Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\e xoproductmin.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 -3.33001 0.41237 0.00142 C -1.77268 0.32634 0.00137 C -2.64319 2.73447 0.00137 C -3.78555 1.67256 0.00211 H -3.7033 -0.13433 -0.90178 H -4.42326 1.85478 -0.90018 H -3.02427 3.78873 0.00141 H -1.3916 -0.72791 0.00138 C -1.79126 2.49073 1.24402 C -1.27406 1.05829 1.24435 C -0.76648 3.35398 1.25941 C 0.0658 1.04877 1.261 H 0.23972 2.99009 1.25292 H -0.9544 4.40718 1.27817 H 0.614 1.50465 0.46317 H 0.58748 0.58529 2.07213 S -1.27418 1.05825 -1.24169 O 0.22568 1.04891 -1.25962 O -1.79255 2.49026 -1.24207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5597 estimate D2E/DX2 ! ! R2 R(1,4) 1.34 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,10) 1.5262 estimate D2E/DX2 ! ! R6 R(2,17) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5597 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,9) 1.5262 estimate D2E/DX2 ! ! R10 R(3,19) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,11) 1.34 estimate D2E/DX2 ! ! R14 R(10,12) 1.34 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(12,15) 1.07 estimate D2E/DX2 ! ! R18 R(12,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.5 estimate D2E/DX2 ! ! R20 R(17,19) 1.5229 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.0361 estimate D2E/DX2 ! ! A2 A(2,1,5) 107.8118 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.035 estimate D2E/DX2 ! ! A5 A(1,2,10) 107.4412 estimate D2E/DX2 ! ! A6 A(1,2,17) 107.4394 estimate D2E/DX2 ! ! A7 A(8,2,10) 109.8744 estimate D2E/DX2 ! ! A8 A(8,2,17) 109.8745 estimate D2E/DX2 ! ! A9 A(10,2,17) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 113.036 estimate D2E/DX2 ! ! A11 A(4,3,9) 107.4408 estimate D2E/DX2 ! ! A12 A(4,3,19) 107.437 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,19) 109.8752 estimate D2E/DX2 ! ! A15 A(9,3,19) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 113.0354 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 107.814 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.8738 estimate D2E/DX2 ! ! A20 A(3,9,11) 109.4719 estimate D2E/DX2 ! ! A21 A(10,9,11) 110.2564 estimate D2E/DX2 ! ! A22 A(2,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(2,10,12) 109.4741 estimate D2E/DX2 ! ! A24 A(9,10,12) 110.2578 estimate D2E/DX2 ! ! A25 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A26 A(9,11,14) 120.0 estimate D2E/DX2 ! ! A27 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A28 A(10,12,15) 120.0 estimate D2E/DX2 ! ! A29 A(10,12,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,12,16) 120.0 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.4716 estimate D2E/DX2 ! ! A32 A(2,17,19) 109.8738 estimate D2E/DX2 ! ! A33 A(18,17,19) 110.2543 estimate D2E/DX2 ! ! A34 A(3,19,17) 109.8742 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.968 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 58.582 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -58.6472 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -57.9068 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -179.2928 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 63.4781 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -56.6796 estimate D2E/DX2 ! ! D12 D(1,2,10,12) -177.9004 estimate D2E/DX2 ! ! D13 D(8,2,10,9) 179.9743 estimate D2E/DX2 ! ! D14 D(8,2,10,12) 58.7535 estimate D2E/DX2 ! ! D15 D(17,2,10,9) 59.4841 estimate D2E/DX2 ! ! D16 D(17,2,10,12) -61.7367 