256033 13 8 0 2.261335 1.607921 -1.149528 14 6 0 0.425493 3.901891 -0.232994 15 1 0 0.635228 4.054221 -1.313857 16 1 0 0.161099 4.874643 0.233016 17 6 0 0.852327 1.185034 1.070686 18 1 0 0.899592 1.429052 2.152218 19 1 0 0.987959 0.088906 0.994919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393518 0.000000 3 C 2.435930 1.408758 0.000000 4 C 2.808823 2.428138 1.405064 0.000000 5 C 2.416677 2.786708 2.428411 1.406218 0.000000 6 C 1.400062 2.418269 2.811953 2.434850 1.394045 7 H 1.088467 2.155552 3.421230 3.897284 3.403621 8 H 2.150827 1.088839 2.165252 3.414564 3.875533 9 H 3.402355 3.876456 3.415400 2.163996 1.089767 10 H 2.161645 3.404956 3.900270 3.420228 2.156895 11 O 5.135902 4.311005 2.903763 2.475211 3.739814 12 S 5.151330 4.032639 2.763046 3.065160 4.442172 13 O 5.247716 4.278967 3.192300 3.373964 4.546240 14 C 4.311437 3.840009 2.568685 1.505556 2.478094 15 H 4.774348 4.422898 3.243650 2.158706 2.816116 16 H 4.827922 4.514489 3.335006 2.178151 2.776665 17 C 3.779898 2.488313 1.489616 2.537168 3.813546 18 H 4.241505 2.986278 2.137499 3.068526 4.301754 19 H 4.012191 2.636615 2.156417 3.408707 4.556790 6 7 8 9 10 6 C 0.000000 7 H 2.160979 0.000000 8 H 3.403090 2.476518 0.000000 9 H 2.151205 4.301016 4.965268 0.000000 10 H 1.088320 2.490368 4.301582 2.477643 0.000000 11 O 4.907144 6.201850 4.963893 4.056333 5.862497 12 S 5.319728 6.115877 4.377239 5.034772 6.366917 13 O 5.362152 6.165594 4.650570 5.082396 6.338800 14 C 3.778430 5.399586 4.727847 2.650822 4.634774 15 H 4.119341 5.835943 5.323965 2.760971 4.867998 16 H 4.116806 5.895268 5.439034 2.648631 4.840502 17 C 4.300459 4.643370 2.678484 4.696891 5.388676 18 H 4.776042 5.054798 3.070606 5.149794 5.840648 19 H 4.801149 4.696474 2.407350 5.514597 5.867137 11 12 13 14 15 11 O 0.000000 12 S 1.690276 0.000000 13 O 2.588179 1.462762 0.000000 14 C 1.427176 2.677262 3.077767 0.000000 15 H 2.057275 3.044149 2.942043 1.111512 0.000000 16 H 1.984941 3.548173 4.122366 1.110548 1.814031 17 C 2.620407 1.823995 2.663360 3.043532 3.737033 18 H 2.878441 2.404909 3.576012 3.468276 4.356039 19 H 3.610827 2.421302 2.920196 4.045120 4.602020 16 17 18 19 16 H 0.000000 17 C 3.846128 0.000000 18 H 4.012580 1.109725 0.000000 19 H 4.916042 1.107083 1.772891 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 2.936823 -0.864740 0.142253 2 6 0 1.701363 -1.442360 -0.143901 3 6 0 0.548410 -0.644909 -0.283085 4 6 0 0.652578 0.747527 -0.126641 5 6 0 1.904179 1.320116 0.161601 6 6 0 3.040603 0.523375 0.292387 7 1 0 3.820068 -1.491682 0.249876 8 1 0 1.626454 -2.522550 -0.258563 9 1 0 1.987845 2.399371 0.287306 10 1 0 4.004396 0.977785 0.513869 11 8 0 -1.738473 1.104891 -0.657527 12 16 0 -2.190364 -0.393147 -0.018222 13 8 0 -2.121978 -0.358447 1.442529 14 6 0 -0.518929 1.690137 -0.202521 15 1 0 -0.714004 2.142091 0.794044 16 1 0 -0.353035 2.496345 -0.948057 17 6 0 -0.737508 -1.316531 -0.621159 18 1 0 -0.833274 -1.411359 -1.722670 19 1 0 -0.774134 -2.346895 -0.217872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1176521 0.7462749 0.6243893 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 343.4881005455 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004808 0.001817 -0.000179 Ang= 0.59 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) = -0.779663429298E-01 A.U. after 14 cycles NFock= 13 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 0.000134322 0.000250801 0.000071688 2 6 0.000262731 0.000303219 -0.000028528 3 6 -0.000530122 -0.000170167 0.000448763 4 6 -0.000144794 -0.000071170 -0.000381231 5 6 -0.000346221 -0.000264475 0.000082804 6 6 0.000264583 0.000129845 0.000035314 7 1 -0.000118951 -0.000103339 -0.000007461 8 1 0.000037621 0.000062216 -0.000039003 9 1 -0.000025019 -0.000011881 -0.000005360 10 1 0.000061857 0.000005930 -0.000015889 11 8 0.000517012 -0.000635770 -0.000351056 12 16 -0.000724852 0.000838953 0.000797294 13 8 0.000254680 -0.000038423 -0.000461709 14 6 -0.000008461 -0.000450713 0.000240187 15 1 0.000256753 0.000188295 -0.000197584 16 1 -0.000190759 0.000168595 0.000116165 17 6 0.000358739 -0.000208128 -0.000114428 18 1 0.000031018 -0.000023242 -0.000160595 19 1 -0.000090138 0.000029455 -0.000029370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838953 RMS 0.000292990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795246 RMS 0.000150682 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 12 11 13 14 DE= -5.80D-05 DEPred=-4.33D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.5227D-01 6.3655D-01 Trust test= 1.34D+00 RLast= 2.12D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00344 0.00815 0.01149 0.01231 Eigenvalues --- 0.01638 0.01796 0.02286 0.02692 0.02782 Eigenvalues --- 0.02986 0.03558 0.03859 0.04205 0.04519 Eigenvalues --- 0.05499 0.06637 0.07742 0.08631 0.08952 Eigenvalues --- 0.09283 0.10473 0.10924 0.11015 0.11120 Eigenvalues --- 0.12785 0.14986 0.15110 0.15506 0.15734 Eigenvalues --- 0.16254 0.18985 0.20861 0.24322 0.25279 Eigenvalues --- 0.25396 0.25887 0.26334 0.26499 0.27377 Eigenvalues --- 0.27856 0.28193 0.33702 0.37179 0.40499 Eigenvalues --- 0.48824 0.49600 0.52503 0.52918 0.53686 Eigenvalues --- 0.68834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.40766517D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66614 -0.66614 Iteration 1 RMS(Cart)= 0.02906319 RMS(Int)= 0.00050974 Iteration 2 RMS(Cart)= 0.00058437 RMS(Int)= 0.00017428 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 -0.00004 0.00021 -0.00030 -0.00005 2.63332 R2 2.64573 -0.00012 -0.00056 -0.00022 -0.00069 2.64504 R3 2.05690 0.00016 0.00035 0.00036 0.00072 2.05762 R4 2.66217 -0.00050 -0.00067 -0.00008 -0.00079 2.66137 R5 2.05761 -0.00007 -0.00009 0.00000 -0.00010 2.05751 R6 2.65519 0.00001 0.00159 -0.00010 0.00134 2.65652 R7 2.81497 0.00012 0.00034 -0.00019 0.00011 2.81508 R8 2.65737 0.00002 -0.00049 0.00022 -0.00031 2.65706 R9 2.84509 0.00014 0.00150 -0.00036 0.00111 2.84620 R10 2.63436 -0.00041 -0.00005 -0.00059 -0.00060 2.63377 R11 2.05936 0.00000 0.00002 0.00006 0.00008 2.05944 R12 2.05663 -0.00005 -0.00007 -0.00005 -0.00011 2.05651 R13 3.19416 -0.00080 -0.00182 -0.00497 -0.00673 3.18743 R14 2.69697 0.00006 -0.00064 0.00248 0.00187 2.69885 R15 2.76422 0.00045 0.00098 0.00072 0.00170 2.76592 R16 3.44685 -0.00010 -0.00156 -0.00177 -0.00331 3.44354 R17 2.10045 0.00027 0.00002 0.00054 0.00056 2.10101 R18 2.09863 0.00024 0.00061 0.00051 0.00113 2.09976 R19 2.09708 -0.00016 -0.00009 -0.00040 -0.00049 2.09659 R20 2.09208 -0.00004 0.00051 0.00059 0.00110 2.09318 A1 2.09290 0.00001 0.00012 -0.00017 -0.00002 2.09288 A2 2.09552 0.00000 -0.00020 0.00012 -0.00009 2.09543 A3 2.09476 -0.00001 0.00007 0.00005 0.00011 2.09488 A4 2.10742 0.00003 0.00030 0.00060 0.00079 2.10821 A5 2.08729 0.00003 -0.00034 -0.00017 -0.00045 2.08684 A6 2.08847 -0.00006 0.00004 -0.00043 -0.00034 2.08814 A7 2.08209 -0.00002 -0.00051 -0.00054 -0.00095 2.08114 A8 2.06429 0.00006 -0.00182 -0.00230 -0.00366 2.06063 A9 2.13659 -0.00004 0.00232 0.00285 0.00460 2.14119 A10 2.08556 -0.00001 -0.00004 -0.00009 -0.00004 2.08553 A11 2.16176 -0.00018 -0.00135 0.00063 -0.00128 2.16048 A12 2.03528 0.00020 0.00135 -0.00031 0.00150 2.03678 A13 2.10840 -0.00002 0.00016 0.00038 0.00043 2.10883 A14 2.08890 0.00004 -0.00012 -0.00018 -0.00025 2.08865 A15 2.08588 -0.00002 -0.00004 -0.00020 -0.00018 2.08571 A16 2.08998 0.00001 -0.00002 -0.00018 -0.00019 2.08979 A17 2.09605 0.00003 0.00021 0.00017 0.00037 2.09643 A18 2.09715 -0.00004 -0.00018 0.00001 -0.00018 2.09697 A19 2.06156 0.00005 -0.00947 0.00877 -0.00120 2.06036 A20 1.92216 -0.00007 -0.00267 -0.00057 -0.00315 1.91902 A21 1.68172 0.00007 0.00348 0.00796 0.01083 1.69254 A22 1.88060 0.00033 0.00052 -0.00068 -0.00018 1.88042 A23 2.00892 0.00008 -0.00305 0.00141 -0.00227 2.00665 A24 1.92405 0.00029 0.00089 0.00398 0.00498 1.92903 A25 1.95208 -0.00022 -0.00067 -0.00244 -0.00294 1.94914 A26 1.87823 -0.00020 0.00407 -0.00478 -0.00051 1.87772 A27 1.78372 0.00006 -0.00083 0.00173 0.00108 1.78479 A28 1.91021 -0.00003 -0.00030 -0.00030 -0.00064 1.90957 A29 1.96528 0.00008 0.00572 0.00665 0.01177 1.97705 A30 1.91590 -0.00003 -0.00193 -0.00051 -0.00232 1.91359 A31 1.94498 -0.00006 -0.00170 -0.00312 -0.00460 1.94037 A32 1.87825 -0.00016 -0.00028 -0.00180 -0.00196 1.87629 A33 1.90117 0.00014 -0.00219 -0.00164 -0.00359 1.89758 A34 1.85375 0.00003 0.00009 0.00008 0.00008 1.85384 D1 -0.00166 0.00004 0.00029 0.00114 0.00143 -0.00023 D2 -3.14049 0.00003 0.00021 0.00090 0.00110 -3.13938 D3 3.13896 0.00000 -0.00013 0.00063 0.00051 3.13947 D4 0.00014 -0.00001 -0.00021 0.00039 0.00018 0.00031 D5 0.00600 -0.00002 -0.00109 -0.00154 -0.00263 0.00337 D6 -3.13940 -0.00003 -0.00069 -0.00140 -0.00209 -3.14149 D7 -3.13462 0.00002 -0.00067 -0.00104 -0.00171 -3.13633 D8 0.00316 0.00001 -0.00027 -0.00090 -0.00117 0.00199 D9 -0.00301 -0.00004 0.00090 -0.00001 0.00088 -0.00212 D10 3.11660 0.00001 -0.00001 0.00066 0.00064 3.11724 D11 3.13582 -0.00003 0.00099 0.00023 0.00121 3.13703 D12 -0.02776 0.00002 0.00007 0.00090 0.00096 -0.02680 D13 0.00331 0.00002 -0.00128 -0.00070 -0.00197 0.00134 D14 -3.10047 -0.00006 -0.00009 -0.00831 -0.00836 -3.10883 D15 -3.11534 -0.00003 -0.00027 -0.00133 -0.00160 -3.11694 D16 0.06406 -0.00011 0.00093 -0.00893 -0.00799 0.05607 D17 2.66849 0.00019 0.02933 0.01960 0.04902 2.71751 D18 -1.52260 0.00002 0.03140 0.02132 0.05266 -1.46993 D19 0.52609 0.00000 0.02926 0.01920 0.04854 0.57463 D20 -0.49582 0.00024 0.02835 0.02024 0.04869 -0.44713 D21 1.59628 0.00007 0.03042 0.02196 0.05233 1.64861 D22 -2.63821 0.00005 0.02827 0.01984 0.04821 -2.59001 D23 0.00102 0.00000 0.00049 0.00029 0.00078 0.00180 D24 -3.13755 -0.00001 0.00024 0.00042 0.00066 -3.13689 D25 3.10750 0.00007 -0.00068 0.00737 0.00666 3.11416 D26 -0.03108 0.00006 -0.00092 0.00750 0.00655 -0.02453 D27 -0.16620 0.00000 -0.03833 0.00489 -0.03342 -0.19962 D28 1.96192 0.00002 -0.03446 0.00270 -0.03185 1.93006 D29 -2.19173 0.00003 -0.03468 0.00345 -0.03119 -2.22292 D30 3.01220 -0.00008 -0.03713 -0.00252 -0.03962 2.97259 D31 -1.14287 -0.00005 -0.03327 -0.00471 -0.03805 -1.18091 D32 0.98667 -0.00005 -0.03349 -0.00396 -0.03738 0.94929 D33 -0.00570 0.00000 0.00070 0.00083 0.00153 -0.00417 D34 3.13970 0.00001 0.00030 0.00069 0.00099 3.14069 D35 3.13288 0.00001 0.00095 0.00071 0.00165 3.13453 D36 -0.00491 0.00002 0.00055 0.00057 0.00111 -0.00379 D37 0.87584 0.00036 -0.01117 0.02418 0.01306 0.88890 D38 -1.07133 -0.00002 -0.01256 0.02159 0.00936 -1.06197 D39 0.78341 0.00013 0.04058 -0.01277 0.02768 0.81110 D40 -1.36924 -0.00015 0.03837 -0.01524 0.02315 -1.34609 D41 2.90306 -0.00006 0.03751 -0.01382 0.02358 2.92664 D42 0.87648 -0.00008 -0.01980 -0.02434 -0.04427 0.83221 D43 -1.23726 0.00001 -0.02076 -0.02662 -0.04739 -1.28465 D44 3.04326 0.00000 -0.01960 -0.02493 -0.04466 2.99860 D45 -1.10504 -0.00012 -0.01842 -0.02671 -0.04514 -1.15018 D46 3.06441 -0.00003 -0.01938 -0.02900 -0.04826 3.01614 D47 1.06174 -0.00004 -0.01822 -0.02731 -0.04553 1.01621 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.125532 0.001800 NO RMS Displacement 0.029056 0.001200 NO Predicted change in Energy=-3.125553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810579 1.072130 0.130754 2 6 0 -1.547579 0.713328 0.597562 3 6 0 -0.464428 1.608923 0.507506 4 6 0 -0.667725 2.877160 -0.063841 5 6 0 -1.946010 3.228403 -0.532461 6 6 0 -3.012359 2.336245 -0.435327 7 1 0 -3.639178 0.369586 0.204525 8 1 0 -1.396475 -0.272205 1.034996 9 1 0 -2.105874 4.209173 -0.979915 10 1 0 -3.997354 2.619940 -0.800857 11 8 0 1.647526 3.600440 0.426957 12 16 0 2.266348 2.036840 0.295703 13 8 0 2.327764 1.640544 -1.111950 14 6 0 0.424611 3.897589 -0.248206 15 1 0 0.659419 4.026660 -1.327244 16 1 0 0.146307 4.880342 0.189267 17 6 0 0.851500 1.174497 1.054080 18 1 0 0.885844 1.372572 2.145181 19 1 0 0.994210 0.082733 0.933232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393491 0.000000 3 C 2.436085 1.408338 0.000000 4 C 2.808527 2.427708 1.405771 0.000000 5 C 2.415957 2.785911 2.428853 1.406054 0.000000 6 C 1.399697 2.417913 2.812452 2.434728 1.393729 7 H 1.088846 2.155788 3.421519 3.897368 3.403351 8 H 2.150484 1.088787 2.164625 3.414238 3.874683 9 H 3.401652 3.875701 3.415854 2.163728 1.089808 10 H 2.161493 3.404724 3.900709 3.419910 2.156450 11 O 5.133691 4.309665 2.903958 2.474753 3.737966 12 S 5.170403 4.048314 2.772204 3.073141 4.455293 13 O 5.316952 4.335948 3.227999 3.405981 4.595894 14 C 4.311993 3.839841 2.568946 1.506142 2.479608 15 H 4.784965 4.421978 3.236478 2.163065 2.838513 16 H 4.821729 4.516631 3.343120 2.177027 2.761808 17 C 3.778072 2.485290 1.489677 2.541034 3.815980 18 H 4.220393 2.958254 2.135667 3.091462 4.316627 19 H 4.012392 2.640268 2.153631 3.400736 4.548448 6 7 8 9 10 6 C 0.000000 7 H 2.161033 0.000000 8 H 3.402491 2.476145 0.000000 9 H 2.150849 4.300738 4.964460 0.000000 10 H 1.088260 2.490618 4.301097 2.476978 0.000000 11 O 4.904717 6.199768 4.963167 4.054362 5.859485 12 S 5.337490 6.137042 4.392552 5.046044 6.385641 13 O 5.427590 6.241221 4.705098 5.125664 6.408051 14 C 3.779626 5.400570 4.727594 2.652515 4.635902 15 H 4.139441 5.847943 5.318564 2.792989 4.893003 16 H 4.103622 5.888722 5.444646 2.624837 4.822829 17 C 4.300860 4.640669 2.673332 4.700261 5.389015 18 H 4.773224 5.024733 3.024364 5.173287 5.837866 19 H 4.796235 4.699104 2.419031 5.504376 5.861756 11 12 13 14 15 11 O 0.000000 12 S 1.686717 0.000000 13 O 2.583051 1.463663 0.000000 14 C 1.428167 2.673989 3.076085 0.000000 15 H 2.057970 3.029120 2.919466 1.111808 0.000000 16 H 1.987034 3.548438 4.116821 1.111143 1.814349 17 C 2.629095 1.822242 2.662376 3.048510 3.720543 18 H 2.914764 2.401586 3.572093 3.509523 4.376436 19 H 3.613502 2.417295 2.896189 4.034026 4.558114 16 17 18 19 16 H 0.000000 17 C 3.870205 0.000000 18 H 4.083744 1.109465 0.000000 19 H 4.928435 1.107664 1.773203 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 2.949227 -0.862782 0.135038 2 6 0 1.711185 -1.443255 -0.133514 3 6 0 0.554989 -0.649229 -0.260604 4 6 0 0.659336 0.744636 -0.110791 5 6 0 1.913323 1.319666 0.160954 6 6 0 3.052290 0.525446 0.281165 7 1 0 3.835133 -1.488229 0.232880 8 1 0 1.637123 -2.523880 -0.244061 9 1 0 1.996807 2.399507 0.282010 10 1 0 4.017514 0.982272 0.490837 11 8 0 -1.723969 1.102707 -0.672966 12 16 0 -2.196337 -0.388805 -0.042668 13 8 0 -2.183488 -0.339524 1.420110 14 6 0 -0.514616 1.685244 -0.185343 15 1 0 -0.730466 2.119354 0.815194 16 1 0 -0.337577 2.505697 -0.913459 17 6 0 -0.731150 -1.329925 -0.579407 18 1 0 -0.812918 -1.477981 -1.675904 19 1 0 -0.772074 -2.340135 -0.126946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1351281 0.7405929 0.6189859 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 343.2401217001 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002778 0.002329 0.000563 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) = -0.779990335620E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-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 -0.000077586 -0.000079315 0.000009798 2 6 -0.000007892 0.000009283 0.000035140 3 6 -0.000322865 0.000744944 -0.000183927 4 6 0.000601544 -0.000335387 0.000070465 5 6 0.000150905 0.000070795 -0.000053037 6 6 -0.000036868 0.000050624 -0.000019088 7 1 0.000011239 0.000006206 -0.000003924 8 1 0.000011240 -0.000021740 -0.000000359 9 1 -0.000012435 0.000015560 -0.000007111 10 1 -0.000011773 