Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12548. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.46645 -1.57744 0. C -3.02067 -1.57744 0. C -2.32198 -0.387 0. C -3.04848 0.81549 0.00013 C -4.43844 0.81549 0.00025 C -5.16499 -0.38697 0.00025 C -4.89345 -2.97116 -0.00023 C -2.50836 -2.87692 0.056 H -1.22319 -0.37046 -0.00015 H -2.50251 1.77073 0.00015 H -4.98444 1.7707 0.00049 H -6.26375 -0.37027 0.00045 H -5.47615 -3.1705 0.87477 H -1.85708 -3.06121 0.88472 S -3.87098 -3.90558 -0.12606 O -4.17264 -4.81438 -1.49427 O -3.75608 -4.91558 1.19893 H -5.37801 -3.27057 -0.90602 H -1.87166 -3.01523 -0.79275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.3979 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.3908 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.717 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.4984 estimate D2E/DX2 ! ! A6 A(3,2,8) 128.0381 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 115.2793 estimate D2E/DX2 ! ! A21 A(1,7,18) 113.5996 estimate D2E/DX2 ! ! A22 A(13,7,15) 110.4362 estimate D2E/DX2 ! ! A23 A(13,7,18) 113.1732 estimate D2E/DX2 ! ! A24 A(15,7,18) 93.9182 estimate D2E/DX2 ! ! A25 A(2,8,14) 114.4687 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1783 estimate D2E/DX2 ! ! A27 A(2,8,19) 107.8455 estimate D2E/DX2 ! ! A28 A(14,8,15) 117.5153 estimate D2E/DX2 ! ! A29 A(14,8,19) 103.292 estimate D2E/DX2 ! ! A30 A(15,8,19) 108.1 estimate D2E/DX2 ! ! A31 A(7,15,8) 99.8648 estimate D2E/DX2 ! ! A32 A(7,15,16) 107.8748 estimate D2E/DX2 ! ! A33 A(7,15,17) 112.6516 estimate D2E/DX2 ! ! A34 A(8,15,16) 123.7973 estimate D2E/DX2 ! ! A35 A(8,15,17) 102.9208 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 177.5201 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -2.4772 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -5.735 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -112.5203 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 174.2681 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 67.4828 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -177.0784 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 2.9246 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -122.6491 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 7.8451 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 123.0284 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 54.6485 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -174.8573 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -59.674 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 9.5641 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -120.9264 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 118.1362 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -115.4873 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 114.0222 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -6.9152 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 127.9967 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -2.4938 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -123.4312 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -10.4194 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 109.0065 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -126.5842 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 118.2787 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -122.2953 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 2.1139 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -125.4264 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -6.0005 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 118.4088 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.466448 -1.577437 0.000000 2 6 0 -3.020669 -1.577437 0.000000 3 6 0 -2.321981 -0.386997 0.000000 4 6 0 -3.048476 0.815491 0.000130 5 6 0 -4.438439 0.815490 0.000247 6 6 0 -5.164989 -0.386975 0.000252 7 6 0 -4.893452 -2.971156 -0.000230 8 6 0 -2.508358 -2.876918 0.056004 9 1 0 -1.223194 -0.370464 -0.000147 10 1 0 -2.502509 1.770733 0.000150 11 1 0 -4.984444 1.770699 0.000485 12 1 0 -6.263751 -0.370273 0.000454 13 1 0 -5.476150 -3.170497 0.874771 14 1 0 -1.857082 -3.061212 0.884723 15 16 0 -3.870980 -3.905579 -0.126059 16 8 0 -4.172638 -4.814376 -1.494266 17 8 0 -3.756077 -4.915582 1.198929 18 1 0 -5.378009 -3.270570 -0.906020 19 1 0 -1.871665 -3.015233 -0.792755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.350724 1.397945 2.497514 3.732122 4.166797 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.129396 2.082849 2.854871 4.150994 4.740730 15 S 2.406392 2.481767 3.846519 4.793844 4.756728 16 O 3.577279 3.746683 5.025877 5.932315 5.830918 17 O 3.617357 3.622356 4.899198 5.897713 5.894713 18 H 2.125680 3.040497 4.298276 4.789961 4.289522 19 H 3.070606 2.003978 2.781882 4.085095 4.678848 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.641513 2.387618 0.000000 9 H 3.941830 4.498266 2.817288 0.000000 10 H 3.427025 5.310567 4.647990 2.494268 0.000000 11 H 2.165214 4.742728 5.266349 4.328000 2.481935 12 H 1.098889 2.939781 4.515455 5.040557 4.327915 13 H 2.934212 1.070000 3.092630 5.166555 5.832945 14 H 4.344662 3.163985 1.070000 2.902573 4.954466 15 S 3.751132 1.390838 1.716983 4.418559 5.840305 16 O 4.777052 2.479753 2.987793 5.538949 6.956024 17 O 4.891844 2.551940 2.649384 5.339604 6.907627 18 H 3.030153 1.070000 3.052106 5.147204 5.874043 19 H 4.287492 3.124298 1.070000 2.836114 4.892048 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.823198 5.238494 3.620732 0.000000 15 S 5.785841 4.270802 2.029428 2.406329 0.000000 16 O 6.801215 5.133906 3.164462 3.754327 1.670000 17 O 6.903007 5.327720 2.471649 2.672751 1.670000 18 H 5.137221 3.165116 1.786299 3.955694 1.811826 19 H 5.764007 5.188007 3.974552 1.678171 2.287895 16 17 18 19 16 O 0.000000 17 O 2.727099 0.000000 18 H 2.045064 3.125306 0.000000 19 H 3.003916 3.336037 3.517453 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 0.651569 -0.694848 -0.099732 2 6 0 0.719851 0.741645 0.048937 3 6 0 1.941568 1.376794 0.145398 4 6 0 3.108011 0.595329 0.095427 5 6 0 3.042367 -0.785695 -0.047619 6 6 0 1.807326 -1.447929 -0.147199 7 6 0 -0.760308 -1.049997 -0.172230 8 6 0 -0.552120 1.320823 0.019054 9 1 0 2.009968 2.467688 0.258875 10 1 0 4.087658 1.090406 0.171301 11 1 0 3.970415 -1.375552 -0.084250 12 1 0 1.772116 -2.540442 -0.260040 13 1 0 -0.964441 -1.530072 -1.106446 14 1 0 -0.684136 2.061342 -0.741933 15 16 0 -1.648319 -0.000537 0.038724 16 8 0 -2.605136 -0.394330 1.349574 17 8 0 -2.617455 0.298486 -1.288024 18 1 0 -1.105404 -1.608712 0.672546 19 1 0 -0.681932 1.873965 0.925742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5430960 0.6819491 0.6165838 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 343.0858591611 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=1902639. 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) = 0.117279276819 A.U. after 22 cycles NFock= 21 Conv=0.45D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.29214 -1.13534 -1.06098 -1.00046 -0.95668 Alpha occ. eigenvalues -- -0.90899 -0.89034 -0.82071 -0.79329 -0.74947 Alpha occ. eigenvalues -- -0.67910 -0.67715 -0.63280 -0.60481 -0.59920 Alpha occ. eigenvalues -- -0.57507 -0.55828 -0.54756 -0.51916 -0.51167 Alpha occ. eigenvalues -- -0.49577 -0.47777 -0.47557 -0.39859 -0.38495 Alpha occ. eigenvalues -- -0.38232 -0.38088 -0.36215 -0.35704 Alpha virt. eigenvalues -- -0.03249 -0.02734 0.01505 0.05183 0.05471 Alpha virt. eigenvalues -- 0.08193 0.09513 0.10629 0.11724 0.12488 Alpha virt. eigenvalues -- 0.12766 0.13711 0.14018 0.14281 0.15098 Alpha virt. eigenvalues -- 0.15441 0.15817 0.16721 0.17699 0.18752 Alpha virt. eigenvalues -- 0.19029 0.19178 0.19936 0.27227 0.27430 Alpha virt. eigenvalues -- 0.28629 0.29029 0.29687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.928333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.947288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170590 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.115576 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143313 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146464 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 5.012734 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.838100 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832170 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842235 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839043 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832010 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.677155 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.734949 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.463336 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.005453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.026727 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.678174 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.766348 Mulliken charges: 1 1 C 0.071667 2 C 0.052712 3 C -0.170590 4 C -0.115576 5 C -0.143313 6 C -0.146464 7 C -1.012734 8 C -0.838100 9 H 0.167830 10 H 0.157765 11 H 0.160957 12 H 0.167990 13 H 0.322845 14 H 0.265051 15 S 2.536664 16 O -1.005453 17 O -1.026727 18 H 0.321826 19 H 0.233652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071667 2 C 0.052712 3 C -0.002760 4 C 0.042189 5 C 0.017644 6 C 0.021525 7 C -0.368064 8 C -0.339397 15 S 2.536664 16 O -1.005453 17 O -1.026727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.8349 Y= -0.1372 Z= 0.6119 Tot= 9.8549 N-N= 3.430858591611D+02 E-N=-6.131647266836D+02 KE=-3.431600670398D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024195543 0.053127172 -0.000396407 2 6 -0.036710602 0.080090257 0.008950599 3 6 0.006074372 0.006918083 -0.000559794 4 6 0.001828568 0.008154229 -0.000757926 5 6 -0.001248486 0.007722333 -0.000024139 6 6 -0.009845533 -0.004969600 -0.000511729 7 6 -0.210897070 0.174912329 0.023423426 8 6 0.041415525 -0.051745716 -0.032198933 9 1 -0.004748174 -0.000160382 0.000399076 10 1 -0.002078287 -0.003652641 0.000077971 11 1 0.001941272 -0.003994082 0.000111371 12 1 0.004387127 -0.000197942 0.000060381 13 1 -0.044894743 0.001385865 0.036443684 14 1 0.012283562 -0.009789215 0.023794908 15 16 0.234019952 -0.408256370 0.021583862 16 8 0.035694984 0.072947047 0.088629918 17 8 -0.008161103 0.073889155 -0.096743240 18 1 -0.073687418 0.011571906 -0.050429539 19 1 0.030430513 -0.007952427 -0.021853488 ------------------------------------------------------------------- Cartesian Forces: Max 0.408256370 RMS 0.079216704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.361742293 RMS 0.043092729 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01650 0.01783 0.02019 0.02087 0.02128 Eigenvalues --- 0.02133 0.02188 0.02224 0.02242 0.02969 Eigenvalues --- 0.04923 0.05683 0.06655 0.07401 0.07468 Eigenvalues --- 0.08894 0.09488 0.09968 0.11058 0.11738 Eigenvalues --- 0.12992 0.15458 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22568 0.23416 0.23933 Eigenvalues --- 0.24616 0.32298 0.33654 0.33655 0.33803 Eigenvalues --- 0.33805 0.35886 0.36051 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39757 0.39757 0.41996 Eigenvalues --- 0.43675 0.44200 0.46218 0.47674 0.48700 Eigenvalues --- 1.19621 RFO step: Lambda=-2.11895985D-01 EMin= 1.64957483D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.04106172 RMS(Int)= 0.00083129 Iteration 2 RMS(Cart)= 0.00088053 RMS(Int)= 0.00033188 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00033187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.02924 0.00000 0.01202 0.01193 2.74405 R2 2.60834 0.00177 0.00000 0.00127 0.00127 2.60961 R3 2.75459 0.05201 0.00000 0.05947 0.05954 2.81413 R4 2.60845 0.01231 0.00000 0.00914 0.00912 2.61757 R5 2.64173 0.11769 0.00000 0.08936 0.08926 2.73099 R6 2.65490 0.00335 0.00000 0.00325 0.00326 2.65816 R7 2.07664 -0.00475 0.00000 -0.00511 -0.00511 2.07153 R8 2.62665 -0.00263 0.00000 -0.00079 -0.00077 2.62588 R9 2.07919 -0.00420 0.00000 -0.00453 -0.00453 2.07465 R10 2.65491 0.00147 0.00000 0.00264 0.00266 2.65757 R11 2.07917 -0.00443 0.00000 -0.00478 -0.00478 2.07439 R12 2.07660 -0.00439 0.00000 -0.00472 -0.00472 2.07188 R13 2.02201 0.05399 0.00000 0.05468 0.05468 2.07668 R14 2.62830 0.36174 0.00000 0.15125 0.15139 2.77969 R15 2.02201 0.07282 0.00000 0.07374 0.07374 2.09575 R16 2.02201 0.02759 0.00000 0.02794 0.02794 2.04995 R17 3.24463 0.03576 0.00000 0.04306 0.04302 3.28765 R18 2.02201 0.03647 0.00000 0.03693 0.03693 2.05894 R19 3.15584 -0.11876 0.00000 -0.11527 -0.11527 3.04057 R20 3.15584 -0.12201 0.00000 -0.11842 -0.11842 3.03742 A1 2.10144 0.00062 0.00000 0.00034 0.00034 2.10178 A2 1.86809 0.02683 0.00000 0.02463 0.02452 1.89261 A3 2.31365 -0.02746 0.00000 -0.02497 -0.02487 2.28879 A4 2.10154 -0.01625 0.00000 -0.00904 -0.00895 2.09259 A5 1.94601 0.03816 0.00000 0.01328 0.01302 1.95904 A6 2.23469 -0.02193 0.00000 -0.00425 -0.00409 2.23059 A7 2.06738 0.00950 0.00000 0.00635 0.00630 2.07368 A8 2.11658 -0.00484 0.00000 -0.00332 -0.00330 2.11329 A9 2.09922 -0.00466 0.00000 -0.00303 -0.00300 2.09622 A10 2.11427 0.00094 0.00000 -0.00096 -0.00097 2.11330 A11 2.07888 -0.00048 0.00000 0.00047 0.00047 2.07935 A12 2.09003 -0.00046 0.00000 0.00049 0.00050 2.09053 A13 2.11431 -0.00034 0.00000 -0.00103 -0.00103 2.11328 A14 2.09008 0.00048 0.00000 0.00101 0.00101 2.09108 A15 2.07880 -0.00014 0.00000 0.00003 0.00003 2.07882 A16 2.06743 0.00553 0.00000 0.00434 0.00431 2.07174 A17 2.11664 -0.00290 0.00000 -0.00238 -0.00237 2.11427 A18 2.09911 -0.00263 0.00000 -0.00195 -0.00194 2.09718 A19 1.91508 0.00909 0.00000 -0.00652 -0.00651 1.90858 A20 2.01200 -0.05460 0.00000 -0.03675 -0.03626 1.97574 A21 1.98269 -0.01364 0.00000 -0.03173 -0.03112 1.95156 A22 1.92747 0.02440 0.00000 0.02851 0.02808 1.95555 A23 1.97525 -0.01860 0.00000 -0.02995 -0.03243 1.94282 A24 1.63918 0.05676 0.00000 0.08606 0.08548 1.72467 A25 1.99786 -0.00605 0.00000 0.00024 0.00021 1.99806 A26 1.83571 0.01009 0.00000 -0.00543 -0.00574 1.82997 A27 1.88226 0.00508 0.00000 0.01496 0.01499 1.89725 A28 2.05103 -0.00681 0.00000 -0.01293 -0.01307 2.03796 A29 1.80279 -0.00087 0.00000 -0.00546 -0.00546 1.79733 A30 1.88670 -0.00072 0.00000 0.01253 0.01277 1.89947 A31 1.74297 -0.01860 0.00000 0.00870 0.00865 1.75162 A32 1.88277 0.01339 0.00000 0.00684 0.00679 1.88956 A33 1.96614 0.00798 0.00000 0.00469 0.00458 1.97072 A34 2.16067 -0.01528 0.00000 -0.03732 -0.03730 2.12337 A35 1.79631 0.01121 0.00000 0.00891 0.00886 1.80517 A36 1.91063 0.00130 0.00000 0.00923 0.00915 1.91979 D1 -0.00021 0.00301 0.00000 0.00052 0.00034 0.00013 D2 3.09831 0.00195 0.00000 0.00009 -0.00014 3.09817 D3 3.14143 0.00427 0.00000 0.00181 0.00160 -3.14016 D4 -0.04324 0.00321 0.00000 0.00138 0.00112 -0.04212 D5 0.00021 -0.00165 0.00000 0.00029 0.00040 0.00061 D6 -3.14138 -0.00028 0.00000 0.00052 0.00054 -3.14084 D7 -3.14144 -0.00328 0.00000 -0.00138 -0.00119 3.14056 D8 0.00015 -0.00191 0.00000 -0.00115 -0.00104 -0.00089 D9 2.08888 0.00910 0.00000 0.02238 0.02218 2.11106 D10 -0.10010 0.01092 0.00000 0.01780 0.01749 -0.08261 D11 -1.96385 -0.01924 0.00000 -0.04859 -0.04840 -2.01225 D12 -1.05266 0.01057 0.00000 0.02388 0.02362 -1.02904 D13 3.04155 0.01239 0.00000 0.01931 0.01893 3.06048 D14 1.17780 -0.01777 0.00000 -0.04708 -0.04696 1.13083 D15 0.00011 -0.00235 0.00000 -0.00108 -0.00096 -0.00086 D16 -3.14144 -0.00094 0.00000 -0.00072 -0.00069 3.14106 D17 -3.09060 -0.00274 0.00000 -0.00101 -0.00082 -3.09142 D18 0.05104 -0.00133 0.00000 -0.00065 -0.00055 0.05049 D19 -2.14063 0.00670 0.00000 0.01131 0.01127 -2.12936 D20 0.13692 0.00153 0.00000 -0.01019 -0.01050 0.12642 D21 2.14725 0.00788 0.00000 0.00826 0.00817 2.15542 D22 0.95380 0.00590 0.00000 0.01074 0.01065 0.96445 D23 -3.05184 0.00073 0.00000 -0.01076 -0.01112 -3.06296 D24 -1.04151 0.00708 0.00000 0.00769 0.00754 -1.03397 D25 -0.00001 0.00046 0.00000 0.00087 0.00087 0.00086 D26 3.14157 0.00076 0.00000 0.00026 0.00022 -3.14139 D27 3.14153 -0.00094 0.00000 0.00052 0.00060 -3.14105 D28 -0.00007 -0.00064 0.00000 -0.00009 -0.00005 -0.00012 D29 0.00001 0.00088 0.00000 -0.00008 -0.00013 -0.00012 D30 3.14145 0.00000 0.00000 -0.00063 -0.00065 3.14080 D31 -3.14157 0.00057 0.00000 0.00054 0.00052 -3.14105 D32 -0.00013 -0.00030 0.00000 -0.00002 0.00001 -0.00013 D33 -0.00011 -0.00025 0.00000 -0.00050 -0.00050 -0.00061 D34 3.14148 -0.00160 0.00000 -0.00074 -0.00065 3.14083 D35 -3.14155 0.00062 0.00000 0.00005 0.00001 -3.14154 D36 0.00004 -0.00073 0.00000 -0.00019 -0.00014 -0.00010 D37 0.16693 -0.01175 0.00000 -0.02197 -0.02180 0.14513 D38 -2.11056 0.00996 0.00000 0.01309 0.01332 -2.09724 D39 2.06187 -0.00577 0.00000 -0.00603 -0.00584 2.05602 D40 -2.01563 -0.00159 0.00000 -0.00813 -0.00752 -2.02315 D41 1.99006 0.02012 0.00000 0.02694 0.02760 2.01766 D42 -0.12069 0.00439 0.00000 0.00781 0.00844 -0.11225 D43 2.23396 -0.01313 0.00000 -0.02147 -0.02234 2.21162 D44 -0.04353 0.00858 0.00000 0.01359 0.01278 -0.03075 D45 -2.15428 -0.00715 0.00000 -0.00554 -0.00639 -2.16067 D46 -0.18185 0.01189 0.00000 0.02021 0.02027 -0.16159 D47 1.90252 0.00482 0.00000 0.01532 0.01537 1.91789 D48 -2.20931 0.00626 0.00000 0.00949 0.00952 -2.19980 D49 2.06435 0.00737 0.00000 0.00583 0.00583 2.07018 D50 -2.13446 0.00030 0.00000 0.00095 0.00093 -2.13352 D51 0.03689 0.00174 0.00000 -0.00488 -0.00492 0.03198 D52 -2.18910 0.00148 0.00000 0.00007 0.00006 -2.18904 D53 -0.10473 -0.00559 0.00000 -0.00482 -0.00484 -0.10956 D54 2.06662 -0.00415 0.00000 -0.01065 -0.01069 2.05593 Item Value Threshold Converged? Maximum Force 0.361742 0.000450 NO RMS Force 0.043093 0.000300 NO Maximum Displacement 0.216080 0.001800 NO RMS Displacement 0.041029 0.001200 NO Predicted change in Energy=-9.883177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.467841 -1.567771 -0.001107 2 6 0 -3.015759 -1.570827 -0.004732 3 6 0 -2.322818 -0.371456 -0.003908 4 6 0 -3.050854 0.832112 -0.000591 5 6 0 -4.440403 0.830010 0.002864 6 6 0 -5.164616 -0.375506 0.003009 7 6 0 -4.941827 -2.979496 -0.000903 8 6 0 -2.471348 -2.908449 0.049306 9 1 0 -1.226802 -0.351077 -0.006096 10 1 0 -2.507041 1.785822 -0.000117 11 1 0 -4.987545 1.781646 0.006169 12 1 0 -6.260884 -0.359511 0.006482 13 1 0 -5.561095 -3.155606 0.889684 14 1 0 -1.815179 -3.092961 0.893200 15 16 0 -3.849258 -3.957641 -0.115864 16 8 0 -4.091629 -4.830372 -1.445706 17 8 0 -3.737696 -4.924480 1.163313 18 1 0 -5.492353 -3.229551 -0.930595 19 1 0 -1.814364 -3.053176 -0.807741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452090 0.000000 3 C 2.456075 1.385157 0.000000 4 C 2.786987 2.403199 1.406636 0.000000 5 C 2.397942 2.791717 2.434694 1.389555 0.000000 6 C 1.380945 2.458951 2.841810 2.434409 1.406326 7 C 1.489171 2.386232 3.696092 4.254896 3.842367 8 C 2.405399 1.445177 2.541894 3.785514 4.225567 9 H 3.461894 2.165216 1.096207 2.174197 3.423781 10 H 3.884755 3.394983 2.165133 1.097859 2.156727 11 H 3.389504 3.889362 3.425891 2.156950 1.097719 12 H 2.162163 3.463848 3.938098 3.424078 2.174656 13 H 2.123660 3.128936 4.363077 4.795393 4.234092 14 H 3.187885 2.136485 2.910170 4.210933 4.803561 15 S 2.471294 2.530603 3.899138 4.857209 4.825470 16 O 3.587892 3.722706 5.008933 5.935933 5.853198 17 O 3.627187 3.623881 4.908596 5.913103 5.912242 18 H 2.162194 3.121235 4.367312 4.829383 4.296276 19 H 3.146113 2.070153 2.845399 4.156425 4.757342 6 7 8 9 10 6 C 0.000000 7 C 2.613507 0.000000 8 C 3.697518 2.472011 0.000000 9 H 3.937900 4.550828 2.844665 0.000000 10 H 3.425500 5.351303 4.694667 2.491061 0.000000 11 H 2.164409 4.761367 5.322603 4.323407 2.480515 12 H 1.096390 2.933307 4.567220 5.034105 4.323636 13 H 2.944884 1.098933 3.211520 5.239647 5.876793 14 H 4.404059 3.253956 1.084786 2.944970 5.007915 15 S 3.817852 1.470949 1.739748 4.460564 5.899349 16 O 4.805821 2.497205 2.924749 5.508521 6.955190 17 O 4.906687 2.566767 2.628503 5.346787 6.920711 18 H 3.020696 1.109023 3.192144 5.228311 5.910317 19 H 4.364794 3.230703 1.089543 2.879098 4.954590 11 12 13 14 15 11 H 0.000000 12 H 2.491174 0.000000 13 H 5.048367 3.014614 0.000000 14 H 5.883241 5.293610 3.746442 0.000000 15 S 5.852351 4.333295 2.141208 2.429684 0.000000 16 O 6.828572 5.177172 3.227727 3.697473 1.609000 17 O 6.919049 5.342629 2.555108 2.668988 1.607332 18 H 5.122934 3.115426 1.823077 4.106884 1.973236 19 H 5.840123 5.262160 4.114576 1.701407 2.331855 16 17 18 19 16 O 0.000000 17 O 2.634597 0.000000 18 H 2.188606 3.214974 0.000000 19 H 2.958270 3.329570 3.684264 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 0.676996 -0.703196 -0.080739 2 6 0 0.726923 0.743274 0.036711 3 6 0 1.950495 1.387749 0.115350 4 6 0 3.126389 0.616609 0.080131 5 6 0 3.073590 -0.767379 -0.032353 6 6 0 1.842759 -1.442697 -0.114539 7 6 0 -0.750702 -1.121325 -0.147672 8 6 0 -0.588240 1.341063 -0.002445 9 1 0 2.010857 2.478703 0.203929 10 1 0 4.099075 1.121895 0.142278 11 1 0 4.004402 -1.348657 -0.058645 12 1 0 1.818757 -2.535196 -0.203657 13 1 0 -0.928027 -1.662415 -1.087582 14 1 0 -0.728462 2.067323 -0.795945 15 16 0 -1.690729 -0.004316 0.032134 16 8 0 -2.603213 -0.315551 1.320307 17 8 0 -2.622051 0.243119 -1.254307 18 1 0 -1.042818 -1.732353 0.730533 19 1 0 -0.729266 1.934618 0.900278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5487869 0.6740332 0.6060576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5647921158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013910 0.000037 -0.002774 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.142000799620E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0004 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 0.025897246 0.018442400 -0.000352537 2 6 -0.026920104 0.038159972 0.008858567 3 6 0.002389812 -0.000622456 -0.000554681 4 6 0.001405675 0.005246873 -0.000673806 5 6 -0.000840890 0.005587580 0.000011182 6 6 -0.007002360 -0.006055726 -0.000505912 7 6 -0.145031965 0.123963085 0.006097638 8 6 0.020127246 -0.016983644 -0.032025097 9 1 -0.003619950 -0.000350987 0.000354096 10 1 -0.001472714 -0.002941429 0.000052357 11 1 0.001401938 -0.003073198 0.000081045 12 1 0.003357088 -0.000155576 0.000043689 13 1 -0.025207021 0.002686030 0.015228715 14 1 0.004771508 -0.005400605 0.014704277 15 16 0.155798779 -0.290648313 0.021781097 16 8 0.026874301 0.062573349 0.072662477 17 8 -0.007658087 0.060092326 -0.076566330 18 1 -0.042508179 0.013215898 -0.018197012 19 1 0.018237677 -0.003735578 -0.010999767 ------------------------------------------------------------------- Cartesian Forces: Max 0.290648313 RMS 0.055286427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.235217442 RMS 0.028342404 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-9.88D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4847D-01 Trust test= 1.04D+00 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07280543 RMS(Int)= 0.01097606 Iteration 2 RMS(Cart)= 0.01328775 RMS(Int)= 0.00183218 Iteration 3 RMS(Cart)= 0.00005769 RMS(Int)= 0.00183168 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00183168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74405 0.00833 0.02385 0.00000 0.02334 2.76739 R2 2.60961 -0.00097 0.00253 0.00000 0.00246 2.61207 R3 2.81413 0.01703 0.11908 0.00000 0.11926 2.93338 R4 2.61757 0.00241 0.01824 0.00000 0.01815 2.63571 R5 2.73099 0.05477 0.17851 0.00000 0.17814 2.90913 R6 2.65816 0.00130 0.00652 0.00000 0.00659 2.66475 R7 2.07153 -0.00363 -0.01022 0.00000 -0.01022 2.06131 R8 2.62588 -0.00256 -0.00154 0.00000 -0.00138 2.62450 R9 2.07465 -0.00328 -0.00907 0.00000 -0.00907 2.06559 R10 2.65757 0.00050 0.00532 0.00000 0.00542 2.66299 R11 2.07439 -0.00336 -0.00956 0.00000 -0.00956 2.06483 R12 2.07188 -0.00336 -0.00944 0.00000 -0.00944 2.06243 R13 2.07668 0.02612 0.10935 0.00000 0.10935 2.18603 R14 2.77969 0.23522 0.30278 0.00000 0.30334 3.08303 R15 2.09575 0.03338 0.14749 0.00000 0.14749 2.24323 R16 2.04995 0.01524 0.05588 0.00000 0.05588 2.10583 R17 3.28765 0.01768 0.08604 0.00000 0.08598 3.37362 R18 2.05894 0.02015 0.07386 0.00000 0.07386 2.13280 R19 3.04057 -0.09804 -0.23054 0.00000 -0.23054 2.81003 R20 3.03742 -0.09761 -0.23685 0.00000 -0.23685 2.80057 A1 2.10178 0.00134 0.00069 0.00000 0.00079 2.10257 A2 1.89261 0.02076 0.04904 0.00000 0.04808 1.94070 A3 2.28879 -0.02210 -0.04973 0.00000 -0.04888 2.23991 A4 2.09259 -0.00843 -0.01790 0.00000 -0.01745 2.07514 A5 1.95904 0.02607 0.02605 0.00000 0.02464 1.98367 A6 2.23059 -0.01766 -0.00819 0.00000 -0.00724 2.22336 A7 2.07368 0.00627 0.01260 0.00000 0.01231 2.08599 A8 2.11329 -0.00343 -0.00659 0.00000 -0.00645 2.10684 A9 2.09622 -0.00284 -0.00601 0.00000 -0.00586 2.09036 A10 2.11330 -0.00060 -0.00194 0.00000 -0.00197 2.11133 A11 2.07935 0.00012 0.00094 0.00000 0.00096 2.08031 A12 2.09053 0.00048 0.00099 0.00000 0.00101 2.09154 A13 2.11328 -0.00177 -0.00207 0.00000 -0.00207 2.11121 A14 2.09108 0.00121 0.00201 0.00000 0.00202 2.09310 A15 2.07882 0.00056 0.00005 0.00000 0.00005 2.07888 A16 2.07174 0.00319 0.00861 0.00000 0.00838 2.08012 A17 2.11427 -0.00170 -0.00474 0.00000 -0.00462 2.10965 A18 2.09718 -0.00148 -0.00387 0.00000 -0.00376 2.09342 A19 1.90858 0.00777 -0.01301 0.00000 -0.01226 1.89631 A20 1.97574 -0.03715 -0.07252 0.00000 -0.06931 1.90643 A21 1.95156 -0.00721 -0.06225 0.00000 -0.05803 1.89353 A22 1.95555 0.01525 0.05615 0.00000 0.05264 2.00819 A23 1.94282 -0.01522 -0.06486 0.00000 -0.07816 1.86466 A24 1.72467 0.03760 0.17097 0.00000 0.16694 1.89160 A25 1.99806 -0.00480 0.00042 0.00000 0.00017 1.99823 A26 1.82997 0.00696 -0.01148 0.00000 -0.01323 1.81674 A27 1.89725 0.00320 0.02998 0.00000 0.03011 1.92736 A28 2.03796 -0.00570 -0.02613 0.00000 -0.02691 2.01105 A29 1.79733 -0.00011 -0.01091 0.00000 -0.01086 1.78647 A30 1.89947 0.00096 0.02554 0.00000 0.02690 1.92637 A31 1.75162 -0.01523 0.01729 0.00000 0.01672 1.76834 A32 1.88956 0.01038 0.01358 0.00000 0.01347 1.90303 A33 1.97072 0.00486 0.00916 0.00000 0.00855 1.97928 A34 2.12337 -0.01337 -0.07460 0.00000 -0.07446 2.04891 A35 1.80517 0.01000 0.01772 0.00000 0.01753 1.82270 A36 1.91979 0.00261 0.01831 0.00000 0.01782 1.93761 D1 0.00013 0.00176 0.00068 0.00000 -0.00029 -0.00016 D2 3.09817 0.00106 -0.00028 0.00000 -0.00154 3.09663 D3 -3.14016 0.00247 0.00320 0.00000 0.00205 -3.13811 D4 -0.04212 0.00177 0.00223 0.00000 0.00079 -0.04133 D5 0.00061 -0.00096 0.00079 0.00000 0.00140 0.00201 D6 -3.14084 -0.00018 0.00109 0.00000 0.00122 -3.13962 D7 3.14056 -0.00181 -0.00237 0.00000 -0.00128 3.13928 D8 -0.00089 -0.00103 -0.00207 0.00000 -0.00146 -0.00235 D9 2.11106 0.00599 0.04437 0.00000 0.04297 2.15403 D10 -0.08261 0.00737 0.03498 0.00000 0.03328 -0.04933 D11 -2.01225 -0.01290 -0.09680 0.00000 -0.09581 -2.10806 D12 -1.02904 0.00678 0.04724 0.00000 0.04548 -0.98356 D13 3.06048 0.00815 0.03785 0.00000 0.03579 3.09626 D14 1.13083 -0.01211 -0.09393 0.00000 -0.09330 1.03753 D15 -0.00086 -0.00140 -0.00192 0.00000 -0.00127 -0.00213 D16 3.14106 -0.00055 -0.00138 0.00000 -0.00120 3.13986 D17 -3.09142 -0.00182 -0.00165 0.00000 -0.00063 -3.09206 D18 0.05049 -0.00097 -0.00110 0.00000 -0.00057 0.04993 D19 -2.12936 0.00470 0.02255 0.00000 0.02236 -2.10700 D20 0.12642 -0.00060 -0.02100 0.00000 -0.02265 0.10377 D21 2.15542 0.00553 0.01633 0.00000 0.01585 2.17126 D22 0.96445 0.00435 0.02130 0.00000 0.02077 0.98522 D23 -3.06296 -0.00094 -0.02224 0.00000 -0.02424 -3.08720 D24 -1.03397 0.00518 0.01508 0.00000 0.01426 -1.01971 D25 0.00086 0.00032 0.00174 0.00000 0.00173 0.00260 D26 -3.14139 0.00046 0.00044 0.00000 0.00022 -3.14117 D27 -3.14105 -0.00052 0.00120 0.00000 0.00166 -3.13939 D28 -0.00012 -0.00038 -0.00010 0.00000 0.00015 0.00003 D29 -0.00012 0.00048 -0.00027 0.00000 -0.00060 -0.00072 D30 3.14080 -0.00003 -0.00129 0.00000 -0.00138 3.13942 D31 -3.14105 0.00034 0.00104 0.00000 0.00093 -3.14012 D32 -0.00013 -0.00017 0.00001 0.00000 0.00014 0.00002 D33 -0.00061 -0.00013 -0.00100 0.00000 -0.00098 -0.00160 D34 3.14083 -0.00091 -0.00130 0.00000 -0.00080 3.14003 D35 -3.14154 0.00037 0.00002 0.00000 -0.00020 3.14144 D36 -0.00010 -0.00041 -0.00028 0.00000 -0.00002 -0.00012 D37 0.14513 -0.00915 -0.04359 0.00000 -0.04268 0.10245 D38 -2.09724 0.00989 0.02664 0.00000 0.02793 -2.06931 D39 2.05602 -0.00392 -0.01168 0.00000 -0.01064 2.04538 D40 -2.02315 -0.00263 -0.01503 0.00000 -0.01209 -2.03524 D41 2.01766 0.01641 0.05520 0.00000 0.05853 2.07619 D42 -0.11225 0.00261 0.01688 0.00000 0.01995 -0.09230 D43 2.21162 -0.01122 -0.04468 0.00000 -0.04923 2.16239 D44 -0.03075 0.00782 0.02556 0.00000 0.02138 -0.00936 D45 -2.16067 -0.00598 -0.01277 0.00000 -0.01719 -2.17786 D46 -0.16159 0.00916 0.04053 0.00000 0.04076 -0.12083 D47 1.91789 0.00295 0.03074 0.00000 0.03086 1.94875 D48 -2.19980 0.00615 0.01903 0.00000 0.01909 -2.18070 D49 2.07018 0.00448 0.01166 0.00000 0.01171 2.08189 D50 -2.13352 -0.00173 0.00187 0.00000 0.00181 -2.13171 D51 0.03198 0.00147 -0.00984 0.00000 -0.00995 0.02202 D52 -2.18904 0.00148 0.00012 0.00000 0.00005 -2.18900 D53 -0.10956 -0.00474 -0.00967 0.00000 -0.00985 -0.11941 D54 2.05593 -0.00153 -0.02138 0.00000 -0.02161 2.03432 Item Value Threshold Converged? Maximum Force 0.235217 0.000450 NO RMS Force 0.028342 0.000300 NO Maximum Displacement 0.427095 0.001800 NO RMS Displacement 0.081742 0.001200 NO Predicted change in Energy=-7.716163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.469430 -1.551667 -0.005976 2 6 0 -3.005039 -1.559238 -0.015431 3 6 0 -2.324702 -0.341667 -0.011544 4 6 0 -3.056993 0.863361 -0.001283 5 6 0 -4.445763 0.855651 0.008099 6 6 0 -5.164085 -0.356717 0.006774 7 6 0 -5.038110 -2.996025 -0.007076 8 6 0 -2.394302 -2.971480 0.034238 9 1 0 -1.234298 -0.312746 -0.016721 10 1 0 -2.518408 1.814520 0.001322 11 1 0 -4.996061 1.799568 0.018038 12 1 0 -6.255359 -0.343369 0.015725 13 1 0 -5.729395 -3.122133 0.911839 14 1 0 -1.729691 -3.156837 0.909296 15 16 0 -3.803897 -4.059400 -0.094489 16 8 0 -3.939707 -4.858656 -1.341052 17 8 0 -3.700438 -4.940095 1.092940 18 1 0 -5.718362 -3.132083 -0.970340 19 1 0 -1.695272 -3.129279 -0.837692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464441 0.000000 3 C 2.462517 1.394759 0.000000 4 C 2.797742 2.423198 1.410123 0.000000 5 C 2.407475 2.812104 2.435746 1.388824 0.000000 6 C 1.382249 2.471443 2.839482 2.434850 1.409193 7 C 1.552279 2.489539 3.795817 4.338171 3.896988 8 C 2.514686 1.539446 2.631133 3.891842 4.342362 9 H 3.464263 2.165471 1.090799 2.169258 3.417495 10 H 3.890726 3.408714 2.164909 1.093061 2.152713 11 H 3.392446 3.904724 3.423730 2.153333 1.092661 12 H 2.156386 3.470431 3.930753 3.418485 2.170793 13 H 2.212750 3.274842 4.491722 4.884639 4.276356 14 H 3.304612 2.243647 3.021120 4.330459 4.928413 15 S 2.596054 2.625878 4.002055 4.979973 4.957847 16 O 3.605443 3.676552 4.977854 5.942697 5.893183 17 O 3.644230 3.625225 4.925249 5.940661 5.943320 18 H 2.233281 3.278386 4.496959 4.897502 4.298705 19 H 3.297964 2.203776 2.974808 4.300586 4.915306 6 7 8 9 10 6 C 0.000000 7 C 2.642349 0.000000 8 C 3.809126 2.644245 0.000000 9 H 3.930103 4.655004 2.901219 0.000000 10 H 3.422559 5.430498 4.787722 2.484859 0.000000 11 H 2.162852 4.795843 5.434365 4.314388 2.477755 12 H 1.091393 2.918699 4.670662 5.021259 4.315263 13 H 2.964160 1.156799 3.451917 5.381522 5.959029 14 H 4.522198 3.436748 