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 177.8381 estimate D2E/DX2 ! ! D18 D(1,2,17,19) 56.6233 estimate D2E/DX2 ! ! D19 D(8,2,17,18) -58.817 estimate D2E/DX2 ! ! D20 D(8,2,17,19) 179.9683 estimate D2E/DX2 ! ! D21 D(10,2,17,18) 61.6732 estimate D2E/DX2 ! ! D22 D(10,2,17,19) -59.5415 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9698 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 57.8431 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -58.6464 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 179.2268 estimate D2E/DX2 ! ! D27 D(19,3,4,1) 58.5851 estimate D2E/DX2 ! ! D28 D(19,3,4,6) -63.5416 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 56.6271 estimate D2E/DX2 ! ! D30 D(4,3,9,11) 177.8445 estimate D2E/DX2 ! ! D31 D(7,3,9,10) 179.973 estimate D2E/DX2 ! ! D32 D(7,3,9,11) -58.8097 estimate D2E/DX2 ! ! D33 D(19,3,9,10) -59.5352 estimate D2E/DX2 ! ! D34 D(19,3,9,11) 61.6822 estimate D2E/DX2 ! ! D35 D(4,3,19,17) -56.687 estimate D2E/DX2 ! ! D36 D(7,3,19,17) 179.9679 estimate D2E/DX2 ! ! D37 D(9,3,19,17) 59.4778 estimate D2E/DX2 ! ! D38 D(3,9,10,2) 0.0447 estimate D2E/DX2 ! ! D39 D(3,9,10,12) 120.794 estimate D2E/DX2 ! ! D40 D(11,9,10,2) -120.7007 estimate D2E/DX2 ! ! D41 D(11,9,10,12) 0.0487 estimate D2E/DX2 ! ! D42 D(3,9,11,13) -119.9491 estimate D2E/DX2 ! ! D43 D(3,9,11,14) 60.0509 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 1.0367 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -178.9633 estimate D2E/DX2 ! ! D46 D(2,10,12,15) 60.4851 estimate D2E/DX2 ! ! D47 D(2,10,12,16) -119.5149 estimate D2E/DX2 ! ! D48 D(9,10,12,15) -60.5036 estimate D2E/DX2 ! ! D49 D(9,10,12,16) 119.4964 estimate D2E/DX2 ! ! D50 D(2,17,19,3) 0.0517 estimate D2E/DX2 ! ! D51 D(18,17,19,3) -120.6921 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 -3.330011 0.412367 0.001421 2 6 0 -1.772681 0.326341 0.001375 3 6 0 -2.643187 2.734472 0.001375 4 6 0 -3.785555 1.672557 0.002109 5 1 0 -3.703303 -0.134331 -0.901782 6 1 0 -4.423262 1.854779 -0.900175 7 1 0 -3.024275 3.788727 0.001407 8 1 0 -1.391605 -0.727910 0.001377 9 6 0 -1.791256 2.490728 1.244023 10 6 0 -1.274065 1.058286 1.244350 11 6 0 -0.766484 3.353981 1.259406 12 6 0 0.065798 1.048771 1.261000 13 1 0 0.239718 2.990092 1.252922 14 1 0 -0.954398 4.407183 1.278175 15 1 0 0.614005 1.504653 0.463165 16 1 0 0.587481 0.585293 2.072132 17 16 0 -1.274184 1.058246 -1.241689 18 8 0 0.225680 1.048909 -1.259620 19 8 0 -1.792548 2.490259 -1.242071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559704 0.000000 3 C 2.421549 2.560640 0.000000 4 C 1.340000 2.421561 1.559701 0.000000 5 H 1.119821 2.180645 3.188975 2.022035 0.000000 6 H 2.022035 3.189748 2.180669 1.119818 2.115396 7 H 3.390174 3.681658 1.121018 2.248938 4.082549 8 H 2.248922 1.121010 3.681650 3.390168 2.551858 9 C 2.869043 2.495815 1.526228 2.487766 3.892471 10 C 2.487769 1.526220 2.495813 2.868462 3.453898 11 C 4.099670 3.429531 2.342744 3.677332 5.046182 12 C 3.677373 2.342769 3.430283 4.099614 4.503718 13 H 4.577542 3.565346 3.153229 4.416249 5.472858 14 H 4.819979 4.353514 2.698183 4.137871 5.738819 15 H 4.118441 2.701470 3.512122 4.426837 4.815443 16 H 4.434466 3.150469 4.398207 4.958889 5.269995 17 S 2.487752 1.526235 2.495819 2.869041 2.727342 18 O 3.826010 2.470963 3.558318 4.250988 4.118861 19 O 2.868397 2.495815 1.526232 2.487709 3.264238 6 7 8 9 10 6 H 0.000000 7 H 2.551503 0.000000 8 H 4.083384 4.802668 0.000000 9 C 3.453906 2.179273 3.473258 0.000000 10 C 3.892407 3.473248 