0.000010215 -0.000005443 11 8 -0.000782271 0.000254027 -0.000175775 12 16 0.000467578 0.000136102 -0.000121683 13 8 -0.000025517 -0.000059017 0.000006857 14 6 -0.000033293 -0.000382804 0.000323701 15 1 -0.000109132 -0.000044326 -0.000007575 16 1 0.000159863 -0.000046861 0.000019076 17 6 0.000010734 -0.000237564 -0.000003774 18 1 0.000056200 -0.000028902 0.000107318 19 1 -0.000049669 -0.000061839 0.000009342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782271 RMS 0.000211881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608756 RMS 0.000126639 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 12 11 13 14 15 DE= -3.27D-05 DEPred=-3.13D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 4.2426D-01 5.8452D-01 Trust test= 1.05D+00 RLast= 1.95D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00337 0.00810 0.01150 0.01232 Eigenvalues --- 0.01654 0.01778 0.02291 0.02689 0.02782 Eigenvalues --- 0.02986 0.03574 0.03800 0.04209 0.04541 Eigenvalues --- 0.05441 0.06638 0.07755 0.08626 0.09077 Eigenvalues --- 0.09461 0.10519 0.10923 0.11015 0.11118 Eigenvalues --- 0.12711 0.14928 0.15106 0.15457 0.15745 Eigenvalues --- 0.16255 0.18996 0.23164 0.24259 0.24988 Eigenvalues --- 0.25399 0.25469 0.26328 0.26502 0.27310 Eigenvalues --- 0.27882 0.28207 0.33378 0.38407 0.40457 Eigenvalues --- 0.49295 0.50048 0.52781 0.52886 0.54722 Eigenvalues --- 0.68645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.07128637D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88602 0.45872 -0.34474 Iteration 1 RMS(Cart)= 0.01748948 RMS(Int)= 0.00023340 Iteration 2 RMS(Cart)= 0.00023591 RMS(Int)= 0.00014211 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 0.00006 0.00011 -0.00029 -0.00014 2.63318 R2 2.64504 0.00005 -0.00021 0.00061 0.00047 2.64551 R3 2.05762 -0.00001 0.00010 -0.00006 0.00004 2.05766 R4 2.66137 0.00008 -0.00026 0.00074 0.00045 2.66183 R5 2.05751 0.00002 -0.00004 0.00008 0.00004 2.05755 R6 2.65652 -0.00056 0.00067 -0.00198 -0.00144 2.65509 R7 2.81508 0.00026 0.00016 0.00111 0.00129 2.81637 R8 2.65706 -0.00003 -0.00022 0.00056 0.00030 2.65736 R9 2.84620 -0.00061 0.00065 -0.00162 -0.00103 2.84516 R10 2.63377 0.00003 0.00004 -0.00038 -0.00030 2.63347 R11 2.05944 0.00002 0.00000 0.00005 0.00005 2.05949 R12 2.05651 0.00002 -0.00002 0.00001 -0.00001 2.05650 R13 3.18743 0.00016 -0.00017 0.00130 0.00117 3.18861 R14 2.69885 -0.00060 -0.00054 -0.00143 -0.00199 2.69685 R15 2.76592 0.00001 0.00031 0.00032 0.00064 2.76656 R16 3.44354 0.00028 -0.00043 0.00088 0.00050 3.44404 R17 2.10101 -0.00002 -0.00005 0.00031 0.00026 2.10127 R18 2.09976 -0.00007 0.00019 0.00001 0.00020 2.09996 R19 2.09659 0.00010 0.00001 0.00024 0.00025 2.09683 R20 2.09318 0.00005 0.00014 0.00042 0.00056 2.09374 A1 2.09288 -0.00008 0.00007 -0.00018 -0.00009 2.09278 A2 2.09543 0.00004 -0.00009 0.00024 0.00013 2.09556 A3 2.09488 0.00004 0.00002 -0.00006 -0.00004 2.09483 A4 2.10821 0.00001 0.00007 0.00025 0.00022 2.10843 A5 2.08684 0.00000 -0.00013 0.00004 -0.00004 2.08679 A6 2.08814 -0.00001 0.00006 -0.00029 -0.00018 2.08795 A7 2.08114 0.00003 -0.00016 -0.00033 -0.00043 2.08071 A8 2.06063 0.00002 -0.00053 -0.00167 -0.00184 2.05879 A9 2.14119 -0.00005 0.00067 0.00201 0.00227 2.14346 A10 2.08553 0.00010 -0.00002 0.00061 0.00068 2.08621 A11 2.16048 0.00017 -0.00055 0.00013 -0.00092 2.15955 A12 2.03678 -0.00028 0.00053 -0.00073 0.00020 2.03699 A13 2.10883 0.00001 0.00003 -0.00010 -0.00017 2.10866 A14 2.08865 0.00001 -0.00004 -0.00002 -0.00001 2.08864 A15 2.08571 -0.00001 0.00000 0.00012 0.00018 2.08588 A16 2.08979 -0.00006 0.00001 -0.00024 -0.00022 2.08957 A17 2.09643 0.00004 0.00007 -0.00001 0.00005 2.09648 A18 2.09697 0.00003 -0.00007 0.00026 0.00017 2.09714 A19 2.06036 0.00005 -0.00476 -0.00137 -0.00659 2.05377 A20 1.91902 0.00001 -0.00102 -0.00134 -0.00229 1.91673 A21 1.69254 -0.00018 0.00056 0.00132 0.00147 1.69402 A22 1.88042 -0.00005 0.00029 -0.00150 -0.00126 1.87916 A23 2.00665 0.00013 -0.00132 -0.00195 -0.00388 2.00277 A24 1.92903 -0.00012 -0.00011 -0.00095 -0.00094 1.92809 A25 1.94914 0.00007 -0.00001 0.00208 0.00223 1.95136 A26 1.87772 0.00004 0.00217 0.00191 0.00427 1.88198 A27 1.78479 -0.00015 -0.00055 -0.00057 -0.00094 1.78385 A28 1.90957 0.00002 -0.00008 -0.00044 -0.00056 1.90901 A29 1.97705 -0.00012 0.00162 0.00315 0.00437 1.98142 A30 1.91359 0.00002 -0.00073 0.00020 -0.00045 1.91313 A31 1.94037 0.00004 -0.00035 -0.00189 -0.00211 1.93826 A32 1.87629 0.00001 0.00008 -0.00103 -0.00086 1.87543 A33 1.89758 0.00008 -0.00073 -0.00027 -0.00084 1.89674 A34 1.85384 -0.00004 0.00004 -0.00035 -0.00036 1.85348 D1 -0.00023 0.00000 -0.00001 0.00005 0.00004 -0.00019 D2 -3.13938 0.00001 -0.00002 0.00031 0.00029 -3.13909 D3 3.13947 -0.00001 -0.00012 -0.00007 -0.00019 3.13928 D4 0.00031 0.00001 -0.00013 0.00020 0.00006 0.00038 D5 0.00337 0.00000 -0.00027 -0.00055 -0.00081 0.00255 D6 -3.14149 0.00000 -0.00012 -0.00038 -0.00050 3.14120 D7 -3.13633 0.00000 -0.00015 -0.00044 -0.00059 -3.13692 D8 0.00199 0.00001 -0.00001 -0.00026 -0.00027 0.00172 D9 -0.00212 0.00001 0.00037 0.00077 0.00113 -0.00100 D10 3.11724 0.00002 -0.00008 0.00125 0.00116 3.11840 D11 3.13703 -0.00001 0.00037 0.00051 0.00088 3.13790 D12 -0.02680 0.00000 -0.00008 0.00098 0.00091 -0.02589 D13 0.00134 -0.00001 -0.00044 -0.00108 -0.00151 -0.00017 D14 -3.10883 -0.00004 0.00091 -0.00109 -0.00017 -3.10900 D15 -3.11694 -0.00002 0.00004 -0.00153 -0.00149 -3.11843 D16 0.05607 -0.00005 0.00139 -0.00154 -0.00014 0.05593 D17 2.71751 0.00002 0.00959 0.01652 0.02617 2.74368 D18 -1.46993 -0.00003 0.01025 0.01743 0.02764 -1.44229 D19 0.57463 -0.00003 0.00961 0.01600 0.02566 0.60030 D20 -0.44713 0.00003 0.00912 0.01698 0.02617 -0.42096 D21 1.64861 -0.00002 0.00978 0.01789 0.02764 1.67625 D22 -2.59001 -0.00002 0.00914 0.01646 0.02566 -2.56435 D23 0.00180 0.00000 0.00016 0.00059 0.00075 0.00255 D24 -3.13689 -0.00001 0.00005 0.00032 0.00038 -3.13652 D25 3.11416 0.00004 -0.00111 0.00061 -0.00052 3.11364 D26 -0.02453 0.00003 -0.00122 0.00035 -0.00089 -0.02543 D27 -0.19962 0.00002 -0.01602 -0.01589 -0.03190 -0.23152 D28 1.93006 0.00008 -0.01420 -0.01554 -0.02983 1.90023 D29 -2.22292 0.00007 -0.01439 -0.01533 -0.02967 -2.25259 D30 2.97259 -0.00002 -0.01470 -0.01593 -0.03060 2.94199 D31 -1.18091 0.00004 -0.01288 -0.01558 -0.02853 -1.20945 D32 0.94929 0.00004 -0.01307 -0.01536 -0.02837 0.92092 D33 -0.00417 0.00000 0.00019 0.00023 0.00042 -0.00375 D34 3.14069 0.00000 0.00004 0.00006 0.00010 3.14079 D35 3.13453 0.00001 0.00031 0.00050 0.00079 3.13532 D36 -0.00379 0.00001 0.00016 0.00032 0.00047 -0.00332 D37 0.88890 -0.00010 -0.00727 -0.00212 -0.00932 0.87957 D38 -1.06197 0.00003 -0.00757 -0.00068 -0.00796 -1.06993 D39 0.81110 0.00006 0.01784 0.01565 0.03338 0.84448 D40 -1.34609 0.00009 0.01722 0.01677 0.03401 -1.31207 D41 2.92664 0.00012 0.01672 0.01677 0.03340 2.96004 D42 0.83221 -0.00013 -0.00520 -0.01540 -0.02068 0.81153 D43 -1.28465 -0.00010 -0.00534 -0.01692 -0.02227 -1.30692 D44 2.99860 -0.00010 -0.00505 -0.01585 -0.02098 2.97762 D45 -1.15018 -0.00006 -0.00439 -0.01407 -0.01845 -1.16863 D46 3.01614 -0.00002 -0.00453 -0.01558 -0.02003 2.99611 D47 1.01621 -0.00002 -0.00424 -0.01451 -0.01875 0.99746 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.066836 0.001800 NO RMS Displacement 0.017482 0.001200 NO Predicted change in Energy=-7.604778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814329 1.075557 0.138234 2 6 0 -1.550148 0.714985 0.600234 3 6 0 -0.465217 1.608184 0.504234 4 6 0 -0.668865 2.875663 -0.066800 5 6 0 -1.948219 3.229188 -0.531241 6 6 0 -3.015872 2.339392 -0.429169 7 1 0 -3.644083 0.374827 0.216452 8 1 0 -1.399154 -0.270256 1.038416 9 1 0 -2.107657 4.209964 -0.978904 10 1 0 -4.001673 2.624443 -0.791435 11 8 0 1.633341 3.609052 0.447587 12 16 0 2.269600 2.051768 0.316624 13 8 0 2.355155 1.667449 -1.093439 14 6 0 0.424947 3.892687 -0.256677 15 1 0 0.675806 3.997303 -1.334890 16 1 0 0.141215 4.885560 0.153899 17 6 0 0.851878 1.168511 1.045636 18 1 0 0.880342 1.340541 2.141447 19 1 0 0.998902 0.080081 0.899756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393417 0.000000 3 C 2.436386 1.408579 0.000000 4 C 2.808102 2.426957 1.405011 0.000000 5 C 2.415878 2.785661 2.428818 1.406212 0.000000 6 C 1.399944 2.417998 2.812783 2.434613 1.393571 7 H 1.088868 2.155821 3.421868 3.896965 3.403289 8 H 2.150410 1.088808 2.164746 3.413448 3.874455 9 H 3.401748 3.875482 3.415635 2.163888 1.089837 10 H 2.161739 3.404812 3.901033 3.419914 2.156406 11 O 5.127968 4.305057 2.900108 2.470345 3.732288 12 S 5.179879 4.056834 2.776903 3.075776 4.460403 13 O 5.347049 4.362007 3.242001 3.414451 4.612388 14 C 4.311042 3.838370 2.567164 1.505595 2.479422 15 H 4.784113 4.412843 3.223694 2.162006 2.849800 16 H 4.821992 4.522568 3.351371 2.178216 2.752948 17 C 3.777975 2.484713 1.490358 2.542547 3.817522 18 H 4.211137 2.945155 2.136031 3.103707 4.325622 19 H 4.013928 2.643950 2.152946 3.395726 4.544243 6 7 8 9 10 6 C 0.000000 7 H 2.161248 0.000000 8 H 3.402623 2.476179 0.000000 9 H 2.150837 4.300902 4.964264 0.000000 10 H 1.088252 2.490880 4.301249 2.477159 0.000000 11 O 4.898563 6.193936 4.959247 4.048584 5.853034 12 S 5.345574 6.147668 4.401425 5.049414 6.394108 13 O 5.453504 6.275154 4.732266 5.137528 6.435550 14 C 3.779116 5.399648 4.725961 2.652614 4.635663 15 H 4.146986 5.847260 5.305667 2.814181 4.904987 16 H 4.097577 5.888898 5.453214 2.607124 4.813504 17 C 4.301803 4.640167 2.671563 4.701919 5.389946 18 H 4.773495 5.010852 3.001240 5.186358 5.838173 19 H 4.794678 4.702243 2.427475 5.498727 5.860004 11 12 13 14 15 11 O 0.000000 12 S 1.687338 0.000000 13 O 2.581783 1.464001 0.000000 14 C 1.427113 2.668408 3.062281 0.000000 15 H 2.060301 3.008785 2.882141 1.111944 0.000000 16 H 1.985489 3.547800 4.100442 1.111249 1.814189 17 C 2.631461 1.822509 2.661659 3.049496 3.701348 18 H 2.929558 2.401222 3.570215 3.531548 4.380085 19 H 3.613945 2.417078 2.886518 4.025261 4.521356 16 17 18 19 16 H 0.000000 17 C 3.888019 0.000000 18 H 4.130838 1.109597 0.000000 19 H 4.938072 1.107960 1.773305 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 2.955306 -0.860104 0.131498 2 6 0 1.716591 -1.443455 -0.127147 3 6 0 0.557740 -0.651967 -0.248410 4 6 0 0.661011 0.741801 -0.104185 5 6 0 1.915543 1.320413 0.158091 6 6 0 3.056710 0.528923 0.273504 7 1 0 3.843067 -1.483610 0.225062 8 1 0 1.643754 -2.524532 -0.234250 9 1 0 1.997468 2.400849 0.275099 10 1 0 4.022355 0.988112 0.475911 11 8 0 -1.712512 1.097999 -0.689091 12 16 0 -2.199623 -0.387176 -0.053413 13 8 0 -2.208917 -0.322116 1.409112 14 6 0 -0.515296 1.678982 -0.173549 15 1 0 -0.743432 2.091925 0.833352 16 1 0 -0.335538 2.515223 -0.882958 17 6 0 -0.728702 -1.338974 -0.555421 18 1 0 -0.804411 -1.516978 -1.648028 19 1 0 -0.771285 -2.336947 -0.076033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1453397 0.7384005 0.6170609 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 343.2019874210 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002271 0.001029 0.000119 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) = -0.780053323364E-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 -0.000023662 -0.000017558 -0.000026283 2 6 -0.000082614 -0.000044533 0.000029335 3 6 -0.000001424 0.000219376 0.000110765 4 6 0.000223277 -0.000055953 -0.000124048 5 6 0.000064427 0.000041436 -0.000016671 6 6 -0.000033267 -0.000045477 0.000025796 7 1 0.000027651 0.000025407 -0.000002337 8 1 0.000001452 -0.000011723 0.000000458 9 1 -0.000003343 -0.000004265 0.000001594 10 1 -0.000010515 -0.000002762 0.000002707 11 8 -0.000118640 0.000049728 -0.000131210 12 16 0.000410411 -0.000147822 0.000059449 13 8 -0.000023557 0.000011817 0.000043372 14 6 -0.000340252 0.000222977 0.000099430 15 1 -0.000004675 0.000010015 -0.000002927 16 1 0.000038082 -0.000075362 -0.000029925 17 6 -0.000108883 -0.000161368 -0.000049101 18 1 0.000020613 -0.000014437 0.000029180 19 1 -0.000035080 0.000000502 -0.000019585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410411 RMS 0.000103347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265282 RMS 0.000055898 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 DE= -6.30D-06 DEPred=-7.60D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.1352D-01 3.7596D-01 Trust test= 8.28D-01 RLast= 1.25D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00306 0.00829 0.01149 0.01231 Eigenvalues --- 0.01655 0.01760 0.02294 0.02690 0.02786 Eigenvalues --- 0.02986 0.03574 0.03764 0.04194 0.04596 Eigenvalues --- 0.05508 0.06635 0.07738 0.08616 0.09076 Eigenvalues --- 0.09577 0.10504 0.10923 0.11012 0.11122 Eigenvalues --- 0.12916 0.14907 0.15099 0.15412 0.15738 Eigenvalues --- 0.16262 0.18982 0.22997 0.24201 0.25298 Eigenvalues --- 0.25404 0.26046 0.26374 0.26502 0.27440 Eigenvalues --- 0.27885 0.28267 0.35204 0.38025 0.40353 Eigenvalues --- 0.49158 0.49882 0.52678 0.52979 0.54413 Eigenvalues --- 0.68773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-7.84392407D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29837 0.00702 -0.63346 0.32807 Iteration 1 RMS(Cart)= 0.00569816 RMS(Int)= 0.00008195 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00007954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 -0.00001 -0.00016 -0.00008 -0.00026 2.63292 R2 2.64551 -0.00003 0.00021 -0.00012 0.00005 2.64556 R3 2.05766 -0.00004 0.00006 -0.00013 -0.00007 2.05759 R4 2.66183 0.00010 0.00022 0.00024 0.00048 2.66231 R5 2.05755 0.00001 0.00003 0.00000 0.00003 2.05758 R6 2.65509 -0.00001 -0.00080 0.00042 -0.00033 2.65476 R7 2.81637 0.00005 0.00025 -0.00027 -0.00006 2.81631 R8 2.65736 0.00000 0.00024 0.00004 0.00030 2.65766 R9 2.84516 -0.00015 -0.00071 0.00006 -0.00058 2.84458 R10 2.63347 0.00006 -0.00025 0.00011 -0.00015 2.63331 R11 2.05949 0.00000 0.00003 -0.00002 0.00001 2.05950 R12 2.05650 0.00001 -0.00001 0.00002 0.00001 2.05651 R13 3.18861 0.00027 -0.00081 0.00017 -0.00064 3.18796 R14 2.69685 0.00011 0.00029 -0.00006 0.00027 2.69713 R15 2.76656 -0.00005 0.00023 -0.00024 -0.00002 2.76654 R16 3.44404 0.00017 -0.00009 0.00116 0.00100 3.44504 R17 2.10127 0.00000 0.00024 -0.00017 0.00007 2.10134 R18 2.09996 -0.00009 0.00010 -0.00034 -0.00024 2.09971 R19 2.09683 0.00003 -0.00003 -0.00006 -0.00009 2.09674 R20 2.09374 0.00000 0.00025 -0.00001 0.00024 2.09398 A1 2.09278 0.00000 -0.00010 0.00003 -0.00008 2.09270 A2 2.09556 0.00000 0.00011 0.00000 0.00011 2.09568 A3 2.09483 0.00000 -0.00001 -0.00002 -0.00003 2.09480 A4 2.10843 0.00000 0.00016 0.00001 0.00021 2.10864 A5 2.08679 0.00000 0.00002 -0.00001 -0.00001 2.08678 A6 2.08795 0.00000 -0.00018 0.00000 -0.00020 2.08776 A7 2.08071 -0.00001 -0.00017 0.00002 -0.00016 2.08055 A8 2.05879 -0.00005 -0.00077 -0.00048 -0.00141 2.05738 A9 2.14346 0.00006 0.00094 0.00049 0.00161 2.14507 A10 2.08621 -0.00001 0.00021 -0.00024 -0.00009 2.08612 A11 2.15955 0.00008 0.00000 0.00037 0.00065 2.16020 A12 2.03699 -0.00007 -0.00015 -0.00010 -0.00047 2.03651 A13 2.10866 0.00001 0.00000 0.00014 0.00020 2.10886 A14 2.08864 0.00000 -0.00002 -0.00007 -0.00011 2.08853 A15 2.08588 -0.00001 0.00002 -0.00008 -0.00009 2.08580 A16 2.08957 0.00000 -0.00011 0.00004 -0.00008 2.08949 A17 2.09648 -0.00001 0.00002 -0.00007 -0.00004 2.09643 A18 2.09714 0.00001 0.00009 0.00003 0.00012 2.09726 A19 2.05377 0.00018 0.00233 0.00039 0.00303 2.05680 A20 1.91673 -0.00005 -0.00033 0.00050 0.00015 1.91688 