1.114357 3.031794 5.114771 15 S 3.945913 1.631469 1.785245 4.543821 6.013701 16 O 4.856253 2.540744 2.800202 5.453292 6.953657 17 O 4.932481 2.603614 2.588877 5.359622 6.943605 18 H 2.994099 1.187069 3.476255 5.381903 5.970989 19 H 4.520275 3.447064 1.128630 2.969739 5.081599 11 12 13 14 15 11 H 0.000000 12 H 2.485561 0.000000 13 H 5.055671 2.966680 0.000000 14 H 6.002455 5.403308 3.999855 0.000000 15 S 5.980086 4.453168 2.366159 2.474780 0.000000 16 O 6.877134 5.252705 3.360657 3.583912 1.487001 17 O 6.946734 5.368231 2.730284 2.664128 1.481997 18 H 5.081318 3.006263 1.882238 4.409437 2.300480 19 H 5.993414 5.411471 4.397165 1.747545 2.421524 16 17 18 19 16 O 0.000000 17 O 2.447079 0.000000 18 H 2.506411 3.405591 0.000000 19 H 2.877778 3.320706 4.025277 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 0.724864 -0.715254 -0.048300 2 6 0 0.740034 0.747395 0.022530 3 6 0 1.967943 1.407147 0.070686 4 6 0 3.161323 0.656165 0.052879 5 6 0 3.132059 -0.730690 -0.014995 6 6 0 1.908808 -1.428368 -0.067206 7 6 0 -0.727955 -1.259609 -0.098917 8 6 0 -0.661203 1.382859 -0.028627 9 1 0 2.013823 2.495762 0.122231 10 1 0 4.120661 1.178644 0.091228 11 1 0 4.067256 -1.295573 -0.029864 12 1 0 1.905245 -2.518391 -0.121744 13 1 0 -0.846528 -1.909800 -1.048325 14 1 0 -0.818650 2.086347 -0.878395 15 16 0 -1.773408 -0.012761 0.019779 16 8 0 -2.599384 -0.187250 1.243908 17 8 0 -2.628529 0.154624 -1.178998 18 1 0 -0.893822 -1.977105 0.832114 19 1 0 -0.825388 2.047424 0.868704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5489156 0.6596597 0.5855819 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9564677944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.021194 -0.000067 -0.005494 Ang= 2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.750302005748E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-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 0.025814411 -0.032082561 -0.000047794 2 6 -0.014035289 -0.015711476 0.008213885 3 6 -0.004322537 -0.013960513 -0.000581836 4 6 0.000520786 -0.000464860 -0.000510097 5 6 -0.000036387 0.001411737 0.000028735 6 6 -0.001334366 -0.007748513 -0.000609577 7 6 -0.064913318 0.073333415 -0.009454289 8 6 -0.006876200 0.027946054 -0.027968736 9 1 -0.001349813 -0.000672456 0.000251409 10 1 -0.000257288 -0.001489860 -0.000002762 11 1 0.000317872 -0.001237842 0.000045453 12 1 0.001268099 -0.000076041 0.000044330 13 1 0.009189963 0.002162351 -0.017420664 14 1 -0.008490814 0.002295387 -0.001984161 15 16 0.054954504 -0.088836273 0.014648586 16 8 0.009678200 0.026648702 0.013363751 17 8 -0.004975179 0.017965121 -0.011869557 18 1 0.008902494 0.007147864 0.025968270 19 1 -0.004055138 0.003369764 0.007885056 ------------------------------------------------------------------- Cartesian Forces: Max 0.088836273 RMS 0.022064887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063732541 RMS 0.010419666 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01655 0.01784 0.02019 0.02087 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02242 0.02890 Eigenvalues --- 0.05063 0.06019 0.06622 0.07629 0.08198 Eigenvalues --- 0.09025 0.09575 0.09851 0.10580 0.11465 Eigenvalues --- 0.12701 0.15390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22571 0.23162 0.23954 Eigenvalues --- 0.24598 0.32028 0.33630 0.33654 0.33782 Eigenvalues --- 0.33804 0.34676 0.36395 0.37218 0.37230 Eigenvalues --- 0.37230 0.37450 0.39689 0.40244 0.42087 Eigenvalues --- 0.43729 0.46209 0.46324 0.47741 0.49312 Eigenvalues --- 0.78012 RFO step: Lambda=-2.87414457D-02 EMin= 1.65495936D-02 Quartic linear search produced a step of 0.15421. Iteration 1 RMS(Cart)= 0.04498984 RMS(Int)= 0.00136649 Iteration 2 RMS(Cart)= 0.00152511 RMS(Int)= 0.00059712 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00059711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76739 -0.02349 0.00360 -0.08110 -0.07747 2.68992 R2 2.61207 -0.00587 0.00038 -0.01315 -0.01278 2.59929 R3 2.93338 -0.03679 0.01839 -0.09869 -0.08042 2.85296 R4 2.63571 -0.01509 0.00280 -0.03437 -0.03154 2.60418 R5 2.90913 -0.03300 0.02747 -0.08328 -0.05568 2.85345 R6 2.66475 -0.00272 0.00102 -0.00540 -0.00438 2.66037 R7 2.06131 -0.00137 -0.00158 -0.00391 -0.00548 2.05583 R8 2.62450 -0.00292 -0.00021 -0.00293 -0.00317 2.62133 R9 2.06559 -0.00142 -0.00140 -0.00411 -0.00551 2.06008 R10 2.66299 -0.00180 0.00084 -0.00138 -0.00058 2.66241 R11 2.06483 -0.00123 -0.00147 -0.00352 -0.00499 2.05984 R12 2.06243 -0.00127 -0.00146 -0.00362 -0.00508 2.05736 R13 2.18603 -0.01957 0.01686 -0.05395 -0.03709 2.14894 R14 3.08303 0.06373 0.04678 0.06329 0.10998 3.19301 R15 2.24323 -0.02699 0.02274 -0.07382 -0.05108 2.19216 R16 2.10583 -0.00700 0.00862 -0.01971 -0.01109 2.09474 R17 3.37362 -0.01019 0.01326 -0.02237 -0.00904 3.36458 R18 2.13280 -0.00907 0.01139 -0.02553 -0.01414 2.11867 R19 2.81003 -0.02641 -0.03555 -0.06138 -0.09693 2.71310 R20 2.80057 -0.02053 -0.03652 -0.04639 -0.08291 2.71766 A1 2.10257 0.00221 0.00012 0.00611 0.00631 2.10889 A2 1.94070 0.01225 0.00741 0.03396 0.04121 1.98191 A3 2.23991 -0.01446 -0.00754 -0.04006 -0.04752 2.19239 A4 2.07514 0.00338 -0.00269 0.01764 0.01497 2.09011 A5 1.98367 0.01078 0.00380 0.01141 0.01529 1.99896 A6 2.22336 -0.01415 -0.00112 -0.02851 -0.02980 2.19356 A7 2.08599 0.00165 0.00190 -0.00184 0.00010 2.08609 A8 2.10684 -0.00148 -0.00099 -0.00286 -0.00388 2.10296 A9 2.09036 -0.00017 -0.00090 0.00470 0.00377 2.09413 A10 2.11133 -0.00281 -0.00030 -0.00855 -0.00888 2.10245 A11 2.08031 0.00088 0.00015 0.00122 0.00137 2.08169 A12 2.09154 0.00193 0.00016 0.00733 0.00750 2.09904 A13 2.11121 -0.00413 -0.00032 -0.01064 -0.01103 2.10017 A14 2.09310 0.00242 0.00031 0.00737 0.00771 2.10081 A15 2.07888 0.00170 0.00001 0.00328 0.00332 2.08220 A16 2.08012 -0.00030 0.00129 -0.00271 -0.00148 2.07864 A17 2.10965 0.00009 -0.00071 0.00101 0.00033 2.10998 A18 2.09342 0.00021 -0.00058 0.00170 0.00115 2.09457 A19 1.89631 0.00553 -0.00189 0.00455 0.00313 1.89945 A20 1.90643 -0.01339 -0.01069 -0.01901 -0.02939 1.87704 A21 1.89353 0.00046 -0.00895 -0.00896 -0.01736 1.87617 A22 2.00819 0.00273 0.00812 -0.00068 0.00678 2.01497 A23 1.86466 -0.00575 -0.01205 -0.03227 -0.04628 1.81838 A24 1.89160 0.01061 0.02574 0.05583 0.08114 1.97275 A25 1.99823 -0.00451 0.00003 -0.03190 -0.03267 1.96556 A26 1.81674 0.00449 -0.00204 0.00896 0.00635 1.82309 A27 1.92736 -0.00005 0.00464 0.00655 0.01060 1.93796 A28 2.01105 -0.00324 -0.00415 -0.02848 -0.03365 1.97740 A29 1.78647 0.00175 -0.00167 0.01483 0.01376 1.80023 A30 1.92637 0.00156 0.00415 0.03318 0.03768 1.96405 A31 1.76834 -0.01351 0.00258 -0.02835 -0.02736 1.74098 A32 1.90303 0.00588 0.00208 -0.00089 -0.00197 1.90106 A33 1.97928 -0.00019 0.00132 -0.01612 -0.01446 1.96482 A34 2.04891 -0.00818 -0.01148 -0.06794 -0.07943 1.96948 A35 1.82270 0.00845 0.00270 0.03753 0.04041 1.86311 A36 1.93761 0.00577 0.00275 0.06565 0.06953 2.00714 D1 -0.00016 0.00070 -0.00004 0.00270 0.00230 0.00214 D2 3.09663 0.00050 -0.00024 0.01391 0.01354 3.11017 D3 -3.13811 0.00069 0.00032 0.00094 0.00046 -3.13765 D4 -0.04133 0.00049 0.00012 0.01215 0.01170 -0.02963 D5 0.00201 -0.00045 0.00022 -0.00199 -0.00158 0.00043 D6 -3.13962 -0.00017 0.00019 -0.00055 -0.00038 -3.13999 D7 3.13928 -0.00037 -0.00020 0.00030 0.00072 3.14000 D8 -0.00235 -0.00009 -0.00023 0.00174 0.00192 -0.00043 D9 2.15403 0.00101 0.00663 0.01228 0.01899 2.17303 D10 -0.04933 0.00285 0.00513 0.02286 0.02792 -0.02141 D11 -2.10806 -0.00259 -0.01477 -0.02828 -0.04260 -2.15066 D12 -0.98356 0.00095 0.00701 0.01020 0.01689 -0.96666 D13 3.09626 0.00279 0.00552 0.02078 0.02582 3.12209 D14 1.03753 -0.00265 -0.01439 -0.03035 -0.04470 0.99283 D15 -0.00213 -0.00053 -0.00020 -0.00226 -0.00219 -0.00432 D16 3.13986 -0.00015 -0.00019 0.00097 0.00084 3.14070 D17 -3.09206 -0.00109 -0.00010 -0.01658 -0.01626 -3.10832 D18 0.04993 -0.00072 -0.00009 -0.01334 -0.01323 0.03670 D19 -2.10700 0.00188 0.00345 0.01388 0.01690 -2.09009 D20 0.10377 -0.00182 -0.00349 -0.03656 -0.04088 0.06290 D21 2.17126 0.00250 0.00244 0.01057 0.01294 2.18421 D22 0.98522 0.00228 0.00320 0.02779 0.03041 1.01562 D23 -3.08720 -0.00142 -0.00374 -0.02264 -0.02738 -3.11457 D24 -1.01971 0.00290 0.00220 0.02448 0.02645 -0.99326 D25 0.00260 0.00011 0.00027 0.00120 0.00143 0.00402 D26 -3.14117 0.00019 0.00003 0.00109 0.00101 -3.14016 D27 -3.13939 -0.00026 0.00026 -0.00201 -0.00159 -3.14098 D28 0.00003 -0.00018 0.00002 -0.00212 -0.00201 -0.00198 D29 -0.00072 0.00015 -0.00009 -0.00050 -0.00074 -0.00145 D30 3.13942 0.00002 -0.00021 -0.00067 -0.00090 3.13852 D31 -3.14012 0.00007 0.00014 -0.00037 -0.00031 -3.14043 D32 0.00002 -0.00006 0.00002 -0.00055 -0.00047 -0.00045 D33 -0.00160 0.00004 -0.00015 0.00093 0.00084 -0.00076 D34 3.14003 -0.00024 -0.00012 -0.00050 -0.00035 3.13967 D35 3.14144 0.00017 -0.00003 0.00110 0.00099 -3.14075 D36 -0.00012 -0.00011 0.00000 -0.00032 -0.00020 -0.00032 D37 0.10245 -0.00506 -0.00658 -0.04405 -0.04962 0.05283 D38 -2.06931 0.00914 0.00431 0.05103 0.05602 -2.01329 D39 2.04538 -0.00270 -0.00164 -0.02226 -0.02318 2.02221 D40 -2.03524 -0.00386 -0.00186 -0.03478 -0.03587 -2.07111 D41 2.07619 0.01033 0.00902 0.06030 0.06977 2.14596 D42 -0.09230 -0.00151 0.00308 -0.01299 -0.00943 -0.10173 D43 2.16239 -0.00596 -0.00759 -0.03354 -0.04149 2.12091 D44 -0.00936 0.00823 0.00330 0.06153 0.06415 0.05479 D45 -2.17786 -0.00361 -0.00265 -0.01176 -0.01505 -2.19291 D46 -0.12083 0.00493 0.00628 0.04846 0.05408 -0.06675 D47 1.94875 -0.00143 0.00476 -0.00713 -0.00084 1.94791 D48 -2.18070 0.00743 0.00294 0.06375 0.06684 -2.11386 D49 2.08189 0.00045 0.00181 -0.00435 -0.00334 2.07855 D50 -2.13171 -0.00591 0.00028 -0.05994 -0.05825 -2.18996 D51 0.02202 0.00296 -0.00153 0.01094 0.00942 0.03145 D52 -2.18900 0.00172 0.00001 0.01961 0.01825 -2.17074 D53 -0.11941 -0.00464 -0.00152 -0.03597 -0.03666 -0.15607 D54 2.03432 0.00423 -0.00333 0.03490 0.03102 2.06534 Item Value Threshold Converged? Maximum Force 0.063733 0.000450 NO RMS Force 0.010420 0.000300 NO Maximum Displacement 0.188701 0.001800 NO RMS Displacement 0.044822 0.001200 NO Predicted change in Energy=-1.686509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.448427 -1.578765 -0.010099 2 6 0 -3.025032 -1.579571 -0.022142 3 6 0 -2.340346 -0.383654 -0.013994 4 6 0 -3.058745 0.826966 0.000898 5 6 0 -4.445836 0.821485 0.012182 6 6 0 -5.152572 -0.397306 0.007097 7 6 0 -5.052608 -2.962311 -0.015662 8 6 0 -2.398624 -2.953269 0.002657 9 1 0 -1.252562 -0.370302 -0.022195 10 1 0 -2.512955 1.770635 0.005943 11 1 0 -5.000506 1.759714 0.026594 12 1 0 -6.241224 -0.395519 0.017815 13 1 0 -5.750728 -3.061550 0.876493 14 1 0 -1.752223 -3.111114 0.889221 15 16 0 -3.780737 -4.073356 -0.069479 16 8 0 -3.847213 -4.797558 -1.307371 17 8 0 -3.712620 -4.892178 1.110811 18 1 0 -5.755520 -3.032227 -0.935836 19 1 0 -1.690836 -3.088411 -0.856265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423446 0.000000 3 C 2.423285 1.378070 0.000000 4 C 2.778287 2.406884 1.407807 0.000000 5 C 2.400355 2.790149 2.426135 1.387147 0.000000 6 C 1.375486 2.434139 2.812338 2.425488 1.408884 7 C 1.509724 2.454196 3.742438 4.281867 3.832239 8 C 2.468018 1.509983 2.570330 3.837440 4.294175 9 H 3.416736 2.145689 1.087897 2.167091 3.408597 10 H 3.868435 3.389232 2.161285 1.090148 2.153358 11 H 3.384018 3.880167 3.416449 2.154324 1.090018 12 H 2.148248 3.427458 3.901026 3.409242 2.168997 13 H 2.163489 3.230051 4.426601 4.809782 4.186614 14 H 3.228992 2.190035 2.932699 4.243183 4.846657 15 S 2.583084 2.606204 3.961276 4.953725 4.940495 16 O 3.522074 3.561353 4.840044 5.828252 5.802862 17 O 3.574431 3.567875 4.845112 5.862429 5.864344 18 H 2.162876 3.224998 4.419066 4.800358 4.179127 19 H 3.255662 2.180009 2.906371 4.235101 4.861225 6 7 8 9 10 6 C 0.000000 7 C 2.567052 0.000000 8 C 3.757286 2.654063 0.000000 9 H 3.900214 4.599881 2.825916 0.000000 10 H 3.415779 5.371320 4.725289 2.484552 0.000000 11 H 2.162462 4.722501 5.383546 4.311198 2.487660 12 H 1.088706 2.828842 4.616047 4.988886 4.311885 13 H 2.865630 1.137172 3.465820 5.318266 5.881415 14 H 4.439062 3.425420 1.108488 2.931278 5.019001 15 S 3.924428 1.689667 1.780459 4.484029 5.980401 16 O 4.774306 2.547474 2.686258 5.290037 6.829802 17 O 4.847218 2.605551 2.591130 5.270954 6.859520 18 H 2.862774 1.160041 3.486510 5.310105 5.871001 19 H 4.468899 3.467568 1.121150 2.876782 5.002960 11 12 13 14 15 11 H 0.000000 12 H 2.486863 0.000000 13 H 4.952751 2.843525 0.000000 14 H 5.917807 5.318358 3.998833 0.000000 15 S 5.960014 4.425844 2.408211 2.441288 0.000000 16 O 6.790240 5.183179 3.377329 3.472477 1.435710 17 O 6.861621 5.273368 2.749543 2.657903 1.438121 18 H 4.945605 2.845625 1.812573 4.400392 2.394638 19 H 5.936132 5.359264 4.414283 1.746713 2.440663 16 17 18 19 16 O 0.000000 17 O 2.423772 0.000000 18 H 2.626036 3.438259 0.000000 19 H 2.788305 3.348220 4.065851 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 0.705929 -0.697799 -0.025768 2 6 0 0.714928 0.725060 0.014108 3 6 0 1.915604 1.401005 0.037591 4 6 0 3.121239 0.674192 0.027107 5 6 0 3.106196 -0.712339 -0.011395 6 6 0 1.882541 -1.410103 -0.038721 7 6 0 -0.681746 -1.291834 -0.053122 8 6 0 -0.653796 1.361867 -0.019373 9 1 0 1.936463 2.488297 0.067276 10 1 0 4.068681 1.213057 0.047130 11 1 0 4.040620 -1.273475 -0.022349 12 1 0 1.876851 -2.498324 -0.070708 13 1 0 -0.772143 -1.971720 -0.960174 14 1 0 -0.793440 2.026532 -0.895424 15 16 0 -1.784533 -0.013154 0.008623 16 8 0 -2.528145 -0.098400 1.233791 17 8 0 -2.584599 0.083902 -1.182455 18 1 0 -0.770743 -2.011984 0.851952 19 1 0 -0.797166 2.053781 0.851072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5821520 0.6779240 0.6008067 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5896379072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.014206 -0.000685 -0.002277 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.943007057284E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9973 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 0.004153080 -0.020310759 0.000311534 2 6 0.002331879 -0.018503289 0.004294875 3 6 0.006730145 0.005969717 -0.000815803 4 6 0.003065015 0.001634905 -0.000168634 5 6 -0.003658076 0.000985271 0.000050905 6 6 -0.006637153 0.008585067 -0.000147839 7 6 -0.045981288 0.038935621 -0.005534857 8 6 0.000015686 0.013899096 -0.013624090 9 1 0.000999061 0.000558743 0.000221860 10 1 0.000019023 -0.000155215 -0.000016037 11 1 0.000056704 -0.000225818 -0.000011124 12 1 -0.000272715 0.000487774 0.000013737 13 1 0.006467058 -0.001883820 -0.009743429 14 1 -0.002445548 0.000521174 0.000081632 15 16 0.028709720 -0.023163124 0.006662369 16 8 0.003033849 -0.002079940 -0.018514815 17 8 -0.002482347 -0.004355882 0.015733622 18 1 0.009804199 -0.001609133 0.016546484 19 1 -0.003908293 0.000709610 0.004659610 ------------------------------------------------------------------- Cartesian Forces: Max 0.045981288 RMS 0.011588054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037088896 RMS 0.005478273 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.93D-02 DEPred=-1.69D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 8.4853D-01 1.0655D+00 Trust test= 1.14D+00 RLast= 3.55D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01657 0.01779 0.02012 0.02087 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02243 0.02845 Eigenvalues --- 0.05079 0.06155 0.06489 0.07702 0.08064 Eigenvalues --- 0.09142 0.09300 0.09742 0.10587 0.11481 Eigenvalues --- 0.12012 0.14292 0.15999 0.16000 0.16000 Eigenvalues --- 0.16009 0.22000 0.22539 0.22616 0.23870 Eigenvalues --- 0.24628 0.31835 0.33629 0.33654 0.33801 Eigenvalues --- 0.33806 0.35246 0.36213 0.37081 0.37228 Eigenvalues --- 0.37233 0.38298 0.39827 0.41758 0.42222 Eigenvalues --- 0.43791 0.43953 0.46218 0.47663 0.53859 Eigenvalues --- 0.72272 RFO step: Lambda=-7.90250654D-03 EMin= 1.65675824D-02 Quartic linear search produced a step of 0.25604. Iteration 1 RMS(Cart)= 0.02224989 RMS(Int)= 0.00063297 Iteration 2 RMS(Cart)= 0.00057068 RMS(Int)= 0.00037131 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00037131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 0.00471 -0.01984 0.01175 -0.00809 2.68183 R2 2.59929 0.01163 -0.00327 0.03003 0.02675 2.62604 R3 2.85296 -0.00795 -0.02059 -0.01234 -0.03301 2.81995 R4 2.60418 0.01004 -0.00808 0.02724 0.01919 2.62337 R5 2.85345 -0.01182 -0.01426 -0.02505 -0.03924 2.81421 R6 2.66037 0.00188 -0.00112 0.00549 0.00438 2.66475 R7 2.05583 0.00100 -0.00140 0.00322 0.00181 2.05764 R8 2.62133 0.00443 -0.00081 0.01161 0.01079 2.63211 R9 2.06008 -0.00012 -0.00141 -0.00077 -0.00218 2.05790 R10 2.66241 0.00115 -0.00015 0.00389 0.00372 2.66612 R11 2.05984 -0.00022 -0.00128 -0.00119 -0.00247 2.05737 R12 2.05736 0.00027 -0.00130 0.00062 -0.00068 2.05667 R13 2.14894 -0.01145 -0.00950 -0.02859 -0.03808 2.11086 R14 3.19301 0.03709 0.02816 0.05316 0.08128 3.27429 R15 2.19216 -0.01897 -0.01308 -0.05011 -0.06319 2.12897 R16 2.09474 -0.00144 -0.00284 -0.00049 -0.00333 2.09140 R17 3.36458 0.00056 -0.00232 0.01116 0.00891 3.37349 R18 2.11867 -0.00612 -0.00362 -0.01453 -0.01815 2.10052 R19 2.71310 0.01687 -0.02482 0.04105 0.01623 2.72933 R20 2.71766 0.01528 -0.02123 0.03508 0.01385 2.73151 A1 2.10889 -0.00184 0.00162 -0.00781 -0.00615 2.10274 A2 1.98191 0.00395 0.01055 0.01373 0.02419 2.00610 A3 2.19239 -0.00211 -0.01217 -0.00591 -0.01805 2.17434 A4 2.09011 -0.00037 0.00383 0.00420 0.00800 2.09811 A5 1.99896 0.00409 0.00392 -0.00032 0.00359 2.00255 A6 2.19356 -0.00371 -0.00763 -0.00341 -0.01117 2.18239 A7 2.08609 -0.00014 0.00003 -0.00408 -0.00401 2.08208 A8 2.10296 0.00063 -0.00099 0.00653 0.00552 2.10848 A9 2.09413 -0.00050 0.00097 -0.00245 -0.00150 2.09262 A10 2.10245 0.00098 -0.00227 0.00253 0.00025 2.10271 A11 2.08169 -0.00059 0.00035 -0.00172 -0.00137 2.08031 A12 2.09904 -0.00039 0.00192 -0.00080 0.00112 2.10016 A13 2.10017 0.00109 -0.00283 0.00455 0.00169 2.10187 A14 2.10081 -0.00047 0.00198 -0.00188 0.00011 2.10093 A15 2.08220 -0.00061 0.00085 -0.00267 -0.00180 2.08039 A16 2.07864 0.00028 -0.00038 0.00063 0.00022 2.07886 A17 2.10998 0.00036 0.00008 0.00341 0.00351 2.11348 A18 2.09457 -0.00064 0.00029 -0.00403 -0.00373 2.09084 A19 1.89945 0.00486 0.00080 0.02141 0.02234 1.92179 A20 1.87704 -0.00681 -0.00753 -0.01324 -0.02080 1.85624 A21 1.87617 0.00348 -0.00445 0.02218 0.01758 1.89375 A22 2.01497 -0.00039 0.00174 -0.01599 -0.01416 2.00081 A23 1.81838 -0.00178 -0.01185 -0.01308 -0.02515 1.79323 A24 1.97275 0.00142 0.02078 0.00289 0.02377 1.99651 A25 1.96556 -0.00282 -0.00836 -0.01563 -0.02445 1.94112 A26 1.82309 0.00395 0.00163 0.01008 0.01137 1.83446 A27 1.93796 0.00006 0.00272 0.01132 0.01372 1.95168 A28 1.97740 -0.00177 -0.00862 -0.01603 -0.02513 1.95227 A29 1.80023 0.00125 0.00352 0.00614 0.01007 1.81030 A30 1.96405 -0.00092 0.00965 0.00385 0.01344 1.97749 A31 1.74098 -0.00506 -0.00700 -0.00824 -0.01613 1.72485 A32 1.90106 0.00225 -0.00051 0.00342 0.00064 1.90170 A33 1.96482 -0.00212 -0.00370 -0.02680 -0.03002 1.93479 A34 1.96948 -0.00406 -0.02034 -0.04159 -0.06185 1.90763 A35 1.86311 0.00364 0.01035 0.02042 0.03060 1.89371 A36 2.00714 0.00394 0.01780 0.04363 0.06241 2.06954 D1 0.00214 0.00018 0.00059 -0.00215 -0.00174 0.00040 D2 3.11017 0.00041 0.00347 0.01232 0.01576 3.12593 D3 -3.13765 -0.00013 0.00012 -0.00735 -0.00775 3.13778 D4 -0.02963 0.00010 0.00300 0.00711 0.00975 -0.01987 D5 0.00043 -0.00018 -0.00040 -0.00029 -0.00059 -0.00015 D6 -3.13999 -0.00015 -0.00010 -0.00147 -0.00157 -3.14156 D7 3.14000 0.00018 0.00018 0.00560 0.00608 -3.13711 D8 -0.00043 0.00021 0.00049 0.00442 0.00510 0.00467 D9 2.17303 -0.00077 0.00486 -0.00341 0.00151 2.17454 D10 -0.02141 0.00103 0.00715 0.01128 0.01850 -0.00291 D11 -2.15066 0.00123 -0.01091 0.00273 -0.00788 -2.15854 D12 -0.96666 -0.00109 0.00433 -0.00890 -0.00479 -0.97146 D13 3.12209 0.00071 0.00661 0.00578 0.01219 3.13428 D14 0.99283 0.00091 -0.01144 -0.00276 -0.01419 0.97865 D15 -0.00432 -0.00007 -0.00056 0.00332 0.00289 -0.00143 D16 3.14070 -0.00003 0.00022 0.00169 0.00192 -3.14057 D17 -3.10832 -0.00050 -0.00416 -0.01297 -0.01689 -3.12521 D18 0.03670 -0.00046 -0.00339 -0.01461 -0.01786 0.01884 D19 -2.09009 0.00045 0.00433 0.00169 0.00584 -2.08425 D20 0.06290 -0.00073 -0.01047 -0.02040 -0.03130 0.03159 D21 2.18421 0.00061 0.00331 -0.00355 -0.00009 2.18411 D22 1.01562 0.00079 0.00779 0.01732 0.02477 1.04039 D23 -3.11457 -0.00039 -0.00701 -0.00476 -0.01237 -3.12695 D24 -0.99326 0.00095 0.00677 0.01209 0.01883 -0.97443 D25 0.00402 -0.00004 0.00037 -0.00213 -0.00176 0.00226 D26 -3.14016 0.00002 0.00026 -0.00094 -0.00073 -3.14089 D27 -3.14098 -0.00007 -0.00041 -0.00048 -0.00079 3.14142 D28 -0.00198 -0.00001 -0.00051 0.00070 0.00025 -0.00173 D29 -0.00145 0.00004 -0.00019 -0.00034 -0.00059 -0.00204 D30 3.13852 0.00006 -0.00023 0.00149 0.00125 3.13978 D31 -3.14043 -0.00002 -0.00008 -0.00153 -0.00163 3.14112 D32 -0.00045 0.00000 -0.00012 0.00030 0.00021 -0.00024 D33 -0.00076 0.00007 0.00021 0.00151 0.00174 0.00098 D34 3.13967 0.00004 -0.00009 0.00268 0.00271 -3.14080 D35 -3.14075 0.00004 0.00025 -0.00030 -0.00008 -3.14084 D36 -0.00032 0.00001 -0.00005 0.00087 0.00089 0.00057 D37 0.05283 -0.00166 -0.01270 -0.02162 -0.03360 0.01923 D38 -2.01329 0.00449 0.01434 0.02778 0.04255 -1.97073 D39 2.02221 -0.00092 -0.00593 -0.01231 -0.01759 2.00461 D40 -2.07111 -0.00255 -0.00918 -0.02866 -0.03765 -2.10876 D41 2.14596 0.00360 0.01786 0.02075 0.03850 2.18446 D42 -0.10173 -0.00181 -0.00241 -0.01935 -0.02164 -0.12338 D43 2.12091 -0.00098 -0.01062 -0.00116 -0.01163 2.10928 D44 0.05479 0.00517 0.01643 0.04824 0.06453 0.11932 D45 -2.19291 -0.00024 -0.00385 0.00815 0.00438 -2.18852 D46 -0.06675 0.00152 0.01385 0.02415 0.03768 -0.02908 D47 1.94791 -0.00025 -0.00021 0.00733 0.00832 1.95624 D48 -2.11386 0.00475 0.01711 0.05006 0.06741 -2.04645 D49 2.07855 -0.00032 -0.00086 0.00230 0.00090 2.07945 D50 -2.18996 -0.00209 -0.01492 -0.01453 -0.02846 -2.21842 D51 0.03145 0.00291 0.00241 0.02820 0.03063 0.06208 D52 -2.17074 -0.00055 0.00467 0.00195 0.00575 -2.16499 D53 -0.15607 -0.00232 -0.00939 -0.01487 -0.02360 -0.17967 D54 2.06534 0.00268 0.00794 0.02786 0.03549 2.10083 Item Value Threshold Converged? Maximum Force 0.037089 0.000450 NO RMS Force 0.005478 0.000300 NO Maximum Displacement 0.125461 0.001800 NO RMS Displacement 0.022160 0.001200 NO Predicted change in Energy=-5.126327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.447886 -1.597921 -0.008178 2 6 0 -3.028792 -1.593937 -0.021833 3 6 0 -2.333493 -0.392398 -0.015783 4 6 0 -3.052297 0.820635 0.002278 5 6 0 -4.445070 0.816321 0.016668 6 6 0 -5.155931 -0.402343 0.010880 7 6 0 -5.073511 -2.952630 -0.021689 8 6 0 -2.401768 -2.944716 -0.020509 9 1 0 -1.244790 -0.378045 -0.027097 10 1 0 -2.505214 1.762224 0.006332 11 1 0 -4.998348 1.753836 0.032310 12 1 0 -6.244189 -0.393707 0.021501 13 1 0 -5.766795 -3.064183 0.847016 14 1 0 -1.764862 -3.089781 0.872880 15 16 0 -3.768797 -4.092256 -0.055581 16 8 0 -3.780823 -4.781732 -1.324627 17 8 0 -3.739764 -4.877487 1.157639 18 1 0 -5.769784 -3.016120 -0.905094 19 1 0 -1.697202 -3.074049 -0.870448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419165 0.000000 3 C 2.433927 1.388227 0.000000 4 C 2.792345 2.414807 1.410126 0.000000 5 C 2.414371 2.795831 2.433272 1.392855 0.000000 6 C 1.389639 2.438378 2.822581 2.433316 1.410850 7 C 1.492256 2.454979 3.750003 4.280586 3.821178 8 C 2.449614 1.489216 2.553235 3.821201 4.280405 9 H 3.427576 2.158954 1.088856 2.169050 3.416170 10 H 3.881335 3.396873 2.161568 1.088993 2.158213 11 H 3.396899 3.884542 3.422000 2.158444 1.088713 12 H 2.162803 3.432377 3.910874 3.415139 2.168183 13 H 2.149605 3.226946 4.435134 4.813927 4.182671 14 H 3.193826 2.153039 2.896366 4.207943 4.813963 15 S 2.585559 2.605828 3.968706 4.965201 4.955471 16 O 3.509226 3.524891 4.803549 5.803270 5.794695 17 O 3.551918 3.560665 4.844640 5.854577 5.849677 18 H 2.136156 3.211821 4.413942 4.788398 4.158379 19 H 3.238631 2.164258 2.885579 4.215032 4.844867 6 7 8 9 10 6 C 0.000000 7 C 2.551827 0.000000 8 C 3.748341 2.671755 0.000000 9 H 3.911401 4.613851 2.815394 0.000000 10 H 3.422232 5.369059 4.708154 2.484057 0.000000 11 H 2.162037 4.707377 5.368558 4.317134 2.493283 12 H 1.088344 2.814328 4.612333 4.999660 4.316041 13 H 2.856163 1.117020 3.477108 5.331785 5.885479 14 H 4.411883 3.430193 1.106724 2.904125 4.984073 15 S 3.942590 1.732678 1.785174 4.490744 5.989609 16 O 4.780538 2.591197 2.641428 5.244759 6.798676 17 O 4.831925 2.621978 2.629424 5.279533 6.850941 18 H 2.836839 1.126602 3.482976 5.310922 5.858387 19 H 4.458426 3.483475 1.111547 2.860831 4.981081 11 12 13 14 15 11 H 0.000000 12 H 2.482777 0.000000 13 H 4.946470 2.835634 0.000000 14 H 5.884098 5.296983 4.002098 0.000000 15 S 5.974639 4.451154 2.421489 2.425438 0.000000 16 O 6.785079 5.209127 3.407358 3.428678 1.444299 17 O 6.842869 5.259966 2.737410 2.679033 1.445453 18 H 4.922025 2.821470 1.752771 4.382467 2.425632 19 H 5.917856 5.353028 4.417167 1.744711 2.447909 16 17 18 19 16 O 0.000000 17 O 2.484452 0.000000 18 H 2.692464 3.441008 0.000000 19 H 2.732021 3.396702 4.073142 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 0.691740 -0.699819 -0.012024 2 6 0 0.701568 0.719248 0.001494 3 6 0 1.906023 1.409440 0.011292 4 6 0 3.116126 0.685492 0.009420 5 6 0 3.106089 -0.707254 -0.004840 6 6 0 1.884448 -1.412935 -0.015124 7 6 0 -0.665674 -1.319686 -0.016402 8 6 0 -0.646400 1.351999 -0.017832 9 1 0 1.924848 2.498075 0.022651 10 1 0 4.060001 1.228573 0.017785 11 1 0 4.041372 -1.264508 -0.007970 12 1 0 1.888604 -2.501222 -0.025486 13 1 0 -0.768635 -2.012655 -0.886417 14 1 0 -0.776895 1.989346 -0.913152 15 16 0 -1.800098 -0.010141 0.002195 16 8 0 -2.506393 -0.018999 1.261984 17 8 0 -2.569036 0.021995 -1.221339 18 1 0 -0.743833 -2.015516 0.866176 19 1 0 -0.784003 2.057269 0.830222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5400952 0.6784558 0.6023637 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3490076072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012674 -0.000190 -0.000553 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.100154743188 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9971 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 -0.000564843 0.001793488 0.000505471 2 6 0.001239911 -0.001184238 0.000903029 3 6 -0.001028929 0.005649857 -0.000384626 4 6 0.001700093 -0.003827529 -0.000010245 5 6 -0.001949000 -0.004528070 -0.000067655 6 6 0.002692930 0.005340889 -0.000000628 7 6 -0.022692246 0.016308650 -0.001479583 8 6 0.000948667 0.000529932 -0.001359330 9 1 -0.000395126 -0.000154464 0.000101196 10 1 -0.000192246 0.000121130 -0.000015893 11 1 0.000172145 0.000163815 -0.000005090 12 1 0.000427357 -0.000364959 0.000008340 13 1 0.001978725 -0.002226734 -0.001261476 14 1 0.001259344 -0.000614490 0.001266313 15 16 0.015587879 -0.009273450 -0.001857005 16 8 0.000373457 -0.002559051 -0.003494454 17 8 -0.001390813 -0.000882289 0.002650893 18 1 0.003763027 -0.003652029 0.003937596 19 1 -0.001930332 -0.000640458 0.000563146 ------------------------------------------------------------------- Cartesian Forces: Max 0.022692246 RMS 0.004826089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017981709 RMS 0.002184896 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.85D-03 DEPred=-5.13D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.4270D+00 7.1612D-01 Trust test= 1.14D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01657 0.01773 0.02007 0.02087 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02242 0.02813 Eigenvalues --- 0.05118 0.06197 0.06497 0.07894 0.08111 Eigenvalues --- 0.08809 0.09278 0.09671 0.10428 0.11636 Eigenvalues --- 0.12592 0.13998 0.16000 0.16000 0.16005 Eigenvalues --- 0.16027 0.21927 0.22002 0.22604 0.23888 Eigenvalues --- 0.24658 0.31126 0.33096 0.33654 0.33690 Eigenvalues --- 0.33807 0.33860 0.36278 0.37091 0.37228 Eigenvalues --- 0.37238 0.39088 0.39999 0.41871 0.42226 Eigenvalues --- 0.43097 0.45673 0.46982 0.47855 0.53551 Eigenvalues --- 0.65638 RFO step: Lambda=-1.27412594D-03 EMin= 1.65727613D-02 Quartic linear search produced a step of 0.27373. Iteration 1 RMS(Cart)= 0.01082439 RMS(Int)= 0.00019491 Iteration 2 RMS(Cart)= 0.00015926 RMS(Int)= 0.00013137 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68183 0.00325 -0.00221 0.00196 -0.00024 2.68159 R2 2.62604 0.00015 0.00732 -0.00430 0.00302 2.62906 R3 2.81995 0.00295 -0.00904 0.01029 0.00125 2.82121 R4 2.62337 0.00172 0.00525 -0.00094 0.00432 2.62769 R5 2.81421 0.00193 -0.01074 0.00647 -0.00425 2.80996 R6 2.66475 -0.00426 0.00120 -0.01299 -0.01179 2.65297 R7 2.05764 -0.00040 0.00050 -0.00255 -0.00206 2.05558 R8 2.63211 -0.00043 0.00295 -0.00338 -0.00043 2.63168 R9 2.05790 0.00001 -0.00060 -0.00050 -0.00109 2.05680 R10 2.66612 -0.00479 0.00102 -0.01401 -0.01299 2.65313 R11 2.05737 0.00005 -0.00068 -0.00025 -0.00092 2.05645 R12 2.05667 -0.00043 -0.00019 -0.00227 -0.00246 2.05421 R13 2.11086 -0.00199 -0.01042 -0.00284 -0.01327 2.09759 R14 3.27429 0.01798 0.02225 0.02929 0.05152 3.32581 R15 2.12897 -0.00521 -0.01730 -0.01076 -0.02806 2.10091 R16 2.09140 0.00183 -0.00091 0.00674 0.00583 2.09723 R17 3.37349 -0.00046 0.00244 -0.00167 0.00077 3.37426 R18 2.10052 -0.00158 -0.00497 -0.00258 -0.00755 2.09297 R19 2.72933 0.00429 0.00444 -0.00455 -0.00011 2.72922 R20 2.73151 0.00268 0.00379 -0.00794 -0.00415 2.72736 A1 2.10274 -0.00098 -0.00168 -0.00271 -0.00438 2.09835 A2 2.00610 0.00016 0.00662 0.00237 0.00896 2.01506 A3 2.17434 0.00082 -0.00494 0.00034 -0.00460 2.16973 A4 2.09811 -0.00142 0.00219 -0.00247 -0.00031 2.09781 A5 2.00255 0.00223 0.00098 0.00473 0.00567 2.00822 A6 2.18239 -0.00081 -0.00306 -0.00214 -0.00524 2.17715 A7 2.08208 0.00019 -0.00110 0.00096 -0.00013 2.08195 A8 2.10848 -0.00025 0.00151 -0.00255 -0.00105 2.10743 A9 2.09262 0.00006 -0.00041 0.00160 0.00118 2.09381 A10 2.10271 0.00073 0.00007 0.00074 0.00081 2.10352 A11 2.08031 -0.00013 -0.00038 0.00128 0.00091 2.08122 A12 2.10016 -0.00060 0.00031 -0.00202 -0.00172 2.09845 A13 2.10187 0.00091 0.00046 0.00128 0.00174 2.10360 A14 2.10093 -0.00069 0.00003 -0.00237 -0.00233 2.09859 A15 2.08039 -0.00022 -0.00049 0.00109 0.00060 2.08099 A16 2.07886 0.00056 0.00006 0.00221 0.00227 2.08113 A17 2.11348 -0.00065 0.00096 -0.00453 -0.00357 2.10991 A18 2.09084 0.00009 -0.00102 0.00232 0.00130 2.09214 A19 1.92179 0.00251 0.00612 0.01714 0.02299 1.94478 A20 1.85624 -0.00282 -0.00569 -0.00916 -0.01478 1.84146 A21 1.89375 0.00331 0.00481 0.02693 0.03151 1.92526 A22 2.00081 -0.00082 -0.00388 -0.01634 -0.02011 1.98070 A23 1.79323 0.00028 -0.00688 0.00863 0.00097 1.79421 A24 1.99651 -0.00188 0.00651 -0.02292 -0.01635 1.98016 A25 1.94112 -0.00046 -0.00669 0.00577 -0.00099 1.94013 A26 1.83446 0.00123 0.00311 -0.00091 0.00212 1.83658 A27 1.95168 0.00036 0.00376 0.00312 0.00685 1.95853 A28 1.95227 -0.00011 -0.00688 0.00257 -0.00441 1.94787 A29 1.81030 0.00046 0.00276 0.00337 0.00615 1.81645 A30 1.97749 -0.00155 0.00368 -0.01361 -0.00992 1.96757 A31 1.72485 -0.00081 -0.00442 0.00297 -0.00167 1.72318 A32 1.90170 0.00086 0.00018 0.00667 0.00644 1.90814 A33 1.93479 -0.00112 -0.00822 -0.01336 -0.02140 1.91339 A34 1.90763 0.00039 -0.01693 0.00055 -0.01632 1.89132 A35 