2.179287 1.522950 0.000000 11 C 4.503712 2.620913 4.316856 1.340000 2.351187 12 C 5.046978 4.317694 2.620548 2.351207 1.340000 13 H 5.260052 3.585772 4.248661 2.091483 2.454280 14 H 4.826282 2.509386 5.309478 2.091483 3.364290 15 H 5.230233 4.320566 3.036455 2.714288 2.091483 16 H 5.962696 5.253063 3.151081 3.158297 2.091483 17 S 3.266158 3.473274 2.179301 2.915156 2.486039 18 O 4.731943 4.433846 2.713450 3.523506 2.918764 19 O 2.727890 2.179314 3.473259 2.486094 2.915761 11 12 13 14 15 11 C 0.000000 12 C 2.450854 0.000000 13 H 1.070000 1.949112 0.000000 14 H 1.070000 3.509989 1.853294 0.000000 15 H 2.441263 1.070000 1.723466 3.398354 0.000000 16 H 3.187378 1.070000 2.564196 4.196976 1.853294 17 S 3.432730 2.838855 3.499573 4.203256 2.582840 18 O 3.555733 2.525686 3.175099 4.371612 1.823866 19 O 2.838347 3.434633 3.256521 3.275475 3.109782 16 17 18 19 16 H 0.000000 17 S 3.830260 0.000000 18 O 3.383254 1.500000 0.000000 19 O 4.503041 1.522945 2.480129 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749401 -0.258094 1.170898 2 6 0 -0.274977 -0.734214 0.991840 3 6 0 -0.928410 1.135189 -0.631500 4 6 0 -2.091142 0.720647 0.321851 5 1 0 -2.416035 -1.146321 1.027189 6 1 0 -2.956163 0.399145 -0.312473 7 1 0 -1.214457 1.953613 -1.342162 8 1 0 0.011069 -1.552609 1.702524 9 6 0 0.238402 1.589934 0.240926 10 6 0 0.626599 0.478335 1.206860 11 6 0 1.279811 1.912062 -0.538368 12 6 0 1.904829 0.123919 1.016812 13 1 0 2.208198 1.390583 -0.433212 14 1 0 1.182998 2.690764 -1.265795 15 1 0 2.218610 -0.258369 0.067972 16 1 0 2.611723 0.223203 1.813896 17 16 0 -0.122653 -1.219773 -0.447056 18 8 0 1.297293 -1.640599 -0.685089 19 8 0 -0.512013 -0.108189 -1.412531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4970742 1.4018393 1.1229011 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 366.4070429779 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) = 0.339829788930 A.U. after 23 cycles NFock= 22 Conv=0.52D-08 -V/T= 1.0098 ********************************************************************** 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 -- -1.27336 -1.10024 -1.09141 -1.06228 -0.97945 Alpha occ. eigenvalues -- -0.90581 -0.88005 -0.78887 -0.78561 -0.69392 Alpha occ. eigenvalues -- -0.65537 -0.65134 -0.61075 -0.59999 -0.58116 Alpha occ. eigenvalues -- -0.56567 -0.53957 -0.51769 -0.51042 -0.49532 Alpha occ. eigenvalues -- -0.47948 -0.46073 -0.45257 -0.42071 -0.40816 Alpha occ. eigenvalues -- -0.39286 -0.37596 -0.31702 -0.29607 Alpha virt. eigenvalues -- -0.04886 -0.03120 0.00248 0.01347 0.04058 Alpha virt. eigenvalues -- 0.05242 0.08223 0.09860 0.11122 0.11526 Alpha virt. eigenvalues -- 0.12949 0.14247 0.16192 0.16694 0.17068 Alpha virt. eigenvalues -- 0.18053 0.19087 0.19465 0.20564 0.21458 Alpha virt. eigenvalues -- 0.21963 0.23309 0.23816 0.24456 0.25374 Alpha virt. eigenvalues -- 0.26358 0.27284 0.29251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.500820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.882096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.230026 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845527 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825545 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838528 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.762773 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127083 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.959918 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.248831 