A21 1.69402 -0.00013 0.00203 0.00052 0.00271 1.69673 A22 1.87916 -0.00002 -0.00068 -0.00049 -0.00114 1.87802 A23 2.00277 -0.00011 -0.00035 -0.00012 -0.00006 2.00271 A24 1.92809 0.00002 0.00080 -0.00012 0.00060 1.92869 A25 1.95136 0.00005 0.00010 0.00025 0.00025 1.95162 A26 1.88198 0.00001 -0.00089 0.00061 -0.00041 1.88157 A27 1.78385 0.00005 0.00046 -0.00066 -0.00031 1.78353 A28 1.90901 -0.00001 -0.00021 0.00002 -0.00016 1.90885 A29 1.98142 0.00002 0.00208 -0.00016 0.00206 1.98347 A30 1.91313 -0.00003 0.00011 0.00036 0.00044 1.91357 A31 1.93826 0.00001 -0.00120 -0.00011 -0.00136 1.93691 A32 1.87543 -0.00001 -0.00072 0.00033 -0.00043 1.87500 A33 1.89674 0.00001 -0.00027 -0.00059 -0.00089 1.89585 A34 1.85348 0.00000 -0.00013 0.00019 0.00008 1.85356 D1 -0.00019 -0.00001 0.00031 -0.00016 0.00015 -0.00005 D2 -3.13909 0.00000 0.00032 0.00016 0.00048 -3.13862 D3 3.13928 0.00000 0.00016 -0.00012 0.00004 3.13932 D4 0.00038 0.00000 0.00018 0.00019 0.00037 0.00075 D5 0.00255 0.00001 -0.00051 -0.00023 -0.00073 0.00182 D6 3.14120 0.00001 -0.00045 -0.00007 -0.00051 3.14068 D7 -3.13692 0.00000 -0.00037 -0.00026 -0.00063 -3.13755 D8 0.00172 0.00000 -0.00030 -0.00010 -0.00041 0.00131 D9 -0.00100 0.00000 0.00016 0.00071 0.00087 -0.00012 D10 3.11840 0.00001 0.00055 0.00260 0.00314 3.12154 D11 3.13790 0.00000 0.00015 0.00039 0.00054 3.13844 D12 -0.02589 0.00000 0.00053 0.00229 0.00281 -0.02307 D13 -0.00017 0.00001 -0.00042 -0.00087 -0.00129 -0.00146 D14 -3.10900 -0.00003 -0.00256 -0.00194 -0.00449 -3.11348 D15 -3.11843 0.00001 -0.00080 -0.00285 -0.00364 -3.12207 D16 0.05593 -0.00003 -0.00294 -0.00391 -0.00684 0.04909 D17 2.74368 0.00002 0.00833 0.00145 0.00978 2.75346 D18 -1.44229 -0.00001 0.00886 0.00203 0.01092 -1.43137 D19 0.60030 -0.00002 0.00807 0.00242 0.01048 0.61078 D20 -0.42096 0.00002 0.00871 0.00341 0.01212 -0.40885 D21 1.67625 -0.00001 0.00925 0.00399 0.01325 1.68951 D22 -2.56435 -0.00002 0.00845 0.00438 0.01282 -2.55153 D23 0.00255 -0.00001 0.00022 0.00050 0.00072 0.00327 D24 -3.13652 -0.00001 0.00020 0.00026 0.00045 -3.13606 D25 3.11364 0.00002 0.00221 0.00150 0.00371 3.11735 D26 -0.02543 0.00002 0.00219 0.00126 0.00345 -0.02198 D27 -0.23152 0.00007 -0.00085 0.00276 0.00191 -0.22961 D28 1.90023 0.00002 -0.00166 0.00339 0.00179 1.90202 D29 -2.25259 0.00005 -0.00130 0.00351 0.00217 -2.25041 D30 2.94199 0.00004 -0.00294 0.00173 -0.00121 2.94077 D31 -1.20945 -0.00001 -0.00375 0.00236 -0.00133 -1.21078 D32 0.92092 0.00002 -0.00339 0.00248 -0.00094 0.91997 D33 -0.00375 0.00000 0.00025 0.00005 0.00030 -0.00345 D34 3.14079 0.00000 0.00018 -0.00011 0.00008 3.14088 D35 3.13532 0.00000 0.00027 0.00029 0.00056 3.13588 D36 -0.00332 0.00000 0.00021 0.00013 0.00034 -0.00298 D37 0.87957 -0.00003 0.00671 0.00040 0.00706 0.88664 D38 -1.06993 0.00006 0.00667 0.00057 0.00709 -1.06284 D39 0.84448 -0.00003 -0.00157 -0.00121 -0.00271 0.84177 D40 -1.31207 0.00001 -0.00168 -0.00144 -0.00313 -1.31521 D41 2.96004 0.00000 -0.00131 -0.00140 -0.00265 2.95739 D42 0.81153 -0.00014 -0.00994 -0.00178 -0.01168 0.79985 D43 -1.30692 -0.00010 -0.01089 -0.00236 -0.01324 -1.32015 D44 2.97762 -0.00010 -0.01025 -0.00246 -0.01267 2.96495 D45 -1.16863 -0.00003 -0.01022 -0.00240 -0.01262 -1.18125 D46 2.99611 0.00001 -0.01117 -0.00298 -0.01418 2.98193 D47 0.99746 0.00001 -0.01052 -0.00309 -0.01361 0.98385 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.027032 0.001800 NO RMS Displacement 0.005699 0.001200 NO Predicted change in Energy=-2.077767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815688 1.077083 0.141884 2 6 0 -1.551404 0.716849 0.603450 3 6 0 -0.465542 1.608936 0.503987 4 6 0 -0.669003 2.875284 -0.069197 5 6 0 -1.948637 3.228303 -0.533731 6 6 0 -3.016756 2.339520 -0.428859 7 1 0 -3.645933 0.377304 0.222860 8 1 0 -1.400612 -0.267454 1.043844 9 1 0 -2.107837 4.208158 -0.983497 10 1 0 -4.002616 2.624190 -0.791282 11 8 0 1.631628 3.611457 0.447341 12 16 0 2.271582 2.055481 0.323416 13 8 0 2.368884 1.669275 -1.085361 14 6 0 0.423413 3.893525 -0.258151 15 1 0 0.675665 3.998735 -1.336018 16 1 0 0.138385 4.885983 0.152184 17 6 0 0.851781 1.166036 1.042109 18 1 0 0.879577 1.327221 2.139534 19 1 0 0.999079 0.079013 0.885451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393279 0.000000 3 C 2.436631 1.408832 0.000000 4 C 2.808262 2.426917 1.404839 0.000000 5 C 2.415777 2.785386 2.428740 1.406371 0.000000 6 C 1.399972 2.417846 2.812943 2.434820 1.393490 7 H 1.088832 2.155735 3.422110 3.897090 3.403151 8 H 2.150291 1.088824 2.164866 3.413344 3.874196 9 H 3.401642 3.875211 3.415508 2.163965 1.089840 10 H 2.161744 3.404655 3.901200 3.420151 2.156413 11 O 5.127863 4.305208 2.900245 2.470155 3.731971 12 S 5.183680 4.060243 2.779183 3.077866 4.463234 13 O 5.360654 4.373540 3.250175 3.422835 4.623402 14 C 4.310934 3.838428 2.567186 1.505288 2.478928 15 H 4.786417 4.414991 3.224765 2.162200 2.850296 16 H 4.820205 4.521140 3.350751 2.178026 2.752098 17 C 3.777386 2.483845 1.490327 2.543484 3.818188 18 H 4.208106 2.939689 2.136287 3.110159 4.331195 19 H 4.012665 2.644110 2.152044 3.393078 4.541049 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 3.402512 2.476125 0.000000 9 H 2.150713 4.300753 4.964009 0.000000 10 H 1.088259 2.490824 4.301131 2.477113 0.000000 11 O 4.898268 6.193770 4.959461 4.048080 5.852657 12 S 5.349123 6.151697 4.404550 5.051866 6.397777 13 O 5.466749 6.289567 4.742736 5.147556 6.449369 14 C 3.778735 5.399515 4.726099 2.651857 4.635211 15 H 4.148482 5.849878 5.308017 2.813540 4.906366 16 H 4.095975 5.886786 5.451742 2.606671 4.811832 17 C 4.301906 4.639256 2.669863 4.702863 5.390057 18 H 4.775228 5.005619 2.990449 5.194012 5.840174 19 H 4.792101 4.701504 2.429742 5.495064 5.857159 11 12 13 14 15 11 O 0.000000 12 S 1.686997 0.000000 13 O 2.581626 1.463993 0.000000 14 C 1.427258 2.670647 3.068619 0.000000 15 H 2.060150 3.012791 2.890710 1.111979 0.000000 16 H 1.985273 3.548463 4.105344 1.111120 1.814007 17 C 2.634767 1.823039 2.661011 3.051782 3.702795 18 H 2.940550 2.401318 3.568611 3.541595 4.388397 19 H 3.615276 2.416935 2.879132 4.023645 4.517050 16 17 18 19 16 H 0.000000 17 C 3.890875 0.000000 18 H 4.142911 1.109548 0.000000 19 H 4.938161 1.108087 1.773423 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 2.957333 -0.860649 0.129535 2 6 0 1.718280 -1.443589 -0.127673 3 6 0 0.558861 -0.652028 -0.245941 4 6 0 0.662492 0.741482 -0.101158 5 6 0 1.917570 1.319702 0.160223 6 6 0 3.058869 0.528212 0.273332 7 1 0 3.845292 -1.484165 0.220708 8 1 0 1.645200 -2.524568 -0.235748 9 1 0 1.999700 2.400031 0.278096 10 1 0 4.024783 0.987123 0.475121 11 8 0 -1.709866 1.099589 -0.688815 12 16 0 -2.201153 -0.385874 -0.057942 13 8 0 -2.221557 -0.322009 1.404514 14 6 0 -0.512356 1.679833 -0.172724 15 1 0 -0.741546 2.094487 0.833273 16 1 0 -0.331270 2.514890 -0.882989 17 6 0 -0.727674 -1.341178 -0.547559 18 1 0 -0.802141 -1.531309 -1.638155 19 1 0 -0.770444 -2.333859 -0.057037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1473160 0.7372204 0.6158625 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 343.1249550639 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000446 0.000217 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) = -0.780080449044E-01 A.U. after 14 cycles NFock= 13 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 -0.000022798 -0.000032388 -0.000005998 2 6 -0.000024135 -0.000021662 0.000004963 3 6 -0.000004665 0.000084216 -0.000029503 4 6 0.000063530 -0.000034705 0.000056251 5 6 0.000039560 0.000032531 -0.000010440 6 6 -0.000020990 0.000004257 -0.000005294 7 1 0.000010986 0.000009434 0.000000295 8 1 -0.000001731 -0.000007317 0.000005310 9 1 0.000001615 0.000001568 -0.000000544 10 1 -0.000006005 0.000001123 0.000000676 11 8 -0.000158611 -0.000001964 0.000005603 12 16 0.000099756 -0.000070211 -0.000044956 13 8 -0.000031405 0.000002770 0.000050820 14 6 0.000024302 0.000030100 -0.000039112 15 1 -0.000016486 -0.000009677 0.000017847 16 1 0.000001911 -0.000020725 0.000001640 17 6 0.000039833 0.000040083 -0.000017756 18 1 0.000002408 -0.000005991 0.000015859 19 1 0.000002925 -0.000001441 -0.000005662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158611 RMS 0.000036584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070544 RMS 0.000020896 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 15 16 17 DE= -2.71D-06 DEPred=-2.08D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 7.1352D-01 1.3853D-01 Trust test= 1.31D+00 RLast= 4.62D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00313 0.00822 0.01151 0.01231 Eigenvalues --- 0.01659 0.01755 0.02295 0.02690 0.02782 Eigenvalues --- 0.02986 0.03580 0.03805 0.04238 0.04587 Eigenvalues --- 0.05492 0.06642 0.07671 0.08602 0.09068 Eigenvalues --- 0.09593 0.10316 0.10924 0.11010 0.11118 Eigenvalues --- 0.13180 0.14970 0.15102 0.15443 0.15736 Eigenvalues --- 0.16262 0.19135 0.20749 0.24244 0.25245 Eigenvalues --- 0.25399 0.25698 0.26345 0.26504 0.27331 Eigenvalues --- 0.27868 0.28195 0.34265 0.37746 0.40366 Eigenvalues --- 0.49342 0.49921 0.52571 0.52967 0.53939 Eigenvalues --- 0.68815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.01167513D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93013 0.26105 -0.16207 -0.08381 0.05471 Iteration 1 RMS(Cart)= 0.00315784 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 0.00002 -0.00003 0.00001 -0.00002 2.63290 R2 2.64556 0.00002 0.00011 -0.00002 0.00009 2.64566 R3 2.05759 -0.00001 0.00000 -0.00006 -0.00006 2.05754 R4 2.66231 0.00005 0.00009 0.00009 0.00018 2.66249 R5 2.05758 0.00001 0.00001 0.00001 0.00002 2.05760 R6 2.65476 -0.00006 -0.00034 0.00017 -0.00016 2.65460 R7 2.81631 0.00003 0.00023 0.00002 0.00024 2.81655 R8 2.65766 -0.00001 0.00007 -0.00004 0.00003 2.65769 R9 2.84458 -0.00007 -0.00025 0.00014 -0.00010 2.84448 R10 2.63331 0.00003 -0.00006 0.00007 0.00001 2.63332 R11 2.05950 0.00000 0.00001 -0.00002 -0.00001 2.05949 R12 2.05651 0.00001 0.00000 0.00001 0.00001 2.05652 R13 3.18796 0.00006 0.00022 0.00024 0.00047 3.18843 R14 2.69713 -0.00006 -0.00029 0.00012 -0.00017 2.69695 R15 2.76654 -0.00005 0.00009 -0.00009 0.00001 2.76655 R16 3.44504 -0.00003 0.00006 -0.00026 -0.00021 3.44483 R17 2.10134 -0.00002 0.00006 -0.00014 -0.00008 2.10125 R18 2.09971 -0.00002 0.00004 -0.00013 -0.00009 2.09962 R19 2.09674 0.00001 0.00005 0.00001 0.00006 2.09680 R20 2.09398 0.00000 0.00008 0.00004 0.00012 2.09410 A1 2.09270 -0.00001 -0.00002 0.00003 0.00001 2.09271 A2 2.09568 0.00000 0.00003 -0.00002 0.00001 2.09569 A3 2.09480 0.00000 -0.00001 -0.00001 -0.00002 2.09479 A4 2.10864 0.00000 0.00003 0.00001 0.00004 2.10869 A5 2.08678 0.00000 0.00001 -0.00003 -0.00002 2.08676 A6 2.08776 0.00000 -0.00003 0.00002 -0.00002 2.08774 A7 2.08055 0.00000 -0.00006 -0.00007 -0.00013 2.08043 A8 2.05738 0.00001 -0.00021 -0.00010 -0.00033 2.05705 A9 2.14507 -0.00001 0.00026 0.00018 0.00046 2.14553 A10 2.08612 0.00002 0.00014 0.00003 0.00016 2.08627 A11 2.16020 0.00003 -0.00015 -0.00009 -0.00020 2.16000 A12 2.03651 -0.00005 0.00000 0.00006 0.00004 2.03655 A13 2.10886 0.00000 -0.00005 0.00000 -0.00004 2.10882 A14 2.08853 0.00000 0.00001 -0.00001 -0.00001 2.08852 A15 2.08580 0.00000 0.00004 0.00001 0.00005 2.08584 A16 2.08949 -0.00001 -0.00004 0.00000 -0.00004 2.08945 A17 2.09643 0.00000 0.00001 -0.00002 -0.00001 2.09642 A18 2.09726 0.00001 0.00003 0.00002 0.00005 2.09731 A19 2.05680 0.00005 -0.00073 0.00003 -0.00066 2.05614 A20 1.91688 0.00000 -0.00032 -0.00020 -0.00052 1.91636 A21 1.69673 -0.00005 0.00012 -0.00030 -0.00017 1.69656 A22 1.87802 -0.00002 -0.00021 -0.00011 -0.00032 1.87770 A23 2.00271 -0.00003 -0.00055 -0.00074 -0.00124 2.00147 A24 1.92869 0.00000 -0.00015 0.00021 0.00005 1.92874 A25 1.95162 -0.00001 0.00038 -0.00005 0.00031 1.95193 A26 1.88157 0.00002 0.00049 0.00023 0.00071 1.88229 A27 1.78353 0.00001 -0.00006 0.00019 0.00012 1.78365 A28 1.90885 0.00001 -0.00009 0.00019 0.00011 1.90895 A29 1.98347 0.00001 0.00056 0.00041 0.00098 1.98446 A30 1.91357 -0.00001 -0.00003 -0.00016 -0.00019 1.91339 A31 1.93691 0.00000 -0.00030 -0.00017 -0.00048 1.93643 A32 1.87500 0.00001 -0.00017 0.00012 -0.00005 1.87495 A33 1.89585 -0.00002 -0.00002 -0.00025 -0.00027 1.89558 A34 1.85356 0.00000 -0.00008 0.00003 -0.00005 1.85351 D1 -0.00005 0.00000 0.00001 -0.00019 -0.00018 -0.00022 D2 -3.13862 0.00000 0.00004 -0.00020 -0.00016 -3.13878 D3 3.13932 0.00000 -0.00001 -0.00006 -0.00007 3.13925 D4 0.00075 0.00000 0.00001 -0.00007 -0.00006 0.00069 D5 0.00182 0.00000 -0.00009 0.00010 0.00001 0.00183 D6 3.14068 0.00000 -0.00006 0.00014 0.00008 3.14077 D7 -3.13755 0.00000 -0.00006 -0.00003 -0.00009 -3.13764 D8 0.00131 0.00000 -0.00003 0.00001 -0.00002 0.00129 D9 -0.00012 0.00000 0.00011 0.00014 0.00024 0.00012 D10 3.12154 0.00000 0.00002 0.00037 0.00039 3.12193 D11 3.13844 0.00000 0.00008 0.00015 0.00023 3.13868 D12 -0.02307 0.00000 0.00000 0.00038 0.00038 -0.02270 D13 -0.00146 0.00000 -0.00015 0.00000 -0.00015 -0.00161 D14 -3.11348 0.00000 0.00005 0.00010 0.00015 -3.11334 D15 -3.12207 0.00000 -0.00005 -0.00024 -0.00029 -3.12237 D16 0.04909 0.00000 0.00014 -0.00014 0.00000 0.04909 D17 2.75346 -0.00001 0.00334 0.00121 0.00455 2.75801 D18 -1.43137 0.00000 0.00348 0.00153 0.00501 -1.42637 D19 0.61078 0.00000 0.00318 0.00136 0.00454 0.61532 D20 -0.40885 -0.00001 0.00324 0.00145 0.00469 -0.40415 D21 1.68951 0.00000 0.00338 0.00176 0.00515 1.69465 D22 -2.55153 -0.00001 0.00309 0.00160 0.00469 -2.54684 D23 0.00327 0.00000 0.00008 -0.00008 -0.00001 0.00326 D24 -3.13606 0.00000 0.00004 -0.00005 -0.00001 -3.13608 D25 3.11735 0.00000 -0.00011 -0.00018 -0.00029 3.11706 D26 -0.02198 0.00000 -0.00015 -0.00015 -0.00029 -0.02227 D27 -0.22961 0.00000 -0.00406 -0.00169 -0.00575 -0.23537 D28 1.90202 0.00001 -0.00393 -0.00176 -0.00568 1.89634 D29 -2.25041 0.00001 -0.00388 -0.00141 -0.00530 -2.25571 D30 2.94077 0.00000 -0.00387 -0.00160 -0.00546 2.93531 D31 -1.21078 0.00001 -0.00374 -0.00166 -0.00539 -1.21617 D32 0.91997 0.00001 -0.00370 -0.00131 -0.00501 0.91497 D33 -0.00345 0.00000 0.00005 0.00003 0.00008 -0.00337 D34 3.14088 0.00000 0.00002 -0.00001 0.00001 3.14089 D35 3.13588 0.00000 0.00008 0.00000 0.00008 3.13597 D36 -0.00298 0.00000 0.00005 -0.00004 0.00002 -0.00296 D37 0.88664 -0.00006 -0.00098 -0.00121 -0.00219 0.88445 D38 -1.06284 -0.00001 -0.00071 -0.00089 -0.00162 -1.06446 D39 0.84177 0.00002 0.00405 0.00221 0.00626 0.84803 D40 -1.31521 0.00002 0.00424 0.00227 0.00652 -1.30869 D41 2.95739 0.00000 0.00418 0.00188 0.00607 2.96346 D42 0.79985 -0.00002 -0.00280 -0.00115 -0.00394 0.79591 D43 -1.32015 -0.00003 -0.00301 -0.00129 -0.00429 -1.32445 D44 2.96495 -0.00002 -0.00282 -0.00126 -0.00407 2.96088 D45 -1.18125 0.00000 -0.00245 -0.00077 -0.00322 -1.18447 D46 2.98193 0.00000 -0.00265 -0.00092 -0.00357 2.97836 D47 0.98385 0.00001 -0.00246 -0.00089 -0.00335 0.98050 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.012313 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-2.643098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816284 1.077647 0.143126 2 6 0 -1.551798 0.717187 0.603929 3 6 0 -0.465631 1.608936 0.503440 4 6 0 -0.669279 2.875164 -0.069729 5 6 0 -1.949134 3.228551 -0.533427 6 6 0 -3.017433 2.340079 -0.427719 7 1 0 -3.646652 0.378148 0.224840 8 1 0 -1.401019 -0.267037 1.044532 9 1 0 -2.108322 4.208416 -0.983167 10 1 0 -4.003487 2.624937 -0.789476 11 8 0 1.628803 