1.89371 0.00064 0.00838 0.00361 0.01191 1.90562 A36 2.06954 -0.00008 0.01708 0.00018 0.01747 2.08702 D1 0.00040 -0.00007 -0.00048 -0.00507 -0.00560 -0.00520 D2 3.12593 0.00003 0.00432 0.00272 0.00704 3.13297 D3 3.13778 -0.00021 -0.00212 -0.00748 -0.00975 3.12802 D4 -0.01987 -0.00010 0.00267 0.00030 0.00288 -0.01699 D5 -0.00015 0.00002 -0.00016 0.00233 0.00222 0.00207 D6 -3.14156 -0.00002 -0.00043 0.00069 0.00027 -3.14129 D7 -3.13711 0.00017 0.00166 0.00499 0.00673 -3.13038 D8 0.00467 0.00013 0.00140 0.00335 0.00478 0.00945 D9 2.17454 -0.00143 0.00041 -0.01582 -0.01571 2.15883 D10 -0.00291 -0.00012 0.00506 -0.00029 0.00477 0.00186 D11 -2.15854 0.00191 -0.00216 0.01724 0.01544 -2.14310 D12 -0.97146 -0.00157 -0.00131 -0.01836 -0.02005 -0.99151 D13 3.13428 -0.00027 0.00334 -0.00283 0.00042 3.13470 D14 0.97865 0.00177 -0.00388 0.01470 0.01109 0.98974 D15 -0.00143 0.00008 0.00079 0.00495 0.00577 0.00434 D16 -3.14057 0.00002 0.00053 0.00198 0.00251 -3.13806 D17 -3.12521 -0.00006 -0.00462 -0.00375 -0.00827 -3.13348 D18 0.01884 -0.00013 -0.00489 -0.00672 -0.01154 0.00730 D19 -2.08425 -0.00003 0.00160 -0.00578 -0.00420 -2.08845 D20 0.03159 0.00035 -0.00857 -0.00006 -0.00875 0.02284 D21 2.18411 -0.00053 -0.00003 -0.01552 -0.01552 2.16859 D22 1.04039 0.00008 0.00678 0.00244 0.00915 1.04954 D23 -3.12695 0.00045 -0.00339 0.00816 0.00460 -3.12235 D24 -0.97443 -0.00043 0.00516 -0.00730 -0.00217 -0.97660 D25 0.00226 -0.00004 -0.00048 -0.00223 -0.00270 -0.00044 D26 -3.14089 -0.00003 -0.00020 -0.00139 -0.00160 3.14069 D27 3.14142 0.00002 -0.00022 0.00070 0.00054 -3.14123 D28 -0.00173 0.00004 0.00007 0.00154 0.00164 -0.00009 D29 -0.00204 -0.00001 -0.00016 -0.00046 -0.00065 -0.00269 D30 3.13978 0.00002 0.00034 0.00065 0.00098 3.14075 D31 3.14112 -0.00003 -0.00045 -0.00132 -0.00176 3.13936 D32 -0.00024 0.00000 0.00006 -0.00021 -0.00014 -0.00038 D33 0.00098 0.00002 0.00048 0.00039 0.00086 0.00184 D34 -3.14080 0.00006 0.00074 0.00201 0.00279 -3.13801 D35 -3.14084 -0.00001 -0.00002 -0.00070 -0.00074 -3.14158 D36 0.00057 0.00003 0.00024 0.00092 0.00118 0.00175 D37 0.01923 0.00025 -0.00920 0.00021 -0.00882 0.01041 D38 -1.97073 -0.00010 0.01165 -0.00388 0.00791 -1.96283 D39 2.00461 0.00020 -0.00482 0.00119 -0.00343 2.00119 D40 -2.10876 -0.00037 -0.01031 -0.00459 -0.01488 -2.12364 D41 2.18446 -0.00072 0.01054 -0.00868 0.00185 2.18631 D42 -0.12338 -0.00042 -0.00592 -0.00361 -0.00949 -0.13286 D43 2.10928 0.00132 -0.00318 0.01385 0.01063 2.11991 D44 0.11932 0.00097 0.01766 0.00977 0.02736 0.14668 D45 -2.18852 0.00127 0.00120 0.01484 0.01603 -2.17249 D46 -0.02908 -0.00030 0.01031 -0.00004 0.01023 -0.01885 D47 1.95624 0.00041 0.00228 0.00887 0.01140 1.96764 D48 -2.04645 0.00108 0.01845 0.01221 0.03075 -2.01570 D49 2.07945 -0.00014 0.00025 0.00780 0.00792 2.08737 D50 -2.21842 0.00057 -0.00779 0.01671 0.00909 -2.20933 D51 0.06208 0.00124 0.00838 0.02005 0.02844 0.09052 D52 -2.16499 -0.00067 0.00158 0.00478 0.00620 -2.15879 D53 -0.17967 0.00004 -0.00646 0.01369 0.00737 -0.17231 D54 2.10083 0.00071 0.00971 0.01703 0.02672 2.12754 Item Value Threshold Converged? Maximum Force 0.017982 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.059961 0.001800 NO RMS Displacement 0.010792 0.001200 NO Predicted change in Energy=-9.215024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.451390 -1.596188 -0.004421 2 6 0 -3.032407 -1.594115 -0.016713 3 6 0 -2.334773 -0.391273 -0.016089 4 6 0 -3.049303 0.817040 0.002129 5 6 0 -4.441827 0.815092 0.018891 6 6 0 -5.153391 -0.395197 0.014584 7 6 0 -5.091270 -2.944871 -0.024646 8 6 0 -2.400598 -2.940151 -0.025050 9 1 0 -1.247146 -0.379190 -0.028753 10 1 0 -2.502542 1.758155 0.003459 11 1 0 -4.991065 1.754427 0.033768 12 1 0 -6.240333 -0.384229 0.024422 13 1 0 -5.775450 -3.082087 0.838584 14 1 0 -1.758980 -3.087095 0.868487 15 16 0 -3.760806 -4.096537 -0.055074 16 8 0 -3.749092 -4.779888 -1.327364 17 8 0 -3.756880 -4.865181 1.166467 18 1 0 -5.774421 -3.034806 -0.897122 19 1 0 -1.707641 -3.072197 -0.878891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419038 0.000000 3 C 2.435574 1.390511 0.000000 4 C 2.790979 2.411288 1.403889 0.000000 5 C 2.411411 2.791417 2.428212 1.392626 0.000000 6 C 1.391239 2.436587 2.818787 2.428346 1.403974 7 C 1.492918 2.462423 3.757555 4.280459 3.815887 8 C 2.452021 1.486965 2.549744 3.812879 4.274388 9 H 3.427660 2.159477 1.087768 2.163259 3.410948 10 H 3.879392 3.393947 2.156054 1.088414 2.156486 11 H 3.394013 3.879642 3.415026 2.156418 1.088225 12 H 2.161017 3.428747 3.905776 3.409724 2.161718 13 H 2.161409 3.235720 4.450754 4.830604 4.199816 14 H 3.199037 2.152715 2.895077 4.202116 4.811085 15 S 2.594459 2.606560 3.970400 4.965154 4.959169 16 O 3.518430 3.518607 4.793713 5.795073 5.796213 17 O 3.541135 3.553118 4.841145 5.843285 5.835373 18 H 2.148709 3.220148 4.426699 4.803295 4.175716 19 H 3.235963 2.164043 2.885321 4.207425 4.836610 6 7 8 9 10 6 C 0.000000 7 C 2.550732 0.000000 8 C 3.749163 2.690676 0.000000 9 H 3.906518 4.621691 2.808734 0.000000 10 H 3.415267 5.368497 4.699498 2.478972 0.000000 11 H 2.155830 4.700729 5.362186 4.309659 2.488711 12 H 1.087042 2.807070 4.612889 4.993472 4.308286 13 H 2.878422 1.109998 3.486493 5.344480 5.902314 14 H 4.415595 3.452835 1.109808 2.898234 4.977711 15 S 3.955257 1.759942 1.785580 4.487521 5.988662 16 O 4.795664 2.620268 2.626612 5.226114 6.787561 17 O 4.822637 2.624297 2.639120 5.277445 6.840653 18 H 2.860843 1.111754 3.485993 5.320017 5.872709 19 H 4.453966 3.492119 1.107551 2.861307 4.974205 11 12 13 14 15 11 H 0.000000 12 H 2.476813 0.000000 13 H 4.965366 2.856119 0.000000 14 H 5.880770 5.300986 4.016584 0.000000 15 S 5.979566 4.464930 2.426216 2.424716 0.000000 16 O 6.789142 5.230241 3.417599 3.412896 1.444240 17 O 6.828281 5.248879 2.713218 2.691094 1.443257 18 H 4.941352 2.844622 1.736350 4.386784 2.427130 19 H 5.908479 5.346629 4.415528 1.748196 2.437916 16 17 18 19 16 O 0.000000 17 O 2.495302 0.000000 18 H 2.707836 3.417476 0.000000 19 H 2.699048 3.405534 4.066993 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 0.692959 -0.704202 -0.008015 2 6 0 0.699188 0.714821 -0.009099 3 6 0 1.904047 1.408905 0.000095 4 6 0 3.110313 0.690712 0.005112 5 6 0 3.104350 -0.701897 0.001479 6 6 0 1.891952 -1.409853 -0.004004 7 6 0 -0.657819 -1.339924 -0.000147 8 6 0 -0.644906 1.350606 -0.025094 9 1 0 1.919269 2.496563 0.002649 10 1 0 4.053020 1.234687 0.011456 11 1 0 4.042123 -1.253990 0.004606 12 1 0 1.899741 -2.496867 -0.003424 13 1 0 -0.785355 -2.031859 -0.858668 14 1 0 -0.777717 1.984144 -0.926573 15 16 0 -1.805733 -0.005877 0.001999 16 8 0 -2.506302 0.019900 1.264682 17 8 0 -2.557660 -0.011296 -1.229896 18 1 0 -0.761704 -2.014502 0.877434 19 1 0 -0.786452 2.052013 0.820283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5290033 0.6787496 0.6025685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3034081661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006317 0.000290 -0.000328 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101276270982 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9971 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 -0.001272902 -0.000159429 0.000168522 2 6 -0.000431042 -0.000550677 -0.000349061 3 6 0.000224032 0.001743364 0.000155306 4 6 0.001926136 -0.000247946 0.000007965 5 6 -0.001876179 -0.000331683 -0.000028870 6 6 0.000540445 0.001255746 -0.000024439 7 6 -0.007170270 0.007259993 -0.000209855 8 6 -0.000017850 -0.002197249 0.002820601 9 1 0.000331931 -0.000394149 -0.000002523 10 1 0.000029589 0.000732328 -0.000012085 11 1 -0.000055557 0.000802814 0.000032139 12 1 -0.000604381 -0.000523916 0.000043143 13 1 0.000721126 -0.000673933 0.001109440 14 1 0.000856203 -0.000147845 0.000041997 15 16 0.007699377 0.000680010 -0.002942363 16 8 -0.000856408 -0.003071812 -0.001542352 17 8 -0.000296449 -0.002380461 0.002279442 18 1 0.000586387 -0.001634394 -0.000761844 19 1 -0.000334188 -0.000160759 -0.000785162 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699377 RMS 0.002021474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007512877 RMS 0.001037804 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.12D-03 DEPred=-9.22D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.4270D+00 3.6344D-01 Trust test= 1.22D+00 RLast= 1.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01653 0.01746 0.02011 0.02087 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02241 0.02783 Eigenvalues --- 0.05077 0.06177 0.06519 0.07822 0.08193 Eigenvalues --- 0.08496 0.09221 0.09566 0.10160 0.11557 Eigenvalues --- 0.12910 0.14547 0.16000 0.16000 0.16004 Eigenvalues --- 0.16127 0.21992 0.22060 0.22739 0.24013 Eigenvalues --- 0.24664 0.29959 0.32632 0.33654 0.33700 Eigenvalues --- 0.33807 0.33878 0.36302 0.37208 0.37230 Eigenvalues --- 0.37341 0.39191 0.40172 0.41879 0.42251 Eigenvalues --- 0.43661 0.45890 0.47005 0.47865 0.52904 Eigenvalues --- 0.57222 RFO step: Lambda=-3.09192493D-04 EMin= 1.65347582D-02 Quartic linear search produced a step of 0.30633. Iteration 1 RMS(Cart)= 0.00564887 RMS(Int)= 0.00007213 Iteration 2 RMS(Cart)= 0.00004248 RMS(Int)= 0.00005961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68159 0.00161 -0.00007 0.00097 0.00090 2.68250 R2 2.62906 0.00103 0.00093 0.00249 0.00342 2.63248 R3 2.82121 0.00023 0.00038 -0.00287 -0.00249 2.81872 R4 2.62769 0.00188 0.00132 0.00345 0.00477 2.63246 R5 2.80996 0.00265 -0.00130 0.00440 0.00310 2.81306 R6 2.65297 0.00044 -0.00361 0.00323 -0.00038 2.65259 R7 2.05558 0.00033 -0.00063 0.00132 0.00069 2.05627 R8 2.63168 0.00197 -0.00013 0.00565 0.00551 2.63720 R9 2.05680 0.00065 -0.00034 0.00224 0.00190 2.05871 R10 2.65313 0.00041 -0.00398 0.00348 -0.00051 2.65262 R11 2.05645 0.00072 -0.00028 0.00250 0.00222 2.05866 R12 2.05421 0.00060 -0.00075 0.00234 0.00159 2.05580 R13 2.09759 0.00050 -0.00406 0.00155 -0.00252 2.09507 R14 3.32581 0.00751 0.01578 0.00922 0.02499 3.35080 R15 2.10091 0.00037 -0.00860 0.00227 -0.00632 2.09459 R16 2.09723 0.00055 0.00179 0.00062 0.00240 2.09964 R17 3.37426 -0.00091 0.00024 -0.00339 -0.00315 3.37110 R18 2.09297 0.00042 -0.00231 0.00183 -0.00048 2.09248 R19 2.72922 0.00281 -0.00003 0.00375 0.00372 2.73293 R20 2.72736 0.00320 -0.00127 0.00618 0.00491 2.73227 A1 2.09835 0.00011 -0.00134 0.00093 -0.00041 2.09794 A2 2.01506 -0.00068 0.00275 -0.00176 0.00098 2.01604 A3 2.16973 0.00057 -0.00141 0.00085 -0.00056 2.16918 A4 2.09781 -0.00063 -0.00009 -0.00136 -0.00147 2.09634 A5 2.00822 0.00105 0.00174 0.00280 0.00453 2.01275 A6 2.17715 -0.00042 -0.00161 -0.00143 -0.00305 2.17410 A7 2.08195 0.00039 -0.00004 0.00189 0.00185 2.08379 A8 2.10743 -0.00061 -0.00032 -0.00407 -0.00439 2.10304 A9 2.09381 0.00021 0.00036 0.00219 0.00255 2.09635 A10 2.10352 -0.00008 0.00025 -0.00108 -0.00083 2.10268 A11 2.08122 0.00039 0.00028 0.00292 0.00319 2.08441 A12 2.09845 -0.00031 -0.00053 -0.00183 -0.00236 2.09609 A13 2.10360 -0.00013 0.00053 -0.00158 -0.00105 2.10255 A14 2.09859 -0.00030 -0.00072 -0.00173 -0.00245 2.09615 A15 2.08099 0.00043 0.00018 0.00331 0.00350 2.08449 A16 2.08113 0.00033 0.00069 0.00121 0.00190 2.08304 A17 2.10991 -0.00071 -0.00109 -0.00441 -0.00551 2.10440 A18 2.09214 0.00038 0.00040 0.00320 0.00360 2.09575 A19 1.94478 0.00018 0.00704 0.00009 0.00695 1.95173 A20 1.84146 -0.00010 -0.00453 0.00041 -0.00408 1.83738 A21 1.92526 0.00116 0.00965 0.00731 0.01686 1.94212 A22 1.98070 -0.00055 -0.00616 -0.00752 -0.01368 1.96702 A23 1.79421 0.00073 0.00030 0.00833 0.00817 1.80237 A24 1.98016 -0.00136 -0.00501 -0.00828 -0.01327 1.96689 A25 1.94013 0.00008 -0.00030 0.00343 0.00313 1.94325 A26 1.83658 0.00029 0.00065 -0.00134 -0.00070 1.83587 A27 1.95853 -0.00014 0.00210 -0.00358 -0.00150 1.95703 A28 1.94787 0.00031 -0.00135 0.00494 0.00357 1.95144 A29 1.81645 0.00006 0.00188 0.00067 0.00255 1.81900 A30 1.96757 -0.00060 -0.00304 -0.00391 -0.00695 1.96062 A31 1.72318 -0.00056 -0.00051 -0.00009 -0.00064 1.72254 A32 1.90814 0.00014 0.00197 0.00079 0.00276 1.91091 A33 1.91339 0.00008 -0.00656 -0.00109 -0.00763 1.90575 A34 1.89132 0.00160 -0.00500 0.00996 0.00497 1.89628 A35 1.90562 0.00002 0.00365 -0.00014 0.00350 1.90912 A36 2.08702 -0.00116 0.00535 -0.00780 -0.00246 2.08455 D1 -0.00520 -0.00005 -0.00172 -0.00040 -0.00213 -0.00733 D2 3.13297 -0.00007 0.00216 0.00031 0.00247 3.13544 D3 3.12802 0.00000 -0.00299 0.00231 -0.00069 3.12733 D4 -0.01699 -0.00002 0.00088 0.00302 0.00391 -0.01308 D5 0.00207 0.00005 0.00068 0.00095 0.00165 0.00371 D6 -3.14129 0.00005 0.00008 0.00230 0.00239 -3.13890 D7 -3.13038 0.00000 0.00206 -0.00200 0.00007 -3.13031 D8 0.00945 0.00000 0.00146 -0.00066 0.00081 0.01026 D9 2.15883 -0.00089 -0.00481 -0.01202 -0.01701 2.14182 D10 0.00186 -0.00026 0.00146 -0.00311 -0.00166 0.00020 D11 -2.14310 0.00079 0.00473 0.00248 0.00737 -2.13573 D12 -0.99151 -0.00084 -0.00614 -0.00918 -0.01551 -1.00702 D13 3.13470 -0.00021 0.00013 -0.00027 -0.00016 3.13454 D14 0.98974 0.00084 0.00340 0.00532 0.00887 0.99861 D15 0.00434 0.00002 0.00177 -0.00038 0.00139 0.00574 D16 -3.13806 0.00000 0.00077 0.00025 0.00102 -3.13704 D17 -3.13348 0.00004 -0.00253 -0.00117 -0.00367 -3.13715 D18 0.00730 0.00003 -0.00353 -0.00054 -0.00405 0.00326 D19 -2.08845 -0.00028 -0.00129 -0.00832 -0.00961 -2.09806 D20 0.02284 0.00031 -0.00268 -0.00130 -0.00401 0.01884 D21 2.16859 -0.00033 -0.00475 -0.00911 -0.01388 2.15472 D22 1.04954 -0.00031 0.00280 -0.00757 -0.00478 1.04477 D23 -3.12235 0.00028 0.00141 -0.00056 0.00083 -3.12152 D24 -0.97660 -0.00035 -0.00066 -0.00836 -0.00904 -0.98564 D25 -0.00044 0.00001 -0.00083 0.00062 -0.00021 -0.00065 D26 3.14069 0.00000 -0.00049 0.00049 0.00000 3.14069 D27 -3.14123 0.00003 0.00016 -0.00001 0.00017 -3.14106 D28 -0.00009 0.00001 0.00050 -0.00014 0.00037 0.00028 D29 -0.00269 -0.00001 -0.00020 -0.00006 -0.00027 -0.00296 D30 3.14075 -0.00003 0.00030 -0.00142 -0.00112 3.13963 D31 3.13936 0.00000 -0.00054 0.00006 -0.00047 3.13889 D32 -0.00038 -0.00002 -0.00004 -0.00129 -0.00133 -0.00171 D33 0.00184 -0.00002 0.00026 -0.00072 -0.00046 0.00138 D34 -3.13801 -0.00002 0.00085 -0.00204 -0.00118 -3.13919 D35 -3.14158 0.00000 -0.00023 0.00062 0.00039 -3.14120 D36 0.00175 0.00000 0.00036 -0.00070 -0.00034 0.00141 D37 0.01041 0.00037 -0.00270 0.00199 -0.00070 0.00971 D38 -1.96283 -0.00120 0.00242 -0.00924 -0.00679 -1.96961 D39 2.00119 0.00017 -0.00105 0.00143 0.00041 2.00159 D40 -2.12364 0.00055 -0.00456 0.00613 0.00158 -2.12206 D41 2.18631 -0.00102 0.00057 -0.00509 -0.00451 2.18180 D42 -0.13286 0.00035 -0.00291 0.00557 0.00269 -0.13018 D43 2.11991 0.00095 0.00326 0.00647 0.00967 2.12959 D44 0.14668 -0.00062 0.00838 -0.00476 0.00358 0.15026 D45 -2.17249 0.00075 0.00491 0.00591 0.01078 -2.16172 D46 -0.01885 -0.00037 0.00313 -0.00045 0.00268 -0.01617 D47 1.96764 0.00005 0.00349 0.00351 0.00701 1.97465 D48 -2.01570 -0.00022 0.00942 0.00085 0.01029 -2.00541 D49 2.08737 0.00007 0.00243 0.00559 0.00800 2.09537 D50 -2.20933 0.00050 0.00278 0.00955 0.01234 -2.19700 D51 0.09052 0.00023 0.00871 0.00689 0.01561 0.10613 D52 -2.15879 -0.00003 0.00190 0.00718 0.00906 -2.14973 D53 -0.17231 0.00039 0.00226 0.01114 0.01339 -0.15891 D54 2.12754 0.00012 0.00818 0.00848 0.01667 2.14422 Item Value Threshold Converged? Maximum Force 0.007513 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.024361 0.001800 NO RMS Displacement 0.005639 0.001200 NO Predicted change in Energy=-2.163845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.454485 -1.594003 -0.005469 2 6 0 -3.034996 -1.594711 -0.014116 3 6 0 -2.335513 -0.390023 -0.012922 4 6 0 -3.047144 0.819786 0.003902 5 6 0 -4.442612 0.819933 0.018542 6 6 0 -5.154583 -0.389801 0.013073 7 6 0 -5.097704 -2.939620 -0.026841 8 6 0 -2.399043 -2.940588 -0.025667 9 1 0 -1.247457 -0.383251 -0.023783 10 1 0 -2.500690 1.762243 0.005700 11 1 0 -4.988736 1.762438 0.033414 12 1 0 -6.242399 -0.382259 0.022304 13 1 0 -5.772069 -3.087948 0.840552 14 1 0 -1.750051 -3.088768 0.863912 15 16 0 -3.755856 -4.098366 -0.056438 16 8 0 -3.744262 -4.790764 -1.326069 17 8 0 -3.761593 -4.863663 1.170261 18 1 0 -5.775334 -3.047697 -0.897306 19 1 0 -1.714787 -3.071229 -0.886381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419516 0.000000 3 C 2.437143 1.393037 0.000000 4 C 2.794114 2.414595 1.403688 0.000000 5 C 2.414084 2.795167 2.429989 1.395544 0.000000 6 C 1.393048 2.438278 2.819190 2.429915 1.403706 7 C 1.491601 2.462459 3.759035 4.282392 3.816470 8 C 2.457344 1.488608 2.551388 3.815930 4.280145 9 H 3.428015 2.159404 1.088131 2.164934 3.414448 10 H 3.883533 3.399267 2.158675 1.089422 2.158512 11 H 3.398916 3.884561 3.416844 2.158528 1.089398 12 H 2.160030 3.429111 3.907053 3.413928 2.164374 13 H 2.164174 3.232921 4.451644 4.836898 4.208882 14 H 3.210002 2.157364 2.897384 4.207002 4.821045 15 S 2.600484 2.605708 3.971282 4.969319 4.966580 16 O 3.530961 3.526901 4.803692 5.808018 5.811677 17 O 3.543038 3.552004 4.842219 5.845718 5.838964 18 H 2.157137 3.225003 4.435959 4.817948 4.192075 19 H 3.234834 2.164232 2.887403 4.208061 4.837463 6 7 8 9 10 6 C 0.000000 7 C 2.550766 0.000000 8 C 3.755132 2.698661 0.000000 9 H 3.907306 4.621627 2.804661 0.000000 10 H 3.416797 5.371504 4.704034 2.484876 0.000000 11 H 2.158715 4.703706 5.369213 4.313285 2.488201 12 H 1.087881 2.802292 4.617222 4.995155 4.312720 13 H 2.888945 1.108666 3.485592 5.341776 5.909589 14 H 4.427097 3.467343 1.111080 2.891440 4.983201 15 S 3.964180 1.773168 1.783911 4.482768 5.993833 16 O 4.811526 2.635627 2.631313 5.230311 6.801616 17 O 4.826484 2.630625 2.642916 5.274534 6.844612 18 H 2.877244 1.108409 3.488634 5.325785 5.888483 19 H 4.453231 3.492886 1.107295 2.861415 4.977540 11 12 13 14 15 11 H 0.000000 12 H 2.484254 0.000000 13 H 4.979088 2.865570 0.000000 14 H 5.891774 5.311750 4.022086 0.000000 15 S 5.989748 4.471974 2.427066 2.426847 0.000000 16 O 6.807449 5.243445 3.421379 3.416092 1.446206 17 O 6.833997 5.249303 2.702570 2.700074 1.445857 18 H 4.962094 2.858040 1.738326 4.393913 2.426778 19 H 5.910084 5.343738 4.409548 1.750737 2.431003 16 17 18 19 16 O 0.000000 17 O 2.497454 0.000000 18 H 2.710604 3.409943 0.000000 19 H 2.696089 3.410574 4.060629 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 0.695568 -0.706956 -0.006265 2 6 0 0.697932 0.712549 -0.011196 3 6 0 1.904090 1.409438 -0.002142 4 6 0 3.112411 0.695120 0.004843 5 6 0 3.109623 -0.700420 0.003544 6 6 0 1.898333 -1.409746 -0.001186 7 6 0 -0.651661 -1.347092 0.002339 8 6 0 -0.646540 1.351429 -0.024642 9 1 0 1.913156 2.497531 -0.001587 10 1 0 4.056027 1.239537 0.011069 11 1 0 4.051013 -1.248655 0.007143 12 1 0 1.903556 -2.497614 0.000087 13 1 0 -0.789317 -2.029428 -0.860568 14 1 0 -0.780759 1.992174 -0.922379 15 16 0 -1.807686 -0.002574 0.002819 16 8 0 -2.517807 0.022659 1.262424 17 8 0 -2.555701 -0.018454 -1.234405 18 1 0 -0.773469 -2.016114 0.877635 19 1 0 -0.787708 2.044181 0.827572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5235603 0.6769332 0.6009635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0300553703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000695 0.000355 -0.000345 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101552773112 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9971 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 -0.000715286 0.000365333 -0.000005743 2 6 -0.000370066 0.000816512 -0.000506784 3 6 -0.000749226 0.000683041 0.000269252 4 6 0.000188361 -0.000790055 0.000011499 5 6 -0.000162925 -0.000753842 0.000018721 6 6 0.001042580 0.000774263 -0.000007652 7 6 -0.001436942 0.002142009 -0.000044985 8 6 -0.000881643 -0.001794849 0.002596941 9 1 0.000085921 -0.000111264 0.000003417 10 1 -0.000153129 0.000024400 -0.000006866 11 1 0.000155829 0.000025355 -0.000012319 12 1 -0.000167611 -0.000165368 -0.000015133 13 1 0.000197021 -0.000007129 0.001189503 14 1 0.000219521 0.000113991 -0.000504352 15 16 0.003306396 0.001073384 -0.001198332 16 8 -0.000733186 -0.001255174 0.000419011 17 8 0.000136728 -0.000881113 -0.000066953 18 1 -0.000237855 -0.000412353 -0.001346424 19 1 0.000275514 0.000152859 -0.000792800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306396 RMS 0.000882730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436816 RMS 0.000432638 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.77D-04 DEPred=-2.16D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.4270D+00 2.0211D-01 Trust test= 1.28D+00 RLast= 6.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01616 0.01689 0.02018 0.02087 0.02128 Eigenvalues --- 0.02133 0.02187 0.02223 0.02244 0.02766 Eigenvalues --- 0.04844 0.06179 0.06499 0.07326 0.07999 Eigenvalues --- 0.09065 0.09288 0.09542 0.09945 0.11380 Eigenvalues --- 0.12344 0.14526 0.15829 0.16000 0.16001 Eigenvalues --- 0.16012 0.21998 0.22380 0.22672 0.23958 Eigenvalues --- 0.24626 0.28908 0.32348 0.33654 0.33749 Eigenvalues --- 0.33805 0.33879 0.36290 0.37142 0.37236 Eigenvalues --- 0.37344 0.39047 0.39856 0.41716 0.42234 Eigenvalues --- 0.43426 0.46122 0.47034 0.47983 0.49472 Eigenvalues --- 0.60121 RFO step: Lambda=-7.87768824D-05 EMin= 1.61648737D-02 Quartic linear search produced a step of 0.37900. Iteration 1 RMS(Cart)= 0.00485125 RMS(Int)= 0.00002612 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68250 -0.00009 0.00034 -0.00085 -0.00051 2.68199 R2 2.63248 -0.00034 0.00130 -0.00113 0.00017 2.63265 R3 2.81872 -0.00026 -0.00094 -0.00061 -0.00155 2.81717 R4 2.63246 -0.00026 0.00181 -0.00133 0.00048 2.63294 R5 2.81306 0.00110 0.00118 0.00157 0.00275 2.81581 R6 2.65259 -0.00088 -0.00014 -0.00291 -0.00306 2.64953 R7 2.05627 0.00009 0.00026 0.00009 0.00035 2.05662 R8 2.63720 -0.00042 0.00209 -0.00225 -0.00016 2.63704 R9 2.05871 -0.00006 0.00072 -0.00072 0.00000 2.05871 R10 2.65262 -0.00086 -0.00019 -0.00282 -0.00302 2.64960 R11 2.05866 -0.00006 0.00084 -0.00079 0.00005 2.05872 R12 2.05580 0.00017 0.00060 0.00017 0.00077 2.05657 R13 2.09507 0.00081 -0.00095 0.00231 0.00136 2.09643 R14 3.35080 0.00244 0.00947 0.00157 0.01104 3.36184 R15 2.09459 0.00124 -0.00240 0.00370 0.00130 2.09589 R16 2.09964 -0.00029 0.00091 -0.00131 -0.00040 2.09924 R17 3.37110 -0.00100 -0.00120 -0.00321 -0.00440 3.36670 R18 2.09248 0.00077 -0.00018 0.00228 0.00209 2.09458 R19 2.73293 0.00023 0.00141 -0.00048 0.00093 2.73386 R20 2.73227 0.00041 0.00186 -0.00028 0.00159 2.73386 A1 2.09794 -0.00008 -0.00016 -0.00056 -0.00071 2.09723 A2 2.01604 -0.00042 0.00037 -0.00121 -0.00084 2.01520 A3 2.16918 0.00050 -0.00021 0.00178 0.00157 2.17075 A4 2.09634 -0.00019 -0.00056 -0.00007 -0.00063 2.09570 A5 2.01275 0.00039 0.00172 0.00064 0.00235 2.01510 A6 2.17410 -0.00020 -0.00116 -0.00056 -0.00172 2.17238 A7 2.08379 0.00008 0.00070 -0.00010 0.00060 2.08439 A8 2.10304 -0.00016 -0.00167 -0.00018 -0.00184 2.10120 A9 2.09635 0.00007 0.00097 0.00028 0.00124 2.09759 A10 2.10268 0.00008 -0.00032 0.00035 0.00003 2.10272 A11 2.08441 0.00011 0.00121 0.00047 0.00168 2.08609 A12 2.09609 -0.00019 -0.00089 -0.00082 -0.00171 2.09438 A13 2.10255 0.00005 -0.00040 0.00036 -0.00004 2.10252 A14 2.09615 -0.00018 -0.00093 -0.00082 -0.00175 2.09440 A15 2.08449 0.00013 0.00133 0.00046 0.00179 2.08627 A16 2.08304 0.00006 0.00072 0.00004 0.00076 2.08379 A17 2.10440 -0.00020 -0.00209 -0.00050 -0.00259 2.10181 A18 2.09575 0.00014 0.00137 0.00047 0.00183 2.09758 A19 1.95173 -0.00032 0.00263 -0.00232 0.00025 1.95198 A20 1.83738 0.00022 -0.00155 0.00071 -0.00083 1.83655 A21 1.94212 0.00025 0.00639 0.00068 0.00705 1.94917 A22 1.96702 -0.00018 -0.00518 -0.00217 -0.00737 1.95965 A23 1.80237 0.00052 0.00309 0.00536 0.00833 1.81070 A24 1.96689 -0.00052 -0.00503 -0.00243 -0.00745 1.95944 A25 1.94325 0.00006 0.00119 0.00102 0.00219 1.94545 A26 1.83587 0.00019 -0.00027 0.00020 -0.00007 1.83580 A27 1.95703 -0.00036 -0.00057 -0.00411 -0.00470 1.95233 A28 1.95144 0.00019 0.00135 0.00307 0.00442 1.95586 A29 1.81900 -0.00004 0.00097 -0.00071 0.00027 1.81927 A30 1.96062 -0.00005 -0.00263 0.00057 -0.00207 1.95855 A31 1.72254 -0.00040 -0.00024 -0.00032 -0.00056 1.72198 A32 1.91091 -0.00009 0.00105 -0.00088 0.00016 1.91107 A33 1.90575 0.00042 -0.00289 0.00261 -0.00028 1.90547 A34 1.89628 0.00112 0.00188 0.00660 0.00848 1.90476 A35 1.90912 -0.00008 0.00133 -0.00118 0.00015 1.90927 A36 2.08455 -0.00087 -0.00093 -0.00579 -0.00674 2.07782 D1 -0.00733 0.00001 -0.00081 0.00257 0.00176 -0.00557 D2 3.13544 -0.00003 0.00094 0.00079 0.00174 3.13718 D3 3.12733 0.00010 -0.00026 0.00526 0.00500 3.13233 D4 -0.01308 0.00005 0.00148 0.00349 0.00498 -0.00811 D5 0.00371 0.00001 0.00062 -0.00116 -0.00054 0.00318 D6 -3.13890 0.00001 0.00090 -0.00050 0.00040 -3.13850 D7 -3.13031 -0.00008 0.00003 -0.00409 -0.00407 -3.13438 D8 0.01026 -0.00007 0.00031 -0.00344 -0.00313 0.00713 D9 2.14182 -0.00042 -0.00645 -0.00659 -0.01308 2.12874 D10 0.00020 -0.00016 -0.00063 -0.00305 -0.00368 -0.00348 D11 -2.13573 0.00019 0.00279 -0.00094 0.00189 -2.13384 D12 -1.00702 -0.00033 -0.00588 -0.00378 -0.00970 -1.01672 D13 3.13454 -0.00007 -0.00006 -0.00024 -0.00030 3.13424 D14 0.99861 0.00027 0.00336 0.00187 0.00528 1.00389 D15 0.00574 -0.00002 0.00053 -0.00223 -0.00171 0.00403 D16 -3.13704 -0.00002 0.00039 -0.00146 -0.00107 -3.13811 D17 -3.13715 0.00003 -0.00139 -0.00029 -0.00168 -3.13883 D18 0.00326 0.00003 -0.00153 0.00049 -0.00104 0.00221 D19 -2.09806 -0.00028 -0.00364 -0.00642 -0.01007 -2.10814 D20 0.01884 0.00010 -0.00152 -0.00202 -0.00354 0.01529 D21 2.15472 -0.00004 -0.00526 -0.00357 -0.00883 2.14589 D22 1.04477 -0.00033 -0.00181 -0.00828 -0.01010 1.03467 D23 -3.12152 0.00005 0.00031 -0.00389 -0.00357 -3.12509 D24 -0.98564 -0.00009 -0.00343 -0.00543 -0.00885 -0.99449 D25 -0.00065 0.00001 -0.00008 0.00054 0.00047 -0.00018 D26 3.14069 0.00001 0.00000 0.00100 0.00100 -3.14150 D27 -3.14106 0.00001 0.00006 -0.00023 -0.00017 -3.14123 D28 0.00028 0.00001 0.00014 0.00022 0.00036 0.00064 D29 -0.00296 0.00001 -0.00010 0.00085 0.00075 -0.00221 D30 3.13963 0.00000 -0.00043 0.00053 0.00011 3.13974 D31 3.13889 0.00001 -0.00018 0.00040 0.00022 3.13911 D32 -0.00171 0.00000 -0.00050 0.00008 -0.00042 -0.00213 D33 0.00138 -0.00002 -0.00017 -0.00053 -0.00071 0.00068 D34 -3.13919 -0.00002 -0.00045 -0.00119 -0.00164 -3.14083 D35 -3.14120 -0.00001 0.00015 -0.00022 -0.00007 -3.14127 D36 0.00141 -0.00001 -0.00013 -0.00087 -0.00100 0.00041 D37 0.00971 0.00018 -0.00026 0.00156 0.00130 0.01101 D38 -1.96961 -0.00085 -0.00257 -0.00533 -0.00789 -1.97750 D39 2.00159 0.00005 0.00015 0.00096 0.00112 2.00271 D40 -2.12206 0.00053 0.00060 0.00522 0.00582 -2.11624 D41 2.18180 -0.00050 -0.00171 -0.00167 -0.00338 2.17843 D42 -0.13018 0.00040 0.00102 0.00462 0.00564 -0.12454 D43 2.12959 0.00034 0.00367 0.00147 0.00512 2.13471 D44 0.15026 -0.00069 0.00136 -0.00542 -0.00407 0.14619 D45 -2.16172 0.00021 0.00408 0.00087 0.00494 -2.15678 D46 -0.01617 -0.00015 0.00101 0.00016 0.00117 -0.01500 D47 1.97465 -0.00007 0.00266 0.00116 0.00382 1.97846 D48 -2.00541 -0.00041 0.00390 -0.00221 0.00169 -2.00372 D49 2.09537 0.00014 0.00303 0.00323 0.00626 2.10164 D50 -2.19700 0.00022 0.00468 0.00423 0.00891 -2.18809 D51 0.10613 -0.00012 0.00592 0.00086 0.00679 0.11292 D52 -2.14973 0.00019 0.00343 0.00474 0.00817 -2.14156 D53 -0.15891 0.00027 0.00508 0.00574 0.01081 -0.14810 D54 2.14422 -0.00007 0.00632 0.00237 0.00869 2.15291 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.018413 0.001800 NO RMS Displacement 0.004851 0.001200 NO Predicted change in Energy=-6.087908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.456735 -1.591991 -0.008345 2 6 0 -3.037499 -1.594320 -0.013753 3 6 0 -2.337272 -0.389783 -0.008425 4 6 0 -3.046788 0.819409 0.007212 5 6 0 -4.442212 0.821148 0.017172 6 6 0 -5.154686 -0.386422 0.009015 7 6 0 -5.099937 -2.936743 -0.027287 8 6 0 -2.399277 -2.940718 -0.026664 9 1 0 -1.248987 -0.385567 -0.015798 10 1 0 -2.500877 1.762173 0.011309 11 1 0 -4.985664 1.765245 0.031057 12 1 0 -6.242930 -0.379687 0.016126 13 1 0 -5.766537 -3.087745 0.846542 14 1 0 -1.743625 -3.088302 0.857853 15 16 0 -3.753002 -4.098539 -0.056832 16 8 0 -3.748525 -4.800508 -1.321804 17 8 0 -3.758286 -4.863519 1.171055 18 1 0 -5.776285 -3.055178 -0.898278 19 1 0 -1.720190 -3.067243 -0.893489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419248 0.000000 3 C 2.436684 1.393290 0.000000 4 C 2.793393 2.413838 1.402070 0.000000 5 C 2.413318 2.794398 2.428534 1.395460 0.000000 6 C 1.393138 2.437625 2.817469 2.428428 1.402109 7 C 1.490780 2.460880 3.757616 4.280804 3.815275 8 C 2.460189 1.490061 2.551754 3.815622 4.281021 9 H 3.427122 2.158672 1.088319 2.164391 3.413786 10 H 3.882806 3.399211 2.158256 1.089422 2.157393 11 H 3.398875 3.883816 3.414627 2.157409 1.089427 12 H 2.158883 3.427975 3.905748 3.413683 2.164392 13 H 2.164184 3.227703 4.446327 4.833979 4.209648 14 H 3.217174 2.160044 2.895662 4.206189 4.824200 15 S 2.603914 2.604786 3.970076 4.968807 4.968279 16 O 3.538547 3.534996 4.813636 5.817404 5.820402 17 O 3.547070 3.551192 4.839914 5.844350 5.840774 18 H 2.161969 3.227606 4.441056 4.825193 4.200441 19 H 3.232418 2.163040 2.886680 4.204425 4.833041 6 7 8 9 10 6 C 0.000000 7 C 2.551167 0.000000 8 C 3.757390 2.700662 0.000000 9 H 3.905778 4.619355 2.802157 0.000000 10 H 3.414552 5.369954 4.704142 2.486112 0.000000 11 H 2.158408 4.703738 5.370178 4.311722 2.484867 12 H 1.088289 2.801224 4.618915 4.994049 4.311676 13 H 2.893606 1.109384 3.481744 5.334196 5.906255 14 H 4.433510 3.474373 1.110869 2.883176 4.981684 15 S 3.968484 1.779010 1.781580 4.478608 5.993363 16 O 4.820013 2.641157 2.637551 5.238802 6.811945 17 O 4.831632 2.636004 2.641703 5.268515 6.842944 18 H 2.886491 1.109099 3.489555 5.329355 5.895975 19 H 4.449391 3.491422 1.108402 2.860726 4.975077 11 12 13 14 15 11 H 0.000000 12 H 2.486297 0.000000 13 H 4.982598 2.872302 0.000000 14 H 5.895025 5.318726 4.022928 0.000000 15 S 5.992590 4.476039 2.427367 2.427926 0.000000 16 O 6.816880 5.249360 3.421645 3.420845 1.446698 17 O 6.837146 5.254719 2.700325 2.703396 1.446696 18 H 4.972446 2.865684 1.745151 4.398573 2.426996 19 H 5.905171 5.339058 4.404663 1.751626 2.428146 16 17 18 19 16 O 0.000000 17 O 2.493675 0.000000 18 H 2.708757 3.409481 0.000000 19 H 2.702185 3.412153 4.056116 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 0.698121 -0.708767 -0.005282 2 6 0 0.698225 0.710476 -0.008808 3 6 0 1.903953 1.408632 -0.001365 4 6 0 3.111988 0.697003 0.004678 5 6 0 3.111401 -0.698457 0.003495 6 6 0 1.902579 -1.408837 -0.001087 7 6 0 -0.647899 -1.349578 -0.001469 8 6 0 -0.647089 1.351027 -0.019084 9 1 0 1.909988 2.496934 -0.000756 10 1 0 4.055679 1.241294 0.010591 11 1 0 4.054637 -1.243570 0.006471 12 1 0 1.907490 -2.497114 -0.001277 13 1 0 -0.787624 -2.021412 -0.873162 14 1 0 -0.780905 2.001344 -0.909708 15 16 0 -1.807614 -0.000535 0.003073 16 8 0 -2.527513 0.013084 1.257863 17 8 0 -2.555044 -0.012264 -1.235531 18 1 0 -0.779919 -2.020230 0.871971 19 1 0 -0.784740 2.035769 0.841576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5256276 0.6761101 0.6002452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9620051770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001560 0.000275 -0.000217 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101626946816 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9971 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 -0.000289479 -0.000329120 -0.000050870 2 6 -0.000133501 0.000250865 -0.000255464 3 6 0.000168556 -0.000268192 0.000156167 4 6 0.000230599 0.000220217 -0.000026710 5 6 -0.000234794 0.000221573 0.000044546 6 6 -0.000057267 -0.000079203 0.000015966 7 6 0.000173730 -0.000177181 -0.000141668 8 6 -0.000847456 -0.000818570 0.001153352 9 1 0.000085742 -0.000004881 0.000016479 10 1 0.000004768 0.000035018 0.000019296 11 1 -0.000004359 0.000022643 -0.000019052 12 1 -0.000076525 -0.000023897 -0.000044830 13 1 0.000104406 0.000254325 0.000481202 14 1 -0.000023144 0.000101771 -0.000431568 15 16 0.000857996 0.000444435 -0.000069249 16 8 -0.000308361 -0.000099535 0.000531045 17 8 0.000159513 -0.000096995 -0.000413999 18 1 -0.000121148 0.000191632 -0.000566591 19 1 0.000310724 0.000155099 -0.000398053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153352 RMS 0.000329541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609112 RMS 0.000168182 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.42D-05 DEPred=-6.09D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.4270D+00 1.3634D-01 Trust test= 1.22D+00 RLast= 4.