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.428375 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.813549 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850147 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772078 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827833 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.751825 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.745329 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.538524 Mulliken charges: 1 1 C -0.051194 2 C -0.500820 3 C 0.117904 4 C -0.230026 5 H 0.154473 6 H 0.174455 7 H 0.161472 8 H 0.237227 9 C -0.127083 10 C 0.040082 11 C -0.248831 12 C -0.428375 13 H 0.186451 14 H 0.149853 15 H 0.227922 16 H 0.172167 17 S 1.248175 18 O -0.745329 19 O -0.538524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103279 2 C -0.263593 3 C 0.279376 4 C -0.055571 9 C -0.127083 10 C 0.040082 11 C 0.087473 12 C -0.028286 17 S 1.248175 18 O -0.745329 19 O -0.538524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0331 Y= -0.0004 Z= 0.5758 Tot= 3.0872 N-N= 3.664070429779D+02 E-N=-6.596647379822D+02 KE=-3.468600109598D+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 0.033772689 -0.003682573 -0.054702728 2 6 -0.111642918 -0.117501702 0.209471997 3 6 -0.054161501 0.017720600 0.047797409 4 6 0.037601332 0.030446694 -0.063501056 5 1 -0.014803298 -0.027516896 0.030210721 6 1 -0.025824779 0.011218212 0.029436746 7 1 0.004580332 -0.008235766 -0.012935659 8 1 -0.002695299 -0.012351610 0.006419447 9 6 0.029164140 -0.031670120 -0.074986514 10 6 -0.053655875 0.029892204 -0.026751222 11 6 -0.013492255 0.042139142 0.026036010 12 6 0.057678325 -0.045539479 0.044567829 13 1 0.018885024 0.015548527 0.018424346 14 1 0.007016091 0.008892744 -0.006571892 15 1 0.025301547 0.028240530 0.007722478 16 1 0.011329315 -0.020595559 -0.010358946 17 16 0.123374809 -0.006163393 -0.218559404 18 8 -0.006731698 0.002017000 0.000402997 19 8 -0.065695984 0.087141444 0.047877439 ------------------------------------------------------------------- Cartesian Forces: Max 0.218559404 RMS 0.058149731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209091602 RMS 0.031863855 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 --- 0.00762 0.01384 0.02287 0.02882 0.02882 Eigenvalues --- 0.02882 0.02882 0.02999 0.03204 0.03693 Eigenvalues --- 0.04314 0.05461 0.05632 0.06416 0.07036 Eigenvalues --- 0.07544 0.08849 0.09357 0.10653 0.11529 Eigenvalues --- 0.11977 0.12176 0.12768 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16611 0.17284 0.19467 Eigenvalues --- 0.20998 0.25732 0.26052 0.26952 0.27491 Eigenvalues --- 0.28958 0.29838 0.31461 0.31462 0.31582 Eigenvalues --- 0.31582 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.51163 0.57205 0.57205 0.61443 0.65620 Eigenvalues --- 0.76677 RFO step: Lambda=-2.01490255D-01 EMin= 7.61544249D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.09604072 RMS(Int)= 0.00336928 Iteration 2 RMS(Cart)= 0.00379460 RMS(Int)= 0.00094354 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00094352 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94741 -0.01390 0.00000 -0.01941 -0.01935 2.92807 R2 2.53223 0.03159 0.00000 0.02090 0.02068 2.55291 R3 2.11616 -0.00600 0.00000 -0.00762 -0.00762 2.10854 R4 2.11840 0.01070 0.00000 0.01362 0.01362 2.13202 R5 2.88414 0.02693 0.00000 0.03534 0.03560 2.91973 R6 2.88417 0.20909 0.00000 0.16699 0.16733 3.05150 R7 2.94741 -0.01904 0.00000 -0.03427 -0.03452 2.91289 R8 