3.612632 0.451034 12 16 0 2.272300 2.057832 0.327329 13 8 0 2.373776 1.673809 -1.081752 14 6 0 0.423415 3.892815 -0.259839 15 1 0 0.678800 3.993522 -1.337354 16 1 0 0.137445 4.886931 0.145668 17 6 0 0.851941 1.165094 1.040532 18 1 0 0.878603 1.321467 2.138713 19 1 0 0.999925 0.078770 0.879283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.436733 1.408927 0.000000 4 C 2.808203 2.426833 1.404752 0.000000 5 C 2.415794 2.785391 2.428792 1.406388 0.000000 6 C 1.400021 2.417884 2.813063 2.434810 1.393492 7 H 1.088801 2.155706 3.422186 3.897000 3.403137 8 H 2.150275 1.088835 2.164949 3.413275 3.874212 9 H 3.401685 3.875213 3.415514 2.163972 1.089836 10 H 2.161782 3.404683 3.901323 3.420174 2.156450 11 O 5.126379 4.303859 2.898999 2.469055 3.730726 12 S 5.185401 4.061719 2.780069 3.078729 4.464525 13 O 5.365861 4.377989 3.252580 3.424563 4.626601 14 C 4.310823 3.838251 2.566924 1.505236 2.478928 15 H 4.786414 4.413448 3.222498 2.162155 2.852633 16 H 4.820287 4.522202 3.352157 2.178166 2.750492 17 C 3.777414 2.483788 1.490456 2.543841 3.818537 18 H 4.206424 2.937272 2.136286 3.112415 4.332828 19 H 4.012872 2.644748 2.151864 3.392150 4.540244 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402554 2.476091 0.000000 9 H 2.150742 4.300779 4.964023 0.000000 10 H 1.088262 2.490829 4.301155 2.477211 0.000000 11 O 4.896847 6.192211 4.958215 4.046973 5.851248 12 S 5.350798 6.153522 4.405980 5.052946 6.399560 13 O 5.471455 6.295354 4.747320 5.150064 6.454422 14 C 3.778704 5.399374 4.725919 2.651885 4.635244 15 H 4.150115 5.849865 5.305788 2.817743 4.908870 16 H 4.094935 5.886832 5.453276 2.603482 4.810243 17 C 4.302140 4.639178 2.669614 4.703225 5.390292 18 H 4.775274 5.003068 2.986177 5.196377 5.840216 19 H 4.791758 4.701979 2.431341 5.493987 5.856779 11 12 13 14 15 11 O 0.000000 12 S 1.687245 0.000000 13 O 2.581368 1.463996 0.000000 14 C 1.427167 2.670263 3.066503 0.000000 15 H 2.060562 3.009536 2.884328 1.111936 0.000000 16 H 1.985254 3.548860 4.102669 1.111072 1.814000 17 C 2.634666 1.822926 2.660614 3.052059 3.699233 18 H 2.942873 2.401195 3.568065 3.545713 4.388945 19 H 3.614840 2.416666 2.877025 4.022052 4.510198 16 17 18 19 16 H 0.000000 17 C 3.894016 0.000000 18 H 4.151395 1.109579 0.000000 19 H 4.939684 1.108152 1.773465 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 2.958231 -0.860525 0.128961 2 6 0 1.718980 -1.443733 -0.126616 3 6 0 0.559199 -0.652380 -0.243852 4 6 0 0.662951 0.741127 -0.099965 5 6 0 1.918233 1.319733 0.159668 6 6 0 3.059774 0.528468 0.271948 7 1 0 3.846357 -1.483856 0.219399 8 1 0 1.645959 -2.524776 -0.234213 9 1 0 2.000292 2.400143 0.276809 10 1 0 4.025876 0.987580 0.472389 11 8 0 -1.707365 1.098756 -0.691520 12 16 0 -2.201919 -0.385589 -0.059908 13 8 0 -2.226132 -0.318975 1.402370 14 6 0 -0.512199 1.679102 -0.170385 15 1 0 -0.743772 2.089745 0.836664 16 1 0 -0.330527 2.516877 -0.877216 17 6 0 -0.727515 -1.342429 -0.543280 18 1 0 -0.800821 -1.537952 -1.633033 19 1 0 -0.770621 -2.332771 -0.047937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491060 0.7368296 0.6155090 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 343.1180558376 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000366 0.000185 0.000070 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) = -0.780082598620E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.000000965 0.000003438 -0.000002386 2 6 0.000002176 0.000000635 0.000003408 3 6 0.000005579 0.000002621 -0.000009410 4 6 -0.000000179 -0.000006712 0.000005909 5 6 0.000004120 -0.000002131 -0.000000901 6 6 -0.000000296 -0.000003491 0.000002487 7 1 0.000000766 0.000000454 -0.000000560 8 1 0.000000001 -0.000000130 -0.000000517 9 1 -0.000000013 -0.000000240 0.000000565 10 1 -0.000000159 -0.000000091 0.000000592 11 8 -0.000007974 0.000031831 0.000003604 12 16 -0.000011073 0.000008240 -0.000018592 13 8 -0.000001726 -0.000001013 0.000005906 14 6 0.000026176 -0.000015750 -0.000007967 15 1 -0.000005111 0.000003130 0.000000812 16 1 0.000005551 -0.000008795 0.000005096 17 6 -0.000014519 -0.000008967 0.000009098 18 1 0.000000257 -0.000002724 0.000004683 19 1 -0.000002611 -0.000000305 -0.000001828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031831 RMS 0.000007870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025530 RMS 0.000005765 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 15 16 17 18 DE= -2.15D-07 DEPred=-2.64D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 2.30D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 0 -1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00317 0.00822 0.01152 0.01229 Eigenvalues --- 0.01677 0.01756 0.02291 0.02690 0.02779 Eigenvalues --- 0.02987 0.03573 0.03804 0.04231 0.04580 Eigenvalues --- 0.05463 0.06667 0.07669 0.08611 0.09048 Eigenvalues --- 0.09595 0.10325 0.10924 0.11009 0.11117 Eigenvalues --- 0.14090 0.15095 0.15361 0.15444 0.15850 Eigenvalues --- 0.16262 0.18656 0.20007 0.24270 0.25243 Eigenvalues --- 0.25397 0.25597 0.26338 0.26500 0.27395 Eigenvalues --- 0.27893 0.28166 0.34128 0.37791 0.40452 Eigenvalues --- 0.49491 0.49750 0.52592 0.52981 0.53740 Eigenvalues --- 0.68864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.53336260D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81393 0.19073 0.02847 -0.04097 0.00784 Iteration 1 RMS(Cart)= 0.00020635 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64566 -0.00001 0.00000 -0.00001 -0.00001 2.64565 R3 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05753 R4 2.66249 0.00000 -0.00001 0.00001 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65460 -0.00001 -0.00003 0.00000 -0.00003 2.65457 R7 2.81655 -0.00001 0.00000 -0.00002 -0.00003 2.81653 R8 2.65769 0.00000 0.00001 -0.00001 0.00000 2.65769 R9 2.84448 0.00001 -0.00003 0.00004 0.00001 2.84450 R10 2.63332 0.00000 -0.00001 0.00001 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18843 0.00000 0.00000 0.00006 0.00006 3.18849 R14 2.69695 -0.00002 -0.00005 -0.00002 -0.00007 2.69689 R15 2.76655 -0.00001 0.00001 -0.00002 -0.00001 2.76654 R16 3.44483 0.00001 0.00009 0.00000 0.00008 3.44491 R17 2.10125 0.00000 0.00002 -0.00003 -0.00001 2.10124 R18 2.09962 -0.00001 0.00001 -0.00001 0.00000 2.09963 R19 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 R20 2.09410 0.00000 -0.00001 0.00001 0.00000 2.09410 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10869 0.00000 -0.00001 0.00000 -0.00001 2.10868 A5 2.08676 0.00000 0.00001 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00001 0.00000 2.08774 A7 2.08043 0.00000 0.00002 0.00000 0.00002 2.08044 A8 2.05705 0.00000 0.00002 -0.00001 0.00001 2.05706 A9 2.14553 0.00000 -0.00004 0.00001 -0.00003 2.14550 A10 2.08627 0.00000 -0.00001 0.00000 -0.00001 2.08626 A11 2.16000 0.00001 0.00002 0.00003 0.00005 2.16005 A12 2.03655 0.00000 -0.00001 -0.00002 -0.00004 2.03651 A13 2.10882 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 2.05614 -0.00003 -0.00007 -0.00008 -0.00015 2.05599 A20 1.91636 0.00000 0.00005 -0.00005 0.00000 1.91636 A21 1.69656 0.00002 0.00001 0.00004 0.00005 1.69662 A22 1.87770 -0.00001 0.00001 -0.00004 -0.00003 1.87767 A23 2.00147 0.00001 0.00012 -0.00002 0.00009 2.00156 A24 1.92874 0.00000 -0.00008 0.00007 0.00000 1.92874 A25 1.95193 0.00000 0.00004 -0.00013 -0.00009 1.95184 A26 1.88229 0.00000 0.00001 0.00007 0.00008 1.88237 A27 1.78365 -0.00001 -0.00006 -0.00002 -0.00009 1.78356 A28 1.90895 0.00000 -0.00003 0.00003 0.00000 1.90895 A29 1.98446 -0.00002 -0.00012 -0.00003 -0.00015 1.98431 A30 1.91339 0.00001 0.00004 0.00004 0.00008 1.91346 A31 1.93643 0.00000 0.00005 -0.00004 0.00001 1.93643 A32 1.87495 0.00000 -0.00001 0.00008 0.00007 1.87502 A33 1.89558 0.00001 0.00005 -0.00004 0.00000 1.89558 A34 1.85351 0.00000 0.00000 0.00000 0.00000 1.85351 D1 -0.00022 0.00000 0.00002 -0.00004 -0.00001 -0.00024 D2 -3.13878 0.00000 0.00003 -0.00002 0.00001 -3.13877 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13923 D4 0.00069 0.00000 0.00001 -0.00001 0.00001 0.00070 D5 0.00183 0.00000 -0.00001 0.00003 0.00001 0.00185 D6 3.14077 0.00000 -0.00002 0.00003 0.00001 3.14078 D7 -3.13764 0.00000 0.00001 0.00001 0.00002 -3.13762 D8 0.00129 0.00000 0.00000 0.00002 0.00002 0.00131 D9 0.00012 0.00000 -0.00001 0.00004 0.00003 0.00014 D10 3.12193 0.00000 -0.00002 0.00004 0.00002 3.12195 D11 3.13868 0.00000 -0.00002 0.00002 0.00000 3.13868 D12 -0.02270 0.00000 -0.00003 0.00002 -0.00001 -0.02271 D13 -0.00161 0.00000 -0.00001 -0.00003 -0.00004 -0.00165 D14 -3.11334 0.00000 0.00001 -0.00009 -0.00008 -3.11342 D15 -3.12237 0.00000 0.00000 -0.00003 -0.00003 -3.12240 D16 0.04909 0.00000 0.00003 -0.00010 -0.00007 0.04902 D17 2.75801 0.00000 -0.00032 0.00011 -0.00021 2.75780 D18 -1.42637 0.00000 -0.00038 0.00022 -0.00016 -1.42653 D19 0.61532 0.00000 -0.00033 0.00022 -0.00011 0.61522 D20 -0.40415 0.00000 -0.00033 0.00011 -0.00022 -0.40437 D21 1.69465 0.00000 -0.00039 0.00022 -0.00017 1.69449 D22 -2.54684 0.00000 -0.00034 0.00023 -0.00011 -2.54696 D23 0.00326 0.00000 0.00002 0.00002 0.00004 0.00330 D24 -3.13608 0.00000 0.00001 0.00000 0.00001 -3.13606 D25 3.11706 0.00000 0.00000 0.00008 0.00008 3.11715 D26 -0.02227 0.00000 -0.00001 0.00007 0.00006 -0.02222 D27 -0.23537 -0.00001 0.00028 -0.00002 0.00026 -0.23510 D28 1.89634 0.00000 0.00033 0.00011 0.00044 1.89678 D29 -2.25571 0.00000 0.00026 0.00012 0.00038 -2.25533 D30 2.93531 -0.00001 0.00031 -0.00009 0.00022 2.93553 D31 -1.21617 0.00000 0.00035 0.00004 0.00039 -1.21578 D32 0.91497 0.00000 0.00028 0.00005 0.00033 0.91530 D33 -0.00337 0.00000 -0.00001 -0.00002 -0.00003 -0.00340 D34 3.14089 0.00000 -0.00001 -0.00002 -0.00003 3.14086 D35 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D36 -0.00296 0.00000 0.00001 -0.00001 0.00000 -0.00296 D37 0.88445 0.00000 0.00003 -0.00011 -0.00008 0.88436 D38 -1.06446 0.00000 0.00000 -0.00007 -0.00007 -1.06453 D39 0.84803 0.00000 -0.00029 0.00006 -0.00023 0.84781 D40 -1.30869 -0.00001 -0.00028 -0.00007 -0.00035 -1.30904 D41 2.96346 -0.00001 -0.00022 -0.00012 -0.00034 2.96311 D42 0.79591 0.00001 0.00034 -0.00001 0.00033 0.79624 D43 -1.32445 0.00001 0.00037 -0.00010 0.00027 -1.32418 D44 2.96088 0.00000 0.00035 -0.00012 0.00023 2.96111 D45 -1.18447 0.00000 0.00028 0.00003 0.00032 -1.18415 D46 2.97836 0.00000 0.00031 -0.00005 0.00026 2.97862 D47 0.98050 0.00000 0.00030 -0.00008 0.00022 0.98072 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.198722D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6872 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4272 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.074 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0224 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8188 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6186 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1997 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8602 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9298 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5347 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7589 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6857 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8266 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6633 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.51 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.116 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1672 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.8082 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.7992 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2059 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5845 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6758 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5087 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8373 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8471 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1955 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.375 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.7011 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6289 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9492 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4265 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6086 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1983 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0128 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.839 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1051 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9526 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7737 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8735 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8329 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.3004 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0922 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3811 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8984 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8127 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 158.0225 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7248 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2553 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1562 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0966 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9234 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1868 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6839 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5946 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.276 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4855 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6523 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2426 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.1808 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6815 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4237 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1931 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9595 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6778 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1696 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6751 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9891 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.5888 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -74.9826 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.7936 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.6023 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8853 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6459 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.8651 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6474 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 56.1785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816284 1.077647 0.143126 2 6 0 -1.551798 0.717187 0.603929 3 6 0 -0.465631 1.608936 0.503440 4 6 0 -0.669279 2.875164 -0.069729 5 6 0 -1.949134 3.228551 -0.533427 6 6 0 -3.017433 2.340079 -0.427719 7 1 0 -3.646652 0.378148 0.224840 8 1 0 -1.401019 -0.267037 1.044532 9 1 0 -2.108322 4.208416 -0.983167 10 1 0 -4.003487 2.624937 -0.789476 11 8 0 1.628803 3.612632 0.451034 12 16 0 2.272300 2.057832 0.327329 13 8 0 2.373776 1.673809 -1.081752 14 6 0 0.423415 3.892815 -0.259839 15 1 0 0.678800 3.993522 -1.337354 16 1 0 0.137445 4.886931 0.145668 17 6 0 0.851941 1.165094 1.040532 18 1 0 0.878603 1.321467 2.138713 19 1 0 0.999925 0.078770 0.879283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.436733 1.408927 0.000000 4 C 2.808203 2.426833 1.404752 0.000000 5 C 2.415794 2.785391 2.428792 1.406388 0.000000 6 C 1.400021 2.417884 2.813063 2.434810 1.393492 7 H 1.088801 2.155706 3.422186 3.897000 3.403137 8 H 2.150275 1.088835 2.164949 3.413275 3.874212 9 H 3.401685 3.875213 3.415514 2.163972 1.089836 10 H 2.161782 3.404683 3.901323 3.420174 2.156450 11 O 5.126379 4.303859 2.898999 2.469055 3.730726 12 S 5.185401 4.061719 2.780069 3.078729 4.464525 13 O 5.365861 4.377989 3.252580 3.424563 4.626601 14 C 4.310823 3.838251 2.566924 1.505236 2.478928 15 H 4.786414 4.413448 3.222498 2.162155 2.852633 16 H 4.820287 4.522202 3.352157 2.178166 2.750492 17 C 3.777414 2.483788 1.490456 2.543841 3.818537 18 H 4.206424 2.937272 2.136286 3.112415 4.332828 19 H 4.012872 2.644748 2.151864 3.392150 4.540244 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402554 2.476091 0.000000 9 H 2.150742 4.300779 4.964023 0.000000 10 H 1.088262 2.490829 4.301155 2.477211 0.000000 11 O 4.896847 6.192211 4.958215 4.046973 5.851248 12 S 5.350798 6.153522 4.405980 5.052946 6.399560 13 O 5.471455 6.295354 4.747320 5.150064 6.454422 14 C 3.778704 5.399374 4.725919 2.651885 4.635244 15 H 4.150115 5.849865 5.305788 2.817743 4.908870 16 H 4.094935 5.886832 5.453276 2.603482 4.810243 17 C 4.302140 4.639178 2.669614 4.703225 5.390292 18 H 4.775274 5.003068 2.986177 5.196377 5.840216 19 H 4.791758 4.701979 2.431341 5.493987 5.856779 11 12 13 14 15 11 O 0.000000 12 S 1.687245 0.000000 13 O 2.581368 1.463996 0.000000 14 C 1.427167 2.670263 3.066503 0.000000 15 H 2.060562 3.009536 2.884328 1.111936 0.000000 16 H 1.985254 3.548860 4.102669 1.111072 1.814000 17 C 2.634666 1.822926 2.660614 3.052059 3.699233 18 H 2.942873 2.401195 3.568065 3.545713 4.388945 19 H 3.614840 2.416666 2.877025 4.022052 4.510198 16 17 18 19 16 H 0.000000 17 C 3.894016 0.000000 18 H 4.151395 1.109579 0.000000 19 H 4.939684 1.108152 1.773465 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 2.958231 -0.860525 0.128961 2 6 0 1.718980 -1.443733 -0.126616 3 6 0 0.559199 -0.652380 -0.243852 4 6 0 0.662951 0.741127 -0.099965 5 6 0 1.918233 1.319733 0.159668 6 6 0 3.059774 0.528468 0.271948 7 1 0 3.846357 -1.483856 0.219399 8 1 0 1.645959 -2.524776 -0.234213 9 1 0 2.000292 2.400143 0.276809 10 1 0 4.025876 0.987580 0.472389 11 8 0 -1.707365 1.098756 -0.691520 12 16 0 -2.201919 -0.385589 -0.059908 13 8 0 -2.226132 -0.318975 1.402370 14 6 0 -0.512199 1.679102 -0.170385 15 1 0 -0.743772 2.089745 0.836664 16 1 0 -0.330527 2.516877 -0.877216 17 6 0 -0.727515 -1.342429 -0.543280 18 1 0 -0.800821 -1.537952 -1.633033 19 1 0 -0.770621 -2.332771 -0.047937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491060 0.7368296 0.6155090 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16879 -0.08295 0.39493 2 1PX -0.01644 -0.10607 0.03765 -0.05669 -0.02484 3 1PY 0.00578 0.07175 -0.02727 -0.10689 0.01218 4 1PZ -0.00192 -0.01119 0.00360 -0.01927 -0.00331 5 2 C 1S 0.05636 0.33989 -0.14659 0.22397 0.23060 6 1PX -0.02783 0.00078 -0.02547 -0.14494 0.14623 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01162 8 1PZ -0.00120 0.01065 -0.00838 -0.02596 0.02451 9 3 C 1S 0.15947 0.36006 -0.04325 0.37758 -0.14119 10 1PX -0.05297 0.10717 -0.06754 -0.08010 0.09553 11 1PY 0.01736 0.05705 0.05008 -0.14389 -0.13095 12 1PZ 0.00120 0.01812 -0.01157 -0.03329 0.00314 13 4 C 1S 0.13473 0.37700 0.08387 -0.08713 -0.40040 14 1PX -0.04685 0.08871 -0.12520 -0.08309 0.03698 15 1PY -0.02767 -0.06023 0.06365 -0.18458 -0.07266 16 1PZ -0.00420 0.00773 -0.01761 -0.03346 -0.00508 17 5 C 1S 0.04277 0.35051 -0.06852 -0.31490 -0.17511 18 1PX -0.02221 -0.02266 -0.05805 -0.03071 0.18250 19 1PY -0.01752 -0.12443 0.04708 0.02036 -0.03979 20 1PZ -0.00425 -0.01577 -0.00582 -0.00341 0.02522 21 6 C 1S 0.02332 0.33001 -0.15143 -0.27939 0.21820 22 1PX -0.01519 -0.11705 0.02940 0.05483 0.04724 23 1PY -0.00478 -0.05078 0.03495 -0.03733 -0.14177 24 1PZ -0.00272 -0.02391 0.00789 0.00545 -0.00560 25 7 H 1S 0.00508 0.09403 -0.05573 -0.03069 0.16651 26 8 H 1S 0.01986 0.09967 -0.04914 0.11597 0.09269 27 9 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09342 28 10 H 1S 0.00438 0.09409 -0.04935 -0.11146 0.08986 29 11 O 1S 0.31772 0.03110 0.63195 -0.07076 0.41988 30 1PX 0.04858 0.05273 0.17323 -0.04225 -0.06535 31 1PY -0.10248 0.02504 0.02509 -0.06977 -0.07063 32 1PZ 0.11087 -0.00208 0.09460 -0.03234 0.02646 33 12 S 1S 0.57492 -0.13885 -0.09913 0.05086 0.06384 34 1PX 0.13574 0.02088 0.06364 0.10851 -0.00642 35 1PY 0.07367 -0.00675 0.12811 -0.07536 0.11866 36 1PZ 0.20570 -0.10460 -0.20832 -0.14420 -0.06387 37 1D 0 0.05184 -0.02763 -0.05178 -0.03489 -0.00944 38 1D+1 -0.01476 0.00184 -0.00184 -0.00669 -0.00253 39 1D-1 -0.00299 0.00013 -0.01003 -0.00017 -0.01584 40 1D+2 -0.00666 0.00362 -0.00977 0.00604 -0.01817 41 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01174 42 13 O 1S 0.47690 -0.21004 -0.35817 -0.24800 -0.06463 43 1PX 0.03166 0.00178 0.00808 0.01969 -0.00555 44 1PY -0.00258 0.00493 0.03218 -0.01376 0.02038 45 1PZ -0.27573 0.09663 0.13306 0.05798 0.00459 46 14 C 1S 0.15975 0.14896 0.36706 -0.17344 -0.25617 47 1PX -0.05354 0.05719 -0.13871 -0.00997 -0.20521 48 1PY -0.07903 -0.04149 -0.08326 -0.02403 -0.00147 49 1PZ -0.00717 -0.00313 -0.06326 -0.00163 -0.04565 50 15 H 1S 0.06370 0.05322 0.13146 -0.08098 -0.11103 51 16 H 1S 0.04351 0.05950 0.13818 -0.08633 -0.11713 52 17 C 1S 0.22076 0.08679 -0.01496 0.45337 -0.10461 53 1PX -0.04337 0.08734 0.00321 0.09113 -0.03332 54 1PY 0.07359 0.02218 0.02650 0.01803 -0.02465 55 1PZ 0.04480 -0.00091 -0.02277 0.00233 -0.01044 56 18 H 1S 0.07418 0.03835 0.00243 0.19830 -0.03808 57 19 H 1S 0.08060 0.03205 -0.02510 0.19624 -0.03726 6 7 8 9 10 O O O O O Eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.15430 0.27744 0.24151 -0.07831 0.20995 2 1PX -0.10785 0.12866 0.00817 -0.17045 0.08504 3 1PY -0.17451 0.04811 -0.11568 -0.22935 -0.11943 4 1PZ -0.03351 0.02522 -0.00830 -0.04829 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01119 0.33027 -0.15383 6 1PX 0.04403 0.14607 0.23189 0.05519 0.21926 7 1PY 0.00383 -0.06534 0.01933 -0.17905 -0.00436 8 1PZ 0.00777 0.01798 0.04308 -0.00649 0.02354 9 3 C 1S 0.09518 -0.20258 -0.15167 -0.24696 -0.13559 10 1PX 0.15672 -0.17951 0.01733 0.10856 -0.12449 11 1PY -0.02405 -0.10234 0.20917 -0.26029 0.11077 12 1PZ 0.02597 -0.03980 0.03571 -0.00275 -0.04647 13 4 C 1S 0.03929 -0.16138 0.23352 -0.15100 0.17305 14 1PX -0.12424 -0.18606 -0.04461 0.16052 0.14675 15 1PY -0.01201 0.16723 0.06165 0.30384 0.07638 16 1PZ -0.02024 -0.01267 0.01569 0.05683 -0.00960 17 5 C 1S -0.30938 -0.14311 -0.11097 0.32577 0.10961 18 1PX -0.13413 0.09447 -0.22513 -0.03824 -0.24275 19 1PY 0.01748 0.04455 -0.01647 0.17714 0.00788 20 1PZ -0.01977 0.02019 -0.03303 0.01073 -0.05327 21 6 C 1S -0.30394 0.20404 -0.19993 -0.18958 -0.19938 22 1PX 0.04543 0.12795 0.01358 -0.14634 -0.07446 23 1PY -0.14227 -0.12139 -0.18578 0.18247 -0.14807 24 1PZ -0.00549 0.00977 -0.01320 -0.00669 -0.03106 25 7 H 1S 0.07445 0.17057 0.15001 -0.04169 0.18230 26 8 H 1S 0.15436 -0.00736 -0.02921 0.25347 -0.07626 27 9 H 1S -0.13638 -0.03096 -0.07227 0.25043 0.03925 28 10 H 1S -0.14865 0.12896 -0.12960 -0.11679 -0.17516 29 11 O 1S -0.05562 -0.26159 -0.17265 0.02040 0.22707 30 1PX 0.13415 0.17681 -0.12978 -0.05774 -0.00483 31 1PY 0.18880 0.14537 -0.27957 -0.01297 0.07411 32 1PZ 0.02188 0.01943 0.03749 0.00460 -0.16489 33 12 S 1S -0.23111 0.01715 0.36661 0.12655 -0.26998 34 1PX -0.10947 0.07921 0.05877 -0.00419 0.01586 35 1PY 0.01002 -0.18428 0.05596 -0.02316 -0.07837 36 1PZ 0.17812 -0.00182 -0.13369 -0.03989 -0.01465 37 1D 0 0.03625 -0.00859 -0.02633 -0.00560 0.00674 38 1D+1 0.01154 -0.00261 -0.00679 -0.00199 -0.00784 39 1D-1 0.01083 0.02523 -0.01419 -0.00082 -0.00018 40 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00271 41 1D-2 0.01015 -0.02359 0.00516 -0.00659 -0.01475 42 13 O 1S 0.29072 -0.06047 -0.34085 -0.09742 0.30244 43 1PX -0.02054 0.02327 0.01838 -0.00436 -0.00864 44 1PY 0.00571 -0.03953 0.01440 -0.01008 -0.03458 45 1PZ -0.00465 0.00242 -0.09482 -0.03716 0.17964 46 14 C 1S 0.26721 0.36154 0.00286 0.05395 -0.19464 47 1PX -0.02470 0.00762 0.20669 0.02030 0.03696 48 1PY 0.02918 0.09680 -0.06648 0.12564 -0.10098 49 1PZ -0.01278 0.00912 0.09357 0.02361 -0.12243 50 15 H 1S 0.11732 0.17854 0.01149 0.06186 -0.18267 51 16 H 1S 0.12792 0.19476 -0.03868 0.07560 -0.08694 52 17 C 1S -0.26761 0.31439 -0.13766 0.06768 0.23352 53 1PX 0.10363 -0.08411 -0.19905 -0.10281 -0.03269 54 1PY -0.01933 -0.06456 0.11162 -0.13226 -0.14138 55 1PZ 0.02042 -0.02008 0.01175 -0.01814 -0.11074 56 18 H 1S -0.13193 0.16039 -0.07206 0.05886 0.19159 57 19 H 1S -0.10371 0.16861 -0.11286 0.09996 0.15513 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57237 1 1 C 1S -0.03275 -0.00300 0.07351 0.14185 -0.09292 2 1PX -0.24331 0.02474 -0.12010 0.30284 0.07668 3 1PY 0.12545 -0.26021 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1PX 1.04549 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85440 26 8 H 1S 0.84793 27 9 H 1S 0.85236 28 10 H 1S 0.85082 29 11 O 1S 1.86810 30 1PX 1.47883 31 1PY 1.52049 32 1PZ 1.70485 33 12 S 1S 1.83089 34 1PX 1.04344 35 1PY 0.76783 36 1PZ 0.78747 37 1D 0 0.08238 38 1D+1 0.10893 39 1D-1 0.10129 40 1D+2 0.02249 41 1D-2 0.03931 42 13 O 1S 1.88525 43 1PX 1.77369 44 1PY 1.70568 45 1PZ 1.32700 46 14 C 1S 1.09747 47 1PX 0.82943 48 1PY 0.99124 49 1PZ 1.10127 50 15 H 1S 0.85290 51 16 H 1S 0.84478 52 17 C 1S 1.13369 53 1PX 1.11262 54 1PY 1.16922 55 1PZ 1.19146 56 18 H 1S 0.80516 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201250 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896914 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158025 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572273 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784041 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 6.691621 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805164 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 0.807109 Mulliken charges: 1 1 C -0.119030 2 C -0.201250 3 C 0.103086 4 C -0.092854 5 C -0.142135 6 C -0.158025 7 H 0.145599 8 H 0.152072 9 H 0.147640 10 H 0.149183 11 O -0.572273 12 S 1.215959 13 O -0.691621 14 C -0.019403 15 H 0.147101 16 H 0.155222 17 C -0.607000 18 H 0.194836 19 H 0.192891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026569 2 C -0.049178 3 C 0.103086 4 C -0.092854 5 C 0.005506 6 C -0.008842 11 O -0.572273 12 S 1.215959 13 O -0.691621 14 C 0.282920 17 C -0.219272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4452 Y= -0.9237 Z= -2.6663 Tot= 3.1703 N-N= 3.431180558376D+02 E-N=-6.145668035444D+02 KE=-3.440773104982D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164587 -0.938707 2 O -1.103581 -1.089002 3 O -1.065826 -0.917332 4 O -1.003184 -0.996259 5 O -0.980799 -0.942758 6 O -0.920416 -0.884446 7 O -0.861087 -0.837749 8 O -0.810164 -0.726934 9 O -0.785183 -0.775393 10 O -0.706028 -0.673632 11 O -0.649445 -0.581836 12 O -0.616406 -0.549616 13 O -0.590201 -0.545370 14 O -0.587714 -0.554757 15 O -0.572372 -0.572004 16 O -0.545473 -0.494939 17 O -0.535336 -0.463290 18 O -0.526537 -0.505367 19 O -0.515156 -0.451730 20 O -0.487799 -0.437010 21 O -0.474608 -0.430452 22 O -0.468026 -0.415119 23 O -0.450898 -0.407642 24 O -0.445697 -0.378261 25 O -0.409663 -0.292045 26 O -0.396679 -0.290049 27 O -0.359024 -0.392933 28 O -0.348018 -0.387028 29 O -0.328890 -0.272206 30 V 0.004046 -0.286046 31 V 0.005492 -0.279956 32 V 0.010274 -0.112230 33 V 0.026763 -0.144393 34 V 0.049465 -0.127052 35 V 0.090073 -0.244022 36 V 0.111616 -0.130456 37 V 0.123303 -0.211513 38 V 0.137210 -0.203387 39 V 0.161657 -0.226158 40 V 0.170547 -0.208473 41 V 0.174430 -0.172427 42 V 0.178252 -0.223082 43 V 0.180078 -0.226336 44 V 0.185538 -0.201720 45 V 0.192961 -0.249417 46 V 0.200419 -0.249347 47 V 0.202216 -0.237202 48 V 0.206772 -0.196619 49 V 0.209258 -0.238031 50 V 0.210871 -0.180425 51 V 0.216958 -0.144486 52 V 0.220317 -0.229989 53 V 0.222537 -0.228567 54 V 0.226297 -0.190817 55 V 0.228763 -0.122966 56 V 0.234003 -0.106264 57 V 0.266773 -0.032231 Total kinetic energy from orbitals=-3.440773104982D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|LLT15|19-Oct-201 7|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-2.8162844065,1. 0776472018,0.1431261733|C,-1.5517983706,0.7171871508,0.603929269|C,-0. 4656306508,1.6089358702,0.5034401245|C,-0.6692789589,2.8751637532,-0.0 697289203|C,-1.949133778,3.2285510472,-0.5334269613|C,-3.0174333652,2. 3400787725,-0.4277191217|H,-3.6466523258,0.3781476384,0.2248403593|H,- 1.4010186818,-0.2670369834,1.0445315949|H,-2.108321583,4.2084163033,-0 .9831674171|H,-4.0034870443,2.624936765,-0.7894759489|O,1.6288028115,3 .6126324051,0.4510344711|S,2.272299824,2.0578319541,0.3273293744|O,2.3 737764412,1.6738088395,-1.0817524688|C,0.4234145867,3.8928147387,-0.25 98393496|H,0.678800019,3.993522299,-1.3373535895|H,0.1374453231,4.8869 310648,0.1456678725|C,0.8519408216,1.1650936663,1.0405318014|H,0.87860 27117,1.3214666564,2.1387129138|H,0.9999252661,0.0787699772,0.87928282 31||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.258e-009|R MSF=7.870e-006|Dipole=-0.5968878,-0.0739128,1.0927075|PG=C01 [X(C8H8O2 S1)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:11:54 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\endo\da_q3_llt15_pm6_product_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8162844065,1.0776472018,0.1431261733 C,0,-1.5517983706,0.7171871508,0.603929269 C,0,-0.4656306508,1.6089358702,0.5034401245 C,0,-0.6692789589,2.8751637532,-0.0697289203 C,0,-1.949133778,3.2285510472,-0.5334269613 C,0,-3.0174333652,2.3400787725,-0.4277191217 H,0,-3.6466523258,0.3781476384,0.2248403593 H,0,-1.4010186818,-0.2670369834,1.0445315949 H,0,-2.108321583,4.2084163033,-0.9831674171 H,0,-4.0034870443,2.624936765,-0.7894759489 O,0,1.6288028115,3.6126324051,0.4510344711 S,0,2.272299824,2.0578319541,0.3273293744 O,0,2.3737764412,1.6738088395,-1.0817524688 C,0,0.4234145867,3.8928147387,-0.2598393496 H,0,0.678800019,3.993522299,-1.3373535895 H,0,0.1374453231,4.8869310648,0.1456678725 C,0,0.8519408216,1.1650936663,1.0405318014 H,0,0.8786027117,1.3214666564,2.1387129138 H,0,0.9999252661,0.0787699772,0.8792828231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6872 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4272 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9034 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.074 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0224 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8188 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5624 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6186 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1997 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8602 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9298 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5347 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.7589 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6857 