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01489 0.01676 0.01993 0.02087 0.02126 Eigenvalues --- 0.02133 0.02187 0.02220 0.02242 0.02774 Eigenvalues --- 0.04767 0.06184 0.06505 0.07019 0.07915 Eigenvalues --- 0.08756 0.09145 0.09571 0.10329 0.11263 Eigenvalues --- 0.11830 0.14022 0.15817 0.16000 0.16002 Eigenvalues --- 0.16015 0.21972 0.22017 0.22645 0.24004 Eigenvalues --- 0.24493 0.28036 0.32035 0.33654 0.33765 Eigenvalues --- 0.33812 0.33894 0.36268 0.36749 0.37229 Eigenvalues --- 0.37330 0.38212 0.39776 0.41345 0.42181 Eigenvalues --- 0.44018 0.46231 0.47567 0.48584 0.52002 Eigenvalues --- 0.59917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.29801841D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26014 -0.26014 Iteration 1 RMS(Cart)= 0.00308865 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00006 -0.00013 0.00027 0.00014 2.68213 R2 2.63265 0.00013 0.00004 0.00028 0.00033 2.63298 R3 2.81717 -0.00031 -0.00040 -0.00016 -0.00056 2.81660 R4 2.63294 0.00004 0.00012 0.00016 0.00029 2.63322 R5 2.81581 0.00017 0.00071 0.00037 0.00108 2.81689 R6 2.64953 0.00028 -0.00080 0.00111 0.00031 2.64984 R7 2.05662 0.00009 0.00009 0.00025 0.00034 2.05696 R8 2.63704 0.00036 -0.00004 0.00103 0.00099 2.63803 R9 2.05871 0.00003 0.00000 0.00018 0.00018 2.05889 R10 2.64960 0.00028 -0.00078 0.00108 0.00030 2.64990 R11 2.05872 0.00002 0.00001 0.00014 0.00015 2.05887 R12 2.05657 0.00008 0.00020 0.00017 0.00037 2.05694 R13 2.09643 0.00028 0.00035 0.00079 0.00114 2.09757 R14 3.36184 0.00022 0.00287 -0.00142 0.00145 3.36329 R15 2.09589 0.00050 0.00034 0.00142 0.00176 2.09766 R16 2.09924 -0.00037 -0.00010 -0.00095 -0.00105 2.09819 R17 3.36670 -0.00061 -0.00115 -0.00160 -0.00274 3.36396 R18 2.09458 0.00048 0.00054 0.00122 0.00177 2.09634 R19 2.73386 -0.00042 0.00024 -0.00090 -0.00066 2.73320 R20 2.73386 -0.00030 0.00041 -0.00073 -0.00032 2.73354 A1 2.09723 0.00000 -0.00018 -0.00010 -0.00028 2.09695 A2 2.01520 -0.00015 -0.00022 -0.00058 -0.00080 2.01440 A3 2.17075 0.00015 0.00041 0.00068 0.00109 2.17183 A4 2.09570 0.00015 -0.00016 0.00062 0.00046 2.09616 A5 2.01510 -0.00004 0.00061 -0.00058 0.00003 2.01513 A6 2.17238 -0.00011 -0.00045 -0.00004 -0.00049 2.17189 A7 2.08439 -0.00004 0.00016 -0.00029 -0.00014 2.08426 A8 2.10120 0.00002 -0.00048 0.00028 -0.00020 2.10099 A9 2.09759 0.00003 0.00032 0.00001 0.00034 2.09793 A10 2.10272 -0.00006 0.00001 -0.00017 -0.00016 2.10256 A11 2.08609 0.00005 0.00044 -0.00001 0.00043 2.08652 A12 2.09438 0.00002 -0.00045 0.00017 -0.00027 2.09410 A13 2.10252 -0.00005 -0.00001 -0.00004 -0.00005 2.10247 A14 2.09440 0.00002 -0.00046 0.00016 -0.00029 2.09410 A15 2.08627 0.00003 0.00047 -0.00013 0.00034 2.08661 A16 2.08379 0.00000 0.00020 -0.00002 0.00018 2.08397 A17 2.10181 -0.00003 -0.00067 0.00005 -0.00062 2.10119 A18 2.09758 0.00003 0.00048 -0.00003 0.00045 2.09803 A19 1.95198 -0.00031 0.00007 -0.00239 -0.00233 1.94965 A20 1.83655 0.00018 -0.00022 0.00073 0.00051 1.83705 A21 1.94917 -0.00013 0.00183 -0.00189 -0.00006 1.94912 A22 1.95965 0.00003 -0.00192 0.00082 -0.00110 1.95855 A23 1.81070 0.00022 0.00217 0.00181 0.00396 1.81466 A24 1.95944 0.00000 -0.00194 0.00081 -0.00113 1.95831 A25 1.94545 0.00000 0.00057 0.00019 0.00075 1.94620 A26 1.83580 0.00016 -0.00002 0.00060 0.00058 1.83638 A27 1.95233 -0.00026 -0.00122 -0.00180 -0.00302 1.94930 A28 1.95586 0.00003 0.00115 0.00085 0.00200 1.95786 A29 1.81927 -0.00005 0.00007 -0.00106 -0.00099 1.81828 A30 1.95855 0.00011 -0.00054 0.00121 0.00066 1.95921 A31 1.72198 -0.00014 -0.00015 -0.00015 -0.00029 1.72168 A32 1.91107 -0.00015 0.00004 -0.00124 -0.00120 1.90987 A33 1.90547 0.00028 -0.00007 0.00208 0.00201 1.90748 A34 1.90476 0.00037 0.00221 0.00201 0.00421 1.90897 A35 1.90927 -0.00006 0.00004 -0.00073 -0.00069 1.90858 A36 2.07782 -0.00027 -0.00175 -0.00168 -0.00344 2.07438 D1 -0.00557 0.00003 0.00046 0.00215 0.00261 -0.00297 D2 3.13718 0.00001 0.00045 0.00106 0.00152 3.13869 D3 3.13233 0.00008 0.00130 0.00327 0.00457 3.13690 D4 -0.00811 0.00006 0.00129 0.00219 0.00348 -0.00463 D5 0.00318 -0.00002 -0.00014 -0.00127 -0.00141 0.00177 D6 -3.13850 -0.00002 0.00010 -0.00135 -0.00124 -3.13974 D7 -3.13438 -0.00006 -0.00106 -0.00249 -0.00355 -3.13793 D8 0.00713 -0.00007 -0.00081 -0.00257 -0.00339 0.00374 D9 2.12874 -0.00007 -0.00340 -0.00134 -0.00474 2.12400 D10 -0.00348 -0.00004 -0.00096 -0.00143 -0.00239 -0.00587 D11 -2.13384 -0.00007 0.00049 -0.00180 -0.00131 -2.13515 D12 -1.01672 -0.00002 -0.00252 -0.00016 -0.00269 -1.01940 D13 3.13424 0.00001 -0.00008 -0.00025 -0.00033 3.13391 D14 1.00389 -0.00003 0.00137 -0.00063 0.00075 1.00464 D15 0.00403 -0.00003 -0.00044 -0.00157 -0.00202 0.00201 D16 -3.13811 -0.00003 -0.00028 -0.00138 -0.00166 -3.13977 D17 -3.13883 0.00000 -0.00044 -0.00039 -0.00082 -3.13965 D18 0.00221 0.00000 -0.00027 -0.00019 -0.00047 0.00175 D19 -2.10814 -0.00018 -0.00262 -0.00327 -0.00589 -2.11403 D20 0.01529 -0.00004 -0.00092 -0.00175 -0.00267 0.01262 D21 2.14589 0.00005 -0.00230 -0.00093 -0.00322 2.14267 D22 1.03467 -0.00020 -0.00263 -0.00441 -0.00704 1.02764 D23 -3.12509 -0.00006 -0.00093 -0.00289 -0.00382 -3.12891 D24 -0.99449 0.00003 -0.00230 -0.00206 -0.00436 -0.99885 D25 -0.00018 0.00001 0.00012 0.00015 0.00028 0.00009 D26 -3.14150 0.00000 0.00026 -0.00002 0.00024 -3.14126 D27 -3.14123 0.00000 -0.00004 -0.00004 -0.00008 -3.14131 D28 0.00064 0.00000 0.00009 -0.00021 -0.00011 0.00053 D29 -0.00221 0.00001 0.00020 0.00072 0.00092 -0.00129 D30 3.13974 0.00001 0.00003 0.00068 0.00071 3.14045 D31 3.13911 0.00002 0.00006 0.00090 0.00095 3.14006 D32 -0.00213 0.00002 -0.00011 0.00086 0.00075 -0.00139 D33 0.00068 -0.00001 -0.00018 -0.00016 -0.00034 0.00034 D34 -3.14083 0.00000 -0.00043 -0.00008 -0.00050 -3.14134 D35 -3.14127 -0.00001 -0.00002 -0.00012 -0.00013 -3.14140 D36 0.00041 0.00000 -0.00026 -0.00004 -0.00030 0.00011 D37 0.01101 0.00001 0.00034 0.00032 0.00066 0.01167 D38 -1.97750 -0.00028 -0.00205 -0.00144 -0.00349 -1.98099 D39 2.00271 -0.00003 0.00029 0.00011 0.00041 2.00312 D40 -2.11624 0.00026 0.00151 0.00230 0.00382 -2.11242 D41 2.17843 -0.00003 -0.00088 0.00055 -0.00033 2.17810 D42 -0.12454 0.00022 0.00147 0.00210 0.00357 -0.12097 D43 2.13471 -0.00004 0.00133 -0.00106 0.00027 2.13498 D44 0.14619 -0.00033 -0.00106 -0.00282 -0.00388 0.14232 D45 -2.15678 -0.00008 0.00128 -0.00126 0.00002 -2.15675 D46 -0.01500 0.00002 0.00030 0.00076 0.00106 -0.01394 D47 1.97846 -0.00009 0.00099 -0.00003 0.00096 1.97942 D48 -2.00372 -0.00021 0.00044 -0.00125 -0.00081 -2.00453 D49 2.10164 0.00014 0.00163 0.00185 0.00348 2.10512 D50 -2.18809 0.00003 0.00232 0.00106 0.00338 -2.18471 D51 0.11292 -0.00009 0.00177 -0.00016 0.00161 0.11453 D52 -2.14156 0.00016 0.00212 0.00188 0.00400 -2.13756 D53 -0.14810 0.00005 0.00281 0.00109 0.00390 -0.14420 D54 2.15291 -0.00007 0.00226 -0.00013 0.00213 2.15504 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.010597 0.001800 NO RMS Displacement 0.003089 0.001200 NO Predicted change in Energy=-1.096824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457732 -1.591703 -0.010283 2 6 0 -3.038420 -1.594231 -0.014222 3 6 0 -2.337393 -0.390004 -0.005508 4 6 0 -3.046452 0.819653 0.009603 5 6 0 -4.442422 0.821831 0.016017 6 6 0 -5.155275 -0.385682 0.005882 7 6 0 -5.099893 -2.936656 -0.026721 8 6 0 -2.400094 -2.941205 -0.027984 9 1 0 -1.248911 -0.386669 -0.010191 10 1 0 -2.500462 1.762466 0.016119 11 1 0 -4.985374 1.766321 0.028846 12 1 0 -6.243729 -0.379145 0.010695 13 1 0 -5.763331 -3.085568 0.850633 14 1 0 -1.740807 -3.088284 0.853208 15 16 0 -3.752193 -4.098741 -0.056238 16 8 0 -3.753234 -4.804660 -1.318618 17 8 0 -3.753959 -4.863847 1.171382 18 1 0 -5.776834 -3.057158 -0.898157 19 1 0 -1.722799 -3.065007 -0.897795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419320 0.000000 3 C 2.437200 1.393441 0.000000 4 C 2.794055 2.414015 1.402234 0.000000 5 C 2.413726 2.794546 2.429023 1.395986 0.000000 6 C 1.393311 2.437636 2.817909 2.428988 1.402266 7 C 1.490483 2.460067 3.757299 4.281097 3.815798 8 C 2.460761 1.490633 2.552070 3.816181 4.281760 9 H 3.427629 2.158835 1.088498 2.164892 3.414626 10 H 3.883562 3.399667 2.158746 1.089515 2.157777 11 H 3.399451 3.884044 3.415073 2.157770 1.089507 12 H 2.158823 3.427981 3.906384 3.414630 2.164966 13 H 2.162729 3.224469 4.442532 4.831098 4.208224 14 H 3.219791 2.160655 2.893791 4.205752 4.825827 15 S 2.604830 2.604574 3.969757 4.969206 4.969272 16 O 3.539937 3.538257 4.818512 5.822079 5.823541 17 O 3.549444 3.550780 4.838078 5.844011 5.842583 18 H 2.162385 3.228066 4.443004 4.827906 4.202728 19 H 3.230815 2.162115 2.886095 4.203096 4.831036 6 7 8 9 10 6 C 0.000000 7 C 2.551783 0.000000 8 C 3.758040 2.699804 0.000000 9 H 3.906398 4.618742 2.801998 0.000000 10 H 3.415066 5.370346 4.704948 2.487137 0.000000 11 H 2.158822 4.704699 5.371006 4.312545 2.484948 12 H 1.088483 2.801895 4.619434 4.994867 4.312606 13 H 2.893565 1.109988 3.479105 5.329640 5.903063 14 H 4.436284 3.475734 1.110312 2.878567 4.980720 15 S 3.969800 1.779778 1.780130 4.477502 5.993815 16 O 4.821555 2.640442 2.639922 5.244260 6.817485 17 O 4.834877 2.638381 2.639694 5.264647 6.842069 18 H 2.887976 1.110032 3.488986 5.331237 5.899092 19 H 4.447169 3.489988 1.109337 2.861103 4.974384 11 12 13 14 15 11 H 0.000000 12 H 2.487331 0.000000 13 H 4.982106 2.874195 0.000000 14 H 5.896947 5.322177 4.022526 0.000000 15 S 5.993908 4.477457 2.427676 2.427713 0.000000 16 O 6.819944 5.249269 3.420734 3.422373 1.446350 17 O 6.839657 5.259153 2.702357 2.703080 1.446526 18 H 4.975108 2.866313 1.749073 4.399746 2.427529 19 H 5.902948 5.336480 4.402650 1.751251 2.428017 16 17 18 19 16 O 0.000000 17 O 2.490703 0.000000 18 H 2.706569 3.411618 0.000000 19 H 2.706686 3.412174 4.054043 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 0.698797 -0.709553 -0.005020 2 6 0 0.698501 0.709766 -0.006211 3 6 0 1.903860 1.408877 -0.000366 4 6 0 3.112464 0.697881 0.004220 5 6 0 3.112482 -0.698105 0.002847 6 6 0 1.903800 -1.409032 -0.001580 7 6 0 -0.647287 -1.349550 -0.005348 8 6 0 -0.647501 1.350240 -0.013839 9 1 0 1.908883 2.497362 0.000457 10 1 0 4.056154 1.242371 0.009113 11 1 0 4.056184 -1.242574 0.005360 12 1 0 1.908649 -2.497504 -0.002394 13 1 0 -0.784819 -2.015919 -0.882339 14 1 0 -0.781015 2.006569 -0.899388 15 16 0 -1.807500 0.000060 0.002852 16 8 0 -2.531240 0.004680 1.255093 17 8 0 -2.555132 -0.004945 -1.235477 18 1 0 -0.781218 -2.023151 0.866715 19 1 0 -0.782527 2.030864 0.851693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271612 0.6757697 0.5999062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9380648387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001473 0.000096 -0.000065 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101640177653 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9971 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 0.000035907 -0.000126183 -0.000032990 2 6 -0.000049902 0.000193578 -0.000043439 3 6 0.000007556 -0.000190378 0.000064833 4 6 -0.000123948 0.000030405 -0.000022909 5 6 0.000115136 0.000019154 0.000022547 6 6 0.000023052 -0.000057953 0.000009180 7 6 0.000003944 -0.000374339 -0.000153229 8 6 -0.000450456 -0.000142060 0.000244664 9 1 -0.000028640 0.000031612 0.000012533 10 1 -0.000019861 -0.000053990 0.000017174 11 1 0.000015286 -0.000054613 -0.000013474 12 1 0.000030846 0.000029520 -0.000030038 13 1 0.000100882 0.000178333 0.000055693 14 1 0.000008514 0.000034328 -0.000186969 15 16 0.000120651 0.000133246 0.000228010 16 8 -0.000044576 0.000059813 -0.000009234 17 8 0.000055746 0.000017510 -0.000018545 18 1 0.000068867 0.000202349 -0.000025672 19 1 0.000130997 0.000069669 -0.000118133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450456 RMS 0.000122200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213359 RMS 0.000064603 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.32D-05 DEPred=-1.10D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.4270D+00 6.5349D-02 Trust test= 1.21D+00 RLast= 2.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01290 0.01674 0.01957 0.02085 0.02125 Eigenvalues --- 0.02133 0.02187 0.02210 0.02239 0.02766 Eigenvalues --- 0.04859 0.06124 0.06513 0.06950 0.07808 Eigenvalues --- 0.08149 0.09155 0.09535 0.10190 0.11547 Eigenvalues --- 0.12364 0.13877 0.15839 0.16000 0.16002 Eigenvalues --- 0.16027 0.21997 0.22093 0.22704 0.24099 Eigenvalues --- 0.24453 0.28438 0.31701 0.33655 0.33764 Eigenvalues --- 0.33814 0.33969 0.36089 0.36463 0.37226 Eigenvalues --- 0.37372 0.38355 0.39877 0.41813 0.42632 Eigenvalues --- 0.44409 0.46910 0.47672 0.48795 0.50912 Eigenvalues --- 0.62354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.12688046D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32656 -0.37215 0.04560 Iteration 1 RMS(Cart)= 0.00182257 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68213 -0.00019 0.00007 -0.00044 -0.00038 2.68175 R2 2.63298 -0.00007 0.00010 -0.00026 -0.00016 2.63282 R3 2.81660 -0.00015 -0.00011 -0.00011 -0.00022 2.81638 R4 2.63322 -0.00017 0.00007 -0.00040 -0.00033 2.63290 R5 2.81689 -0.00012 0.00023 -0.00016 0.00007 2.81696 R6 2.64984 -0.00003 0.00024 -0.00033 -0.00009 2.64975 R7 2.05696 -0.00003 0.00009 -0.00016 -0.00006 2.05690 R8 2.63803 -0.00015 0.00033 -0.00060 -0.00027 2.63776 R9 2.05889 -0.00006 0.00006 -0.00021 -0.00015 2.05873 R10 2.64990 -0.00004 0.00023 -0.00036 -0.00012 2.64978 R11 2.05887 -0.00006 0.00005 -0.00019 -0.00015 2.05872 R12 2.05694 -0.00003 0.00009 -0.00013 -0.00005 2.05689 R13 2.09757 -0.00004 0.00031 -0.00015 0.00016 2.09773 R14 3.36329 -0.00011 -0.00003 -0.00014 -0.00017 3.36312 R15 2.09766 -0.00004 0.00052 -0.00026 0.00025 2.09791 R16 2.09819 -0.00015 -0.00033 -0.00019 -0.00052 2.09767 R17 3.36396 -0.00021 -0.00069 -0.00042 -0.00112 3.36284 R18 2.09634 0.00016 0.00048 0.00034 0.00082 2.09716 R19 2.73320 -0.00002 -0.00026 0.00043 0.00017 2.73337 R20 2.73354 -0.00003 -0.00018 0.00034 0.00016 2.73370 A1 2.09695 -0.00004 -0.00006 -0.00019 -0.00025 2.09670 A2 2.01440 0.00003 -0.00022 0.00013 -0.00009 2.01431 A3 2.17183 0.00001 0.00028 0.00005 0.00034 2.17217 A4 2.09616 0.00009 0.00018 0.00022 0.00040 2.09656 A5 2.01513 -0.00006 -0.00010 -0.00024 -0.00034 2.01480 A6 2.17189 -0.00003 -0.00008 0.00002 -0.00006 2.17183 A7 2.08426 -0.00004 -0.00007 -0.00014 -0.00022 2.08404 A8 2.10099 0.00005 0.00002 0.00028 0.00029 2.10129 A9 2.09793 -0.00001 0.00005 -0.00013 -0.00008 2.09785 A10 2.10256 -0.00001 -0.00005 0.00003 -0.00002 2.10254 A11 2.08652 -0.00001 0.00006 -0.00004 0.00002 2.08654 A12 2.09410 0.00001 -0.00001 0.00001 0.00000 2.09410 A13 2.10247 0.00000 -0.00001 0.00008 0.00006 2.10253 A14 2.09410 0.00001 -0.00002 0.00001 0.00000 2.09410 A15 2.08661 -0.00002 0.00003 -0.00009 -0.00006 2.08655 A16 2.08397 -0.00001 0.00002 0.00000 0.00002 2.08399 A17 2.10119 0.00003 -0.00008 0.00019 0.00010 2.10129 A18 2.09803 -0.00003 0.00006 -0.00019 -0.00012 2.09790 A19 1.94965 -0.00013 -0.00077 -0.00100 -0.00178 1.94787 A20 1.83705 0.00001 0.00020 0.00001 0.00021 1.83727 A21 1.94912 -0.00010 -0.00034 -0.00069 -0.00103 1.94809 A22 1.95855 0.00006 -0.00002 0.00041 0.00038 1.95893 A23 1.81466 0.00006 0.00091 0.00054 0.00145 1.81611 A24 1.95831 0.00010 -0.00003 0.00071 0.00068 1.95899 A25 1.94620 -0.00001 0.00015 0.00007 0.00022 1.94642 A26 1.83638 0.00007 0.00019 0.00030 0.00049 1.83687 A27 1.94930 -0.00009 -0.00077 -0.00046 -0.00123 1.94807 A28 1.95786 -0.00001 0.00045 0.00024 0.00070 1.95855 A29 1.81828 -0.00004 -0.00033 -0.00060 -0.00094 1.81734 A30 1.95921 0.00007 0.00031 0.00044 0.00075 1.95997 A31 1.72168 -0.00006 -0.00007 -0.00018 -0.00025 1.72143 A32 1.90987 -0.00007 -0.00040 -0.00055 -0.00095 1.90892 A33 1.90748 0.00010 0.00067 0.00045 0.00112 1.90860 A34 1.90897 0.00002 0.00099 -0.00009 0.00090 1.90987 A35 1.90858 -0.00001 -0.00023 -0.00003 -0.00026 1.90832 A36 2.07438 0.00001 -0.00081 0.00031 -0.00051 2.07387 D1 -0.00297 0.00002 0.00077 0.00097 0.00174 -0.00122 D2 3.13869 0.00002 0.00042 0.00105 0.00146 3.14016 D3 3.13690 0.00003 0.00126 0.00140 0.00266 3.13956 D4 -0.00463 0.00003 0.00091 0.00147 0.00238 -0.00225 D5 0.00177 -0.00002 -0.00044 -0.00066 -0.00109 0.00068 D6 -3.13974 -0.00002 -0.00042 -0.00072 -0.00114 -3.14088 D7 -3.13793 -0.00003 -0.00098 -0.00112 -0.00210 -3.14003 D8 0.00374 -0.00003 -0.00096 -0.00118 -0.00214 0.00160 D9 2.12400 0.00002 -0.00095 -0.00055 -0.00150 2.12250 D10 -0.00587 0.00001 -0.00061 -0.00047 -0.00109 -0.00696 D11 -2.13515 -0.00006 -0.00051 -0.00095 -0.00147 -2.13661 D12 -1.01940 0.00003 -0.00044 -0.00010 -0.00054 -1.01994 D13 3.13391 0.00002 -0.00009 -0.00003 -0.00013 3.13379 D14 1.00464 -0.00005 0.00000 -0.00051 -0.00051 1.00413 D15 0.00201 -0.00001 -0.00058 -0.00059 -0.00117 0.00084 D16 -3.13977 -0.00001 -0.00049 -0.00052 -0.00102 -3.14079 D17 -3.13965 -0.00001 -0.00019 -0.00067 -0.00086 -3.14051 D18 0.00175 -0.00001 -0.00010 -0.00060 -0.00071 0.00104 D19 -2.11403 -0.00009 -0.00146 -0.00220 -0.00366 -2.11769 D20 0.01262 -0.00005 -0.00071 -0.00167 -0.00238 0.01023 D21 2.14267 0.00003 -0.00065 -0.00120 -0.00185 2.14082 D22 1.02764 -0.00009 -0.00184 -0.00212 -0.00396 1.02368 D23 -3.12891 -0.00005 -0.00108 -0.00159 -0.00268 -3.13158 D24 -0.99885 0.00003 -0.00102 -0.00112 -0.00215 -1.00100 D25 0.00009 0.00000 0.00007 -0.00010 -0.00003 0.00006 D26 -3.14126 0.00000 0.00003 -0.00017 -0.00014 -3.14139 D27 -3.14131 0.00000 -0.00002 -0.00017 -0.00018 -3.14149 D28 0.00053 0.00000 -0.00005 -0.00023 -0.00029 0.00024 D29 -0.00129 0.00001 0.00027 0.00042 0.00068 -0.00061 D30 3.14045 0.00001 0.00023 0.00041 0.00064 3.14109 D31 3.14006 0.00001 0.00030 0.00049 0.00079 3.14085 D32 -0.00139 0.00001 0.00026 0.00048 0.00074 -0.00064 D33 0.00034 0.00000 -0.00008 -0.00003 -0.00011 0.00023 D34 -3.14134 0.00000 -0.00009 0.00003 -0.00006 -3.14140 D35 -3.14140 0.00000 -0.00004 -0.00002 -0.00007 -3.14146 D36 0.00011 0.00000 -0.00005 0.00003 -0.00002 0.00009 D37 0.01167 -0.00003 0.00015 -0.00047 -0.00031 0.01135 D38 -1.98099 -0.00001 -0.00078 -0.00011 -0.00089 -1.98188 D39 2.00312 -0.00004 0.00008 -0.00044 -0.00036 2.00276 D40 -2.11242 0.00008 0.00098 0.00052 0.00150 -2.11092 D41 2.17810 0.00011 0.00005 0.00088 0.00093 2.17902 D42 -0.12097 0.00007 0.00091 0.00055 0.00146 -0.11951 D43 2.13498 -0.00010 -0.00014 -0.00090 -0.00104 2.13394 D44 0.14232 -0.00007 -0.00108 -0.00054 -0.00162 0.14070 D45 -2.15675 -0.00011 -0.00022 -0.00087 -0.00109 -2.15784 D46 -0.01394 0.00005 0.00029 0.00119 0.00148 -0.01246 D47 1.97942 -0.00005 0.00014 0.00047 0.00061 1.98003 D48 -2.00453 -0.00003 -0.00034 0.00078 0.00044 -2.00409 D49 2.10512 0.00008 0.00085 0.00161 0.00246 2.10758 D50 -2.18471 -0.00002 0.00070 0.00089 0.00159 -2.18312 D51 0.11453 0.00000 0.00022 0.00120 0.00142 0.11595 D52 -2.13756 0.00007 0.00093 0.00130 0.00224 -2.13532 D53 -0.14420 -0.00003 0.00078 0.00058 0.00136 -0.14283 D54 2.15504 0.00000 0.00030 0.00089 0.00119 2.15623 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006667 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-1.958779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457908 -1.591848 -0.011281 2 6 0 -3.038793 -1.594176 -0.014462 3 6 0 -2.337543 -0.390294 -0.003782 4 6 0 -3.046538 0.819349 0.011124 5 6 0 -4.442373 0.821569 0.015344 6 6 0 -5.155292 -0.385820 0.004004 7 6 0 -5.099696 -2.936865 -0.026262 8 6 0 -2.400710 -2.941295 -0.029288 9 1 0 -1.249088 -0.386927 -0.006922 10 1 0 -2.500571 1.762067 0.019306 11 1 0 -4.985272 1.766011 0.027426 12 1 0 -6.243725 -0.379046 0.007167 13 1 0 -5.761982 -3.083534 0.852444 14 1 0 -1.739111 -3.088205 0.849851 15 16 0 -3.752039 -4.098872 -0.055372 16 8 0 -3.755447 -4.806070 -1.317133 17 8 0 -3.751636 -4.863443 1.172684 18 1 0 -5.777125 -3.057106 -0.897527 19 1 0 -1.724463 -3.063784 -0.900654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419121 0.000000 3 C 2.437157 1.393269 0.000000 4 C 2.793982 2.413673 1.402188 0.000000 5 C 2.413614 2.794056 2.428844 1.395842 0.000000 6 C 1.393227 2.437219 2.817763 2.428852 1.402202 7 C 1.490365 2.459731 3.756996 4.280887 3.815709 8 C 2.460364 1.490670 2.551910 3.815909 4.281299 9 H 3.427591 2.158831 1.088465 2.164776 3.414385 10 H 3.883407 3.399293 2.158650 1.089434 2.157579 11 H 3.399239 3.883477 3.414834 2.157573 1.089429 12 H 2.158790 3.427624 3.906214 3.414406 2.164813 13 H 2.161425 3.222650 4.439983 4.828452 4.206179 14 H 3.220636 2.160633 2.892324 4.204974 4.826009 15 S 2.604873 2.604591 3.969510 4.969009 4.969135 16 O 3.539763 3.539324 4.820210 5.823415 5.823890 17 O 3.550201 3.550432 4.836610 5.842988 5.842595 18 H 2.161653 3.227760 4.443128 4.827903 4.202264 19 H 3.229442 2.161607 2.885792 4.202135 4.829291 6 7 8 9 10 6 C 0.000000 7 C 2.551830 0.000000 8 C 3.757563 2.698991 0.000000 9 H 3.906219 4.618413 2.802058 0.000000 10 H 3.414849 5.370055 4.704673 2.486981 0.000000 11 H 2.158664 4.704574 5.370465 4.312237 2.484717 12 H 1.088459 2.802206 4.619006 4.994663 4.312275 13 H 2.892332 1.110071 3.477906 5.326951 5.900066 14 H 4.437188 3.476207 1.110038 2.875950 4.979434 15 S 3.969811 1.779688 1.779538 4.477237 5.993526 16 O 4.821160 2.639561 2.640312 5.246648 6.819180 17 O 4.835822 2.639402 2.639014 5.262453 6.840528 18 H 2.887076 1.110166 3.488184 5.331618 5.899222 19 H 4.445277 3.488963 1.109771 2.861870 4.973681 11 12 13 14 15 11 H 0.000000 12 H 2.487043 0.000000 13 H 4.980163 2.874166 0.000000 14 H 5.897233 5.323647 4.022875 0.000000 15 S 5.993711 4.477669 2.427943 2.427500 0.000000 16 O 6.820012 5.248223 3.420581 3.422353 1.446438 17 O 6.839820 5.261061 2.704093 2.702952 1.446613 18 H 4.974437 2.864995 1.750236 4.399984 2.428060 19 H 5.900942 5.334387 4.401738 1.750737 2.428368 16 17 18 19 16 O 0.000000 17 O 2.490481 0.000000 18 H 2.705942 3.413390 0.000000 19 H 2.708120 3.412760 4.052668 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 0.698847 -0.709654 -0.004775 2 6 0 0.698695 0.709467 -0.004800 3 6 0 1.903704 1.408844 -0.000124 4 6 0 3.112326 0.697964 0.003559 5 6 0 3.112422 -0.697878 0.002490 6 6 0 1.903879 -1.408918 -0.001548 7 6 0 -0.647249 -1.349344 -0.007266 8 6 0 -0.647499 1.349645 -0.010336 9 1 0 1.908729 2.497297 0.000630 10 1 0 4.055919 1.242466 0.007408 11 1 0 4.056089 -1.242250 0.004898 12 1 0 1.908994 -2.497365 -0.002182 13 1 0 -0.782592 -2.013386 -0.886464 14 1 0 -0.781006 2.009484 -0.892931 15 16 0 -1.807441 0.000155 0.002494 16 8 0 -2.532305 0.000678 1.254196 17 8 0 -2.554678 -0.001042 -1.236184 18 1 0 -0.780782 -2.024619 0.863734 19 1 0 -0.781163 2.028044 0.857708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278098 0.6757603 0.5999235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9480188285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000744 0.000039 -0.000013 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101642710300 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9971 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 0.000040327 -0.000042279 -0.000013992 2 6 0.000061796 -0.000001674 0.000016141 3 6 0.000092464 -0.000092601 0.000022223 4 6 -0.000033334 0.000081721 -0.000009399 5 6 0.000026631 0.000072501 0.000009088 6 6 -0.000093396 -0.000050749 0.000006522 7 6 -0.000126641 -0.000245957 -0.000079697 8 6 -0.000126080 0.000020842 -0.000030689 9 1 -0.000008763 0.000018488 0.000006260 10 1 0.000010154 -0.000010118 0.000008612 11 1 -0.000012294 -0.000008284 -0.000006423 12 1 0.000007411 0.000020775 -0.000012196 13 1 0.000048455 0.000054191 -0.000033371 14 1 0.000047826 -0.000006230 -0.000047564 15 16 -0.000071466 -0.000110337 0.000141640 16 8 0.000043354 0.000100722 0.000013200 17 8 0.000000907 0.000111030 -0.000045284 18 1 0.000086833 0.000077394 0.000072162 19 1 0.000005816 0.000010563 -0.000017233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245957 RMS 0.000065755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118001 RMS 0.000031928 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.53D-06 DEPred=-1.96D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.4270D+00 3.5714D-02 Trust test= 1.29D+00 RLast= 1.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00966 0.01672 0.01960 0.02084 0.02124 Eigenvalues --- 0.02132 0.02186 0.02201 0.02239 0.02778 Eigenvalues --- 0.04840 0.06004 0.06419 0.07037 0.07784 Eigenvalues --- 0.08071 0.09170 0.09484 0.09836 0.11389 Eigenvalues --- 0.12431 0.14166 0.15871 0.16000 0.16002 Eigenvalues --- 0.16014 0.21998 0.22385 0.22776 0.23822 Eigenvalues --- 0.24563 0.28701 0.31578 0.33655 0.33767 Eigenvalues --- 0.33815 0.33917 0.36285 0.36743 0.37229 Eigenvalues --- 0.37356 0.39471 0.40853 0.41825 0.42565 Eigenvalues --- 0.44988 0.46779 0.47798 0.48708 0.51037 Eigenvalues --- 0.63884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.76837629D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29380 -0.24360 -0.09793 0.04773 Iteration 1 RMS(Cart)= 0.00109226 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68175 0.00004 -0.00008 0.00013 0.00005 2.68180 R2 2.63282 0.00005 -0.00004 0.00013 0.00009 2.63291 R3 2.81638 0.00004 -0.00002 0.00016 0.00014 2.81652 R4 2.63290 0.00001 -0.00010 0.00007 -0.00003 2.63286 R5 2.81696 -0.00006 -0.00006 -0.00005 -0.00011 2.81685 R6 2.64975 0.00009 0.00014 0.00007 0.00020 2.64996 R7 2.05690 -0.00001 -0.00002 -0.00002 -0.00004 2.05686 R8 2.63776 0.00003 -0.00002 0.00005 0.00002 2.63778 R9 2.05873 0.00000 -0.00004 -0.00001 -0.00004 2.05869 R10 2.64978 0.00008 0.00012 0.00005 0.00017 2.64995 R11 2.05872 0.00000 -0.00004 0.00001 -0.00003 2.05869 R12 2.05689 -0.00001 -0.00003 0.00001 -0.00003 2.05686 R13 2.09773 -0.00006 0.00004 -0.00017 -0.00013 2.09760 R14 3.36312 -0.00009 -0.00050 0.00044 -0.00007 3.36306 R15 2.09791 -0.00012 0.00010 -0.00038 -0.00028 2.09763 R16 2.09767 -0.00001 -0.00019 0.00005 -0.00014 2.09753 R17 3.36284 -0.00002 -0.00026 -0.00013 -0.00038 3.36246 R18 2.09716 0.00002 0.00023 0.00003 0.00026 2.09742 R19 2.73337 -0.00006 -0.00003 -0.00010 -0.00013 2.73324 R20 2.73370 -0.00010 -0.00004 -0.00019 -0.00024 2.73346 A1 2.09670 -0.00001 -0.00005 -0.00005 -0.00011 2.09659 A2 2.01431 0.00003 -0.00003 0.00014 0.00011 2.01443 A3 2.17217 -0.00002 0.00008 -0.00009 -0.00001 2.17216 A4 2.09656 0.00003 0.00017 0.00006 0.00023 2.09679 A5 2.01480 -0.00004 -0.00021 -0.00005 -0.00026 2.01454 A6 2.17183 0.00001 0.00004 -0.00001 0.00003 2.17186 A7 2.08404 -0.00002 -0.00010 -0.00005 -0.00015 2.08389 A8 2.10129 0.00003 0.00016 0.00009 0.00025 2.10154 A9 2.09785 -0.00001 -0.00007 -0.00003 -0.00010 2.09776 A10 2.10254 0.00000 -0.00002 0.00003 0.00001 2.10255 A11 2.08654 -0.00001 -0.00005 -0.00005 -0.00010 2.08645 A12 2.09410 0.00001 0.00007 0.00002 0.00008 2.09418 A13 2.10253 0.00000 0.00002 0.00003 0.00005 2.10258 A14 2.09410 0.00001 0.00007 0.00001 0.00008 2.09418 A15 2.08655 -0.00002 -0.00009 -0.00005 -0.00013 2.08642 A16 2.08399 -0.00001 -0.00002 -0.00001 -0.00003 2.08396 A17 2.10129 0.00003 0.00012 0.00006 0.00018 2.10147 A18 2.09790 -0.00002 -0.00010 -0.00005 -0.00015 2.09775 A19 1.94787 -0.00002 -0.00065 -0.00018 -0.00083 1.94704 A20 1.83727 -0.00004 0.00013 -0.00024 -0.00011 1.83715 A21 1.94809 -0.00003 -0.00064 0.00020 -0.00044 1.94765 A22 1.95893 0.00003 0.00041 -0.00013 0.00028 1.95921 A23 1.81611 0.00001 0.00023 0.00038 0.00061 1.81673 A24 1.95899 0.00005 0.00050 -0.00003 0.00046 1.95946 A25 1.94642 -0.00001 0.00000 0.00018 0.00018 1.94660 A26 1.83687 0.00002 0.00018 0.00008 0.00026 1.83713 A27 1.94807 -0.00001 -0.00029 -0.00014 -0.00043 1.94764 A28 1.95855 0.00000 0.00009 0.00024 0.00033 1.95888 A29 1.81734 -0.00002 -0.00034 -0.00022 -0.00056 1.81678 A30 1.95997 0.00001 0.00035 -0.00013 0.00022 1.96019 A31 1.72143 0.00003 -0.00006 0.00008 0.00002 1.72145 A32 1.90892 -0.00002 -0.00035 -0.00003 -0.00038 1.90854 A33 1.90860 -0.00001 0.00044 -0.00015 0.00029 1.90889 A34 1.90987 -0.00007 0.00007 -0.00039 -0.00032 1.90955 A35 1.90832 -0.00001 -0.00012 0.00010 -0.00001 1.90830 A36 2.07387 0.00006 0.00000 0.00034 0.00034 2.07422 D1 -0.00122 0.00001 0.00056 0.00035 0.00091 -0.00031 D2 3.14016 0.00001 0.00042 0.00064 0.00106 3.14122 D3 3.13956 0.00001 0.00077 0.00058 0.00135 3.14092 D4 -0.00225 0.00001 0.00064 0.00087 0.00151 -0.00074 D5 0.00068 -0.00001 -0.00037 -0.00024 -0.00060 0.00007 D6 -3.14088 -0.00001 -0.00042 -0.00026 -0.00068 -3.14156 D7 -3.14003 0.00000 -0.00060 -0.00049 -0.00109 -3.14112 D8 0.00160 -0.00001 -0.00065 -0.00052 -0.00117 0.00043 D9 2.12250 0.00001 -0.00005 -0.00051 -0.00057 2.12193 D10 -0.00696 0.00001 -0.00026 -0.00010 -0.00036 -0.00732 D11 -2.13661 -0.00001 -0.00059 -0.00002 -0.00060 -2.13722 D12 -1.01994 0.00001 0.00017 -0.00027 -0.00010 -1.02004 D13 3.13379 0.00001 -0.00004 0.00015 0.00011 3.13390 D14 1.00413 -0.00001 -0.00036 0.00023 -0.00014 1.00400 D15 0.00084 0.00000 -0.00036 -0.00018 -0.00054 0.00030 D16 -3.14079 0.00000 -0.00033 -0.00016 -0.00049 -3.14128 D17 -3.14051 -0.00001 -0.00021 -0.00049 -0.00071 -3.14122 D18 0.00104 -0.00001 -0.00018 -0.00048 -0.00066 0.00038 D19 -2.11769 -0.00004 -0.00089 -0.00161 -0.00250 -2.12019 D20 0.01023 -0.00003 -0.00067 -0.00117 -0.00183 0.00840 D21 2.14082 -0.00001 -0.00028 -0.00136 -0.00164 2.13917 D22 1.02368 -0.00003 -0.00103 -0.00131 -0.00234 1.02134 D23 -3.13158 -0.00002 -0.00081 -0.00087 -0.00167 -3.13326 D24 -1.00100 0.00000 -0.00043 -0.00105 -0.00148 -1.00248 D25 0.00006 0.00000 -0.00002 -0.00010 -0.00012 -0.00006 D26 -3.14139 0.00000 -0.00008 -0.00008 -0.00016 -3.14155 D27 -3.14149 0.00000 -0.00005 -0.00012 -0.00017 3.14153 D28 0.00024 0.00000 -0.00011 -0.00010 -0.00021 0.00003 D29 -0.00061 0.00000 0.00021 0.00021 0.00042 -0.00018 D30 3.14109 0.00001 0.00022 0.00021 0.00043 3.14152 D31 3.14085 0.00000 0.00027 0.00020 0.00046 3.14131 D32 -0.00064 0.00001 0.00028 0.00020 0.00047 -0.00017 D33 0.00023 0.00000 -0.00002 -0.00004 -0.00006 0.00017 D34 -3.14140 0.00000 0.00004 -0.00002 0.00002 -3.14138 D35 -3.14146 0.00000 -0.00002 -0.00004 -0.00007 -3.14153 D36 0.00009 0.00000 0.00003 -0.00002 0.00001 0.00010 D37 0.01135 -0.00003 -0.00012 -0.00053 -0.00065 0.01070 D38 -1.98188 0.00004 -0.00006 -0.00012 -0.00018 -1.98206 D39 2.00276 -0.00002 -0.00014 -0.00043 -0.00056 2.00220 D40 -2.11092 0.00000 0.00036 -0.00008 0.00027 -2.11065 D41 2.17902 0.00007 0.00042 0.00033 0.00075 2.17977 D42 -0.11951 0.00001 0.00034 0.00002 0.00036 -0.11916 D43 2.13394 -0.00006 -0.00054 -0.00046 -0.00099 2.13294 D44 0.14070 0.00001 -0.00048 -0.00005 -0.00052 0.14018 D45 -2.15784 -0.00005 -0.00055 -0.00035 -0.00091 -2.15875 D46 -0.01246 0.00003 0.00043 0.00095 0.00139 -0.01107 D47 1.98003 0.00000 0.00005 0.00083 0.00087 1.98091 D48 -2.00409 0.00003 0.00001 0.00106 0.00106 -2.00302 D49 2.10758 0.00003 0.00060 0.00136 0.00196 2.10954 D50 -2.18312 0.00001 0.00021 0.00124 0.00145 -2.18167 D51 0.11595 0.00003 0.00017 0.00146 0.00164 0.11758 D52 -2.13532 0.00002 0.00047 0.00115 0.00162 -2.13370 D53 -0.14283 -0.00001 0.00008 0.00102 0.00110 -0.14173 D54 2.15623 0.00002 0.00004 0.00125 0.00129 2.15753 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004456 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-5.404034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457983 -1.592035 -0.011791 2 6 0 -3.038839 -1.594217 -0.014513 3 6 0 -2.337447 -0.390447 -0.002773 4 6 0 -3.046533 0.819268 0.012083 5 6 0 -4.442383 0.821480 0.015060 6 6 0 -5.155392 -0.385956 0.003013 7 6 0 -5.099813 -2.937120 -0.026091 8 6 0 -2.400989 -2.941371 -0.030273 9 1 0 -1.249011 -0.386950 -0.005098 10 1 0 -2.500511 1.761920 0.021244 11 1 0 -4.985368 1.765859 0.026703 12 1 0 -6.243813 -0.378971 0.005191 13 1 0 -5.761680 -3.082571 0.853044 14 1 0 -1.737704 -3.088344 0.847493 15 16 0 -3.752060 -4.098977 -0.054621 16 8 0 -3.755980 -4.806663 -1.316030 17 8 0 -3.750775 -4.862551 1.173906 18 1 0 -5.777240 -3.057239 -0.897185 19 1 0 -1.725793 -3.063406 -0.902693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419149 0.000000 3 C 2.437328 1.393252 0.000000 4 C 2.794126 2.413644 1.402296 0.000000 5 C 2.413715 2.793995 2.428959 1.395855 0.000000 6 C 1.393278 2.437211 2.817954 2.428978 1.402294 7 C 1.490438 2.459906 3.757226 4.281106 3.815886 8 C 2.460137 1.490612 2.551864 3.815878 4.281168 9 H 3.427794 2.158950 1.088444 2.164796 3.414431 10 H 3.883530 3.399225 2.158668 1.089411 2.157623 11 H 3.399275 3.883399 3.414969 2.157621 1.089413 12 H 2.158935 3.427692 3.906390 3.414443 2.164793 13 H 2.160848 3.222068 4.439068 4.827379 4.205280 14 H 3.221370 2.160653 2.891590 4.204804 4.826485 15 S 2.604788 2.604633 3.969510 4.969039 4.969135 16 O 3.539447 3.539498 4.820772 5.823942 5.823998 17 O 3.549972 3.549817 4.835471 5.841991 5.842042 18 H 2.161293 3.227753 4.443414 4.828130 4.202201 19 H 3.228545 2.161358 2.885946 4.201943 4.828506 6 7 8 9 10 6 C 0.000000 7 C 2.551935 0.000000 8 C 3.757391 2.698830 0.000000 9 H 3.906389 4.618710 2.802276 0.000000 10 H 3.414982 5.370250 4.704626 2.486883 0.000000 11 H 2.158652 4.704668 5.370315 4.312304 2.484867 12 H 1.088446 2.802471 4.618923 4.994818 4.312306 13 H 2.891690 1.110002 3.477705 5.326065 5.898831 14 H 4.438089 3.477037 1.109965 2.874589 4.978918 15 S 3.969784 1.779652 1.779336 4.477371 5.993517 16 O 4.820879 2.639132 2.639789 5.247600 6.819882 17 O 4.835684 2.639542 2.638731 5.261166 6.839255 18 H 2.886659 1.110019 3.487698 5.332084 5.899556 19 H 4.444230 3.488322 1.109909 2.862937 4.973692 11 12 13 14 15 11 H 0.000000 12 H 2.486853 0.000000 13 H 4.979234 2.874154 0.000000 14 H 5.897822 5.324959 4.023984 0.000000 15 S 5.993660 4.477818 2.428068 2.427512 0.000000 16 O 6.819998 5.247799 3.420557 3.421533 1.446370 17 O 6.839307 5.261523 2.704630 2.703110 1.446487 18 H 4.974224 2.864453 1.750482 4.400309 2.428269 19 H 5.900034 5.333193 4.401292 1.750405 2.428455 16 17 18 19 16 O 0.000000 17 O 2.490568 0.000000 18 H 2.705810 3.413962 0.000000 19 H 2.707666 3.413171 4.051456 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 0.698713 -0.709705 -0.004444 2 6 0 0.698689 0.709443 -0.004157 3 6 0 1.903589 1.408979 -0.000280 4 6 0 3.112295 0.698027 0.002953 5 6 0 3.112389 -0.697828 0.002373 6 6 0 1.903800 -1.408975 -0.001228 7 6 0 -0.647432 -1.349460 -0.007834 8 6 0 -0.647566 1.349370 -0.008285 9 1 0 1.908737 2.497411 0.000248 10 1 0 4.055827 1.242596 0.006027 11 1 0 4.055997 -1.242270 0.004834 12 1 0 1.909132 -2.497407 -0.001464 13 1 0 -0.781622 -2.012613 -0.887791 14 1 0 -0.781247 2.011371 -0.889140 15 16 0 -1.807487 0.000108 0.002190 16 8 0 -2.532715 -0.000570 1.253602 17 8 0 -2.553838 0.000448 -1.236876 18 1 0 -0.780744 -2.025208 0.862645 19 1 0 -0.780720 2.026248 0.861201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277417 0.6757987 0.5999537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9520638891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000270 0.000032 -0.000002 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101643449253 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9971 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 0.000032169 0.000071303 0.000000158 2 6 0.000028279 -0.000006653 0.000017725 3 6 0.000000840 -0.000016471 0.000009631 4 6 -0.000037634 0.000006918 -0.000002394 5 6 0.000036254 0.000003902 0.000000275 6 6 -0.000011266 -0.000042597 0.000004630 7 6 -0.000053229 -0.000086717 -0.000019352 8 6 0.000036458 0.000068229 -0.000054568 9 1 -0.000009714 0.000004482 0.000002242 10 1 0.000006869 -0.000001255 0.000002412 11 1 -0.000006605 -0.000000294 -0.000001403 12 1 0.000008706 0.000005611 -0.000001100 13 1 0.000002190 -0.000008015 -0.000028571 14 1 0.000046222 -0.000017072 -0.000000667 15 16 -0.000109567 -0.000034962 0.000034763 16 8 0.000041974 0.000009857 -0.000037081 17 8 -0.000018766 0.000044295 0.000035989 18 1 0.000045190 0.000010884 0.000037429 19 1 -0.000038371 -0.000011443 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109567 RMS 0.000033028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060470 RMS 0.000017725 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -7.39D-07 DEPred=-5.40D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.79D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00653 0.01673 0.01973 0.02084 0.02125 Eigenvalues --- 0.02132 0.02187 0.02203 0.02239 0.02753 Eigenvalues --- 0.04676 0.06073 0.06404 0.07075 0.07870 Eigenvalues --- 0.08353 0.09195 0.09517 0.09598 0.10988 Eigenvalues --- 0.12031 0.14091 0.15783 0.16000 0.16001 Eigenvalues --- 0.16022 0.21988 0.22034 0.22631 0.24109 Eigenvalues --- 0.24815 0.28992 0.32162 0.33655 0.33795 Eigenvalues --- 0.33830 0.33944 0.36251 0.36917 0.37050 Eigenvalues --- 0.37249 0.38782 0.39688 0.41827 0.42679 Eigenvalues --- 0.45575 0.47228 0.47941 0.49329 0.53655 Eigenvalues --- 0.65505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.84988232D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78179 -0.80911 -0.08236 0.14005 -0.03036 Iteration 1 RMS(Cart)= 0.00095543 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68180 0.00001 0.00002 -0.00001 0.00001 2.68181 R2 2.63291 -0.00003 0.00005 -0.00012 -0.00008 2.63284 R3 2.81652 0.00005 0.00013 0.00006 0.00019 2.81671 R4 2.63286 -0.00001 -0.00003 -0.00004 -0.00007 2.63279 R5 2.81685 -0.00001 -0.00012 0.00003 -0.00009 2.81676 R6 2.64996 0.00001 0.00004 0.00006 0.00010 2.65005 R7 2.05686 -0.00001 -0.00006 0.00000 -0.00005 2.05681 R8 2.63778 -0.00003 -0.00009 0.00000 -0.00008 2.63770 R9 2.05869 0.00000 -0.00005 0.00004 -0.00001 2.05868 R10 2.64995 0.00000 0.00002 0.00006 0.00007 2.65003 R11 2.05869 0.00000 -0.00003 0.00003 0.00000 2.05869 R12 2.05686 -0.00001 -0.00004 -0.00001 -0.00004 2.05682 R13 2.09760 -0.00002 -0.00019 0.00007 -0.00012 2.09748 R14 3.36306 -0.00006 0.00013 -0.00018 -0.00006 3.36300 R15 2.09763 -0.00006 -0.00038 0.00008 -0.00030 2.09733 R16 2.09753 0.00003 0.00001 0.00001 0.00002 2.09755 R17 3.36246 0.00005 -0.00010 0.00011 0.00001 3.36247 R18 2.09742 -0.00002 0.00005 0.00002 0.00007 2.09749 R19 2.73324 0.00003 0.00000 0.00006 0.00005 2.73330 R20 2.73346 0.00001 -0.00011 0.00006 -0.00005 2.73342 A1 2.09659 0.00001 -0.00007 0.00008 0.00001 2.09660 A2 2.01443 0.00001 0.00015 -0.00002 0.00014 2.01456 A3 2.17216 -0.00002 -0.00009 -0.00006 -0.00015 2.17202 A4 2.09679 -0.00001 0.00010 -0.00006 0.00004 2.09683 A5 2.01454 -0.00001 -0.00013 0.00001 -0.00011 2.01442 A6 2.17186 0.00002 0.00003 0.00005 0.00007 2.17193 A7 2.08389 0.00000 -0.00008 0.00004 -0.00005 2.08384 A8 2.10154 0.00000 0.00015 -0.00003 0.00013 2.10167 A9 2.09776 -0.00001 -0.00007 -0.00001 -0.00008 2.09767 A10 2.10255 0.00000 0.00003 -0.00002 0.00001 2.10256 A11 2.08645 -0.00001 -0.00007 -0.00002 -0.00009 2.08635 A12 2.09418 0.00001 0.00004 0.00004 0.00009 2.09427 A13 2.10258 0.00000 0.00004 -0.00003 0.00001 2.10259 A14 2.09418 0.00001 0.00004 0.00004 0.00008 2.09427 A15 2.08642 -0.00001 -0.00008 -0.00001 -0.00009 2.08633 A16 2.08396 0.00000 -0.00002 0.00000 -0.00002 2.08394 A17 2.10147 0.00001 0.00013 -0.00001 0.00012 2.10159 A18 2.09775 0.00000 -0.00011 0.00001 -0.00009 2.09766 A19 1.94704 0.00002 -0.00033 -0.00013 -0.00046 1.94658 A20 1.83715 -0.00002 -0.00017 0.00003 -0.00014 1.83701 A21 1.94765 0.00000 -0.00009 0.00003 -0.00006 1.94759 A22 1.95921 0.00000 0.00010 -0.00002 0.00008 1.95929 A23 1.81673 0.00000 0.00026 0.00007 0.00033 1.81706 A24 1.95946 0.00001 0.00024 0.00001 0.00025 1.95970 A25 1.94660 0.00000 0.00012 0.00018 0.00030 1.94689 A26 1.83713 -0.00001 0.00012 -0.00005 0.00007 1.83721 A27 1.94764 0.00002 -0.00011 -0.00003 -0.00014 1.94751 A28 1.95888 0.00001 0.00015 0.00014 0.00029 1.95918 A29 1.81678 0.00000 -0.00030 -0.00003 -0.00032 1.81646 A30 1.96019 -0.00001 0.00002 -0.00021 -0.00020 1.95999 A31 1.72145 0.00003 0.00003 0.00003 0.00007 1.72151 A32 1.90854 0.00001 -0.00013 0.00012 -0.00001 1.90853 A33 1.90889 -0.00003 -0.00003 -0.00009 -0.00012 1.90877 A34 1.90955 -0.00005 -0.00048 -0.00012 -0.00060 1.90895 A35 1.90830 0.00000 0.00008 0.00008 0.00016 1.90846 A36 2.07422 0.00004 0.00046 -0.00002 0.00044 2.07466 D1 -0.00031 0.00000 0.00043 0.00004 0.00047 0.00016 D2 3.14122 0.00000 0.00068 0.00008 0.00076 -3.14121 D3 3.14092 0.00000 0.00064 0.00019 0.00083 -3.14144 D4 -0.00074 0.00000 0.00088 0.00023 0.00111 0.00037 D5 0.00007 0.00000 -0.00030 0.00001 -0.00030 -0.00022 D6 -3.14156 0.00000 -0.00035 0.00003 -0.00032 3.14130 D7 -3.14112 0.00000 -0.00053 -0.00016 -0.00068 3.14138 D8 0.00043 0.00000 -0.00058 -0.00014 -0.00071 -0.00028 D9 2.12193 0.00001 -0.00028 0.00010 -0.00018 2.12175 D10 -0.00732 0.00001 -0.00010 0.00018 0.00007 -0.00724 D11 -2.13722 0.00001 -0.00023 0.00013 -0.00010 -2.13732 D12 -1.02004 0.00000 -0.00006 0.00025 0.00019 -1.01985 D13 3.13390 0.00001 0.00011 0.00033 0.00045 3.13434 D14 1.00400 0.00001 -0.00002 0.00029 0.00027 1.00427 D15 0.00030 0.00000 -0.00022 -0.00005 -0.00027 0.00003 D16 -3.14128 0.00000 -0.00021 -0.00006 -0.00026 -3.14155 D17 -3.14122 0.00000 -0.00049 -0.00010 -0.00059 3.14138 D18 0.00038 0.00000 -0.00047 -0.00010 -0.00058 -0.00020 D19 -2.12019 -0.00001 -0.00151 -0.00075 -0.00227 -2.12246 D20 0.00840 -0.00001 -0.00118 -0.00051 -0.00170 0.00670 D21 2.13917 -0.00002 -0.00115 -0.00082 -0.00197 2.13721 D22 1.02134 -0.00001 -0.00126 -0.00071 -0.00197 1.01937 D23 -3.13326 -0.00001 -0.00093 -0.00047 -0.00140 -3.13466 D24 -1.00248 -0.00002 -0.00089 -0.00078 -0.00167 -1.00415 D25 -0.00006 0.00000 -0.00011 0.00002 -0.00009 -0.00015 D26 -3.14155 0.00000 -0.00012 -0.00002 -0.00014 3.14150 D27 3.14153 0.00000 -0.00012 0.00002 -0.00010 3.14143 D28 0.00003 0.00000 -0.00013 -0.00001 -0.00014 -0.00011 D29 -0.00018 0.00000 0.00023 0.00003 0.00027 0.00008 D30 3.14152 0.00000 0.00025 0.00000 0.00025 -3.14142 D31 3.14131 0.00000 0.00024 0.00007 0.00031 -3.14156 D32 -0.00017 0.00000 0.00026 0.00004 0.00029 0.00012 D33 0.00017 0.00000 -0.00002 -0.00005 -0.00007 0.00010 D34 -3.14138 0.00000 0.00002 -0.00006 -0.00004 -3.14142 D35 -3.14153 0.00000 -0.00004 -0.00001 -0.00005 -3.14158 D36 0.00010 0.00000 0.00001 -0.00003 -0.00002 0.00008 D37 0.01070 -0.00002 -0.00053 -0.00042 -0.00095 0.00975 D38 -1.98206 0.00002 0.00003 -0.00034 -0.00032 -1.98238 D39 2.00220 -0.00001 -0.00044 -0.00035 -0.00079 2.00141 D40 -2.11065 -0.00002 -0.00007 -0.00027 -0.00034 -2.11099 D41 2.17977 0.00002 0.00049 -0.00020 0.00030 2.18007 D42 -0.11916 -0.00001 0.00002 -0.00020 -0.00018 -0.11933 D43 2.13294 -0.00002 -0.00062 -0.00036 -0.00098 2.13196 D44 0.14018 0.00002 -0.00006 -0.00028 -0.00034 0.13983 D45 -2.15875 -0.00002 -0.00053 -0.00028 -0.00082 -2.15956 D46 -0.01107 0.00001 0.00096 0.00053 0.00150 -0.00957 D47 1.98091 0.00002 0.00068 0.00064 0.00132 1.98223 D48 -2.00302 0.00003 0.00096 0.00059 0.00155 -2.00147 D49 2.10954 0.00001 0.00127 0.00080 0.00207 2.11161 D50 -2.18167 0.00002 0.00099 0.00091 0.00190 -2.17977 D51 0.11758 0.00003 0.00127 0.00086 0.00213 0.11971 D52 -2.13370 0.00000 0.00101 0.00072 0.00173 -2.13198 D53 -0.14173 0.00001 0.00072 0.00083 0.00155 -0.14018 D54 2.15753 0.00002 0.00101 0.00078 0.00178 2.15931 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004019 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-2.357414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457940 -1.592100 -0.012216 2 6 0 -3.038790 -1.594233 -0.014544 3 6 0 -2.337415 -0.390507 -0.002036 4 6 0 -3.046579 0.819220 0.012867 5 6 0 -4.442386 0.821393 0.015016 6 6 0 -5.155386 -0.386088 0.002402 7 6 0 -5.099944 -2.937218 -0.026224 8 6 0 -2.401065 -2.941384 -0.031154 9 1 0 -1.249007 -0.386880 -0.003806 10 1 0 -2.500510 1.761832 0.022757 11 1 0 -4.985483 1.765707 0.026467 12 1 0 -6.243785 -0.379020 0.003975 13 1 0 -5.761768 -3.081887 0.852993 14 1 0 -1.736156 -3.088516 0.845367 15 16 0 -3.752154 -4.099008 -0.053851 16 8 0 -3.755880 -4.807480 -1.314851 17 8 0 -3.750756 -4.861279 1.175456 18 1 0 -5.777112 -3.057454 -0.897301 19 1 0 -1.727196 -3.063389 -0.904649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419153 0.000000 3 C 2.437326 1.393212 0.000000 4 C 2.794108 2.413622 1.402346 0.000000 5 C 2.413697 2.793959 2.428970 1.395811 0.000000 6 C 1.393237 2.437187 2.817978 2.428981 1.402333 7 C 1.490539 2.460101 3.757378 4.281199 3.815919 8 C 2.460012 1.490565 2.551837 3.815857 4.281076 9 H 3.427810 2.158968 1.088416 2.164768 3.414374 10 H 3.883506 3.399164 2.158652 1.089406 2.157631 11 H 3.399216 3.883362 3.415016 2.157631 1.089411 12 H 2.158951 3.427693 3.906391 3.414379 2.164751 13 H 2.160559 3.221853 4.438557 4.826665 4.204588 14 H 3.222238 2.160829 2.891168 4.204838 4.827064 15 S 2.604699 2.604674 3.969528 4.969030 4.969055 16 O 3.539550 3.539769 4.821325 5.824577 5.824435 17 O 3.549395 3.549167 4.834441 5.840852 5.841039 18 H 2.161216 3.227798 4.443605 4.828335 4.202293 19 H 3.227707 2.161246 2.886412 4.202054 4.827998 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757253 2.698887 0.000000 9 H 3.906385 4.618922 2.802405 0.000000 10 H 3.415018 5.370338 4.704576 2.486751 0.000000 11 H 2.158627 4.704613 5.370218 4.312285 2.484979 12 H 1.088423 2.802439 4.618814 4.994790 4.312274 13 H 2.891113 1.109938 3.477899 5.325615 5.898026 14 H 4.439013 3.478164 1.109973 2.873542 4.978635 15 S 3.969635 1.779623 1.779340 4.477515 5.993491 16 O 4.821045 2.639118 2.639264 5.248328 6.820631 17 O 4.834912 2.639385 2.638859 5.260196 6.837941 18 H 2.886556 1.109860 3.487316 5.332358 5.899843 19 H 4.443328 3.487546 1.109945 2.864242 4.974018 11 12 13 14 15 11 H 0.000000 12 H 2.486701 0.000000 13 H 4.978447 2.873789 0.000000 14 H 5.898492 5.326164 4.025624 0.000000 15 S 5.993533 4.477710 2.428055 2.427742 0.000000 16 O 6.820399 5.247879 3.420644 3.420623 1.446398 17 O 6.838251 5.261009 2.704512 2.703750 1.446463 18 H 4.974225 2.864279 1.750532 4.400816 2.428312 19 H 5.899456 5.332073 4.400843 1.750219 2.428337 16 17 18 19 16 O 0.000000 17 O 2.490893 0.000000 18 H 2.705978 3.414121 0.000000 19 H 2.706598 3.413802 4.049927 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 0.698632 -0.709650 -0.003912 2 6 0 0.698670 0.709503 -0.003730 3 6 0 1.903541 1.409014 -0.000587 4 6 0 3.112256 0.697977 0.002349 5 6 0 3.112292 -0.697834 0.002312 6 6 0 1.903646 -1.408964 -0.000761 7 6 0 -0.647546 -1.349571 -0.007606 8 6 0 -0.647590 1.349315 -0.006758 9 1 0 1.908833 2.497417 -0.000389 10 1 0 4.055762 1.242586 0.004721 11 1 0 4.055830 -1.242393 0.004770 12 1 0 1.909047 -2.497373 -0.000613 13 1 0 -0.781035 -2.012502 -0.887757 14 1 0 -0.781520 2.013122 -0.886225 15 16 0 -1.807514 0.000037 0.001894 16 8 0 -2.533410 -0.000697 1.252950 17 8 0 -2.552660 0.000743 -1.237868 18 1 0 -0.780902 -2.025236 0.862728 19 1 0 -0.780650 2.024690 0.863955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275540 0.6758401 0.5999933 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9549632718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000048 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101643856424 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9971 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 -0.000002276 0.000048229 0.000009970 2 6 0.000016980 -0.000029811 0.000002497 3 6 -0.000021309 0.000022660 0.000006350 4 6 -0.000008930 -0.000010825 0.000003266 5 6 0.000012666 -0.000003041 -0.000002564 6 6 0.000002051 -0.000007703 0.000003596 7 6 0.000045538 0.000011285 0.000015904 8 6 0.000091434 0.000048007 -0.000017028 9 1 0.000002211 -0.000003704 -0.000000528 10 1 0.000002828 0.000004354 -0.000002404 11 1 -0.000001404 0.000004435 0.000001116 12 1 -0.000002568 -0.000001902 0.000003867 13 1 -0.000033166 -0.000039294 -0.000012184 14 1 0.000015256 -0.000011274 0.000003221 15 16 -0.000083994 0.000007680 -0.000024953 16 8 0.000015621 -0.000029541 0.000004928 17 8 -0.000013402 0.000014442 0.000019850 18 1 0.000004175 -0.000013988 -0.000009607 19 1 -0.000041712 -0.000010008 -0.000005297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091434 RMS 0.000024274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053921 RMS 0.000012184 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -4.07D-07 DEPred=-2.36D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.66D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00401 0.01667 0.01961 0.02085 0.02125 Eigenvalues --- 0.02133 0.02187 0.02207 0.02239 0.02475 Eigenvalues --- 0.04580 0.06127 0.06535 0.06920 0.07822 Eigenvalues --- 0.08089 0.09101 0.09550 0.10452 0.11383 Eigenvalues --- 0.12284 0.13866 0.15764 0.16000 0.16005 Eigenvalues --- 0.16030 0.22000 0.22215 0.22739 0.24324 Eigenvalues --- 0.25011 0.29755 0.32122 0.33655 0.33786 Eigenvalues --- 0.33822 0.34221 0.36281 0.36584 0.37226 Eigenvalues --- 0.37686 0.38171 0.39941 0.41853 0.42779 Eigenvalues --- 0.45626 0.47336 0.48114 0.50136 0.53571 Eigenvalues --- 0.66297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.11822761D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.24234 -1.61491 0.27622 0.15078 -0.05444 Iteration 1 RMS(Cart)= 0.00103603 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68181 0.00002 0.00003 0.00004 0.00008 2.68189 R2 2.63284 -0.00001 -0.00010 0.00005 -0.00005 2.63278 R3 2.81671 0.00003 0.00018 -0.00003 0.00015 2.81686 R4 2.63279 0.00001 -0.00003 -0.00001 -0.00004 2.63275 R5 2.81676 0.00001 -0.00002 -0.00004 -0.00006 2.81670 R6 2.65005 -0.00001 0.00007 -0.00001 0.00006 2.65011 R7 2.05681 0.00000 -0.00003 0.00001 -0.00001 2.05680 R8 2.63770 -0.00001 -0.00003 -0.00006 -0.00009 2.63761 R9 2.05868 0.00001 0.00003 -0.00002 0.00001 2.05869 R10 2.65003 0.00000 0.00005 0.00002 0.00007 2.65010 R11 2.05869 0.00000 0.00003 -0.00002 0.00001 2.05870 R12 2.05682 0.00000 -0.00002 0.00001 -0.00001 2.05681 R13 2.09748 0.00002 -0.00005 0.00005 0.00000 2.09748 R14 3.36300 -0.00004 0.00005 -0.00018 -0.00013 3.36287 R15 2.09733 0.00001 -0.00020 0.00005 -0.00014 2.09719 R16 2.09755 0.00001 0.00006 -0.00008 -0.00001 2.09753 R17 3.36247 0.00005 0.00011 0.00007 0.00018 3.36264 R18 2.09749 -0.00002 0.00000 0.00001 0.00001 2.09750 R19 2.73330 0.00001 0.00006 -0.00003 0.00003 2.73332 R20 2.73342 0.00001 0.00000 -0.00002 -0.00003 2.73339 A1 2.09660 0.00001 0.00006 0.00001 0.00007 2.09667 A2 2.01456 -0.00001 0.00009 -0.00005 0.00004 2.01460 A3 2.17202 0.00000 -0.00015 0.00004 -0.00011 2.17191 A4 2.09683 -0.00002 -0.00005 -0.00004 -0.00008 2.09675 A5 2.01442 0.00001 -0.00001 0.00002 0.00001 2.01443 A6 2.17193 0.00001 0.00006 0.00002 0.00008 2.17201 A7 2.08384 0.00001 0.00001 0.00002 0.00003 2.08388 A8 2.10167 -0.00001 0.00003 0.00000 0.00002 2.10169 A9 2.09767 0.00000 -0.00004 -0.00002 -0.00006 2.09762 A10 2.10256 0.00000 0.00000 0.00002 0.00002 2.10258 A11 2.08635 0.00000 -0.00006 -0.00001 -0.00007 2.08628 A12 2.09427 0.00000 0.00006 -0.00001 0.00005 2.09432 A13 2.10259 0.00000 -0.00001 0.00000 -0.00001 2.10258 A14 2.09427 0.00000 0.00006 0.00000 0.00006 2.09432 A15 2.08633 0.00000 -0.00004 0.00000 -0.00004 2.08628 A16 2.08394 0.00000 -0.00001 -0.00002 -0.00003 2.08391 A17 2.10159 0.00000 0.00003 0.00004 0.00008 2.10167 A18 2.09766 0.00000 -0.00002 -0.00002 -0.00005 2.09761 A19 1.94658 0.00002 -0.00022 -0.00001 -0.00024 1.94635 A20 1.83701 0.00000 -0.00013 0.00007 -0.00006 1.83694 A21 1.94759 0.00001 0.00018 -0.00001 0.00017 1.94776 A22 1.95929 -0.00001 -0.00010 0.00000 -0.00010 1.95918 A23 1.81706 -0.00001 0.00026 -0.00010 0.00016 1.81721 A24 1.95970 -0.00001 0.00001 0.00007 0.00008 1.95978 A25 1.94689 0.00000 0.00032 0.00003 0.00035 1.94725 A26 1.83721 -0.00002 -0.00002 -0.00003 -0.00005 1.83716 A27 1.94751 0.00002 -0.00006 -0.00004 -0.00009 1.94741 A28 1.95918 0.00001 0.00028 0.00001 0.00029 1.95947 A29 1.81646 0.00001 -0.00015 0.00009 -0.00006 1.81640 A30 1.95999 -0.00002 -0.00036 -0.00006 -0.00043 1.95957 A31 1.72151 0.00001 0.00008 0.00000 0.00009 1.72160 A32 1.90853 0.00002 0.00015 0.00007 0.00022 1.90875 A33 1.90877 -0.00002 -0.00026 0.00000 -0.00026 1.90851 A34 1.90895 -0.00001 -0.00048 -0.00004 -0.00052 1.90843 A35 1.90846 0.00001 0.00019 0.00007 0.00025 1.90871 A36 2.07466 0.00000 0.00028 -0.00008 0.00019 2.07485 D1 0.00016 0.00000 0.00022 0.00001 0.00023 0.00039 D2 -3.14121 0.00000 0.00049 -0.00003 0.00045 -3.14076 D3 -3.14144 -0.00001 0.00051 0.00005 0.00057 -3.14088 D4 0.00037 -0.00001 0.00078 0.00001 0.00079 0.00116 D5 -0.00022 0.00000 -0.00011 0.00001 -0.00010 -0.00032 D6 3.14130 0.00000 -0.00011 0.00003 -0.00008 3.14122 D7 3.14138 0.00001 -0.00044 -0.00003 -0.00047 3.14091 D8 -0.00028 0.00001 -0.00043 -0.00002 -0.00045 -0.00073 D9 2.12175 0.00001 -0.00013 0.00034 0.00021 2.12196 D10 -0.00724 0.00001 0.00020 0.00031 0.00051 -0.00673 D11 -2.13732 0.00001 0.00017 0.00020 0.00036 -2.13695 D12 -1.01985 0.00000 0.00018 0.00039 0.00057 -1.01929 D13 3.13434 0.00000 0.00051 0.00036 0.00087 3.13521 D14 1.00427 0.00001 0.00048 0.00024 0.00072 1.00498 D15 0.00003 0.00000 -0.00014 -0.00003 -0.00016 -0.00013 D16 -3.14155 0.00000 -0.00014 0.00000 -0.00014 3.14150 D17 3.14138 0.00000 -0.00043 0.00002 -0.00041 3.14097 D18 -0.00020 0.00000 -0.00043 0.00005 -0.00038 -0.00058 D19 -2.12246 0.00000 -0.00185 -0.00033 -0.00219 -2.12465 D20 0.00670 0.00000 -0.00134 -0.00033 -0.00167 0.00504 D21 2.13721 -0.00002 -0.00183 -0.00044 -0.00227 2.13494 D22 1.01937 0.00000 -0.00157 -0.00038 -0.00195 1.01742 D23 -3.13466 0.00000 -0.00106 -0.00037 -0.00143 -3.13609 D24 -1.00415 -0.00002 -0.00155 -0.00049 -0.00204 -1.00619 D25 -0.00015 0.00000 -0.00005 0.00002 -0.00003 -0.00017 D26 3.14150 0.00000 -0.00008 0.00007 -0.00001 3.14148 D27 3.14143 0.00000 -0.00005 0.00000 -0.00005 3.14138 D28 -0.00011 0.00000 -0.00008 0.00004 -0.00004 -0.00015 D29 0.00008 0.00000 0.00016 0.00000 0.00016 0.00024 D30 -3.14142 0.00000 0.00012 0.00000 0.00012 -3.14129 D31 -3.14156 0.00000 0.00019 -0.00005 0.00014 -3.14142 D32 0.00012 0.00000 0.00015 -0.00005 0.00011 0.00023 D33 0.00010 0.00000 -0.00007 -0.00002 -0.00009 0.00001 D34 -3.14142 0.00000 -0.00008 -0.00003 -0.00011 -3.14153 D35 -3.14158 0.00000 -0.00004 -0.00002 -0.00006 3.14155 D36 0.00008 0.00000 -0.00004 -0.00003 -0.00008 0.00000 D37 0.00975 -0.00001 -0.00087 -0.00044 -0.00131 0.00844 D38 -1.98238 0.00000 -0.00043 -0.00042 -0.00085 -1.98322 D39 2.00141 0.00000 -0.00071 -0.00036 -0.00107 2.00033 D40 -2.11099 -0.00003 -0.00046 -0.00046 -0.00092 -2.11191 D41 2.18007 -0.00002 -0.00002 -0.00044 -0.00046 2.17961 D42 -0.11933 -0.00002 -0.00030 -0.00038 -0.00069 -0.12002 D43 2.13196 0.00000 -0.00073 -0.00038 -0.00111 2.13086 D44 0.13983 0.00000 -0.00029 -0.00035 -0.00064 0.13920 D45 -2.15956 0.00000 -0.00057 -0.00030 -0.00087 -2.16043 D46 -0.00957 0.00000 0.00126 0.00045 0.00170 -0.00787 D47 1.98223 0.00002 0.00131 0.00051 0.00182 1.98404 D48 -2.00147 0.00002 0.00145 0.00042 0.00186 -1.99961 D49 2.11161 0.00000 0.00180 0.00047 0.00227 2.11388 D50 -2.17977 0.00002 0.00185 0.00053 0.00238 -2.17739 D51 0.11971 0.00001 0.00199 0.00044 0.00243 0.12214 D52 -2.13198 0.00000 0.00155 0.00055 0.00209 -2.12988 D53 -0.14018 0.00002 0.00160 0.00061 0.00221 -0.13797 D54 2.15931 0.00001 0.00174 0.00052 0.00226 2.16157 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004006 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-1.374234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457894 -1.592086 -0.012676 2 6 0 -3.038702 -1.594252 -0.014664 3 6 0 -2.337415 -0.390507 -0.001445 4 6 0 -3.046631 0.819224 0.013630 5 6 0 -4.442392 0.821388 0.015214 6 6 0 -5.155387 -0.386135 0.002039 7 6 0 -5.100010 -2.937239 -0.026680 8 6 0 -2.401010 -2.941373 -0.032026 9 1 0 -1.249013 -0.386791 -0.002820 10 1 0 -2.500519 1.761811 0.024088 11 1 0 -4.985554 1.765671 0.026689 12 1 0 -6.243782 -0.379034 0.003279 13 1 0 -5.762162 -3.081441 0.852366 14 1 0 -1.734496 -3.088630 0.843247 15 16 0 -3.752252 -4.098995 -0.052968 16 8 0 -3.755527 -4.808873 -1.313195 17 8 0 -3.751140 -4.859656 1.177321 18 1 0 -5.776686 -3.057836 -0.897992 19 1 0 -1.728743 -3.063537 -0.906739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419194 0.000000 3 C 2.437283 1.393191 0.000000 4 C 2.794059 2.413654 1.402377 0.000000 5 C 2.413685 2.794021 2.428970 1.395764 0.000000 6 C 1.393209 2.437248 2.817977 2.428966 1.402372 7 C 1.490619 2.460233 3.757447 4.281238 3.815952 8 C 2.460025 1.490534 2.551842 3.815888 4.281104 9 H 3.427791 2.158956 1.088409 2.164756 3.414336 10 H 3.883463 3.399161 2.158640 1.089412 2.157625 11 H 3.399192 3.883429 3.415045 2.157627 1.089415 12 H 2.158969 3.427770 3.906387 3.414338 2.164755 13 H 2.160461 3.221910 4.438357 4.826258 4.204128 14 H 3.223219 2.161049 2.890828 4.204912 4.827689 15 S 2.604640 2.604681 3.969547 4.969025 4.969016 16 O 3.540111 3.540312 4.822208 5.825673 5.825487 17 O 3.548606 3.548417 4.833364 5.839536 5.839742 18 H 2.161347 3.227832 4.443763 4.828648 4.202697 19 H 3.226884 2.161155 2.887063 4.202349 4.827684 6 7 8 9 10 6 C 0.000000 7 C 2.551867 0.000000 8 C 3.757260 2.699009 0.000000 9 H 3.906377 4.619040 2.802471 0.000000 10 H 3.415037 5.370381 4.704571 2.486660 0.000000 11 H 2.158638 4.704605 5.370250 4.312273 2.485039 12 H 1.088419 2.802413 4.618845 4.994779 4.312269 13 H 2.890659 1.109938 3.478377 5.325504 5.897579 14 H 4.440001 3.479421 1.109967 2.872536 4.978412 15 S 3.969528 1.779556 1.779434 4.477632 5.993481 16 O 4.821832 2.639274 2.638876 5.249238 6.821822 17 O 4.833797 2.639083 2.639163 5.259268 6.836507 18 H 2.886877 1.109783 3.486926 5.332508 5.900211 19 H 4.442550 3.486530 1.109951 2.865691 4.974541 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.977888 2.873310 0.000000 14 H 5.899185 5.327393 4.027682 0.000000 15 S 5.993471 4.477611 2.427917 2.428040 0.000000 16 O 6.821502 5.248618 3.420564 3.419655 1.446413 17 O 6.836863 5.260001 2.704044 2.704624 1.446449 18 H 4.974651 2.864690 1.750578 4.401381 2.428253 19 H 5.899098 5.331066 4.400368 1.750176 2.428104 16 17 18 19 16 O 0.000000 17 O 2.491037 0.000000 18 H 2.706217 3.414135 0.000000 19 H 2.705412 3.414592 4.047956 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 0.698610 -0.709594 -0.003163 2 6 0 0.698635 0.709600 -0.003252 3 6 0 1.903542 1.409009 -0.000897 4 6 0 3.112255 0.697906 0.001719 5 6 0 3.112261 -0.697858 0.002179 6 6 0 1.903558 -1.408968 -0.000255 7 6 0 -0.647610 -1.349613 -0.006765 8 6 0 -0.647600 1.349395 -0.005371 9 1 0 1.908940 2.497405 -0.001041 10 1 0 4.055750 1.242547 0.003460 11 1 0 4.055762 -1.242491 0.004499 12 1 0 1.908973 -2.497374 0.000173 13 1 0 -0.780725 -2.012828 -0.886758 14 1 0 -0.781744 2.014853 -0.883550 15 16 0 -1.807511 -0.000027 0.001570 16 8 0 -2.534685 -0.000362 1.251901 17 8 0 -2.551150 0.000457 -1.239082 18 1 0 -0.781256 -2.024826 0.863778 19 1 0 -0.780750 2.023129 0.866605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274327 0.6758590 0.6000090 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9554132534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000071 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101644162470 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9971 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 -0.000018806 0.000007236 0.000016523 2 6 -0.000012197 -0.000019540 -0.000007418 3 6 -0.000020369 0.000029519 0.000002886 4 6 0.000019819 -0.000015971 0.000003067 5 6 -0.000017987 -0.000013135 -0.000002976 6 6 0.000017530 0.000012360 0.000003244 7 6 0.000091472 0.000065180 0.000032377 8 6 0.000069311 0.000013392 0.000004148 9 1 0.000006508 -0.000006093 -0.000001398 10 1 -0.000000727 0.000005072 -0.000003057 11 1 0.000001803 0.000003320 0.000002331 12 1 -0.000002584 -0.000006144 0.000004090 13 1 -0.000049414 -0.000045197 -0.000013073 14 1 -0.000012410 -0.000002396 0.000001012 15 16 -0.000025801 0.000025538 -0.000034157 16 8 -0.000014103 -0.000043799 0.000020685 17 8 0.000003638 -0.000001254 0.000010354 18 1 -0.000013106 -0.000007430 -0.000029941 19 1 -0.000022574 -0.000000658 -0.000008698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091472 RMS 0.000024684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044270 RMS 0.000010083 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -3.06D-07 DEPred=-1.37D-07 R= 2.23D+00 Trust test= 2.23D+00 RLast= 8.74D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00252 0.01616 0.01946 0.02085 0.02125 Eigenvalues --- 0.02129 0.02139 0.02187 0.02208 0.02239 Eigenvalues --- 0.04492 0.06058 0.06493 0.06857 0.07769 Eigenvalues --- 0.08036 0.09086 0.09552 0.10124 0.11501 Eigenvalues --- 0.13296 0.14185 0.15882 0.16000 0.16006 Eigenvalues --- 0.16043 0.21999 0.22459 0.23188 0.24102 Eigenvalues --- 0.24568 0.28418 0.31546 0.33656 0.33784 Eigenvalues --- 0.33828 0.33979 0.36299 0.36750 0.37210 Eigenvalues --- 0.37517 0.39526 0.41602 0.42230 0.43188 Eigenvalues --- 0.45822 0.47393 0.48141 0.49018 0.52151 Eigenvalues --- 0.67070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.70924830D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.39107 -2.02608 0.60295 0.07951 -0.04746 Iteration 1 RMS(Cart)= 0.00113269 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 0.00000 0.00008 -0.00003 0.00005 2.68194 R2 2.63278 -0.00001 -0.00003 -0.00003 -0.00007 2.63272 R3 2.81686 -0.00001 0.00007 -0.00004 0.00003 2.81689 R4 2.63275 0.00001 -0.00002 0.00002 -0.00001 2.63274 R5 2.81670 0.00001 -0.00002 -0.00001 -0.00003 2.81667 R6 2.65011 -0.00001 0.00001 0.00000 0.00001 2.65012 R7 2.05680 0.00001 0.00001 0.00001 0.00002 2.05682 R8 2.63761 0.00001 -0.00008 0.00006 -0.00003 2.63758 R9 2.05869 0.00000 0.00001 0.00001 0.00002 2.05871 R10 2.65010 -0.00001 0.00004 -0.00002 0.00002 2.65012 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05681 0.00000 0.00002 -0.00002 0.00000 2.05681 