2.11842 -0.00930 0.00000 -0.01184 -0.01184 2.10658 R9 2.88415 0.01560 0.00000 0.01155 0.01153 2.89569 R10 2.88416 -0.01459 0.00000 -0.02567 -0.02609 2.85807 R11 2.11615 -0.00719 0.00000 -0.00912 -0.00912 2.10702 R12 2.87796 0.04900 0.00000 0.05081 0.05116 2.92912 R13 2.53223 0.05282 0.00000 0.04485 0.04485 2.57708 R14 2.53223 0.09509 0.00000 0.08074 0.08074 2.61298 R15 2.02201 0.01236 0.00000 0.01415 0.01415 2.03616 R16 2.02201 0.00741 0.00000 0.00848 0.00848 2.03048 R17 2.02201 0.01924 0.00000 0.02202 0.02202 2.04403 R18 2.02201 0.00659 0.00000 0.00755 0.00755 2.02955 R19 2.83459 -0.00675 0.00000 -0.00458 -0.00458 2.83001 R20 2.87795 0.10335 0.00000 0.08822 0.08806 2.96601 A1 1.97285 0.00430 0.00000 0.00653 0.00607 1.97892 A2 1.88167 0.01454 0.00000 0.03395 0.03265 1.91432 A3 1.92433 0.01453 0.00000 0.03699 0.03579 1.96012 A4 1.97283 -0.00315 0.00000 -0.01575 -0.01560 1.95723 A5 1.87520 0.00821 0.00000 0.01899 0.01937 1.89458 A6 1.87517 -0.01608 0.00000 -0.02837 -0.02843 1.84674 A7 1.91767 -0.00600 0.00000 -0.01611 -0.01686 1.90082 A8 1.91767 0.01332 0.00000 0.03344 0.03312 1.95079 A9 1.90352 0.00365 0.00000 0.00799 0.00879 1.91231 A10 1.97285 -0.00132 0.00000 -0.00955 -0.00981 1.96304 A11 1.87520 0.00277 0.00000 0.02646 0.02737 1.90257 A12 1.87513 -0.00452 0.00000 -0.02536 -0.02583 1.84930 A13 1.91763 0.00147 0.00000 0.00300 0.00234 1.91998 A14 1.91768 -0.00819 0.00000 0.00600 0.00598 1.92366 A15 1.90358 0.01045 0.00000 -0.00054 -0.00025 1.90334 A16 1.97284 0.01844 0.00000 0.01878 0.01773 1.99057 A17 1.92433 0.01383 0.00000 0.03289 0.03112 1.95546 A18 1.88171 0.00777 0.00000 0.03360 0.03234 1.91405 A19 1.91766 0.01017 0.00000 0.00851 0.00706 1.92472 A20 1.91065 0.00646 0.00000 0.03712 0.03325 1.94389 A21 1.92434 0.03443 0.00000 0.07709 0.07448 1.99882 A22 1.91767 -0.00393 0.00000 -0.00785 -0.00846 1.90921 A23 1.91068 0.02632 0.00000 0.06158 0.05943 1.97011 A24 1.92436 0.02008 0.00000 0.05008 0.04751 1.97187 A25 2.09440 0.02309 0.00000 0.04195 0.04184 2.13623 A26 2.09440 -0.00300 0.00000 -0.00546 -0.00557 2.08883 A27 2.09440 -0.02008 0.00000 -0.03649 -0.03661 2.05779 A28 2.09440 0.01798 0.00000 0.03267 0.03265 2.12704 A29 2.09440 0.00041 0.00000 0.00074 0.00072 2.09511 A30 2.09440 -0.01839 0.00000 -0.03341 -0.03343 2.06096 A31 1.91064 0.01784 0.00000 0.01499 0.01466 1.92530 A32 1.91766 -0.07134 0.00000 -0.07260 -0.07172 1.84594 A33 1.92430 0.01990 0.00000 0.01552 0.01544 1.93974 A34 1.91767 0.03849 0.00000 0.04764 0.04748 1.96514 D1 3.14103 -0.01661 0.00000 -0.03336 -0.03370 3.10733 D2 1.02245 -0.01276 0.00000 -0.01635 -0.01597 1.00648 D3 -1.02359 -0.01296 0.00000 -0.02085 -0.02120 -1.04478 D4 -1.01066 0.01478 0.00000 0.04153 0.04145 -0.96921 D5 -3.12925 0.01863 0.00000 0.05853 0.05918 -3.07007 D6 1.10790 0.01842 0.00000 0.05404 0.05395 1.16185 D7 0.00091 0.00044 0.00000 -0.00747 -0.00773 -0.00681 D8 2.10837 0.03287 0.00000 0.07195 0.07223 2.18060 D9 -2.10650 -0.03153 0.00000 -0.08191 -0.08252 -2.18901 D10 0.00096 0.00090 0.00000 -0.00249 -0.00256 -0.00160 D11 -0.98925 0.01688 0.00000 0.02083 0.02021 -0.96904 D12 -3.10495 -0.02225 0.00000 -0.07540 -0.07557 3.10266 D13 3.14114 0.01918 0.00000 0.03792 0.03749 -3.10455 D14 1.02544 -0.01995 0.00000 -0.05830 -0.05830 0.96715 D15 1.03819 0.00424 0.00000 0.00177 0.00174 1.03994 D16 -1.07751 -0.03489 0.00000 -0.09445 -0.09404 -1.17155 D17 3.10386 -0.00302 0.00000 -0.00153 -0.00113 3.10273 D18 0.98826 0.00611 0.00000 0.01563 0.01536 1.00363 D19 -1.02655 -0.00900 