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8266 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6633 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.51 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.116 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1672 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 117.8082 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.7992 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.2059 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 107.5845 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 114.6758 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5087 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.8373 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.8471 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 102.1955 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.375 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.7011 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6289 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.9492 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.4265 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.6086 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1983 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0128 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.839 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1051 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9526 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7737 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0739 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0068 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.8735 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8329 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.3004 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0922 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.3811 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.8984 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.8127 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 158.0225 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.7248 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2553 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -23.1562 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.0966 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.9234 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1868 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6839 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.5946 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.276 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -13.4855 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 108.6523 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -129.2426 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 168.1808 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -69.6815 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 52.4237 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1931 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9595 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6778 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1696 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 50.6751 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -60.9891 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 48.5888 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -74.9826 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 169.7936 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 45.6023 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -75.8853 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 169.6459 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -67.8651 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 170.6474 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 56.1785 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816284 1.077647 0.143126 2 6 0 -1.551798 0.717187 0.603929 3 6 0 -0.465631 1.608936 0.503440 4 6 0 -0.669279 2.875164 -0.069729 5 6 0 -1.949134 3.228551 -0.533427 6 6 0 -3.017433 2.340079 -0.427719 7 1 0 -3.646652 0.378148 0.224840 8 1 0 -1.401019 -0.267037 1.044532 9 1 0 -2.108322 4.208416 -0.983167 10 1 0 -4.003487 2.624937 -0.789476 11 8 0 1.628803 3.612632 0.451034 12 16 0 2.272300 2.057832 0.327329 13 8 0 2.373776 1.673809 -1.081752 14 6 0 0.423415 3.892815 -0.259839 15 1 0 0.678800 3.993522 -1.337354 16 1 0 0.137445 4.886931 0.145668 17 6 0 0.851941 1.165094 1.040532 18 1 0 0.878603 1.321467 2.138713 19 1 0 0.999925 0.078770 0.879283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.436733 1.408927 0.000000 4 C 2.808203 2.426833 1.404752 0.000000 5 C 2.415794 2.785391 2.428792 1.406388 0.000000 6 C 1.400021 2.417884 2.813063 2.434810 1.393492 7 H 1.088801 2.155706 3.422186 3.897000 3.403137 8 H 2.150275 1.088835 2.164949 3.413275 3.874212 9 H 3.401685 3.875213 3.415514 2.163972 1.089836 10 H 2.161782 3.404683 3.901323 3.420174 2.156450 11 O 5.126379 4.303859 2.898999 2.469055 3.730726 12 S 5.185401 4.061719 2.780069 3.078729 4.464525 13 O 5.365861 4.377989 3.252580 3.424563 4.626601 14 C 4.310823 3.838251 2.566924 1.505236 2.478928 15 H 4.786414 4.413448 3.222498 2.162155 2.852633 16 H 4.820287 4.522202 3.352157 2.178166 2.750492 17 C 3.777414 2.483788 1.490456 2.543841 3.818537 18 H 4.206424 2.937272 2.136286 3.112415 4.332828 19 H 4.012872 2.644748 2.151864 3.392150 4.540244 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402554 2.476091 0.000000 9 H 2.150742 4.300779 4.964023 0.000000 10 H 1.088262 2.490829 4.301155 2.477211 0.000000 11 O 4.896847 6.192211 4.958215 4.046973 5.851248 12 S 5.350798 6.153522 4.405980 5.052946 6.399560 13 O 5.471455 6.295354 4.747320 5.150064 6.454422 14 C 3.778704 5.399374 4.725919 2.651885 4.635244 15 H 4.150115 5.849865 5.305788 2.817743 4.908870 16 H 4.094935 5.886832 5.453276 2.603482 4.810243 17 C 4.302140 4.639178 2.669614 4.703225 5.390292 18 H 4.775274 5.003068 2.986177 5.196377 5.840216 19 H 4.791758 4.701979 2.431341 5.493987 5.856779 11 12 13 14 15 11 O 0.000000 12 S 1.687245 0.000000 13 O 2.581368 1.463996 0.000000 14 C 1.427167 2.670263 3.066503 0.000000 15 H 2.060562 3.009536 2.884328 1.111936 0.000000 16 H 1.985254 3.548860 4.102669 1.111072 1.814000 17 C 2.634666 1.822926 2.660614 3.052059 3.699233 18 H 2.942873 2.401195 3.568065 3.545713 4.388945 19 H 3.614840 2.416666 2.877025 4.022052 4.510198 16 17 18 19 16 H 0.000000 17 C 3.894016 0.000000 18 H 4.151395 1.109579 0.000000 19 H 4.939684 1.108152 1.773465 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 2.958231 -0.860525 0.128961 2 6 0 1.718980 -1.443733 -0.126616 3 6 0 0.559199 -0.652380 -0.243852 4 6 0 0.662951 0.741127 -0.099965 5 6 0 1.918233 1.319733 0.159668 6 6 0 3.059774 0.528468 0.271948 7 1 0 3.846357 -1.483856 0.219399 8 1 0 1.645959 -2.524776 -0.234213 9 1 0 2.000292 2.400143 0.276809 10 1 0 4.025876 0.987580 0.472389 11 8 0 -1.707365 1.098756 -0.691520 12 16 0 -2.201919 -0.385589 -0.059908 13 8 0 -2.226132 -0.318975 1.402370 14 6 0 -0.512199 1.679102 -0.170385 15 1 0 -0.743772 2.089745 0.836664 16 1 0 -0.330527 2.516877 -0.877216 17 6 0 -0.727515 -1.342429 -0.543280 18 1 0 -0.800821 -1.537952 -1.633033 19 1 0 -0.770621 -2.332771 -0.047937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491060 0.7368296 0.6155090 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590246658493 -1.626156561636 0.243701158911 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 3.248400631619 -2.728260084184 -0.239270256136 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 1.056733789656 -1.232819061616 -0.460812985202 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 1.252796416985 1.400526819405 -0.188907196741 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 3.624935568583 2.493933249187 0.301728257550 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 5.782134917131 0.998660522005 0.513906645779 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 7.268560436099 -2.804082082724 0.414604340816 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 3.110411086963 -4.771134511663 -0.442597590305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.780004759936 4.535613615022 0.523093724403 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 7.607803530129 1.866256209615 0.892685888683 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 -3.226452014208 2.076348286062 -1.306783339942 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 -4.161023291136 -0.728656738358 -0.113210646999 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 -4.206779802097 -0.602775946757 2.650095814729 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 -0.967915731011 3.173043211960 -0.321981292106 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 -1.405525665256 3.949045440453 1.581064967281 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 -0.624605628729 4.756208901060 -1.657698004534 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 -1.374803222667 -2.536823352508 -1.026649539797 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 -1.513332989599 -2.906308705996 -3.085984525900 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 -1.456262513659 -4.408298222164 -0.090587000307 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 343.1180558376 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\endo\da_q3_llt15_pm6_product_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.780082598622E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.40D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16879 -0.08295 0.39493 2 1PX -0.01644 -0.10607 0.03765 -0.05669 -0.02484 3 1PY 0.00578 0.07175 -0.02727 -0.10689 0.01218 4 1PZ -0.00192 -0.01119 0.00360 -0.01927 -0.00331 5 2 C 1S 0.05636 0.33989 -0.14659 0.22397 0.23060 6 1PX -0.02783 0.00078 -0.02547 -0.14494 0.14623 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01162 8 1PZ -0.00120 0.01065 -0.00838 -0.02596 0.02451 9 3 C 1S 0.15947 0.36006 -0.04325 0.37758 -0.14119 10 1PX -0.05297 0.10717 -0.06754 -0.08010 0.09553 11 1PY 0.01736 0.05705 0.05008 -0.14389 -0.13095 12 1PZ 0.00120 0.01812 -0.01157 -0.03329 0.00314 13 4 C 1S 0.13473 0.37700 0.08387 -0.08713 -0.40040 14 1PX -0.04685 0.08871 -0.12520 -0.08309 0.03698 15 1PY -0.02767 -0.06023 0.06365 -0.18458 -0.07266 16 1PZ -0.00420 0.00773 -0.01761 -0.03346 -0.00508 17 5 C 1S 0.04277 0.35051 -0.06852 -0.31490 -0.17511 18 1PX -0.02221 -0.02266 -0.05805 -0.03071 0.18250 19 1PY -0.01752 -0.12443 0.04708 0.02036 -0.03979 20 1PZ -0.00425 -0.01577 -0.00582 -0.00341 0.02522 21 6 C 1S 0.02332 0.33001 -0.15143 -0.27939 0.21820 22 1PX -0.01519 -0.11705 0.02940 0.05483 0.04724 23 1PY -0.00478 -0.05078 0.03495 -0.03733 -0.14177 24 1PZ -0.00272 -0.02391 0.00789 0.00545 -0.00560 25 7 H 1S 0.00508 0.09403 -0.05573 -0.03069 0.16651 26 8 H 1S 0.01986 0.09967 -0.04914 0.11597 0.09269 27 9 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09342 28 10 H 1S 0.00438 0.09409 -0.04935 -0.11146 0.08986 29 11 O 1S 0.31772 0.03110 0.63195 -0.07076 0.41988 30 1PX 0.04858 0.05273 0.17323 -0.04225 -0.06535 31 1PY -0.10248 0.02504 0.02509 -0.06977 -0.07063 32 1PZ 0.11087 -0.00208 0.09460 -0.03234 0.02646 33 12 S 1S 0.57492 -0.13885 -0.09913 0.05086 0.06384 34 1PX 0.13574 0.02088 0.06364 0.10851 -0.00642 35 1PY 0.07367 -0.00675 0.12811 -0.07536 0.11866 36 1PZ 0.20570 -0.10460 -0.20832 -0.14420 -0.06387 37 1D 0 0.05184 -0.02763 -0.05178 -0.03489 -0.00944 38 1D+1 -0.01476 0.00184 -0.00184 -0.00669 -0.00253 39 1D-1 -0.00299 0.00013 -0.01003 -0.00017 -0.01584 40 1D+2 -0.00666 0.00362 -0.00977 0.00604 -0.01817 41 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01174 42 13 O 1S 0.47690 -0.21004 -0.35817 -0.24800 -0.06463 43 1PX 0.03166 0.00178 0.00808 0.01969 -0.00555 44 1PY -0.00258 0.00493 0.03218 -0.01376 0.02038 45 1PZ -0.27573 0.09663 0.13306 0.05798 0.00459 46 14 C 1S 0.15975 0.14896 0.36706 -0.17344 -0.25617 47 1PX -0.05354 0.05719 -0.13871 -0.00997 -0.20521 48 1PY -0.07903 -0.04149 -0.08326 -0.02403 -0.00147 49 1PZ -0.00717 -0.00313 -0.06326 -0.00163 -0.04565 50 15 H 1S 0.06370 0.05322 0.13146 -0.08098 -0.11103 51 16 H 1S 0.04351 0.05950 0.13818 -0.08633 -0.11713 52 17 C 1S 0.22076 0.08679 -0.01496 0.45337 -0.10461 53 1PX -0.04337 0.08734 0.00321 0.09113 -0.03332 54 1PY 0.07359 0.02218 0.02650 0.01803 -0.02465 55 1PZ 0.04480 -0.00091 -0.02277 0.00233 -0.01044 56 18 H 1S 0.07418 0.03835 0.00243 0.19830 -0.03808 57 19 H 1S 0.08060 0.03205 -0.02510 0.19624 -0.03726 6 7 8 9 10 O O O O O Eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.15430 0.27744 0.24151 -0.07831 0.20995 2 1PX -0.10785 0.12866 0.00817 -0.17045 0.08504 3 1PY -0.17451 0.04811 -0.11568 -0.22935 -0.11943 4 1PZ -0.03351 0.02522 -0.00830 -0.04829 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01119 0.33027 -0.15383 6 1PX 0.04403 0.14607 0.23189 0.05519 0.21926 7 1PY 0.00383 -0.06534 0.01933 -0.17905 -0.00436 8 1PZ 0.00777 0.01798 0.04308 -0.00649 0.02354 9 3 C 1S 0.09518 -0.20258 -0.15167 -0.24696 -0.13559 10 1PX 0.15672 -0.17951 0.01733 0.10856 -0.12449 11 1PY -0.02405 -0.10234 0.20917 -0.26029 0.11077 12 1PZ 0.02597 -0.03980 0.03571 -0.00275 -0.04647 13 4 C 1S 0.03929 -0.16138 0.23352 -0.15100 0.17305 14 1PX -0.12424 -0.18606 -0.04461 0.16052 0.14675 15 1PY -0.01201 0.16723 0.06165 0.30384 0.07638 16 1PZ -0.02024 -0.01267 0.01569 0.05683 -0.00960 17 5 C 1S -0.30938 -0.14311 -0.11097 0.32577 0.10961 18 1PX -0.13413 0.09447 -0.22513 -0.03824 -0.24275 19 1PY 0.01748 0.04455 -0.01647 0.17714 0.00788 20 1PZ -0.01977 0.02019 -0.03303 0.01073 -0.05327 21 6 C 1S -0.30394 0.20404 -0.19993 -0.18958 -0.19938 22 1PX 0.04543 0.12795 0.01358 -0.14634 -0.07446 23 1PY -0.14227 -0.12139 -0.18578 0.18247 -0.14807 24 1PZ -0.00549 0.00977 -0.01320 -0.00669 -0.03106 25 7 H 1S 0.07445 0.17057 0.15001 -0.04169 0.18230 26 8 H 1S 0.15436 -0.00736 -0.02921 0.25347 -0.07626 27 9 H 1S -0.13638 -0.03096 -0.07227 0.25043 0.03925 28 10 H 1S -0.14865 0.12896 -0.12960 -0.11679 -0.17516 29 11 O 1S -0.05562 -0.26159 -0.17265 0.02040 0.22707 30 1PX 0.13415 0.17681 -0.12978 -0.05774 -0.00483 31 1PY 0.18880 0.14537 -0.27957 -0.01297 0.07411 32 1PZ 0.02188 0.01943 0.03749 0.00460 -0.16489 33 12 S 1S -0.23111 0.01715 0.36661 0.12655 -0.26998 34 1PX -0.10947 0.07921 0.05877 -0.00419 0.01586 35 1PY 0.01002 -0.18428 0.05596 -0.02316 -0.07837 36 1PZ 0.17812 -0.00182 -0.13369 -0.03989 -0.01465 37 1D 0 0.03625 -0.00859 -0.02633 -0.00560 0.00674 38 1D+1 0.01154 -0.00261 -0.00679 -0.00199 -0.00784 39 1D-1 0.01083 0.02523 -0.01419 -0.00082 -0.00018 40 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00271 41 1D-2 0.01015 -0.02359 0.00516 -0.00659 -0.01475 42 13 O 1S 0.29072 -0.06047 -0.34085 -0.09742 0.30244 43 1PX -0.02054 0.02327 0.01838 -0.00436 -0.00864 44 1PY 0.00571 -0.03953 0.01440 -0.01008 -0.03458 45 1PZ -0.00465 0.00242 -0.09482 -0.03716 0.17964 46 14 C 1S 0.26721 0.36154 0.00286 0.05395 -0.19464 47 1PX -0.02470 0.00762 0.20669 0.02030 0.03696 48 1PY 0.02918 0.09680 -0.06648 0.12564 -0.10098 49 1PZ -0.01278 0.00912 0.09357 0.02361 -0.12243 50 15 H 1S 0.11732 0.17854 0.01149 0.06186 -0.18267 51 16 H 1S 0.12792 0.19476 -0.03868 0.07560 -0.08694 52 17 C 1S -0.26761 0.31439 -0.13766 0.06768 0.23352 53 1PX 0.10363 -0.08411 -0.19905 -0.10281 -0.03269 54 1PY -0.01933 -0.06456 0.11162 -0.13226 -0.14138 55 1PZ 0.02042 -0.02008 0.01175 -0.01814 -0.11074 56 18 H 1S -0.13193 0.16039 -0.07206 0.05886 0.19159 57 19 H 1S -0.10371 0.16861 -0.11286 0.09996 0.15513 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57237 1 1 C 1S -0.03275 -0.00300 0.07351 0.14185 -0.09292 2 1PX -0.24331 0.02474 -0.12010 0.30284 0.07668 3 1PY 0.12545 -0.26021 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.03931 42 13 O 1S 0.00000 1.88525 43 1PX 0.00000 0.00000 1.77369 44 1PY 0.00000 0.00000 0.00000 1.70568 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.32700 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 1.09747 47 1PX 0.00000 0.82943 48 1PY 0.00000 0.00000 0.99124 49 1PZ 0.00000 0.00000 0.00000 1.10127 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85290 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 0.84478 52 17 C 1S 0.00000 1.13369 53 1PX 0.00000 0.00000 1.11262 54 1PY 0.00000 0.00000 0.00000 1.16922 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.19146 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 0.80516 57 19 H 1S 0.00000 0.80711 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02898 3 1PY 1.00156 4 1PZ 0.98388 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03694 9 3 C 1S 1.07825 10 1PX 0.91969 11 1PY 0.93783 12 1PZ 0.96114 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03072 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00210 21 6 C 1S 1.10439 22 1PX 1.04549 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85440 26 8 H 1S 0.84793 27 9 H 1S 0.85236 28 10 H 1S 0.85082 29 11 O 1S 1.86810 30 1PX 1.47883 31 1PY 1.52049 32 1PZ 1.70485 33 12 S 1S 1.83089 34 1PX 1.04344 35 1PY 0.76783 36 1PZ 0.78747 37 1D 0 0.08238 38 1D+1 0.10893 39 1D-1 0.10129 40 1D+2 0.02249 41 1D-2 0.03931 42 13 O 1S 1.88525 43 1PX 1.77369 44 1PY 1.70568 45 1PZ 1.32700 46 14 C 1S 1.09747 47 1PX 0.82943 48 1PY 0.99124 49 1PZ 1.10127 50 15 H 1S 0.85290 51 16 H 1S 0.84478 52 17 C 1S 1.13369 53 1PX 1.11262 54 1PY 1.16922 55 1PZ 1.19146 56 18 H 1S 0.80516 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201250 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896914 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158025 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572273 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784041 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 6.691621 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805164 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 0.807109 Mulliken charges: 1 1 C -0.119030 2 C -0.201250 3 C 0.103086 4 C -0.092854 5 C -0.142135 6 C -0.158025 7 H 0.145599 8 H 0.152072 9 H 0.147640 10 H 0.149183 11 O -0.572273 12 S 1.215959 13 O -0.691621 14 C -0.019403 15 H 0.147101 16 H 0.155222 17 C -0.607000 18 H 0.194836 19 H 0.192891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026569 2 C -0.049178 3 C 0.103086 4 C -0.092854 5 C 0.005506 6 C -0.008842 11 O -0.572273 12 S 1.215959 13 O -0.691621 14 C 0.282920 17 C -0.219272 APT charges: 1 1 C -0.133467 2 C -0.242717 3 C 0.192424 4 C -0.109894 5 C -0.124367 6 C -0.241874 7 H 0.180706 8 H 0.178507 9 H 0.170481 10 H 0.188379 11 O -0.781161 12 S 1.564518 13 O -0.775302 14 C 0.083933 15 H 0.113374 16 H 0.131727 17 C -0.813901 18 H 0.200778 19 H 0.217869 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047239 2 C -0.064210 3 C 0.192424 4 C -0.109894 5 C 0.046114 6 C -0.053495 11 O -0.781161 12 S 1.564518 13 O -0.775302 14 C 0.329034 17 C -0.395254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4452 Y= -0.9237 Z= -2.6663 Tot= 3.1703 N-N= 3.431180558376D+02 E-N=-6.145668035559D+02 KE=-3.440773104857D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164587 -0.938707 2 O -1.103581 -1.089002 3 O -1.065826 -0.917332 4 O -1.003184 -0.996259 5 O -0.980799 -0.942758 6 O -0.920416 -0.884446 7 O -0.861087 -0.837749 8 O -0.810164 -0.726934 9 O -0.785183 -0.775393 10 O -0.706028 -0.673632 11 O -0.649445 -0.581836 12 O -0.616406 -0.549616 13 O -0.590201 -0.545370 14 O -0.587714 -0.554757 15 O -0.572372 -0.572004 16 O -0.545473 -0.494939 17 O -0.535336 -0.463290 18 O -0.526537 -0.505367 19 O -0.515156 -0.451730 20 O -0.487799 -0.437010 21 O -0.474608 -0.430452 22 O -0.468026 -0.415119 23 O -0.450898 -0.407642 24 O -0.445697 -0.378261 25 O -0.409663 -0.292045 26 O -0.396679 -0.290049 27 O -0.359024 -0.392933 28 O -0.348018 -0.387028 29 O -0.328890 -0.272206 30 V 0.004046 -0.286046 31 V 0.005492 -0.279956 32 V 0.010274 -0.112230 33 V 0.026763 -0.144393 34 V 0.049465 -0.127052 35 V 0.090073 -0.244022 36 V 0.111616 -0.130456 37 V 0.123303 -0.211513 38 V 0.137210 -0.203387 39 V 0.161657 -0.226158 40 V 0.170547 -0.208473 41 V 0.174430 -0.172427 42 V 0.178252 -0.223082 43 V 0.180078 -0.226336 44 V 0.185538 -0.201720 45 V 0.192961 -0.249417 46 V 0.200419 -0.249347 47 V 0.202216 -0.237202 48 V 0.206772 -0.196619 49 V 0.209258 -0.238031 50 V 0.210871 -0.180425 51 V 0.216958 -0.144486 52 V 0.220317 -0.229989 53 V 0.222537 -0.228567 54 V 0.226297 -0.190817 55 V 0.228763 -0.122966 56 V 0.234003 -0.106264 57 V 0.266773 -0.032231 Total kinetic energy from orbitals=-3.440773104857D+01 Exact polarizability: 119.863 -0.593 102.527 1.160 0.675 50.079 Approx polarizability: 87.936 0.844 93.851 2.976 0.606 44.280 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 --- -1.6911 -0.2893 -0.0876 0.1384 1.5808 1.8970 Low frequencies --- 27.8896 97.2482 141.3859 Diagonal vibrational polarizability: 185.1454086 48.8932572 58.9726515 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 -- 27.8887 97.2482 141.3859 Red. masses -- 4.1171 5.3623 2.9710 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7078 9.0744 11.3879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.14 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 9 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 10 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 11 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 12 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 13 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 15 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 16 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 17 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.4883 254.8375 294.4209 Red. masses -- 3.1012 3.3823 7.3299 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3595 3.3180 19.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 11 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 15 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 16 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9707 393.0145 410.1009 Red. masses -- 5.8881 9.0075 2.4850 Frc consts -- 0.3986 0.8197 0.2462 IR Inten -- 20.3691 26.2719 12.1372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 1 -0.16 -0.24 -0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 8 1 -0.32 0.06 -0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 9 1 0.28 0.01 0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 10 1 0.08 -0.26 -0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 11 8 -0.10 -0.02 0.16 0.25 0.01 0.01 0.02 0.00 0.00 12 16 0.07 -0.19 -0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 13 8 0.02 0.16 -0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.07 0.13 -0.01 0.09 0.17 0.05 0.01 0.03 0.00 15 1 -0.04 0.26 -0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 16 1 -0.20 0.02 -0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 17 6 0.10 0.00 0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 0.18 -0.19 0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 0.26 0.04 0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0448 454.8138 568.7190 Red. masses -- 6.2508 2.7006 6.2537 Frc consts -- 0.7035 0.3291 1.1917 IR Inten -- 21.7464 1.4293 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 10 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 11 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 12 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 13 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 14 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 15 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 16 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 17 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8681 639.2339 663.1816 Red. masses -- 6.2070 3.4208 5.8267 Frc consts -- 1.3781 0.8236 1.5099 IR Inten -- 36.0356 26.2120 68.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 8 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 9 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 10 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 11 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 12 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 13 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 14 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 15 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 16 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 17 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 0.17 0.10 0.20 16 17 18 A A A Frequencies -- 746.9627 792.7573 828.0978 Red. masses -- 4.9302 1.2672 4.6027 Frc consts -- 1.6207 0.4692 1.8596 IR Inten -- 22.7484 47.8038 13.0702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 11 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 13 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 15 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 16 1 -0.11 0.15 0.08 -0.03 0.06 0.06 0.26 -0.22 0.01 17 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 18 1 0.31 -0.39 -0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8501 873.4926 897.5119 Red. masses -- 1.9668 2.7195 1.4066 Frc consts -- 0.8468 1.2225 0.6676 IR Inten -- 41.3632 16.6126 10.1584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 2 6 -0.03 -0.01 0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 4 6 -0.04 -0.03 -0.02 0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 -0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 -0.01 0.11 0.16 0.07 0.05 -0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 9 1 -0.15 -0.12 0.26 0.11 0.10 0.31 0.09 0.05 -0.53 10 1 -0.03 0.03 0.32 -0.03 -0.08 0.26 0.03 0.02 -0.18 11 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 12 16 -0.02 -0.01 0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 13 8 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 -0.02 0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 15 1 0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 16 1 0.05 -0.04 -0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 17 6 0.10 0.10 -0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 18 1 0.38 -0.47 -0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.02 19 1 0.02 0.33 0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8658 971.1745 984.4316 Red. masses -- 1.6088 1.7347 1.7162 Frc consts -- 0.8444 0.9640 0.9799 IR Inten -- 2.2915 8.7341 0.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 -0.02 -0.01 0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 -0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 0.08 0.04 -0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 10 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 11 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 15 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 16 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 17 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0168 1070.2114 1092.8926 Red. masses -- 2.3466 5.3087 1.7035 Frc consts -- 1.5476 3.5824 1.1988 IR Inten -- 95.0500 124.7026 40.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 0.05 0.05 0.03 0.12 0.16 0.02 -0.03 -0.05 0.00 5 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 8 -0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 12 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 13 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 15 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 16 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 17 6 0.00 -0.01 0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 18 1 0.66 0.12 -0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 19 1 -0.58 -0.05 -0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.4595 1151.4904 1155.3959 Red. masses -- 5.7728 1.2209 1.3540 Frc consts -- 4.2244 0.9538 1.0650 IR Inten -- 37.1393 4.8679 4.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 0.05 0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 0.01 0.00 -0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 0.09 0.05 0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.08 0.05 0.02 0.18 0.30 0.06 0.17 0.40 0.06 8 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 9 1 -0.07 0.01 0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 10 1 0.07 0.07 0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 11 8 0.28 0.18 0.09 0.01 0.00 0.05 0.01 0.01 -0.01 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 15 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 16 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 17 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 18 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 0.09 0.00 0.00 19 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.4903 1204.4427 1234.9820 Red. masses -- 1.3676 1.1579 1.1517 Frc consts -- 1.0889 0.9897 1.0349 IR Inten -- 22.1913 39.4281 44.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 -0.01 0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 0.14 0.21 0.04 8 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 -0.35 0.05 -0.05 9 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 -0.28 0.01 -0.04 10 1 -0.24 0.48 0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 11 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.07 -0.01 0.04 -0.01 0.01 0.00 0.02 0.01 0.01 15 1 0.42 0.00 0.11 0.02 -0.01 0.01 -0.04 -0.08 0.03 16 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 0.01 -0.05 -0.07 17 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 0.04 0.04 0.02 18 1 0.02 -0.05 0.00 0.40 -0.48 0.09 -0.24 -0.42 0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 -0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7111 1245.3378 1275.8117 Red. masses -- 1.1668 1.2188 1.4365 Frc consts -- 1.0617 1.1136 1.3776 IR Inten -- 19.1334 4.0872 45.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 11 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 15 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 16 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 17 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 0.26 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1187 1304.2874 1347.7777 Red. masses -- 2.0763 1.3125 4.2165 Frc consts -- 2.0109 1.3156 4.5127 IR Inten -- 32.9095 16.4994 1.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 8 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 10 1 -0.08 0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 12 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 15 1 0.06 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 16 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 17 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 18 1 0.00 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.8484 1535.3162 1645.0923 Red. masses -- 4.6885 4.9083 10.3996 Frc consts -- 6.0332 6.8168 16.5823 IR Inten -- 18.5118 35.5102 0.