R13 2.09748 0.00002 0.00009 0.00001 0.00010 2.09758 R14 3.36287 -0.00001 -0.00014 -0.00003 -0.00018 3.36270 R15 2.09719 0.00003 0.00001 -0.00001 0.00000 2.09719 R16 2.09753 -0.00001 -0.00005 -0.00003 -0.00008 2.09746 R17 3.36264 0.00002 0.00020 0.00001 0.00021 3.36286 R18 2.09750 -0.00001 0.00000 0.00001 0.00001 2.09751 R19 2.73332 0.00000 0.00002 0.00001 0.00003 2.73335 R20 2.73339 0.00001 0.00001 -0.00001 0.00000 2.73339 A1 2.09667 0.00000 0.00008 -0.00001 0.00007 2.09675 A2 2.01460 -0.00001 -0.00004 0.00000 -0.00004 2.01456 A3 2.17191 0.00001 -0.00004 0.00001 -0.00003 2.17188 A4 2.09675 -0.00001 -0.00013 0.00003 -0.00010 2.09665 A5 2.01443 0.00001 0.00007 -0.00002 0.00006 2.01449 A6 2.17201 0.00000 0.00006 -0.00002 0.00004 2.17205 A7 2.08388 0.00001 0.00007 -0.00002 0.00005 2.08393 A8 2.10169 -0.00001 -0.00004 0.00000 -0.00004 2.10165 A9 2.09762 0.00000 -0.00003 0.00001 -0.00001 2.09761 A10 2.10258 0.00000 0.00002 -0.00002 0.00000 2.10258 A11 2.08628 0.00000 -0.00004 0.00001 -0.00003 2.08625 A12 2.09432 0.00000 0.00002 0.00001 0.00003 2.09435 A13 2.10258 0.00000 -0.00002 0.00000 -0.00002 2.10256 A14 2.09432 0.00000 0.00002 0.00001 0.00003 2.09435 A15 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08627 A16 2.08391 0.00000 -0.00002 0.00002 -0.00001 2.08390 A17 2.10167 -0.00001 0.00003 -0.00003 0.00000 2.10167 A18 2.09761 0.00000 -0.00001 0.00001 0.00000 2.09761 A19 1.94635 0.00002 -0.00009 0.00006 -0.00003 1.94632 A20 1.83694 0.00002 0.00001 0.00004 0.00005 1.83700 A21 1.94776 0.00000 0.00024 -0.00003 0.00021 1.94797 A22 1.95918 -0.00001 -0.00019 0.00003 -0.00015 1.95903 A23 1.81721 -0.00001 0.00006 -0.00015 -0.00009 1.81712 A24 1.95978 -0.00001 -0.00003 0.00005 0.00001 1.95979 A25 1.94725 0.00000 0.00031 -0.00002 0.00029 1.94753 A26 1.83716 -0.00001 -0.00010 0.00002 -0.00008 1.83708 A27 1.94741 0.00001 -0.00009 -0.00003 -0.00011 1.94730 A28 1.95947 0.00000 0.00024 -0.00005 0.00019 1.95966 A29 1.81640 0.00001 0.00009 0.00007 0.00016 1.81655 A30 1.95957 -0.00001 -0.00044 0.00001 -0.00044 1.95913 A31 1.72160 -0.00001 0.00007 -0.00004 0.00003 1.72163 A32 1.90875 0.00001 0.00028 -0.00002 0.00026 1.90901 A33 1.90851 0.00000 -0.00023 0.00003 -0.00021 1.90830 A34 1.90843 0.00002 -0.00029 0.00000 -0.00029 1.90814 A35 1.90871 0.00000 0.00024 0.00001 0.00026 1.90897 A36 2.07485 -0.00002 -0.00004 0.00001 -0.00004 2.07481 D1 0.00039 0.00000 0.00007 -0.00001 0.00007 0.00045 D2 -3.14076 0.00000 0.00018 -0.00003 0.00015 -3.14061 D3 -3.14088 0.00000 0.00035 -0.00004 0.00031 -3.14057 D4 0.00116 -0.00001 0.00046 -0.00007 0.00039 0.00155 D5 -0.00032 0.00000 0.00001 0.00000 0.00001 -0.00031 D6 3.14122 0.00000 0.00007 0.00000 0.00006 3.14129 D7 3.14091 0.00000 -0.00028 0.00003 -0.00025 3.14066 D8 -0.00073 0.00000 -0.00023 0.00003 -0.00020 -0.00093 D9 2.12196 0.00001 0.00036 0.00045 0.00081 2.12277 D10 -0.00673 0.00001 0.00063 0.00036 0.00098 -0.00575 D11 -2.13695 0.00001 0.00052 0.00029 0.00081 -2.13614 D12 -1.01929 0.00001 0.00064 0.00042 0.00106 -1.01822 D13 3.13521 0.00000 0.00091 0.00032 0.00124 3.13644 D14 1.00498 0.00000 0.00081 0.00026 0.00107 1.00605 D15 -0.00013 0.00000 -0.00009 0.00000 -0.00009 -0.00023 D16 3.14150 0.00000 -0.00006 -0.00002 -0.00008 3.14142 D17 3.14097 0.00000 -0.00021 0.00003 -0.00018 3.14079 D18 -0.00058 0.00000 -0.00018 0.00001 -0.00017 -0.00075 D19 -2.12465 0.00001 -0.00170 -0.00020 -0.00190 -2.12655 D20 0.00504 0.00000 -0.00129 -0.00026 -0.00156 0.00348 D21 2.13494 -0.00001 -0.00195 -0.00026 -0.00220 2.13273 D22 1.01742 0.00001 -0.00158 -0.00023 -0.00181 1.01560 D23 -3.13609 0.00000 -0.00118 -0.00029 -0.00147 -3.13756 D24 -1.00619 -0.00001 -0.00183 -0.00029 -0.00212 -1.00830 D25 -0.00017 0.00000 0.00002 0.00001 0.00004 -0.00014 D26 3.14148 0.00000 0.00006 -0.00003 0.00004 3.14152 D27 3.14138 0.00000 -0.00001 0.00004 0.00003 3.14140 D28 -0.00015 0.00000 0.00003 0.00000 0.00003 -0.00012 D29 0.00024 0.00000 0.00007 -0.00002 0.00004 0.00028 D30 -3.14129 0.00000 0.00003 -0.00004 -0.00001 -3.14130 D31 -3.14142 0.00000 0.00002 0.00002 0.00004 -3.14138 D32 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D33 0.00001 0.00000 -0.00008 0.00001 -0.00007 -0.00006 D34 -3.14153 0.00000 -0.00013 0.00002 -0.00012 3.14154 D35 3.14155 0.00000 -0.00005 0.00003 -0.00002 3.14153 D36 0.00000 0.00000 -0.00010 0.00003 -0.00007 -0.00006 D37 0.00844 -0.00001 -0.00122 -0.00045 -0.00166 0.00678 D38 -1.98322 -0.00002 -0.00101 -0.00043 -0.00144 -1.98467 D39 2.00033 0.00000 -0.00099 -0.00044 -0.00143 1.99891 D40 -2.11191 -0.00003 -0.00101 -0.00056 -0.00157 -2.11348 D41 2.17961 -0.00004 -0.00081 -0.00054 -0.00135 2.17826 D42 -0.12002 -0.00003 -0.00078 -0.00055 -0.00134 -0.12136 D43 2.13086 0.00000 -0.00093 -0.00043 -0.00136 2.12950 D44 0.13920 -0.00002 -0.00073 -0.00041 -0.00114 0.13806 D45 -2.16043 0.00000 -0.00071 -0.00042 -0.00113 -2.16156 D46 -0.00787 0.00000 0.00144 0.00041 0.00186 -0.00601 D47 1.98404 0.00001 0.00169 0.00037 0.00206 1.98610 D48 -1.99961 0.00000 0.00159 0.00039 0.00199 -1.99762 D49 2.11388 0.00000 0.00189 0.00037 0.00226 2.11615 D50 -2.17739 0.00001 0.00214 0.00033 0.00247 -2.17492 D51 0.12214 0.00000 0.00204 0.00035 0.00240 0.12454 D52 -2.12988 0.00000 0.00187 0.00043 0.00230 -2.12758 D53 -0.13797 0.00001 0.00211 0.00039 0.00250 -0.13547 D54 2.16157 0.00001 0.00202 0.00041 0.00243 2.16400 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004038 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.037180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457849 -1.592028 -0.013137 2 6 0 -3.038631 -1.594246 -0.014914 3 6 0 -2.337422 -0.390469 -0.001058 4 6 0 -3.046653 0.819257 0.014333 5 6 0 -4.442401 0.821411 0.015641 6 6 0 -5.155368 -0.386137 0.001923 7 6 0 -5.099965 -2.937197 -0.027418 8 6 0 -2.400915 -2.941334 -0.032885 9 1 0 -1.249009 -0.386731 -0.002190 10 1 0 -2.500519 1.761840 0.025252 11 1 0 -4.985603 1.765673 0.027372 12 1 0 -6.243762 -0.379070 0.003061 13 1 0 -5.762916 -3.081183 0.851126 14 1 0 -1.732979 -3.088598 0.841249 15 16 0 -3.752317 -4.098975 -0.051968 16 8 0 -3.755199 -4.810794 -1.311119 17 8 0 -3.751601 -4.857793 1.179457 18 1 0 -5.775925 -3.058201 -0.899230 19 1 0 -1.730278 -3.063716 -0.908826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419220 0.000000 3 C 2.437232 1.393186 0.000000 4 C 2.794016 2.413694 1.402385 0.000000 5 C 2.413660 2.794083 2.428964 1.395750 0.000000 6 C 1.393173 2.437290 2.817951 2.428952 1.402385 7 C 1.490636 2.460238 3.757415 4.281213 3.815938 8 C 2.460080 1.490520 2.551853 3.815921 4.281152 9 H 3.427756 2.158935 1.088420 2.164764 3.414334 10 H 3.883432 3.399190 2.158639 1.089423 2.157639 11 H 3.399165 3.883497 3.415058 2.157638 1.089421 12 H 2.158938 3.427804 3.906359 3.414326 2.164768 13 H 2.160494 3.222225 4.438487 4.826152 4.203812 14 H 3.224067 2.161210 2.890455 4.204861 4.828122 15 S 2.604624 2.604685 3.969576 4.969041 4.969002 16 O 3.541034 3.541157 4.823445 5.827207 5.827029 17 O 3.547716 3.547616 4.832235 5.838096 5.838238 18 H 2.161515 3.227685 4.443738 4.828893 4.203173 19 H 3.226107 2.161066 2.887718 4.202683 4.827469 6 7 8 9 10 6 C 0.000000 7 C 2.551830 0.000000 8 C 3.757293 2.699059 0.000000 9 H 3.906361 4.619023 2.802467 0.000000 10 H 3.415051 5.370367 4.704587 2.486641 0.000000 11 H 2.158647 4.704580 5.370303 4.312291 2.485089 12 H 1.088418 2.802358 4.618870 4.994762 4.312292 13 H 2.890248 1.109989 3.479093 5.325747 5.897472 14 H 4.440777 3.480531 1.109926 2.871533 4.978123 15 S 3.969461 1.779462 1.779546 4.477698 5.993505 16 O 4.823084 2.639441 2.638721 5.250392 6.823461 17 O 4.832479 2.638811 2.639497 5.258293 6.834978 18 H 2.887403 1.109783 3.486388 5.332391 5.900487 19 H 4.441861 3.485352 1.109957 2.867029 4.975114 11 12 13 14 15 11 H 0.000000 12 H 2.486661 0.000000 13 H 4.977429 2.872601 0.000000 14 H 5.899653 5.328345 4.029956 0.000000 15 S 5.993445 4.477501 2.427754 2.428255 0.000000 16 O 6.823149 5.249779 3.420202 3.418775 1.446429 17 O 6.835230 5.258681 2.703615 2.705415 1.446449 18 H 4.975235 2.865439 1.750555 4.401772 2.428178 19 H 5.898865 5.330140 4.399990 1.750254 2.427882 16 17 18 19 16 O 0.000000 17 O 2.491022 0.000000 18 H 2.706393 3.414287 0.000000 19 H 2.704520 3.415463 4.045662 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 0.698631 -0.709552 -0.002298 2 6 0 0.698629 0.709669 -0.002641 3 6 0 1.903590 1.408980 -0.001068 4 6 0 3.112292 0.697842 0.001127 5 6 0 3.112259 -0.697908 0.001903 6 6 0 1.903512 -1.408971 0.000158 7 6 0 -0.647620 -1.349548 -0.005467 8 6 0 -0.647569 1.349510 -0.004029 9 1 0 1.909030 2.497386 -0.001486 10 1 0 4.055796 1.242489 0.002294 11 1 0 4.055735 -1.242599 0.003884 12 1 0 1.908875 -2.497376 0.000719 13 1 0 -0.780628 -2.013585 -0.884921 14 1 0 -0.781814 2.016369 -0.881077 15 16 0 -1.807495 -0.000056 0.001212 16 8 0 -2.536465 0.000052 1.250515 17 8 0 -2.549405 0.000005 -1.240474 18 1 0 -0.781599 -2.024016 0.865602 19 1 0 -0.780855 2.021644 0.869169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274323 0.6758563 0.6000058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9548840025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000090 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101644424046 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9971 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 -0.000009657 -0.000040219 0.000017726 2 6 -0.000024081 0.000001583 -0.000008932 3 6 -0.000005877 0.000021753 -0.000000720 4 6 0.000025491 -0.000012836 0.000002301 5 6 -0.000023639 -0.000011325 -0.000001906 6 6 0.000011879 0.000032714 0.000003192 7 6 0.000060461 0.000068944 0.000043231 8 6 0.000013451 -0.000022129 -0.000003811 9 1 0.000003257 -0.000004204 -0.000001949 10 1 -0.000005222 0.000000925 -0.000002304 11 1 0.000004632 0.000001131 0.000001739 12 1 -0.000003683 -0.000004488 0.000002192 13 1 -0.000043993 -0.000034895 -0.000024478 14 1 -0.000020257 0.000003732 0.000003977 15 16 0.000033839 0.000013668 -0.000025028 16 8 -0.000032834 -0.000032657 0.000023511 17 8 0.000022192 0.000000497 0.000005539 18 1 -0.000007505 0.000010348 -0.000031901 19 1 0.000001547 0.000007460 -0.000002379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068944 RMS 0.000022019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043175 RMS 0.000010203 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -2.62D-07 DEPred=-1.04D-07 R= 2.52D+00 Trust test= 2.52D+00 RLast= 9.57D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.01406 0.01873 0.01981 0.02084 Eigenvalues --- 0.02125 0.02134 0.02187 0.02204 0.02240 Eigenvalues --- 0.04391 0.05871 0.06373 0.06922 0.07780 Eigenvalues --- 0.08076 0.08955 0.09535 0.09681 0.11207 Eigenvalues --- 0.12526 0.14544 0.15980 0.16001 0.16005 Eigenvalues --- 0.16063 0.21998 0.22246 0.22646 0.24015 Eigenvalues --- 0.24931 0.29332 0.31642 0.33656 0.33800 Eigenvalues --- 0.33837 0.33917 0.36284 0.36841 0.37215 Eigenvalues --- 0.37338 0.39624 0.41210 0.42263 0.43131 Eigenvalues --- 0.45765 0.47409 0.48300 0.50285 0.53118 Eigenvalues --- 0.67477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.36825524D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.85854 -3.01377 1.30747 -0.06686 -0.08537 Iteration 1 RMS(Cart)= 0.00137821 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68194 -0.00001 0.00001 0.00000 0.00001 2.68195 R2 2.63272 0.00002 -0.00007 0.00008 0.00002 2.63273 R3 2.81689 -0.00003 -0.00007 0.00001 -0.00006 2.81683 R4 2.63274 0.00001 0.00002 0.00000 0.00002 2.63276 R5 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R6 2.65012 -0.00002 -0.00001 -0.00003 -0.00004 2.65009 R7 2.05682 0.00000 0.00004 -0.00002 0.00002 2.05684 R8 2.63758 0.00001 0.00004 -0.00003 0.00001 2.63759 R9 2.05871 0.00000 0.00002 -0.00002 0.00000 2.05871 R10 2.65012 -0.00001 -0.00001 0.00000 -0.00001 2.65011 R11 2.05871 0.00000 0.00001 0.00000 0.00000 2.05871 R12 2.05681 0.00000 0.00000 0.00002 0.00001 2.05683 R13 2.09758 0.00001 0.00015 -0.00003 0.00012 2.09769 R14 3.36270 0.00002 -0.00020 0.00004 -0.00016 3.36254 R15 2.09719 0.00003 0.00010 -0.00002 0.00008 2.09727 R16 2.09746 -0.00001 -0.00014 0.00003 -0.00011 2.09735 R17 3.36286 -0.00001 0.00016 -0.00002 0.00014 3.36300 R18 2.09751 0.00000 0.00004 -0.00002 0.00002 2.09754 R19 2.73335 0.00000 0.00002 -0.00001 0.00001 2.73336 R20 2.73339 0.00000 0.00000 0.00000 0.00000 2.73339 A1 2.09675 -0.00001 0.00004 -0.00003 0.00001 2.09676 A2 2.01456 0.00000 -0.00009 0.00002 -0.00007 2.01449 A3 2.17188 0.00001 0.00005 0.00001 0.00005 2.17193 A4 2.09665 0.00000 -0.00006 0.00001 -0.00005 2.09660 A5 2.01449 0.00000 0.00006 0.00000 0.00006 2.01454 A6 2.17205 -0.00001 0.00000 -0.00001 -0.00001 2.17204 A7 2.08393 0.00000 0.00004 0.00000 0.00004 2.08397 A8 2.10165 0.00000 -0.00006 0.00000 -0.00006 2.10158 A9 2.09761 0.00000 0.00002 0.00000 0.00002 2.09763 A10 2.10258 0.00000 -0.00002 0.00002 0.00000 2.10258 A11 2.08625 0.00001 0.00001 0.00001 0.00002 2.08628 A12 2.09435 0.00000 0.00001 -0.00003 -0.00002 2.09433 A13 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A14 2.09435 0.00000 0.00001 -0.00003 -0.00002 2.09433 A15 2.08627 0.00000 0.00000 0.00003 0.00003 2.08630 A16 2.08390 0.00000 0.00001 -0.00001 0.00001 2.08391 A17 2.10167 -0.00001 -0.00005 0.00002 -0.00003 2.10164 A18 2.09761 0.00000 0.00003 -0.00001 0.00002 2.09764 A19 1.94632 0.00001 0.00008 0.00011 0.00019 1.94651 A20 1.83700 0.00001 0.00014 -0.00003 0.00011 1.83710 A21 1.94797 0.00000 0.00016 -0.00004 0.00012 1.94809 A22 1.95903 -0.00001 -0.00013 0.00007 -0.00006 1.95897 A23 1.81712 -0.00001 -0.00025 -0.00009 -0.00034 1.81678 A24 1.95979 0.00000 0.00002 -0.00002 0.00000 1.95979 A25 1.94753 0.00000 0.00018 -0.00004 0.00015 1.94768 A26 1.83708 0.00000 -0.00006 0.00000 -0.00006 1.83701 A27 1.94730 -0.00001 -0.00016 0.00002 -0.00014 1.94716 A28 1.95966 -0.00001 0.00009 -0.00003 0.00006 1.95972 A29 1.81655 0.00001 0.00027 0.00000 0.00026 1.81682 A30 1.95913 0.00001 -0.00033 0.00005 -0.00027 1.95886 A31 1.72163 -0.00001 -0.00003 0.00002 -0.00001 1.72162 A32 1.90901 -0.00001 0.00019 -0.00005 0.00014 1.90914 A33 1.90830 0.00001 -0.00008 0.00003 -0.00006 1.90825 A34 1.90814 0.00003 -0.00005 0.00000 -0.00005 1.90809 A35 1.90897 -0.00001 0.00021 -0.00006 0.00015 1.90912 A36 2.07481 -0.00002 -0.00020 0.00006 -0.00014 2.07467 D1 0.00045 0.00000 0.00001 -0.00003 -0.00002 0.00043 D2 -3.14061 0.00000 -0.00004 -0.00003 -0.00007 -3.14068 D3 -3.14057 0.00000 0.00016 -0.00011 0.00005 -3.14052 D4 0.00155 0.00000 0.00011 -0.00011 0.00000 0.00155 D5 -0.00031 0.00000 0.00005 0.00001 0.00006 -0.00025 D6 3.14129 0.00000 0.00010 -0.00001 0.00008 3.14137 D7 3.14066 0.00000 -0.00012 0.00010 -0.00002 3.14064 D8 -0.00093 0.00000 -0.00007 0.00007 0.00001 -0.00092 D9 2.12277 0.00001 0.00119 0.00051 0.00170 2.12447 D10 -0.00575 0.00000 0.00122 0.00039 0.00160 -0.00414 D11 -2.13614 0.00000 0.00102 0.00045 0.00147 -2.13467 D12 -1.01822 0.00001 0.00135 0.00043 0.00177 -1.01645 D13 3.13644 0.00000 0.00138 0.00030 0.00168 3.13812 D14 1.00605 0.00000 0.00118 0.00036 0.00154 1.00759 D15 -0.00023 0.00000 -0.00007 0.00003 -0.00004 -0.00026 D16 3.14142 0.00000 -0.00007 0.00005 -0.00002 3.14140 D17 3.14079 0.00000 -0.00002 0.00003 0.00002 3.14080 D18 -0.00075 0.00000 -0.00002 0.00005 0.00003 -0.00072 D19 -2.12655 0.00001 -0.00156 -0.00016 -0.00172 -2.12827 D20 0.00348 0.00000 -0.00138 -0.00022 -0.00160 0.00188 D21 2.13273 0.00000 -0.00191 -0.00015 -0.00206 2.13068 D22 1.01560 0.00001 -0.00161 -0.00016 -0.00177 1.01383 D23 -3.13756 0.00000 -0.00143 -0.00022 -0.00165 -3.13921 D24 -1.00830 0.00000 -0.00196 -0.00015 -0.00211 -1.01041 D25 -0.00014 0.00000 0.00008 -0.00002 0.00006 -0.00008 D26 3.14152 0.00000 0.00005 0.00003 0.00008 -3.14158 D27 3.14140 0.00000 0.00008 -0.00003 0.00004 3.14145 D28 -0.00012 0.00000 0.00006 0.00001 0.00007 -0.00006 D29 0.00028 0.00000 -0.00002 0.00000 -0.00002 0.00026 D30 -3.14130 0.00000 -0.00008 0.00002 -0.00006 -3.14136 D31 -3.14138 0.00000 0.00000 -0.00005 -0.00004 -3.14142 D32 0.00022 0.00000 -0.00006 -0.00002 -0.00008 0.00014 D33 -0.00006 0.00000 -0.00004 0.00000 -0.00003 -0.00009 D34 3.14154 0.00000 -0.00009 0.00003 -0.00006 3.14147 D35 3.14153 0.00000 0.00002 -0.00002 0.00000 3.14153 D36 -0.00006 0.00000 -0.00003 0.00000 -0.00003 -0.00009 D37 0.00678 0.00000 -0.00177 -0.00045 -0.00222 0.00455 D38 -1.98467 -0.00003 -0.00176 -0.00044 -0.00220 -1.98687 D39 1.99891 -0.00001 -0.00158 -0.00049 -0.00208 1.99683 D40 -2.11348 -0.00002 -0.00188 -0.00060 -0.00248 -2.11597 D41 2.17826 -0.00004 -0.00187 -0.00059 -0.00246 2.17579 D42 -0.12136 -0.00003 -0.00169 -0.00065 -0.00234 -0.12370 D43 2.12950 0.00000 -0.00148 -0.00052 -0.00201 2.12749 D44 0.13806 -0.00003 -0.00148 -0.00051 -0.00199 0.13607 D45 -2.16156 -0.00001 -0.00129 -0.00057 -0.00186 -2.16342 D46 -0.00601 0.00000 0.00183 0.00039 0.00222 -0.00379 D47 1.98610 0.00000 0.00201 0.00034 0.00235 1.98846 D48 -1.99762 0.00000 0.00187 0.00037 0.00224 -1.99538 D49 2.11615 0.00000 0.00207 0.00032 0.00239 2.11854 D50 -2.17492 -0.00001 0.00225 0.00028 0.00252 -2.17240 D51 0.12454 -0.00001 0.00211 0.00030 0.00241 0.12695 D52 -2.12758 0.00000 0.00225 0.00034 0.00259 -2.12499 D53 -0.13547 0.00000 0.00243 0.00029 0.00272 -0.13275 D54 2.16400 0.00000 0.00229 0.00032 0.00261 2.16660 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005036 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-7.549272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457830 -1.591987 -0.013578 2 6 0 -3.038607 -1.594228 -0.015314 3 6 0 -2.337431 -0.390428 -0.000855 4 6 0 -3.046641 0.819282 0.015055 5 6 0 -4.442393 0.821444 0.016350 6 6 0 -5.155350 -0.386095 0.002072 7 6 0 -5.099861 -2.937154 -0.028464 8 6 0 -2.400832 -2.941285 -0.033854 9 1 0 -1.249007 -0.386725 -0.001934 10 1 0 -2.500520 1.761870 0.026370 11 1 0 -4.985572 1.765714 0.028541 12 1 0 -6.243752 -0.379061 0.003260 13 1 0 -5.764265 -3.081104 0.849066 14 1 0 -1.731552 -3.088386 0.839208 15 16 0 -3.752322 -4.098974 -0.050728 16 8 0 -3.755024 -4.813319 -1.308454 17 8 0 -3.751849 -4.855498 1.182108 18 1 0 -5.774688 -3.058485 -0.901162 19 1 0 -1.731818 -3.063871 -0.911021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419226 0.000000 3 C 2.437211 1.393195 0.000000 4 C 2.794010 2.413715 1.402366 0.000000 5 C 2.413666 2.794117 2.428949 1.395754 0.000000 6 C 1.393181 2.437312 2.817924 2.428942 1.402378 7 C 1.490604 2.460161 3.757339 4.281170 3.815931 8 C 2.460133 1.490525 2.551859 3.815931 4.281194 9 H 3.427730 2.158914 1.088431 2.164771 3.414340 10 H 3.883427 3.399216 2.158639 1.089425 2.157630 11 H 3.399182 3.883530 3.415035 2.157630 1.089421 12 H 2.158933 3.427817 3.906340 3.414335 2.164782 13 H 2.160648 3.222913 4.439065 4.826393 4.203647 14 H 3.224755 2.161275 2.889944 4.204588 4.828305 15 S 2.604632 2.604688 3.969600 4.969061 4.969025 16 O 3.542262 3.542318 4.825076 5.829210 5.829077 17 O 3.546629 3.546606 4.830820 5.836305 5.836395 18 H 2.161605 3.227214 4.443401 4.828952 4.203652 19 H 3.225367 2.160981 2.888333 4.203006 4.827308 6 7 8 9 10 6 C 0.000000 7 C 2.551845 0.000000 8 C 3.757347 2.699037 0.000000 9 H 3.906346 4.618925 2.802410 0.000000 10 H 3.415035 5.370326 4.704597 2.486674 0.000000 11 H 2.158659 4.704602 5.370346 4.312290 2.485056 12 H 1.088425 2.802380 4.618918 4.994754 4.312297 13 H 2.889853 1.110051 3.480198 5.326485 5.897733 14 H 4.441348 3.481556 1.109870 2.870425 4.977650 15 S 3.969477 1.779377 1.779622 4.477696 5.993534 16 O 4.824801 2.639500 2.638741 5.251843 6.825588 17 O 4.830928 2.638686 2.639700 5.257005 6.833089 18 H 2.888093 1.109826 3.485521 5.331857 5.900535 19 H 4.441261 3.484061 1.109969 2.868215 4.975678 11 12 13 14 15 11 H 0.000000 12 H 2.486708 0.000000 13 H 4.977075 2.871643 0.000000 14 H 5.899841 5.329091 4.032732 0.000000 15 S 5.993476 4.477487 2.427674 2.428330 0.000000 16 O 6.825356 5.251381 3.419431 3.417936 1.446434 17 O 6.833245 5.257162 2.703555 2.705894 1.446448 18 H 4.975937 2.866586 1.750405 4.401901 2.428131 19 H 5.898694 5.329321 4.399868 1.750401 2.427753 16 17 18 19 16 O 0.000000 17 O 2.490921 0.000000 18 H 2.706357 3.414842 0.000000 19 H 2.704050 3.416378 4.042886 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 0.698654 -0.709545 -0.001339 2 6 0 0.698642 0.709680 -0.001792 3 6 0 1.903639 1.408946 -0.001012 4 6 0 3.112327 0.697818 0.000545 5 6 0 3.112290 -0.697935 0.001403 6 6 0 1.903538 -1.408977 0.000409 7 6 0 -0.647609 -1.349444 -0.003697 8 6 0 -0.647529 1.349593 -0.002471 9 1 0 1.909055 2.497364 -0.001539 10 1 0 4.055846 1.242444 0.001167 11 1 0 4.055775 -1.242612 0.002830 12 1 0 1.908860 -2.497389 0.000972 13 1 0 -0.780717 -2.014975 -0.882085 14 1 0 -0.781730 2.017755 -0.878462 15 16 0 -1.807484 -0.000054 0.000777 16 8 0 -2.538800 0.000304 1.248715 17 8 0 -2.547240 -0.000297 -1.242193 18 1 0 -0.781819 -2.022733 0.868303 19 1 0 -0.780920 2.020151 0.871936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275069 0.6758411 0.5999919 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9540005035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000114 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101644710228 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9971 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 0.000001116 -0.000041506 0.000014149 2 6 -0.000024868 0.000016836 -0.000004685 3 6 0.000010570 0.000005228 -0.000004650 4 6 0.000020547 -0.000004017 -0.000000457 5 6 -0.000024059 -0.000011419 -0.000000829 6 6 0.000007319 0.000023649 0.000002283 7 6 -0.000016506 0.000044903 0.000053449 8 6 -0.000040923 -0.000039218 -0.000025972 9 1 -0.000000212 -0.000000719 -0.000001534 10 1 -0.000003759 -0.000000292 0.000000092 11 1 0.000002744 -0.000000410 0.000000987 12 1 0.000000039 -0.000002348 0.000000814 13 1 -0.000019989 -0.000015870 -0.000032630 14 1 -0.000009979 0.000004958 0.000010748 15 16 0.000074254 -0.000005507 -0.000010802 16 8 -0.000037793 -0.000016442 0.000010190 17 8 0.000031448 0.000007705 0.000006943 18 1 0.000010614 0.000025359 -0.000029318 19 1 0.000019438 0.000009111 0.000011223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074254 RMS 0.000021585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049430 RMS 0.000010905 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.86D-07 DEPred=-7.55D-08 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.01063 0.01799 0.01970 0.02086 Eigenvalues --- 0.02125 0.02134 0.02187 0.02206 0.02240 Eigenvalues --- 0.04084 0.05889 0.06348 0.07122 0.07708 Eigenvalues --- 0.08083 0.08530 0.09244 0.09871 0.10937 Eigenvalues --- 0.11986 0.14297 0.15840 0.16000 0.16004 Eigenvalues --- 0.16028 0.22000 0.22334 0.22713 0.24190 Eigenvalues --- 0.24983 0.30653 0.32991 0.33656 0.33804 Eigenvalues --- 0.33841 0.34121 0.36290 0.36870 0.37055 Eigenvalues --- 0.37671 0.39595 0.39711 0.41917 0.42946 Eigenvalues --- 0.45832 0.47513 0.48296 0.51229 0.53358 Eigenvalues --- 0.67950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.46861603D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.41926 -3.99615 1.22189 0.76886 -0.41385 Iteration 1 RMS(Cart)= 0.00176511 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68195 -0.00001 -0.00008 0.00001 -0.00007 2.68188 R2 2.63273 0.00001 0.00013 -0.00007 0.00006 2.63279 R3 2.81683 -0.00003 -0.00017 0.00002 -0.00015 2.81668 R4 2.63276 0.00001 0.00004 0.00002 0.00006 2.63282 R5 2.81668 0.00001 0.00005 0.00001 0.00006 2.81674 R6 2.65009 -0.00001 -0.00009 0.00002 -0.00007 2.65002 R7 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R8 2.63759 0.00001 0.00006 0.00004 0.00009 2.63769 R9 2.05871 0.00000 -0.00004 0.00003 -0.00001 2.05871 R10 2.65011 -0.00001 -0.00007 -0.00003 -0.00009 2.65002 R11 2.05871 0.00000 -0.00002 0.00001 -0.00001 2.05870 R12 2.05683 0.00000 0.00002 -0.00002 0.00000 2.05683 R13 2.09769 -0.00001 0.00008 -0.00007 0.00001 2.09770 R14 3.36254 0.00005 -0.00008 0.00009 0.00000 3.36254 R15 2.09727 0.00001 0.00012 0.00001 0.00014 2.09740 R16 2.09735 0.00000 -0.00012 0.00008 -0.00004 2.09731 R17 3.36300 -0.00003 -0.00005 -0.00001 -0.00006 3.36294 R18 2.09754 0.00000 0.00006 -0.00005 0.00001 2.09755 R19 2.73336 0.00000 -0.00001 0.00002 0.00001 2.73338 R20 2.73339 0.00000 -0.00001 0.00000 -0.00001 2.73338 A1 2.09676 -0.00001 -0.00010 0.00004 -0.00006 2.09670 A2 2.01449 0.00000 -0.00006 0.00004 -0.00002 2.01447 A3 2.17193 0.00000 0.00016 -0.00008 0.00008 2.17201 A4 2.09660 0.00001 0.00009 -0.00002 0.00007 2.09667 A5 2.01454 0.00000 0.00000 0.00001 0.00001 2.01455 A6 2.17204 -0.00001 -0.00009 0.00001 -0.00007 2.17197 A7 2.08397 -0.00001 -0.00002 -0.00002 -0.00003 2.08394 A8 2.10158 0.00000 -0.00004 0.00001 -0.00004 2.10155 A9 2.09763 0.00000 0.00006 0.00001 0.00007 2.09770 A10 2.10258 0.00000 -0.00001 -0.00001 -0.00002 2.10256 A11 2.08628 0.00000 0.00009 -0.00001 0.00008 2.08636 A12 2.09433 0.00000 -0.00008 0.00002 -0.00006 2.09427 A13 2.10255 0.00000 0.00001 0.00000 0.00001 2.10257 A14 2.09433 0.00000 -0.00008 0.00002 -0.00006 2.09427 A15 2.08630 0.00000 0.00007 -0.00002 0.00005 2.08635 A16 2.08391 0.00000 0.00003 0.00000 0.00003 2.08393 A17 2.10164 0.00000 -0.00006 -0.00002 -0.00008 2.10157 A18 2.09764 0.00000 0.00003 0.00002 0.00005 2.09769 A19 1.94651 0.00000 0.00040 0.00009 0.00049 1.94700 A20 1.83710 0.00000 0.00014 -0.00006 0.00008 1.83718 A21 1.94809 -0.00001 -0.00013 -0.00005 -0.00018 1.94791 A22 1.95897 0.00001 0.00016 0.00003 0.00019 1.95916 A23 1.81678 0.00000 -0.00060 0.00011 -0.00049 1.81629 A24 1.95979 0.00000 0.00005 -0.00012 -0.00007 1.95972 A25 1.94768 0.00000 -0.00010 -0.00002 -0.00012 1.94756 A26 1.83701 0.00001 0.00002 -0.00002 0.00000 1.83701 A27 1.94716 -0.00001 -0.00018 0.00009 -0.00008 1.94708 A28 1.95972 -0.00001 -0.00013 0.00000 -0.00013 1.95959 A29 1.81682 0.00000 0.00028 -0.00009 0.00019 1.81701 A30 1.95886 0.00001 0.00010 0.00004 0.00013 1.95899 A31 1.72162 -0.00001 -0.00008 0.00004 -0.00005 1.72157 A32 1.90914 -0.00001 -0.00015 -0.00003 -0.00018 1.90897 A33 1.90825 0.00002 0.00023 -0.00003 0.00020 1.90845 A34 1.90809 0.00003 0.00026 0.00003 0.00029 1.90838 A35 1.90912 -0.00001 -0.00007 -0.00007 -0.00013 1.90899 A36 2.07467 -0.00001 -0.00017 0.00006 -0.00012 2.07455 D1 0.00043 0.00000 -0.00004 -0.00010 -0.00014 0.00029 D2 -3.14068 0.00000 -0.00025 -0.00012 -0.00037 -3.14105 D3 -3.14052 0.00000 -0.00023 -0.00015 -0.00037 -3.14090 D4 0.00155 0.00000 -0.00044 -0.00017 -0.00061 0.00095 D5 -0.00025 0.00000 0.00003 0.00005 0.00009 -0.00017 D6 3.14137 0.00000 0.00000 0.00010 0.00010 3.14147 D7 3.14064 0.00000 0.00023 0.00011 0.00034 3.14098 D8 -0.00092 0.00000 0.00020 0.00015 0.00035 -0.00057 D9 2.12447 0.00001 0.00268 0.00036 0.00304 2.12751 D10 -0.00414 0.00000 0.00218 0.00030 0.00248 -0.00166 D11 -2.13467 0.00000 0.00211 0.00052 0.00263 -2.13204 D12 -1.01645 0.00001 0.00249 0.00031 0.00280 -1.01365 D13 3.13812 0.00000 0.00198 0.00026 0.00224 3.14036 D14 1.00759 0.00000 0.00191 0.00047 0.00239 1.00998 D15 -0.00026 0.00000 0.00000 0.00007 0.00007 -0.00019 D16 3.14140 0.00000 0.00001 0.00002 0.00003 3.14143 D17 3.14080 0.00000 0.00023 0.00009 0.00032 3.14112 D18 -0.00072 0.00000 0.00024 0.00004 0.00028 -0.00044 D19 -2.12827 0.00000 -0.00133 -0.00004 -0.00137 -2.12964 D20 0.00188 0.00000 -0.00154 -0.00006 -0.00160 0.00028 D21 2.13068 0.00001 -0.00151 0.00002 -0.00148 2.12919 D22 1.01383 0.00000 -0.00155 -0.00006 -0.00161 1.01222 D23 -3.13921 0.00000 -0.00176 -0.00008 -0.00184 -3.14105 D24 -1.01041 0.00001 -0.00173 0.00000 -0.00173 -1.01214 D25 -0.00008 0.00000 0.00006 0.00000 0.00006 -0.00002 D26 -3.14158 0.00000 0.00008 -0.00008 0.00000 -3.14158 D27 3.14145 0.00000 0.00004 0.00005 0.00010 3.14154 D28 -0.00006 0.00000 0.00007 -0.00002 0.00004 -0.00001 D29 0.00026 0.00000 -0.00007 -0.00005 -0.00012 0.00014 D30 -3.14136 0.00000 -0.00007 -0.00007 -0.00014 -3.14150 D31 -3.14142 0.00000 -0.00010 0.00003 -0.00006 -3.14149 D32 0.00014 0.00000 -0.00009 0.00001 -0.00008 0.00006 D33 -0.00009 0.00000 0.00003 0.00002 0.00004 -0.00005 D34 3.14147 0.00000 0.00006 -0.00003 0.00003 3.14151 D35 3.14153 0.00000 0.00002 0.00004 0.00006 3.14159 D36 -0.00009 0.00000 0.00005 0.00000 0.00005 -0.00004 D37 0.00455 0.00000 -0.00268 -0.00030 -0.00297 0.00158 D38 -1.98687 -0.00002 -0.00288 -0.00033 -0.00322 -1.99008 D39 1.99683 -0.00002 -0.00272 -0.00036 -0.00308 1.99375 D40 -2.11597 -0.00001 -0.00335 -0.00039 -0.00373 -2.11970 D41 2.17579 -0.00003 -0.00355 -0.00043 -0.00398 2.17182 D42 -0.12370 -0.00002 -0.00338 -0.00045 -0.00384 -0.12753 D43 2.12749 -0.00001 -0.00272 -0.00047 -0.00319 2.12430 D44 0.13607 -0.00003 -0.00293 -0.00051 -0.00344 0.13263 D45 -2.16342 -0.00003 -0.00276 -0.00054 -0.00330 -2.16672 D46 -0.00379 0.00000 0.00246 0.00021 0.00268 -0.00111 D47 1.98846 -0.00001 0.00234 0.00021 0.00255 1.99101 D48 -1.99538 -0.00001 0.00227 0.00025 0.00252 -1.99286 D49 2.11854 0.00000 0.00228 0.00018 0.00246 2.12100 D50 -2.17240 -0.00001 0.00216 0.00018 0.00234 -2.17006 D51 0.12695 -0.00001 0.00208 0.00022 0.00230 0.12926 D52 -2.12499 0.00000 0.00261 0.00009 0.00270 -2.12229 D53 -0.13275 -0.00001 0.00249 0.00009 0.00258 -0.13016 D54 2.16660 -0.00001 0.00242 0.00013 0.00255 2.16915 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006372 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-5.244153D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457836 -1.591993 -0.013936 2 6 0 -3.038649 -1.594195 -0.015940 3 6 0 -2.337404 -0.390404 -0.001005 4 6 0 -3.046581 0.819273 0.015734 5 6 0 -4.442382 0.821423 0.017448 6 6 0 -5.155328 -0.386061 0.002625 7 6 0 -5.099771 -2.937103 -0.029885 8 6 0 -2.400820 -2.941255 -0.034969 9 1 0 -1.248975 -0.386785 -0.002317 10 1 0 -2.500524 1.761887 0.027418 11 1 0 -4.985505 1.765711 0.030411 12 1 0 -6.243731 -0.379074 0.004113 13 1 0 -5.766542 -3.081191 0.845833 14 1 0 -1.730328 -3.087928 0.837207 15 16 0 -3.752252 -4.099001 -0.049165 16 8 0 -3.755231 -4.816516 -1.305093 17 8 0 -3.751612 -4.852556 1.185480 18 1 0 -5.772684 -3.058486 -0.904144 19 1 0 -1.733158 -3.064037 -0.