0.00000 -0.01849 -0.01872 -1.04527 D20 3.14104 0.00014 0.00000 -0.00132 -0.00222 3.13881 D21 1.07640 -0.00592 0.00000 -0.01276 -0.01301 1.06339 D22 -1.03920 0.00321 0.00000 0.00440 0.00349 -1.03570 D23 3.14107 0.01397 0.00000 0.01569 0.01574 -3.12638 D24 1.00955 -0.02090 0.00000 -0.06168 -0.06191 0.94764 D25 -1.02357 0.01690 0.00000 0.03171 0.03145 -0.99212 D26 3.12810 -0.01797 0.00000 -0.04566 -0.04619 3.08191 D27 1.02250 0.02820 0.00000 0.03165 0.03149 1.05399 D28 -1.10901 -0.00667 0.00000 -0.04573 -0.04616 -1.15517 D29 0.98833 -0.02190 0.00000 -0.03973 -0.03942 0.94891 D30 3.10397 0.03125 0.00000 0.08467 0.08424 -3.09498 D31 3.14112 -0.02085 0.00000 -0.03270 -0.03219 3.10893 D32 -1.02642 0.03230 0.00000 0.09169 0.09147 -0.93496 D33 -1.03909 -0.02349 0.00000 -0.02383 -0.02354 -1.06263 D34 1.07656 0.02965 0.00000 0.10056 0.10012 1.17667 D35 -0.98938 0.00063 0.00000 -0.00303 -0.00295 -0.99233 D36 3.14103 0.01018 0.00000 0.02124 0.02161 -3.12054 D37 1.03808 0.00689 0.00000 0.01421 0.01519 1.05327 D38 0.00078 -0.00052 0.00000 0.01083 0.01117 0.01195 D39 2.10825 0.04254 0.00000 0.11440 0.11418 2.22243 D40 -2.10662 -0.03714 0.00000 -0.09015 -0.09034 -2.19696 D41 0.00085 0.00591 0.00000 0.01342 0.01267 0.01352 D42 -2.09351 -0.03518 0.00000 -0.08695 -0.08899 -2.18250 D43 1.04809 -0.02519 0.00000 -0.05845 -0.06049 0.98760 D44 0.01809 0.00341 0.00000 -0.00366 -0.00162 0.01647 D45 -3.12350 0.01340 0.00000 0.02484 0.02688 -3.09662 D46 1.05566 0.03721 0.00000 0.10160 0.10383 1.15950 D47 -2.08593 0.03255 0.00000 0.08829 0.09052 -1.99540 D48 -1.05599 0.01243 0.00000 0.03999 0.03775 -1.01823 D49 2.08561 0.00776 0.00000 0.02668 0.02445 2.11005 D50 0.00090 -0.00500 0.00000 -0.00992 -0.00977 -0.00887 D51 -2.10647 0.00604 0.00000 0.00828 0.00797 -2.09850 Item Value Threshold Converged? Maximum Force 0.209092 0.000450 NO RMS Force 0.031864 0.000300 NO Maximum Displacement 0.403602 0.001800 NO RMS Displacement 0.096182 0.001200 NO Predicted change in Energy=-1.115665D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330036 0.410790 -0.017976 2 6 0 -1.784678 0.298030 -0.019836 3 6 0 -2.652048 2.742904 -0.020266 4 6 0 -3.774552 1.686494 -0.023216 5 1 0 -3.751546 -0.188029 -0.859839 6 1 0 -4.472468 1.882894 -0.870293 7 1 0 -3.047675 3.785030 -0.009037 8 1 0 -1.436534 -0.774374 0.020401 9 6 0 -1.751494 2.510872 1.197602 10 6 0 -1.235502 1.049341 1.213508 11 6 0 -0.773254 3.457455 1.280020 12 6 0 0.139915 0.963645 1.326733 13 1 0 0.272459 3.203669 1.335304 14 1 0 -1.040978 4.497367 1.317804 15 1 0 0.802084 1.423861 0.605826 16 1 0 0.579622 0.439138 2.154388 17 16 0 -1.291191 1.037784 -1.367708 18 8 0 0.204414 1.034929 -1.444492 19 8 0 -1.850670 2.501602 -1.280025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549467 0.000000 3 C 2.428668 2.594174 0.000000 4 C 1.350941 2.426405 1.541436 0.000000 5 H 1.115791 2.193269 3.241011 2.052877 0.000000 6 H 2.049070 3.234082 2.185427 1.114989 2.192844 7 H 3.386045 3.708699 1.114753 2.220902 4.123651 8 H 2.234152 1.128216 3.721609 3.394716 2.545173 9 C 2.894782 2.525852 1.532331 2.502550 3.939205 10 C 2.512244 1.545057 2.529221 2.895207 3.487167 11 C 4.183789 3.562945 2.393992 3.720553 5.170956 12 C 3.762240 2.441384 3.574245 4.203323 4.609873 13 H 4.754946 3.809325 3.256166 4.530529 5.702183 14 H 4.870749 4.469542 2.732054 4.143883 5.834573 15 H 4.299983 2.889686 3.750052 4.627122 5.047961 16 H 4.472739 3.215133 4.525500 5.025603 5.313937 17 S 2.524240 1.614783 2.564170 2.897510 