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 10 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 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 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 15 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 16 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 17 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.6496 2647.9520 2663.5315 Red. masses -- 10.6722 1.0840 1.0861 Frc consts -- 17.0700 4.4782 4.5397 IR Inten -- 16.7427 51.2268 102.2819 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.02 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 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 15 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.6078 2732.1091 2747.7566 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.6033 102.7993 26.1028 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 0.02 0.00 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 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 0.07 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 11 8 -0.01 -0.01 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.20 0.52 -0.01 0.01 0.02 0.00 0.01 0.02 16 1 0.15 0.62 -0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4847 2757.7605 2767.2902 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2793 205.9869 130.5988 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 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 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.43 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 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 -- 839.763692449.333242932.11199 X 0.99998 -0.00115 0.00653 Y 0.00097 0.99966 0.02607 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14911 0.73683 0.61551 Zero-point vibrational energy 355782.5 (Joules/Mol) 85.03405 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.92 203.42 324.43 366.65 (Kelvin) 423.61 487.70 565.46 590.04 628.81 654.37 818.26 883.22 919.71 954.17 1074.71 1140.60 1191.45 1229.94 1256.76 1291.32 1358.01 1397.30 1416.38 1522.25 1539.79 1572.43 1603.46 1656.74 1662.35 1672.56 1732.92 1776.86 1787.98 1791.76 1835.61 1844.68 1876.58 1939.15 2126.29 2208.97 2366.92 2370.60 3809.81 3832.22 3901.39 3930.89 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.895 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137565D-45 -45.861491 -105.599987 Total V=0 0.294326D+17 16.468828 37.920879 Vib (Bot) 0.182791D-59 -59.738045 -137.551931 Vib (Bot) 1 0.742483D+01 0.870687 2.004830 Vib (Bot) 2 0.211146D+01 0.324583 0.747379 Vib (Bot) 3 0.143762D+01 0.157645 0.362990 Vib (Bot) 4 0.875184D+00 -0.057900 -0.133321 Vib (Bot) 5 0.764098D+00 -0.116851 -0.269059 Vib (Bot) 6 0.647949D+00 -0.188459 -0.433943 Vib (Bot) 7 0.548147D+00 -0.261103 -0.601212 Vib (Bot) 8 0.455818D+00 -0.341209 -0.785663 Vib (Bot) 9 0.431379D+00 -0.365141 -0.840769 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925144 Vib (Bot) 11 0.375573D+00 -0.425306 -0.979303 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305784 Vib (Bot) 13 0.239768D+00 -0.620208 -1.428082 Vib (V=0) 0.391088D+03 2.592275 5.968934 Vib (V=0) 1 0.794165D+01 0.899911 2.072121 Vib (V=0) 2 0.266985D+01 0.426487 0.982023 Vib (V=0) 3 0.202209D+01 0.305800 0.704131 Vib (V=0) 4 0.150794D+01 0.178385 0.410746 Vib (V=0) 5 0.141315D+01 0.150189 0.345822 Vib (V=0) 6 0.131844D+01 0.120059 0.276446 Vib (V=0) 7 0.124193D+01 0.094098 0.216669 Vib (V=0) 8 0.117659D+01 0.070624 0.162618 Vib (V=0) 9 0.116037D+01 0.064596 0.148738 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112534D+01 0.051285 0.118089 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105452D+01 0.023054 0.053083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879102D+06 5.944039 13.686656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000964 0.000003437 -0.000002386 2 6 0.000002174 0.000000635 0.000003408 3 6 0.000005580 0.000002622 -0.000009411 4 6 -0.000000177 -0.000006713 0.000005909 5 6 0.000004118 -0.000002132 -0.000000900 6 6 -0.000000295 -0.000003490 0.000002486 7 1 0.000000766 0.000000454 -0.000000560 8 1 0.000000001 -0.000000130 -0.000000517 9 1 -0.000000013 -0.000000240 0.000000565 10 1 -0.000000158 -0.000000091 0.000000592 11 8 -0.000007974 0.000031831 0.000003604 12 16 -0.000011073 0.000008239 -0.000018593 13 8 -0.000001726 -0.000001012 0.000005907 14 6 0.000026176 -0.000015750 -0.000007967 15 1 -0.000005111 0.000003130 0.000000812 16 1 0.000005551 -0.000008795 0.000005096 17 6 -0.000014519 -0.000008967 0.000009097 18 1 0.000000257 -0.000002724 0.000004683 19 1 -0.000002611 -0.000000305 -0.000001827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031831 RMS 0.000007870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025530 RMS 0.000005765 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03424 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16007 Eigenvalues --- 0.16695 0.19259 0.20707 0.24242 0.24997 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37864 0.40878 Eigenvalues --- 0.48202 0.49705 0.52469 0.53125 0.53996 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 80.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036252 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64566 -0.00001 0.00000 -0.00001 -0.00001 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66249 0.00000 0.00000 0.00000 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65460 -0.00001 0.00000 -0.00002 -0.00002 2.65458 R7 2.81655 -0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84448 0.00001 0.00000 0.00002 0.00002 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18843 0.00000 0.00000 0.00005 0.00005 3.18848 R14 2.69695 -0.00002 0.00000 -0.00005 -0.00005 2.69690 R15 2.76655 -0.00001 0.00000 -0.00001 -0.00001 2.76654 R16 3.44483 0.00001 0.00000 0.00007 0.00007 3.44490 R17 2.10125 0.00000 0.00000 -0.00002 -0.00002 2.10124 R18 2.09962 -0.00001 0.00000 0.00000 0.00000 2.09963 R19 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R20 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10868 A5 2.08676 0.00000 0.00000 0.00001 0.00001 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08043 0.00000 0.00000 0.00002 0.00002 2.08045 A8 2.05705 0.00000 0.00000 0.00003 0.00003 2.05707 A9 2.14553 0.00000 0.00000 -0.00005 -0.00005 2.14548 A10 2.08627 0.00000 0.00000 -0.00002 -0.00002 2.08626 A11 2.16000 0.00001 0.00000 0.00006 0.00006 2.16006 A12 2.03655 0.00000 0.00000 -0.00004 -0.00004 2.03651 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 2.05614 -0.00003 0.00000 -0.00011 -0.00011 2.05603 A20 1.91636 0.00000 0.00000 0.00003 0.00003 1.91639 A21 1.69656 0.00002 0.00000 0.00003 0.00003 1.69659 A22 1.87770 -0.00001 0.00000 -0.00003 -0.00003 1.87767 A23 2.00147 0.00001 0.00000 0.00010 0.00010 2.00157 A24 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A25 1.95193 0.00000 0.00000 -0.00010 -0.00010 1.95183 A26 1.88229 0.00000 0.00000 0.00005 0.00005 1.88234 A27 1.78365 -0.00001 0.00000 -0.00008 -0.00008 1.78357 A28 1.90895 0.00000 0.00000 0.00001 0.00001 1.90897 A29 1.98446 -0.00002 0.00000 -0.00021 -0.00021 1.98425 A30 1.91339 0.00001 0.00000 0.00010 0.00010 1.91348 A31 1.93643 0.00000 0.00000 0.00002 0.00002 1.93645 A32 1.87495 0.00000 0.00000 0.00009 0.00009 1.87503 A33 1.89558 0.00001 0.00000 0.00001 0.00001 1.89559 A34 1.85351 0.00000 0.00000 0.00001 0.00001 1.85352 D1 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D2 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13877 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00183 0.00000 0.00000 0.00002 0.00002 0.00185 D6 3.14077 0.00000 0.00000 0.00002 0.00002 3.14078 D7 -3.13764 0.00000 0.00000 0.00002 0.00002 -3.13762 D8 0.00129 0.00000 0.00000 0.00002 0.00002 0.00131 D9 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D10 3.12193 0.00000 0.00000 0.00002 0.00002 3.12195 D11 3.13868 0.00000 0.00000 0.00000 0.00000 3.13867 D12 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D13 -0.00161 0.00000 0.00000 -0.00003 -0.00003 -0.00164 D14 -3.11334 0.00000 0.00000 -0.00007 -0.00007 -3.11340 D15 -3.12237 0.00000 0.00000 -0.00003 -0.00003 -3.12240 D16 0.04909 0.00000 0.00000 -0.00007 -0.00007 0.04902 D17 2.75801 0.00000 0.00000 -0.00047 -0.00047 2.75754 D18 -1.42637 0.00000 0.00000 -0.00043 -0.00043 -1.42680 D19 0.61532 0.00000 0.00000 -0.00035 -0.00035 0.61497 D20 -0.40415 0.00000 0.00000 -0.00047 -0.00047 -0.40462 D21 1.69465 0.00000 0.00000 -0.00043 -0.00043 1.69423 D22 -2.54684 0.00000 0.00000 -0.00035 -0.00035 -2.54719 D23 0.00326 0.00000 0.00000 0.00004 0.00004 0.00330 D24 -3.13608 0.00000 0.00000 0.00002 0.00002 -3.13606 D25 3.11706 0.00000 0.00000 0.00007 0.00007 3.11714 D26 -0.02227 0.00000 0.00000 0.00005 0.00005 -0.02222 D27 -0.23537 -0.00001 0.00000 0.00053 0.00053 -0.23484 D28 1.89634 0.00000 0.00000 0.00068 0.00068 1.89702 D29 -2.25571 0.00000 0.00000 0.00063 0.00063 -2.25507 D30 2.93531 -0.00001 0.00000 0.00050 0.00050 2.93580 D31 -1.21617 0.00000 0.00000 0.00064 0.00064 -1.21553 D32 0.91497 0.00000 0.00000 0.00060 0.00060 0.91557 D33 -0.00337 0.00000 0.00000 -0.00003 -0.00003 -0.00340 D34 3.14089 0.00000 0.00000 -0.00003 -0.00003 3.14086 D35 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D36 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D37 0.88445 0.00000 0.00000 -0.00009 -0.00009 0.88435 D38 -1.06446 0.00000 0.00000 -0.00008 -0.00008 -1.06454 D39 0.84803 0.00000 0.00000 -0.00047 -0.00047 0.84757 D40 -1.30869 -0.00001 0.00000 -0.00059 -0.00059 -1.30928 D41 2.96346 -0.00001 0.00000 -0.00058 -0.00058 2.96287 D42 0.79591 0.00001 0.00000 0.00055 0.00055 0.79646 D43 -1.32445 0.00001 0.00000 0.00050 0.00050 -1.32395 D44 2.96088 0.00000 0.00000 0.00044 0.00044 2.96132 D45 -1.18447 0.00000 0.00000 0.00052 0.00052 -1.18395 D46 2.97836 0.00000 0.00000 0.00047 0.00047 2.97883 D47 0.98050 0.00000 0.00000 0.00041 0.00041 0.98091 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001699 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.104867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6872 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4272 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.074 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0224 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8188 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6186 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1997 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8602 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9298 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5347 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7589 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6857 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8266 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6633 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.51 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.116 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1672 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.8082 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.7992 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2059 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5845 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6758 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5087 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8373 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8471 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1955 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.375 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.7011 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6289 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9492 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4265 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6086 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1983 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0128 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.839 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1051 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9526 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7737 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8735 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8329 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.3004 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0922 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3811 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8984 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8127 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 158.0225 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7248 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2553 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1562 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0966 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9234 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1868 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6839 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5946 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.276 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4855 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6523 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2426 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.1808 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6815 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4237 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1931 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9595 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6778 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1696 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6751 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9891 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.5888 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -74.9826 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.7936 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.6023 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8853 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6459 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.8651 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6474 -DE/DX = 0.0 ! ! 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0.00000030,0.00000349,-0.00000249,-0.00000077,-0.00000045,0.00000056,0 .,0.00000013,0.00000052,0.00000001,0.00000024,-0.00000057,0.00000016,0 .00000009,-0.00000059,0.00000797,-0.00003183,-0.00000360,0.00001107,-0 .00000824,0.00001859,0.00000173,0.00000101,-0.00000591,-0.00002618,0.0 0001575,0.00000797,0.00000511,-0.00000313,-0.00000081,-0.00000555,0.00 000880,-0.00000510,0.00001452,0.00000897,-0.00000910,-0.00000026,0.000 00272,-0.00000468,0.00000261,0.00000030,0.00000183|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:11:57 2017.