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419190 0.000000 3 C 2.437255 1.393226 0.000000 4 C 2.794051 2.413689 1.402331 0.000000 5 C 2.413669 2.794063 2.428950 1.395804 0.000000 6 C 1.393213 2.437265 2.817929 2.428953 1.402329 7 C 1.490523 2.460045 3.757284 4.281125 3.815877 8 C 2.460136 1.490557 2.551865 3.815908 4.281176 9 H 3.427746 2.158925 1.088436 2.164784 3.414382 10 H 3.883463 3.399227 2.158651 1.089420 2.157634 11 H 3.399202 3.883473 3.415005 2.157635 1.089418 12 H 2.158917 3.427751 3.906347 3.414373 2.164770 13 H 2.160932 3.224160 4.440321 4.827097 4.203572 14 H 3.225146 2.161204 2.889252 4.203993 4.828071 15 S 2.604645 2.604685 3.969610 4.969064 4.969032 16 O 3.543768 3.543834 4.827147 5.831714 5.831607 17 O 3.545226 3.545229 4.828927 5.833954 5.833995 18 H 2.161457 3.226144 4.442462 4.828543 4.203894 19 H 3.224804 2.160954 2.888846 4.203331 4.827286 6 7 8 9 10 6 C 0.000000 7 C 2.551854 0.000000 8 C 3.757359 2.698960 0.000000 9 H 3.906356 4.618822 2.802344 0.000000 10 H 3.415007 5.370277 4.704613 2.486775 0.000000 11 H 2.158641 4.704588 5.370326 4.312304 2.484986 12 H 1.088427 2.802376 4.618904 4.994766 4.312291 13 H 2.889344 1.110057 3.481878 5.328000 5.898481 14 H 4.441535 3.482491 1.109848 2.869264 4.976914 15 S 3.969537 1.779378 1.779591 4.477626 5.993554 16 O 4.826939 2.639344 2.638986 5.253671 6.828270 17 O 4.828990 2.638865 2.639547 5.255204 6.830607 18 H 2.888809 1.109898 3.484060 5.330593 5.900071 19 H 4.440883 3.482865 1.109974 2.869098 4.976249 11 12 13 14 15 11 H 0.000000 12 H 2.486750 0.000000 13 H 4.976684 2.870129 0.000000 14 H 5.899569 5.329423 4.036228 0.000000 15 S 5.993504 4.477518 2.427822 2.428188 0.000000 16 O 6.828094 5.253337 3.418070 3.417264 1.446441 17 O 6.830676 5.255315 2.704262 2.705697 1.446443 18 H 4.976537 2.868111 1.750134 4.401569 2.428128 19 H 5.898689 5.328758 4.400282 1.750519 2.427829 16 17 18 19 16 O 0.000000 17 O 2.490837 0.000000 18 H 2.705836 3.416131 0.000000 19 H 2.704364 3.417191 4.039540 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 0.698650 -0.709574 -0.000330 2 6 0 0.698674 0.709616 -0.000595 3 6 0 1.903668 1.408950 -0.000529 4 6 0 3.112334 0.697854 0.000039 5 6 0 3.112291 -0.697949 0.000557 6 6 0 1.903587 -1.408979 0.000346 7 6 0 -0.647570 -1.349376 -0.001367 8 6 0 -0.647507 1.349584 -0.000598 9 1 0 1.908997 2.497373 -0.000886 10 1 0 4.055886 1.242415 0.000106 11 1 0 4.055805 -1.242571 0.001086 12 1 0 1.908866 -2.497393 0.000670 13 1 0 -0.780989 -2.017319 -0.877881 14 1 0 -0.781434 2.018909 -0.875716 15 16 0 -1.807482 -0.000009 0.000238 16 8 0 -2.541738 0.000144 1.246456 17 8 0 -2.544451 -0.000164 -1.244379 18 1 0 -0.781706 -2.020699 0.872250 19 1 0 -0.780965 2.018840 0.874803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275756 0.6758308 0.5999821 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9537241700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000144 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101645056766 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9971 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 0.000015522 -0.000003009 0.000004978 2 6 0.000003384 0.000010530 0.000000606 3 6 0.000005788 -0.000010166 -0.000004620 4 6 -0.000008465 0.000002749 0.000000621 5 6 0.000009464 0.000005391 -0.000000162 6 6 -0.000008538 -0.000002274 0.000002097 7 6 -0.000090310 -0.000008857 0.000048531 8 6 -0.000051682 -0.000016486 -0.000039455 9 1 -0.000003391 0.000002185 -0.000001548 10 1 0.000000206 -0.000001257 0.000000144 11 1 -0.000000152 0.000000439 -0.000000551 12 1 -0.000000584 0.000001636 0.000000283 13 1 0.000015122 0.000003760 -0.000020129 14 1 0.000009917 0.000000405 0.000013552 15 16 0.000056246 -0.000017703 -0.000008563 16 8 -0.000019108 0.000000003 -0.000001189 17 8 0.000020202 0.000008578 0.000009193 18 1 0.000028116 0.000022904 -0.000025622 19 1 0.000018264 0.000001170 0.000021834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090310 RMS 0.000020582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042318 RMS 0.000007991 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.47D-07 DEPred=-5.24D-08 R= 6.61D+00 Trust test= 6.61D+00 RLast= 1.49D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00757 0.01768 0.01961 0.02085 Eigenvalues --- 0.02125 0.02133 0.02187 0.02208 0.02240 Eigenvalues --- 0.03627 0.05987 0.06380 0.07210 0.07493 Eigenvalues --- 0.07947 0.08485 0.09156 0.10026 0.10939 Eigenvalues --- 0.11642 0.13797 0.15733 0.16001 0.16004 Eigenvalues --- 0.16024 0.22000 0.22349 0.22759 0.24196 Eigenvalues --- 0.24508 0.29492 0.31927 0.33656 0.33802 Eigenvalues --- 0.33838 0.34032 0.36286 0.36738 0.36986 Eigenvalues --- 0.37570 0.38287 0.39716 0.41909 0.42951 Eigenvalues --- 0.45979 0.47583 0.48514 0.50702 0.53484 Eigenvalues --- 0.68250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.88055562D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03357 -1.84783 0.58105 0.56613 -0.33293 Iteration 1 RMS(Cart)= 0.00085370 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00006 0.00001 -0.00005 2.68183 R2 2.63279 0.00001 0.00005 0.00002 0.00006 2.63285 R3 2.81668 0.00001 -0.00007 0.00006 -0.00001 2.81667 R4 2.63282 0.00000 0.00004 -0.00002 0.00001 2.63283 R5 2.81674 0.00000 0.00004 -0.00001 0.00003 2.81678 R6 2.65002 0.00000 -0.00003 0.00000 -0.00003 2.64999 R7 2.05685 0.00000 -0.00002 0.00000 -0.00002 2.05683 R8 2.63769 -0.00001 0.00007 -0.00004 0.00002 2.63771 R9 2.05871 0.00000 -0.00001 0.00000 -0.00001 2.05870 R10 2.65002 0.00001 -0.00007 0.00004 -0.00002 2.65000 R11 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R12 2.05683 0.00000 -0.00001 0.00001 0.00000 2.05683 R13 2.09770 -0.00003 -0.00011 -0.00003 -0.00013 2.09757 R14 3.36254 0.00004 0.00013 0.00002 0.00015 3.36269 R15 2.09740 0.00000 0.00003 0.00004 0.00006 2.09747 R16 2.09731 0.00002 0.00006 0.00003 0.00009 2.09740 R17 3.36294 -0.00002 -0.00017 0.00002 -0.00015 3.36279 R18 2.09755 -0.00001 -0.00001 -0.00003 -0.00004 2.09751 R19 2.73338 0.00000 0.00001 -0.00001 0.00000 2.73337 R20 2.73338 0.00000 -0.00002 0.00001 0.00000 2.73338 A1 2.09670 0.00000 -0.00007 0.00003 -0.00004 2.09666 A2 2.01447 0.00000 0.00006 -0.00001 0.00004 2.01451 A3 2.17201 0.00000 0.00001 -0.00001 0.00000 2.17201 A4 2.09667 0.00000 0.00010 -0.00004 0.00006 2.09673 A5 2.01455 0.00000 -0.00005 0.00002 -0.00003 2.01452 A6 2.17197 0.00000 -0.00005 0.00002 -0.00003 2.17194 A7 2.08394 0.00000 -0.00007 0.00004 -0.00003 2.08391 A8 2.10155 0.00000 0.00003 -0.00002 0.00001 2.10156 A9 2.09770 0.00000 0.00004 -0.00002 0.00002 2.09771 A10 2.10256 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08636 0.00000 0.00004 -0.00002 0.00003 2.08638 A12 2.09427 0.00000 -0.00004 0.00001 -0.00003 2.09424 A13 2.10257 0.00000 0.00002 -0.00002 0.00001 2.10258 A14 2.09427 0.00000 -0.00004 0.00000 -0.00004 2.09424 A15 2.08635 0.00000 0.00001 0.00001 0.00003 2.08637 A16 2.08393 0.00000 0.00001 -0.00001 0.00000 2.08393 A17 2.10157 0.00000 -0.00003 0.00001 -0.00001 2.10155 A18 2.09769 0.00000 0.00002 0.00000 0.00001 2.09770 A19 1.94700 0.00000 0.00028 0.00003 0.00031 1.94731 A20 1.83718 -0.00001 -0.00004 -0.00001 -0.00005 1.83712 A21 1.94791 -0.00001 -0.00028 -0.00006 -0.00034 1.94757 A22 1.95916 0.00001 0.00025 -0.00003 0.00022 1.95938 A23 1.81629 0.00001 -0.00015 0.00018 0.00003 1.81632 A24 1.95972 0.00000 -0.00005 -0.00011 -0.00016 1.95955 A25 1.94756 0.00000 -0.00019 0.00000 -0.00019 1.94737 A26 1.83701 0.00001 0.00005 -0.00001 0.00005 1.83705 A27 1.94708 0.00000 0.00002 0.00007 0.00010 1.94717 A28 1.95959 0.00000 -0.00013 0.00000 -0.00014 1.95945 A29 1.81701 -0.00001 -0.00007 -0.00006 -0.00014 1.81687 A30 1.95899 0.00001 0.00032 0.00000 0.00032 1.95931 A31 1.72157 0.00000 -0.00002 0.00001 0.00000 1.72157 A32 1.90897 -0.00001 -0.00028 0.00002 -0.00026 1.90871 A33 1.90845 0.00001 0.00021 -0.00001 0.00020 1.90865 A34 1.90838 0.00001 0.00023 0.00002 0.00026 1.90864 A35 1.90899 -0.00001 -0.00024 -0.00002 -0.00025 1.90874 A36 2.07455 0.00000 0.00007 -0.00002 0.00005 2.07460 D1 0.00029 0.00000 -0.00007 -0.00008 -0.00015 0.00014 D2 -3.14105 0.00000 -0.00021 -0.00011 -0.00032 -3.14138 D3 -3.14090 0.00000 -0.00031 -0.00012 -0.00043 -3.14133 D4 0.00095 0.00000 -0.00045 -0.00015 -0.00061 0.00034 D5 -0.00017 0.00000 0.00000 0.00008 0.00008 -0.00009 D6 3.14147 0.00000 -0.00001 0.00004 0.00003 3.14150 D7 3.14098 0.00000 0.00027 0.00013 0.00039 3.14137 D8 -0.00057 0.00000 0.00026 0.00009 0.00034 -0.00023 D9 2.12751 0.00000 0.00164 0.00013 0.00177 2.12929 D10 -0.00166 0.00000 0.00120 0.00016 0.00136 -0.00031 D11 -2.13204 0.00001 0.00145 0.00034 0.00179 -2.13026 D12 -1.01365 0.00000 0.00139 0.00009 0.00147 -1.01218 D13 3.14036 0.00000 0.00095 0.00011 0.00106 3.14142 D14 1.00998 0.00001 0.00120 0.00029 0.00149 1.01147 D15 -0.00019 0.00000 0.00007 0.00003 0.00010 -0.00010 D16 3.14143 0.00000 0.00002 0.00007 0.00009 3.14152 D17 3.14112 0.00000 0.00023 0.00007 0.00029 3.14142 D18 -0.00044 0.00000 0.00018 0.00011 0.00029 -0.00015 D19 -2.12964 0.00000 -0.00030 0.00008 -0.00022 -2.12986 D20 0.00028 0.00000 -0.00054 0.00007 -0.00047 -0.00019 D21 2.12919 0.00001 -0.00010 0.00011 0.00000 2.12920 D22 1.01222 0.00000 -0.00045 0.00004 -0.00041 1.01181 D23 -3.14105 0.00000 -0.00069 0.00003 -0.00066 3.14148 D24 -1.01214 0.00001 -0.00025 0.00007 -0.00018 -1.01232 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 -3.14158 0.00000 -0.00007 0.00007 0.00000 -3.14158 D27 3.14154 0.00000 0.00004 -0.00002 0.00002 3.14156 D28 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 D29 0.00014 0.00000 -0.00006 -0.00001 -0.00007 0.00007 D30 -3.14150 0.00000 -0.00005 0.00001 -0.00004 -3.14154 D31 -3.14149 0.00000 0.00001 -0.00007 -0.00006 -3.14155 D32 0.00006 0.00000 0.00002 -0.00004 -0.00002 0.00004 D33 -0.00005 0.00000 0.00006 -0.00003 0.00003 -0.00002 D34 3.14151 0.00000 0.00007 0.00001 0.00008 3.14158 D35 3.14159 0.00000 0.00005 -0.00006 -0.00001 3.14158 D36 -0.00004 0.00000 0.00006 -0.00002 0.00004 0.00000 D37 0.00158 0.00000 -0.00132 -0.00010 -0.00142 0.00016 D38 -1.99008 -0.00001 -0.00148 -0.00014 -0.00162 -1.99170 D39 1.99375 -0.00001 -0.00152 -0.00012 -0.00163 1.99212 D40 -2.11970 0.00000 -0.00178 -0.00011 -0.00189 -2.12159 D41 2.17182 0.00000 -0.00194 -0.00015 -0.00209 2.16973 D42 -0.12753 -0.00001 -0.00198 -0.00013 -0.00211 -0.12964 D43 2.12430 -0.00001 -0.00172 -0.00024 -0.00196 2.12234 D44 0.13263 -0.00002 -0.00188 -0.00028 -0.00216 0.13047 D45 -2.16672 -0.00003 -0.00192 -0.00026 -0.00218 -2.16890 D46 -0.00111 0.00000 0.00109 0.00003 0.00112 0.00000 D47 1.99101 -0.00001 0.00085 0.00006 0.00091 1.99192 D48 -1.99286 0.00000 0.00094 0.00004 0.00098 -1.99188 D49 2.12100 0.00000 0.00082 0.00002 0.00084 2.12183 D50 -2.17006 -0.00001 0.00058 0.00005 0.00063 -2.16943 D51 0.12926 0.00000 0.00067 0.00003 0.00070 0.12995 D52 -2.12229 0.00000 0.00085 -0.00006 0.00079 -2.12150 D53 -0.13016 -0.00001 0.00061 -0.00002 0.00058 -0.12958 D54 2.16915 -0.00001 0.00070 -0.00005 0.00065 2.16980 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003289 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-3.222109D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457859 -1.592023 -0.013955 2 6 0 -3.038700 -1.594192 -0.016264 3 6 0 -2.337404 -0.390423 -0.001288 4 6 0 -3.046562 0.819242 0.015915 5 6 0 -4.442375 0.821403 0.018060 6 6 0 -5.155340 -0.386053 0.003123 7 6 0 -5.099823 -2.937106 -0.030559 8 6 0 -2.400874 -2.941271 -0.035405 9 1 0 -1.248985 -0.386828 -0.002921 10 1 0 -2.500524 1.761860 0.027634 11 1 0 -4.985453 1.765713 0.031419 12 1 0 -6.243746 -0.379062 0.004875 13 1 0 -5.767846 -3.081325 0.844092 14 1 0 -1.730036 -3.087657 0.836613 15 16 0 -3.752201 -4.099031 -0.048481 16 8 0 -3.755510 -4.817883 -1.303641 17 8 0 -3.751234 -4.851213 1.186999 18 1 0 -5.771455 -3.058274 -0.905874 19 1 0 -1.733388 -3.064167 -0.913675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419163 0.000000 3 C 2.437280 1.393233 0.000000 4 C 2.794074 2.413661 1.402316 0.000000 5 C 2.413688 2.794026 2.428951 1.395816 0.000000 6 C 1.393246 2.437241 2.817943 2.428960 1.402317 7 C 1.490517 2.460052 3.757315 4.281143 3.815887 8 C 2.460105 1.490574 2.551865 3.815888 4.281156 9 H 3.427752 2.158931 1.088425 2.164773 3.414381 10 H 3.883480 3.399212 2.158649 1.089415 2.157623 11 H 3.399235 3.883436 3.414990 2.157624 1.089418 12 H 2.158939 3.427726 3.906364 3.414387 2.164770 13 H 2.161095 3.224906 4.441121 4.827596 4.203628 14 H 3.225122 2.161120 2.888953 4.203647 4.827791 15 S 2.604656 2.604677 3.969591 4.969052 4.969048 16 O 3.544398 3.544481 4.827997 5.832753 5.832686 17 O 3.544563 3.544535 4.828000 5.832843 5.832895 18 H 2.161237 3.225352 4.441667 4.828029 4.203808 19 H 3.224817 2.161021 2.888978 4.203502 4.827463 6 7 8 9 10 6 C 0.000000 7 C 2.551879 0.000000 8 C 3.757353 2.698957 0.000000 9 H 3.906359 4.618835 2.802335 0.000000 10 H 3.414994 5.370291 4.704608 2.486793 0.000000 11 H 2.158648 4.704617 5.370308 4.312284 2.484935 12 H 1.088430 2.802392 4.618896 4.994772 4.312282 13 H 2.889097 1.109985 3.482762 5.328963 5.899020 14 H 4.441405 3.482832 1.109896 2.868921 4.976537 15 S 3.969592 1.779459 1.779512 4.477568 5.993541 16 O 4.827864 2.639174 2.639154 5.254406 6.829371 17 O 4.828118 2.639118 2.639246 5.254321 6.829431 18 H 2.889054 1.109931 3.483133 5.329604 5.899501 19 H 4.441010 3.482660 1.109954 2.869192 4.976454 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.976580 2.869319 0.000000 14 H 5.899261 5.329339 4.037821 0.000000 15 S 5.993539 4.477590 2.428010 2.428049 0.000000 16 O 6.829266 5.254204 3.417292 3.417150 1.446439 17 O 6.829521 5.254537 2.704960 2.705206 1.446440 18 H 4.976662 2.868919 1.750122 4.401158 2.428102 19 H 5.898887 5.328870 4.400783 1.750449 2.427985 16 17 18 19 16 O 0.000000 17 O 2.490866 0.000000 18 H 2.705268 3.417021 0.000000 19 H 2.704916 3.417318 4.038078 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 0.698637 -0.709596 -0.000002 2 6 0 0.698673 0.709567 -0.000024 3 6 0 1.903638 1.408966 -0.000114 4 6 0 3.112306 0.697901 -0.000065 5 6 0 3.112296 -0.697915 0.000082 6 6 0 1.903626 -1.408977 0.000103 7 6 0 -0.647558 -1.349440 -0.000261 8 6 0 -0.647534 1.349516 0.000152 9 1 0 1.908926 2.497379 -0.000199 10 1 0 4.055856 1.242454 -0.000124 11 1 0 4.055843 -1.242480 0.000173 12 1 0 1.908925 -2.497394 0.000210 13 1 0 -0.781178 -2.018674 -0.875669 14 1 0 -0.781247 2.019147 -0.874824 15 16 0 -1.807494 0.000013 0.000010 16 8 0 -2.542989 -0.000116 1.245494 17 8 0 -2.543166 0.000120 -1.245372 18 1 0 -0.781422 -2.019444 0.874452 19 1 0 -0.781055 2.018634 0.875624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275556 0.6758325 0.5999838 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9537732856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000063 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101645178796 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9971 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 -0.000003647 0.000026431 0.000000997 2 6 0.000015577 -0.000007911 0.000001266 3 6 -0.000001372 -0.000009780 -0.000003128 4 6 -0.000013403 0.000005831 -0.000000040 5 6 0.000011357 0.000004863 -0.000000312 6 6 -0.000002355 -0.000018922 -0.000000666 7 6 -0.000059876 -0.000016837 0.000022137 8 6 -0.000014848 0.000011104 -0.000019026 9 1 0.000000882 0.000001645 -0.000000236 10 1 0.000003278 0.000000603 0.000000272 11 1 -0.000002399 -0.000000754 0.000000289 12 1 0.000001445 0.000001428 0.000001456 13 1 0.000018589 0.000006056 -0.000000886 14 1 0.000008180 -0.000002064 0.000006092 15 16 0.000011871 -0.000007243 -0.000004274 16 8 -0.000001486 -0.000001569 -0.000003873 17 8 0.000002829 0.000001447 0.000003846 18 1 0.000020643 0.000009571 -0.000015613 19 1 0.000004735 -0.000003897 0.000011700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059876 RMS 0.000012307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013709 RMS 0.000004205 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.22D-07 DEPred=-3.22D-08 R= 3.79D+00 Trust test= 3.79D+00 RLast= 7.45D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00595 0.01759 0.01956 0.02085 Eigenvalues --- 0.02125 0.02132 0.02188 0.02208 0.02240 Eigenvalues --- 0.03270 0.06031 0.06210 0.06414 0.07612 Eigenvalues --- 0.07891 0.08634 0.09173 0.09698 0.10949 Eigenvalues --- 0.11520 0.13587 0.15749 0.16000 0.16005 Eigenvalues --- 0.16026 0.21701 0.22002 0.22649 0.23977 Eigenvalues --- 0.24396 0.27224 0.31675 0.33658 0.33806 Eigenvalues --- 0.33830 0.33963 0.36308 0.36517 0.36932 Eigenvalues --- 0.37255 0.38004 0.39746 0.41966 0.43009 Eigenvalues --- 0.45922 0.47448 0.48531 0.49725 0.53425 Eigenvalues --- 0.68528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.02448540D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68297 -0.93971 0.01317 0.54160 -0.29802 Iteration 1 RMS(Cart)= 0.00017502 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68183 0.00001 0.00000 0.00002 0.00002 2.68185 R2 2.63285 -0.00001 0.00000 -0.00003 -0.00003 2.63282 R3 2.81667 0.00001 0.00006 -0.00001 0.00005 2.81672 R4 2.63283 0.00000 -0.00001 0.00000 -0.00001 2.63282 R5 2.81678 0.00000 0.00000 -0.00001 -0.00002 2.81676 R6 2.64999 0.00001 0.00001 0.00001 0.00003 2.65002 R7 2.05683 0.00000 -0.00001 0.00001 0.00000 2.05682 R8 2.63771 -0.00001 -0.00002 0.00000 -0.00002 2.63769 R9 2.05870 0.00000 0.00000 0.00001 0.00001 2.05870 R10 2.65000 0.00000 0.00002 0.00000 0.00001 2.65001 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 -0.00001 2.05683 R13 2.09757 -0.00001 -0.00009 0.00000 -0.00009 2.09748 R14 3.36269 0.00001 0.00009 -0.00001 0.00008 3.36277 R15 2.09747 0.00000 -0.00001 0.00002 0.00001 2.09747 R16 2.09740 0.00001 0.00008 0.00000 0.00007 2.09747 R17 3.36279 0.00000 -0.00006 0.00002 -0.00004 3.36276 R18 2.09751 -0.00001 -0.00003 0.00000 -0.00004 2.09747 R19 2.73337 0.00000 0.00000 0.00000 0.00000 2.73338 R20 2.73338 0.00000 0.00000 0.00000 0.00000 2.73338 A1 2.09666 0.00001 0.00000 0.00002 0.00002 2.09668 A2 2.01451 0.00000 0.00004 -0.00002 0.00002 2.01454 A3 2.17201 0.00000 -0.00004 0.00000 -0.00004 2.17197 A4 2.09673 -0.00001 0.00001 -0.00002 -0.00002 2.09671 A5 2.01452 0.00000 -0.00002 0.00001 -0.00001 2.01452 A6 2.17194 0.00000 0.00001 0.00001 0.00002 2.17196 A7 2.08391 0.00000 -0.00001 0.00001 0.00000 2.08391 A8 2.10156 0.00000 0.00002 0.00000 0.00002 2.10158 A9 2.09771 0.00000 -0.00001 0.00000 -0.00002 2.09769 A10 2.10257 0.00000 0.00001 0.00000 0.00000 2.10257 A11 2.08638 0.00000 -0.00002 -0.00001 -0.00003 2.08636 A12 2.09424 0.00000 0.00001 0.00001 0.00002 2.09426 A13 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A14 2.09424 0.00000 0.00000 0.00002 0.00002 2.09426 A15 2.08637 0.00000 0.00000 -0.00002 -0.00002 2.08635 A16 2.08393 0.00000 -0.00001 0.00000 -0.00001 2.08392 A17 2.10155 0.00000 0.00002 0.00000 0.00002 2.10157 A18 2.09770 0.00000 -0.00001 0.00000 -0.00001 2.09769 A19 1.94731 0.00000 0.00003 0.00000 0.00003 1.94734 A20 1.83712 0.00000 -0.00007 0.00002 -0.00005 1.83707 A21 1.94757 -0.00001 -0.00015 -0.00004 -0.00019 1.94738 A22 1.95938 0.00000 0.00007 -0.00002 0.00005 1.95943 A23 1.81632 0.00001 0.00020 0.00008 0.00027 1.81659 A24 1.95955 0.00000 -0.00009 -0.00003 -0.00012 1.95943 A25 1.94737 0.00000 -0.00005 0.00000 -0.00005 1.94732 A26 1.83705 0.00000 0.00002 -0.00001 0.00002 1.83707 A27 1.94717 0.00000 0.00009 0.00003 0.00012 1.94729 A28 1.95945 0.00000 -0.00002 -0.00002 -0.00004 1.95941 A29 1.81687 0.00000 -0.00016 0.00001 -0.00015 1.81673 A30 1.95931 0.00000 0.00012 -0.00001 0.00011 1.95942 A31 1.72157 0.00000 0.00002 0.00000 0.00002 1.72158 A32 1.90871 0.00000 -0.00009 0.00003 -0.00006 1.90865 A33 1.90865 0.00000 0.00004 0.00000 0.00004 1.90868 A34 1.90864 0.00000 0.00003 0.00002 0.00005 1.90869 A35 1.90874 0.00000 -0.00010 0.00001 -0.00009 1.90865 A36 2.07460 0.00000 0.00008 -0.00004 0.00004 2.07464 D1 0.00014 0.00000 -0.00004 -0.00006 -0.00009 0.00005 D2 -3.14138 0.00000 -0.00006 -0.00009 -0.00015 -3.14153 D3 -3.14133 0.00000 -0.00012 -0.00007 -0.00019 -3.14152 D4 0.00034 0.00000 -0.00014 -0.00011 -0.00025 0.00009 D5 -0.00009 0.00000 0.00002 0.00002 0.00005 -0.00004 D6 3.14150 0.00000 -0.00001 0.00007 0.00006 3.14156 D7 3.14137 0.00000 0.00011 0.00004 0.00015 3.14153 D8 -0.00023 0.00000 0.00008 0.00009 0.00017 -0.00006 D9 2.12929 0.00000 0.00026 0.00003 0.00029 2.12957 D10 -0.00031 0.00000 0.00019 0.00005 0.00024 -0.00006 D11 -2.13026 0.00001 0.00043 0.00010 0.00053 -2.12972 D12 -1.01218 0.00000 0.00017 0.00001 0.00019 -1.01199 D13 3.14142 0.00000 0.00011 0.00003 0.00014 3.14156 D14 1.01147 0.00001 0.00034 0.00008 0.00043 1.01189 D15 -0.00010 0.00000 0.00003 0.00004 0.00007 -0.00002 D16 3.14152 0.00000 0.00004 0.00000 0.00004 3.14156 D17 3.14142 0.00000 0.00006 0.00007 0.00013 3.14155 D18 -0.00015 0.00000 0.00006 0.00004 0.00010 -0.00005 D19 -2.12986 0.00000 0.00005 0.00013 0.00019 -2.12968 D20 -0.00019 0.00000 0.00002 0.00010 0.00012 -0.00007 D21 2.12920 0.00000 0.00023 0.00010 0.00033 2.12953 D22 1.01181 0.00000 0.00003 0.00010 0.00013 1.01193 D23 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D24 -1.01232 0.00000 0.00020 0.00007 0.00027 -1.01205 D25 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D26 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D27 3.14156 0.00000 -0.00002 0.00005 0.00003 3.14159 D28 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 D29 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 D30 -3.14154 0.00000 0.00002 -0.00006 -0.00004 -3.14157 D31 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D32 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14158 0.00000 0.00003 -0.00002 0.00000 3.14159 D35 3.14158 0.00000 -0.00003 0.00004 0.00002 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00016 0.00000 -0.00016 0.00001 -0.00015 0.00002 D38 -1.99170 0.00000 -0.00017 -0.00002 -0.00019 -1.99189 D39 1.99212 0.00000 -0.00024 0.00002 -0.00022 1.99189 D40 -2.12159 0.00000 -0.00020 0.00001 -0.00018 -2.12177 D41 2.16973 0.00000 -0.00021 -0.00001 -0.00022 2.16951 D42 -0.12964 0.00000 -0.00028 0.00002 -0.00026 -0.12990 D43 2.12234 -0.00001 -0.00044 -0.00005 -0.00048 2.12186 D44 0.13047 -0.00001 -0.00045 -0.00007 -0.00052 0.12995 D45 -2.16890 -0.00001 -0.00052 -0.00004 -0.00056 -2.16945 D46 0.00000 0.00000 0.00009 -0.00006 0.00003 0.00003 D47 1.99192 0.00000 0.00001 -0.00003 -0.00002 1.99190 D48 -1.99188 0.00000 0.00007 -0.00006 0.00000 -1.99187 D49 2.12183 0.00000 0.00003 -0.00008 -0.00005 2.12178 D50 -2.16943 0.00000 -0.00005 -0.00005 -0.00010 -2.16953 D51 0.12995 0.00000 0.00001 -0.00008 -0.00007 0.12988 D52 -2.12150 -0.00001 -0.00010 -0.00009 -0.00019 -2.12169 D53 -0.12958 0.00000 -0.00018 -0.00006 -0.00024 -0.12982 D54 2.16980 0.00000 -0.00012 -0.00009 -0.00021 2.16959 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-7.754487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1296 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4232 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1337 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4236 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3993 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4106 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1901 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4681 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5409 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.991 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4688 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9909 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5404 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4006 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.41 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1894 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5727 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2593 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5874 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2641 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0674 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2741 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5762 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2555 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5647 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2683 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0992 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2602 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6384 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.361 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3574 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3569 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3626 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0082 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9876 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9848 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0194 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0049 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9946 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9874 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0131 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.999 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0175 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0547 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9936 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9899 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9527 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0055 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9959 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9899 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0087 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0321 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0109 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 121.994 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9723 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9935 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -58.0016 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0005 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0007 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9982 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0007 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0038 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9967 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9974 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0021 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9995 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0006 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0094 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.116 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1399 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5583 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3163 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4278 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.6009 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4755 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.2686 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1287 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1263 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5722 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2993 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4457 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5531 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4246 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.3205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457859 -1.592023 -0.013955 2 6 0 -3.038700 -1.594192 -0.016264 3 6 0 -2.337404 -0.390423 -0.001288 4 6 0 -3.046562 0.819242 0.015915 5 6 0 -4.442375 0.821403 0.018060 6 6 0 -5.155340 -0.386053 0.003123 7 6 0 -5.099823 -2.937106 -0.030559 8 6 0 -2.400874 -2.941271 -0.035405 9 1 0 -1.248985 -0.386828 -0.002921 10 1 0 -2.500524 1.761860 0.027634 11 1 0 -4.985453 1.765713 0.031419 12 1 0 -6.243746 -0.379062 0.004875 13 1 0 -5.767846 -3.081325 0.844092 14 1 0 -1.730036 -3.087657 0.836613 15 16 0 -3.752201 -4.099031 -0.048481 16 8 0 -3.755510 -4.817883 -1.303641 17 8 0 -3.751234 -4.851213 1.186999 18 1 0 -5.771455 -3.058274 -0.905874 19 1 0 -1.733388 -3.064167 -0.913675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419163 0.000000 3 C 2.437280 1.393233 0.000000 4 C 2.794074 2.413661 1.402316 0.000000 5 C 2.413688 2.794026 2.428951 1.395816 0.000000 6 C 1.393246 2.437241 2.817943 2.428960 1.402317 7 C 1.490517 2.460052 3.757315 4.281143 3.815887 8 C 2.460105 1.490574 2.551865 3.815888 4.281156 9 H 3.427752 2.158931 1.088425 2.164773 3.414381 10 H 3.883480 3.399212 2.158649 1.089415 2.157623 11 H 3.399235 3.883436 3.414990 2.157624 1.089418 12 H 2.158939 3.427726 3.906364 3.414387 2.164770 13 H 2.161095 3.224906 4.441121 4.827596 4.203628 14 H 3.225122 2.161120 2.888953 4.203647 4.827791 15 S 2.604656 2.604677 3.969591 4.969052 4.969048 16 O 3.544398 3.544481 4.827997 5.832753 5.832686 17 O 3.544563 3.544535 4.828000 5.832843 5.832895 18 H 2.161237 3.225352 4.441667 4.828029 4.203808 19 H 3.224817 2.161021 2.888978 4.203502 4.827463 6 7 8 9 10 6 C 0.000000 7 C 2.551879 0.000000 8 C 3.757353 2.698957 0.000000 9 H 3.906359 4.618835 2.802335 0.000000 10 H 3.414994 5.370291 4.704608 2.486793 0.000000 11 H 2.158648 4.704617 5.370308 4.312284 2.484935 12 H 1.088430 2.802392 4.618896 4.994772 4.312282 13 H 2.889097 1.109985 3.482762 5.328963 5.899020 14 H 4.441405 3.482832 1.109896 2.868921 4.976537 15 S 3.969592 1.779459 1.779512 4.477568 5.993541 16 O 4.827864 2.639174 2.639154 5.254406 6.829371 17 O 4.828118 2.639118 2.639246 5.254321 6.829431 18 H 2.889054 1.109931 3.483133 5.329604 5.899501 19 H 4.441010 3.482660 1.109954 2.869192 4.976454 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.976580 2.869319 0.000000 14 H 5.899261 5.329339 4.037821 0.000000 15 S 5.993539 4.477590 2.428010 2.428049 0.000000 16 O 6.829266 5.254204 3.417292 3.417150 1.446439 17 O 6.829521 5.254537 2.704960 2.705206 1.446440 18 H 4.976662 2.868919 1.750122 4.401158 2.428102 19 H 5.898887 5.328870 4.400783 1.750449 2.427985 16 17 18 19 16 O 0.000000 17 O 2.490866 0.000000 18 H 2.705268 3.417021 0.000000 19 H 2.704916 3.417318 4.038078 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 0.698637 -0.709596 -0.000002 2 6 0 0.698673 0.709567 -0.000024 3 6 0 1.903638 1.408966 -0.000114 4 6 0 3.112306 0.697901 -0.000065 5 6 0 3.112296 -0.697915 0.000082 6 6 0 1.903626 -1.408977 0.000103 7 6 0 -0.647558 -1.349440 -0.000261 8 6 0 -0.647534 1.349516 0.000152 9 1 0 1.908926 2.497379 -0.000199 10 1 0 4.055856 1.242454 -0.000124 11 1 0 4.055843 -1.242480 0.000173 12 1 0 1.908925 -2.497394 0.000210 13 1 0 -0.781178 -2.018674 -0.875669 14 1 0 -0.781247 2.019147 -0.874824 15 16 0 -1.807494 0.000013 0.000010 16 8 0 -2.542989 -0.000116 1.245494 17 8 0 -2.543166 0.000120 -1.245372 18 1 0 -0.781422 -2.019444 0.874452 19 1 0 -0.781055 2.018634 0.875624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275556 0.6758325 0.5999838 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13876 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169636 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137218 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169656 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.797170 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797104 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842477 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772886 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924199 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924199 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772866 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772870 Mulliken charges: 1 1 C 0.043059 2 C 0.043006 3 C -0.169636 4 C -0.137218 5 C -0.137206 6 C -0.169656 7 C -0.797170 8 C -0.797104 9 H 0.157526 10 H 0.151145 11 H 0.151144 12 H 0.157523 13 H 0.227145 14 H 0.227114 15 S 2.444460 16 O -0.924199 17 O -0.924199 18 H 0.227134 19 H 0.227130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043059 2 C 0.043006 3 C -0.012110 4 C 0.013928 5 C 0.013938 6 C -0.012133 7 C -0.342890 8 C -0.342861 15 S 2.444460 16 O -0.924199 17 O -0.924199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5824 Y= -0.0007 Z= -0.0005 Tot= 5.5824 N-N= 3.409537732856D+02 E-N=-6.097495637410D+02 KE=-3.445634393041D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.4578591769,-1.5920227596,-0.013955407|C,-3.038 6995113,-1.5941916236,-0.016263576|C,-2.3374036044,-0.3904230536,-0.00 12881439|C,-3.0465622054,0.8192417384,0.0159146549|C,-4.4423751422,0.8 21403112,0.018060296|C,-5.1553401866,-0.3860533256,0.0031231875|C,-5.0 998232056,-2.93710589,-0.0305587792|C,-2.4008741887,-2.9412706638,-0.0 354053592|H,-1.2489854771,-0.3868279567,-0.0029212111|H,-2.5005239079, 1.7618597963,0.0276340838|H,-4.9854525501,1.7657126897,0.0314192949|H, -6.2437458432,-0.3790621898,0.0048747193|H,-5.7678455891,-3.0813250558 ,0.8440922466|H,-1.7300360866,-3.0876574717,0.8366133769|S,-3.75220117 27,-4.0990308804,-0.0484811315|O,-3.7555097684,-4.8178832812,-1.303640 8868|O,-3.75123409,-4.851212577,1.186998852|H,-5.7714545373,-3.0582739 494,-0.9058738679|H,-1.7333880466,-3.0641673683,-0.9136747293||Version =EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=2.708e-009|RMSF=1.231e- 005|Dipole=0.0031705,2.1961049,0.029411|PG=C01 [X(C8H8O2S1)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:24:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4578591769,-1.5920227596,-0.013955407 C,0,-3.0386995113,-1.5941916236,-0.016263576 C,0,-2.3374036044,-0.3904230536,-0.0012881439 C,0,-3.0465622054,0.8192417384,0.0159146549 C,0,-4.4423751422,0.821403112,0.018060296 C,0,-5.1553401866,-0.3860533256,0.0031231875 C,0,-5.0998232056,-2.93710589,-0.0305587792 C,0,-2.4008741887,-2.9412706638,-0.0354053592 H,0,-1.2489854771,-0.3868279567,-0.0029212111 H,0,-2.5005239079,1.7618597963,0.0276340838 H,0,-4.9854525501,1.7657126897,0.0314192949 H,0,-6.2437458432,-0.3790621898,0.0048747193 H,0,-5.7678455891,-3.0813250558,0.8440922466 H,0,-1.7300360866,-3.0876574717,0.8366133769 S,0,-3.7522011727,-4.0990308804,-0.0484811315 O,0,-3.7555097684,-4.8178832812,-1.3036408868 O,0,-3.75123409,-4.851212577,1.186998852 H,0,-5.7714545373,-3.0582739494,-0.9058738679 H,0,-1.7333880466,-3.0641673683,-0.9136747293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1296 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4232 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4472 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1337 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4236 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4427 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3993 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4106 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1901 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4681 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5409 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.991 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4688 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9909 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5404 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4006 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.41 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1894 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5727 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2593 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5874 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2641 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0674 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2741 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5762 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2555 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5647 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2683 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0992 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2602 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6384 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.361 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3574 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3569 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3626 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8657 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0082 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9876 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9848 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0194 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0049 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9946 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9874 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0131 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 121.999 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0175 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0547 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9936 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9899 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9527 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0055 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9959 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9899 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0087 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0321 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0109 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 121.994 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9723 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9935 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -58.0016 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9993 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9982 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0007 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0038 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9967 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9974 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0021 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9995 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9994 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0094 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.116 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1399 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5583 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.3163 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4278 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.6009 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.4755 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.2686 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.0002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1287 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1263 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5722 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2993 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4457 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5531 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.4246 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.3205 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 -4.457859 -1.592023 -0.013955 2 6 0 -3.038700 -1.594192 -0.016264 3 6 0 -2.337404 -0.390423 -0.001288 4 6 0 -3.046562 0.819242 0.015915 5 6 0 -4.442375 0.821403 0.018060 6 6 0 -5.155340 -0.386053 0.003123 7 6 0 -5.099823 -2.937106 -0.030559 8 6 0 -2.400874 -2.941271 -0.035405 9 1 0 -1.248985 -0.386828 -0.002921 10 1 0 -2.500524 1.761860 0.027634 11 1 0 -4.985453 1.765713 0.031419 12 1 0 -6.243746 -0.379062 0.004875 13 1 0 -5.767846 -3.081325 0.844092 14 1 0 -1.730036 -3.087657 0.836613 15 16 0 -3.752201 -4.099031 -0.048481 16 8 0 -3.755510 -4.817883 -1.303641 17 8 0 -3.751234 -4.851213 1.186999 18 1 0 -5.771455 -3.058274 -0.905874 19 1 0 -1.733388 -3.064167 -0.913675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419163 0.000000 3 C 2.437280 1.393233 0.000000 4 C 2.794074 2.413661 1.402316 0.000000 5 C 2.413688 2.794026 2.428951 1.395816 0.000000 6 C 1.393246 2.437241 2.817943 2.428960 1.402317 7 C 1.490517 2.460052 3.757315 4.281143 3.815887 8 C 2.460105 1.490574 2.551865 3.815888 4.281156 9 H 3.427752 2.158931 1.088425 2.164773 3.414381 10 H 3.883480 3.399212 2.158649 1.089415 2.157623 11 H 3.399235 3.883436 3.414990 2.157624 1.089418 12 H 2.158939 3.427726 3.906364 3.414387 2.164770 13 H 2.161095 3.224906 4.441121 4.827596 4.203628 14 H 3.225122 2.161120 2.888953 4.203647 4.827791 15 S 2.604656 2.604677 3.969591 4.969052 4.969048 16 O 3.544398 3.544481 4.827997 5.832753 5.832686 17 O 3.544563 3.544535 4.828000 5.832843 5.832895 18 H 2.161237 3.225352 4.441667 4.828029 4.203808 19 H 3.224817 2.161021 2.888978 4.203502 4.827463 6 7 8 9 10 6 C 0.000000 7 C 2.551879 0.000000 8 C 3.757353 2.698957 0.000000 9 H 3.906359 4.618835 2.802335 0.000000 10 H 3.414994 5.370291 4.704608 2.486793 0.000000 11 H 2.158648 4.704617 5.370308 4.312284 2.484935 12 H 1.088430 2.802392 4.618896 4.994772 4.312282 13 H 2.889097 1.109985 3.482762 5.328963 5.899020 14 H 4.441405 3.482832 1.109896 2.868921 4.976537 15 S 3.969592 1.779459 1.779512 4.477568 5.993541 16 O 4.827864 2.639174 2.639154 5.254406 6.829371 17 O 4.828118 2.639118 2.639246 5.254321 6.829431 18 H 2.889054 1.109931 3.483133 5.329604 5.899501 19 H 4.441010 3.482660 1.109954 2.869192 4.976454 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.976580 2.869319 0.000000 14 H 5.899261 5.329339 4.037821 0.000000 15 S 5.993539 4.477590 2.428010 2.428049 0.000000 16 O 6.829266 5.254204 3.417292 3.417150 1.446439 17 O 6.829521 5.254537 2.704960 2.705206 1.446440 18 H 4.976662 2.868919 1.750122 4.401158 2.428102 19 H 5.898887 5.328870 4.400783 1.750449 2.427985 16 17 18 19 16 O 0.000000 17 O 2.490866 0.000000 18 H 2.705268 3.417021 0.000000 19 H 2.704916 3.417318 4.038078 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 0.698637 -0.709596 -0.000002 2 6 0 0.698673 0.709567 -0.000024 3 6 0 1.903638 1.408966 -0.000114 4 6 0 3.112306 0.697901 -0.000065 5 6 0 3.112296 -0.697915 0.000082 6 6 0 1.903626 -1.408977 0.000103 7 6 0 -0.647558 -1.349440 -0.000261 8 6 0 -0.647534 1.349516 0.000152 9 1 0 1.908926 2.497379 -0.000199 10 1 0 4.055856 1.242454 -0.000124 11 1 0 4.055843 -1.242480 0.000173 12 1 0 1.908925 -2.497394 0.000210 13 1 0 -0.781178 -2.018674 -0.875669 14 1 0 -0.781247 2.019147 -0.874824 15 16 0 -1.807494 0.000013 0.000010 16 8 0 -2.542989 -0.000116 1.245494 17 8 0 -2.543166 0.000120 -1.245372 18 1 0 -0.781422 -2.019444 0.874452 19 1 0 -0.781055 2.018634 0.875624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275556 0.6758325 0.5999838 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9537732856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minchpdt.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=1902639. 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) = -0.101645178797 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13876 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169636 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137218 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169656 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.797170 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797104 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842477 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772886 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924199 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924199 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772866 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772870 Mulliken charges: 1 1 C 0.043059 2 C 0.043006 3 C -0.169636 4 C -0.137218 5 C -0.137206 6 C -0.169656 7 C -0.797170 8 C -0.797104 9 H 0.157526 10 H 0.151145 11 H 0.151144 12 H 0.157523 13 H 0.227145 14 H 0.227114 15 S 2.444460 16 O -0.924199 17 O -0.924199 18 H 0.227134 19 H 0.227130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043059 2 C 0.043006 3 C -0.012110 4 C 0.013928 5 C 0.013938 6 C -0.012133 7 C -0.342890 8 C -0.342861 15 S 2.444460 16 O -0.924199 17 O -0.924199 APT charges: 1 1 C 0.135169 2 C 0.135081 3 C -0.190035 4 C -0.187388 5 C -0.187351 6 C -0.190065 7 C -1.152715 8 C -1.152538 9 H 0.187812 10 H 0.190320 11 H 0.190316 12 H 0.187803 13 H 0.271857 14 H 0.271835 15 S 3.461528 16 O -1.257621 17 O -1.257630 18 H 0.271880 19 H 0.271827 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135169 2 C 0.135081 3 C -0.002223 4 C 0.002932 5 C 0.002965 6 C -0.002262 7 C -0.608978 8 C -0.608876 15 S 3.461528 16 O -1.257621 17 O -1.257630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5824 Y= -0.0007 Z= -0.0005 Tot= 5.5824 N-N= 3.409537732856D+02 E-N=-6.097495637440D+02 KE=-3.445634393040D+01 Exact polarizability: 112.848 0.003 89.452 0.001 -0.002 42.431 Approx polarizability: 83.515 0.002 79.041 0.001 -0.003 32.955 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 --- -2.8968 -1.2221 -0.1865 -0.0094 0.3638 0.8834 Low frequencies --- 51.5666 127.8508 230.4048 Diagonal vibrational polarizability: 47.8213762 41.0220091 108.8332232 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 -- 51.5665 127.8508 230.4048 Red. masses -- 5.0465 3.8457 3.5024 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7767 0.0000 12.2125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4017 298.7436 299.2840 Red. masses -- 3.2577 10.8260 5.8769 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1231 20.9341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 19 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9352 404.0067 450.0205 Red. masses -- 2.6820 2.5577 6.7348 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9677 14.2665 151.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9561 495.8770 535.1906 Red. masses -- 2.3522 12.6012 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6265 0.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9510 637.9556 796.5376 Red. masses -- 6.5186 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9886 0.0000 43.7013 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9411 824.5998 850.0887 Red. masses -- 4.5345 5.8578 6.3760 Frc consts -- 1.7011 2.3468 2.7147 IR Inten -- 38.4198 11.9854 198.6826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6241 885.0849 900.1949 Red. masses -- 1.4867 2.9394 1.8409 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0000 11.8229 61.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2282 956.4784 983.6210 Red. masses -- 1.4437 1.4838 1.6451 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9730 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4603 1036.0539 1052.3917 Red. masses -- 15.6001 1.2136 1.1908 Frc consts -- 9.7220 0.7675 0.7770 IR Inten -- 438.3097 93.1725 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 -0.11 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.12 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2494 1136.9374 1146.4525 Red. masses -- 3.4478 1.4860 1.5242 Frc consts -- 2.3530 1.1317 1.1803 IR Inten -- 76.9399 16.5042 7.7199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7165 1204.2143 1209.1006 Red. masses -- 6.3960 1.1303 1.1623 Frc consts -- 5.2981 0.9657 1.0011 IR Inten -- 627.7698 130.8717 29.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.12 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.16 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.35 0.26 -0.19 0.34 -0.26 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.34 0.26 19 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.2321 1232.4214 1246.4811 Red. masses -- 1.1974 1.2288 1.3707 Frc consts -- 1.0487 1.0996 1.2547 IR Inten -- 55.7372 119.8165 291.6129 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.14 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.14 14 1 0.39 -0.15 -0.18 0.14 -0.16 -0.17 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.08 -0.15 19 1 0.39 -0.15 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0974 1288.6320 1374.3230 Red. masses -- 1.9388 1.5777 3.9681 Frc consts -- 1.8023 1.5436 4.4158 IR Inten -- 51.8945 0.2389 58.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.4099 1519.2518 1642.0095 Red. masses -- 5.1524 5.5941 10.3496 Frc consts -- 6.8159 7.6075 16.4408 IR Inten -- 6.2142 78.4004 0.7352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1659.9805 2657.8172 2659.1320 Red. masses -- 11.3502 1.0841 1.0853 Frc consts -- 18.4273 4.5118 4.5217 IR Inten -- 2.6578 1.3987 324.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.34 0.40 -0.06 -0.30 -0.35 14 1 -0.03 -0.02 -0.03 -0.06 0.30 -0.35 -0.07 0.34 -0.40 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 -0.03 -0.07 -0.34 0.40 0.06 0.30 -0.35 19 1 -0.03 -0.02 0.03 0.06 -0.30 -0.35 0.07 -0.34 -0.40 46 47 48 A A A Frequencies -- 2740.0753 2745.4344 2747.2105 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.4420 24.1882 4.3641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8401 2758.3029 2767.5589 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.6385 331.0783 81.6727 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 714.026322670.397063007.98300 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52756 0.67583 0.59998 Zero-point vibrational energy 357595.7 (Joules/Mol) 85.46742 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.19 183.95 331.50 378.98 429.82 (Kelvin) 430.60 467.51 581.27 647.48 654.58 713.46 770.02 844.49 917.87 1146.04 1148.06 1186.41 1223.09 1258.39 1273.44 1295.18 1313.93 1376.16 1415.21 1479.72 1490.65 1514.16 1548.48 1635.80 1649.49 1705.98 1732.59 1739.62 1754.20 1773.18 1793.41 1807.24 1854.05 1977.34 2155.87 2185.86 2362.48 2388.34 3824.00 3825.89 3942.35 3950.06 3952.62 3962.16 3968.58 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.337 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176844D-46 -46.752409 -107.651400 Total V=0 0.786265D+16 15.895569 36.600901 Vib (Bot) 0.240962D-60 -60.618052 -139.578223 Vib (Bot) 1 0.400824D+01 0.602954 1.388353 Vib (Bot) 2 0.159541D+01 0.202872 0.467130 Vib (Bot) 3 0.854685D+00 -0.068194 -0.157023 Vib (Bot) 4 0.736157D+00 -0.133029 -0.306311 Vib (Bot) 5 0.637038D+00 -0.195835 -0.450926 Vib (Bot) 6 0.635695D+00 -0.196751 -0.453036 Vib (Bot) 7 0.576807D+00 -0.238969 -0.550247 Vib (Bot) 8 0.439874D+00 -0.356672 -0.821267 Vib (Bot) 9 0.381059D+00 -0.419008 -0.964800 Vib (Bot) 10 0.375411D+00 -0.425493 -0.979733 Vib (Bot) 11 0.332650D+00 -0.478012 -1.100664 Vib (Bot) 12 0.297379D+00 -0.526689 -1.212747 Vib (Bot) 13 0.257807D+00 -0.588705 -1.355544 Vib (V=0) 0.107134D+03 2.029926 4.674077 Vib (V=0) 1 0.453931D+01 0.656990 1.512775 Vib (V=0) 2 0.217192D+01 0.336845 0.775613 Vib (V=0) 3 0.149020D+01 0.173243 0.398907 Vib (V=0) 4 0.138990D+01 0.142985 0.329234 Vib (V=0) 5 0.130983D+01 0.117214 0.269894 Vib (V=0) 6 0.130877D+01 0.116863 0.269087 Vib (V=0) 7 0.126335D+01 0.101524 0.233769 Vib (V=0) 8 0.116595D+01 0.066680 0.153536 Vib (V=0) 9 0.112865D+01 0.052561 0.121026 Vib (V=0) 10 0.112525D+01 0.051248 0.118002 Vib (V=0) 11 0.110055D+01 0.041608 0.095807 Vib (V=0) 12 0.108175D+01 0.034127 0.078581 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857293D+06 5.933129 13.661535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003647 0.000026431 0.000000997 2 6 0.000015577 -0.000007911 0.000001265 3 6 -0.000001372 -0.000009779 -0.000003128 4 6 -0.000013403 0.000005830 -0.000000040 5 6 0.000011356 0.000004862 -0.000000312 6 6 -0.000002355 -0.000018922 -0.000000667 7 6 -0.000059875 -0.000016837 0.000022138 8 6 -0.000014848 0.000011104 -0.000019026 9 1 0.000000882 0.000001645 -0.000000236 10 1 0.000003278 0.000000603 0.000000272 11 1 -0.000002399 -0.000000754 0.000000289 12 1 0.000001445 0.000001428 0.000001456 13 1 0.000018589 0.000006056 -0.000000886 14 1 0.000008181 -0.000002065 0.000006092 15 16 0.000011871 -0.000007243 -0.000004274 16 8 -0.000001486 -0.000001569 -0.000003874 17 8 0.000002829 0.000001447 0.000003846 18 1 0.000020643 0.000009571 -0.000015613 19 1 0.000004734 -0.000003897 0.000011700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059875 RMS 0.000012307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013708 RMS 0.000004205 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21593 0.22426 0.24284 0.25032 Eigenvalues --- 0.25134 0.26294 0.26405 0.27467 0.28072 Eigenvalues --- 0.28309 0.28532 0.36961 0.39099 0.46346 Eigenvalues --- 0.46740 0.51638 0.52345 0.53742 0.54464 Eigenvalues --- 0.68758 Angle between quadratic step and forces= 58.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022462 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68183 0.00001 0.00000 0.00004 0.00004 2.68187 R2 2.63285 -0.00001 0.00000 -0.00005 -0.00005 2.63280 R3 2.81667 0.00001 0.00000 0.00007 0.00007 2.81674 R4 2.63283 0.00000 0.00000 -0.00003 -0.00003 2.63280 R5 2.81678 0.00000 0.00000 -0.00004 -0.00004 2.81674 R6 2.64999 0.00001 0.00000 0.00004 0.00004 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63771 -0.00001 0.00000 -0.00004 -0.00004 2.63767 R9 2.05870 0.00000 0.00000 0.00001 0.00001 2.05870 R10 2.65000 0.00000 0.00000 0.00004 0.00004 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09757 -0.00001 0.00000 -0.00010 -0.00010 2.09747 R14 3.36269 0.00001 0.00000 0.00009 0.00009 3.36278 R15 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 R16 2.09740 0.00001 0.00000 0.00007 0.00007 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R19 2.73337 0.00000 0.00000 0.00000 0.00000 2.73338 R20 2.73338 0.00000 0.00000 0.00000 0.00000 2.73338 A1 2.09666 0.00001 0.00000 0.00003 0.00003 2.09669 A2 2.01451 0.00000 0.00000 0.00001 0.00001 2.01453 A3 2.17201 0.00000 0.00000 -0.00005 -0.00005 2.17197 A4 2.09673 -0.00001 0.00000 -0.00004 -0.00004 2.09669 A5 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17194 0.00000 0.00000 0.00003 0.00003 2.17197 A7 2.08391 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10156 0.00000 0.00000 0.00002 0.00002 2.10158 A9 2.09771 0.00000 0.00000 -0.00004 -0.00004 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08638 0.00000 0.00000 -0.00004 -0.00004 2.08634 A12 2.09424 0.00000 0.00000 0.00004 0.00004 2.09428 A13 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09424 0.00000 0.00000 0.00004 0.00004 2.09428 A15 2.08637 0.00000 0.00000 -0.00003 -0.00003 2.08634 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10155 0.00000 0.00000 0.00003 0.00003 2.10158 A18 2.09770 0.00000 0.00000 -0.00003 -0.00003 2.09768 A19 1.94731 0.00000 0.00000 0.00001 0.00001 1.94732 A20 1.83712 0.00000 0.00000 -0.00005 -0.00005 1.83707 A21 1.94757 -0.00001 0.00000 -0.00025 -0.00025 1.94732 A22 1.95938 0.00000 0.00000 0.00002 0.00002 1.95940 A23 1.81632 0.00001 0.00000 0.00042 0.00042 1.81673 A24 1.95955 0.00000 0.00000 -0.00016 -0.00016 1.95940 A25 1.94737 0.00000 0.00000 -0.00005 -0.00005 1.94732 A26 1.83705 0.00000 0.00000 0.00002 0.00002 1.83707 A27 1.94717 0.00000 0.00000 0.00015 0.00015 1.94732 A28 1.95945 0.00000 0.00000 -0.00006 -0.00006 1.95940 A29 1.81687 0.00000 0.00000 -0.00014 -0.00014 1.81673 A30 1.95931 0.00000 0.00000 0.00009 0.00009 1.95940 A31 1.72157 0.00000 0.00000 0.00001 0.00001 1.72158 A32 1.90871 0.00000 0.00000 -0.00004 -0.00004 1.90867 A33 1.90865 0.00000 0.00000 0.00002 0.00002 1.90867 A34 1.90864 0.00000 0.00000 0.00003 0.00003 1.90867 A35 1.90874 0.00000 0.00000 -0.00007 -0.00007 1.90867 A36 2.07460 0.00000 0.00000 0.00003 0.00003 2.07463 D1 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D2 -3.14138 0.00000 0.00000 -0.00022 -0.00022 3.14159 D3 -3.14133 0.00000 0.00000 -0.00027 -0.00027 3.14159 D4 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D5 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D6 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D7 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 D8 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D9 2.12929 0.00000 0.00000 0.00030 0.00030 2.12959 D10 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D11 -2.13026 0.00001 0.00000 0.00067 0.00067 -2.12959 D12 -1.01218 0.00000 0.00000 0.00017 0.00017 -1.01201 D13 3.14142 0.00000 0.00000 0.00018 0.00018 -3.14159 D14 1.01147 0.00001 0.00000 0.00054 0.00054 1.01201 D15 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D16 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D17 3.14142 0.00000 0.00000 0.00018 0.00018 -3.14159 D18 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D19 -2.12986 0.00000 0.00000 0.00028 0.00028 -2.12959 D20 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D21 2.12920 0.00000 0.00000 0.00039 0.00039 2.12959 D22 1.01181 0.00000 0.00000 0.00020 0.00020 1.01201 D23 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D24 -1.01232 0.00000 0.00000 0.00031 0.00031 -1.01201 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D27 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D30 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D31 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D32 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D38 -1.99170 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D39 1.99212 0.00000 0.00000 -0.00022 -0.00022 1.99189 D40 -2.12159 0.00000 0.00000 -0.00015 -0.00015 -2.12175 D41 2.16973 0.00000 0.00000 -0.00018 -0.00018 2.16954 D42 -0.12964 0.00000 0.00000 -0.00021 -0.00021 -0.12985 D43 2.12234 -0.00001 0.00000 -0.00059 -0.00059 2.12175 D44 0.13047 -0.00001 0.00000 -0.00062 -0.00062 0.12985 D45 -2.16890 -0.00001 0.00000 -0.00065 -0.00065 -2.16954 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 1.99192 0.00000 0.00000 -0.00003 -0.00003 1.99189 D48 -1.99188 0.00000 0.00000 -0.00002 -0.00002 -1.99189 D49 2.12183 0.00000 0.00000 -0.00009 -0.00009 2.12175 D50 -2.16943 0.00000 0.00000 -0.00011 -0.00011 -2.16954 D51 0.12995 0.00000 0.00000 -0.00010 -0.00010 0.12985 D52 -2.12150 -0.00001 0.00000 -0.00025 -0.00025 -2.12175 D53 -0.12958 0.00000 0.00000 -0.00027 -0.00027 -0.12985 D54 2.16980 0.00000 0.00000 -0.00026 -0.00026 2.16954 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.280227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1296 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4232 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1337 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4236 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3993 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4106 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1901 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4681 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5409 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.991 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4688 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9909 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5404 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4006 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.41 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1894 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5727 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2593 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5874 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2641 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0674 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2741 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5762 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2555 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5647 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2683 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0992 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2602 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6384 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.361 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3574 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3569 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3626 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0082 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0124 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0152 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0194 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0049 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0054 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0126 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0131 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.999 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0175 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0547 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9936 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0101 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9527 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0055 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0041 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0101 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0087 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0321 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0109 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 121.994 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9723 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0065 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -58.0016 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0005 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9993 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0018 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0007 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0038 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0033 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0026 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0021 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9995 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9994 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0094 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.116 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1399 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5583 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3163 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4278 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.6009 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4755 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.2686 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1287 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1263 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5722 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2993 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4457 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5531 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4246 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:25:00 2017.