2.795335 18 O 3.862232 2.555221 3.620080 4.275130 4.181755 19 O 2.855308 2.539324 1.512424 2.438297 3.320242 6 7 8 9 10 6 H 0.000000 7 H 2.527828 0.000000 8 H 4.131744 4.835784 0.000000 9 C 3.474801 2.181638 3.503974 0.000000 10 C 3.938907 3.501797 2.188573 1.550024 0.000000 11 C 4.559306 2.634762 4.464857 1.363733 2.452980 12 C 5.190956 4.461528 2.685592 2.447042 1.382728 13 H 5.396614 3.628846 4.524870 2.143669 2.632472 14 H 4.837185 2.508937 5.443433 2.113160 3.455083 15 H 5.496411 4.557831 3.191609 2.837702 2.159004 16 H 6.062734 5.388199 3.176695 3.262151 2.133607 17 S 3.328988 3.532504 2.287332 2.993773 2.581842 18 O 4.787691 4.494405 2.848193 3.603422 3.023001 19 O 2.724795 2.166892 3.548892 2.479629 2.950458 11 12 13 14 15 11 C 0.000000 12 C 2.656153 0.000000 13 H 1.077487 2.243959 0.000000 14 H 1.074486 3.725826 1.843659 0.000000 15 H 2.659272 1.081653 1.995083 3.653796 0.000000 16 H 3.421262 1.073993 2.899635 4.449207 1.848570 17 S 3.624021 3.051815 3.800307 4.386718 2.902704 18 O 3.774577 2.772893 3.526376 4.601061 2.170779 19 O 2.937399 3.622559 3.441006 3.374522 3.428566 16 17 18 19 16 H 0.000000 17 S 4.032800 0.000000 18 O 3.667109 1.497577 0.000000 19 O 4.685646 1.569544 2.530129 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702460 0.076686 1.261260 2 6 0 -0.357342 -0.663106 1.050994 3 6 0 -0.740053 1.296343 -0.605457 4 6 0 -1.897261 1.092481 0.392206 5 1 0 -2.541704 -0.658498 1.248403 6 1 0 -2.858194 0.988983 -0.163759 7 1 0 -0.920983 2.149875 -1.299303 8 1 0 -0.200214 -1.483544 1.809324 9 6 0 0.558627 1.522098 0.175890 10 6 0 0.792133 0.361654 1.176597 11 6 0 1.606604 1.766688 -0.661778 12 6 0 2.042602 -0.215194 1.052047 13 1 0 2.514116 1.186411 -0.635710 14 1 0 1.549969 2.580367 -1.361236 15 1 0 2.379080 -0.654056 0.122447 16 1 0 2.715699 -0.225564 1.888883 17 16 0 -0.404121 -1.241328 -0.455988 18 8 0 0.881062 -1.935398 -0.786610 19 8 0 -0.629678 0.004319 -1.383865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3796119 1.3545711 1.0654277 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 360.5049080880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995355 0.004597 -0.025549 0.092703 Ang= 11.05 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) = 0.238573006117 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0069 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 0.029614452 0.009424571 -0.052553740 2 6 -0.071836270 -0.074834662 0.165526230 3 6 -0.037136413 0.006360207 0.045026793 4 6 0.032427990 0.009877415 -0.057159668 5 1 -0.011656049 -0.021152301 0.030274190 6 1 -0.020972188 0.009197476 0.028700292 7 1 0.004939499 -0.004383373 -0.012717591 8 1 -0.002590938 -0.001180869 0.002305023 9 6 0.059907599 -0.024311013 -0.071526162 10 6 -0.000383160 0.046077587 -0.045964467 11 6 -0.027155867 0.001547667 0.019195747 12 6 -0.002210816 -0.026010681 0.024883580 13 1 0.004240409 0.005573457 0.015469369 14 1 0.005256533 0.005812200 -0.006548844 15 1 0.005518424 0.023038574 0.014245787 16 1 0.006049653 -0.018378173 -0.012657475 17 16 0.091260944 -0.010822991 -0.139567703 18 8 -0.017434830 0.002474981 0.007763776 19 8 -0.047838972 0.061689928 0.045304864 ------------------------------------------------------------------- Cartesian Forces: Max 0.165526230 RMS 0.043304644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122597907 RMS 0.018830511 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= -1.01D-01 DEPred=-1.12D-01 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D-01 1.4210D+00 Trust test= 9.08D-01 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17609954 RMS(Int)= 0.01777785 Iteration 2 RMS(Cart)= 0.02371754 RMS(Int)= 0.00536507 Iteration 3 RMS(Cart)= 0.00029081 RMS(Int)= 0.00536102 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00536102 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00536102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92807 -0.01537 -0.03869 0.00000 -0.03810 2.88997 R2 2.55291 0.01507 0.04135 0.00000 0.04054 2.59345 R3 2.10854 -0.00709 -0.01523 0.00000 -0.01523 2.09331 R4 2.13202 0.00041 0.02724 0.00000 0.02724 2.15926 R5 2.91973 -0.01080 0.07119 0.00000 0.07240 2.99213 R6 3.05150 0.12260 0.33467 0.00000 0.33638 3.38788 R7 2.91289 -0.01270 -0.06903 0.00000 -0.07024 2.84266 R8 2.10658 -0.00598 -0.02368 0.00000 -0.02368 2.08290 R9 2.89569 -0.00099 0.02307 0.00000 0.02278 2.91846 R10 2.85807 -0.02338 -0.05219 0.00000 -0.05429 2.80378 R11 2.10702 -0.00706 -0.01825 0.00000 -0.01825 2.08877 R12 2.92912 -0.00481 0.10232 0.00000 0.10375 3.03287 R13 2.57708 -0.00199 0.08970 0.00000 0.08970 2.66678 R14 2.61298 0.01280 0.16149 0.00000 0.16149 2.77447 R15 2.03616 0.00360 0.02830 0.00000 0.02830 2.06445 R16 2.03048 0.00409 0.01696 0.00000 0.01696 2.04744 R17 2.04403 0.00369 0.04404 0.00000 0.04404 2.08807 R18 2.02955 0.00170 0.01509 0.00000 0.01509 2.04465 R19 2.83001 -0.01781 -0.00916 0.00000 -0.00916 2.82086 R20 2.96601 0.06769 0.17612 0.00000 0.17510 3.14110 A1 1.97892 0.00192 0.01213 0.00000 0.00908 1.98799 A2 1.91432 0.01244 0.06529 0.00000 0.05728 1.97160 A3 1.96012 0.01152 0.07158 0.00000 0.06435 2.02447 A4 1.95723 -0.00097 -0.03119 0.00000 -0.03002 1.92722 A5 1.89458 0.00721 0.03875 0.00000 0.04091 1.93548 A6 1.84674 -0.00599 -0.05685 0.00000 -0.05707 1.78967 A7 1.90082 -0.00225 -0.03371 0.00000 -0.03784 1.86297 A8 1.95079 0.00749 0.06624 0.00000 0.06431 2.01511 A9 1.91231 -0.00558 0.01758 0.00000 0.02190 1.93421 A10 1.96304 0.00118 -0.01962 0.00000 -0.02090 1.94214 A11 1.90257 0.00129 0.05475 0.00000 0.06007 1.96263 A12 1.84930 0.00213 -0.05165 0.00000 -0.05449 1.79481 A13 1.91998 0.00495 0.00469 0.00000 0.00101 1.92099 A14 1.92366 -0.00807 0.01196 0.00000 0.01161 1.93527 A15 1.90334 -0.00166 -0.00049 0.00000 0.00123 1.90457 A16 1.99057 0.00799 0.03545 0.00000 0.02908 2.01964 A17 1.95546 0.01182 0.06225 0.00000 0.05201 2.00746 A18 1.91405 0.00789 0.06469 0.00000 0.05723 1.97129 A19 1.92472 0.00829 0.01411 0.00000 0.00595 1.93067 A20 1.94389 0.01041 0.06650 0.00000 0.04239 1.98628 A21 1.99882 0.01045 0.14896 0.00000 0.13450 2.13332 A22 1.90921 0.00600 -0.01692 0.00000 -0.02019 1.88902 A23 1.97011 0.01593 0.11886 0.00000 0.10555 2.07567 A24 1.97187 0.00223 0.09503 0.00000 0.07862 2.05050 A25 2.13623 0.00527 0.08368 0.00000 0.08309 2.21932 A26 2.08883 0.00359 -0.01114 0.00000 -0.01173 2.07710 A27 2.05779 -0.00901 -0.07321 0.00000 -0.07381 1.98398 A28 2.12704 0.00113 0.06529 0.00000 0.06516 2.19220 A29 2.09511 0.00559 0.00143 0.00000 0.00130 2.09641 A30 2.06096 -0.00677 -0.06687 0.00000 -0.06700 1.99396 A31 1.92530 0.00402 0.02933 0.00000 0.02775 1.95305 A32 1.84594 -0.04414 -0.14343 0.00000 -0.13832 1.70762 A33 1.93974 0.01249 0.03088 0.00000 0.03070 1.97045 A34 1.96514 0.02112 0.09496 0.00000 0.09460 2.05975 D1 3.10733 -0.01247 -0.06740 0.00000 -0.06931 3.03802 D2 1.00648 -0.01387 -0.03194 0.00000 -0.02982 0.97666 D3 -1.04478 -0.00777 -0.04240 0.00000 -0.04399 -1.08878 D4 -0.96921 0.01429 0.08290 0.00000 0.08215 -0.88706 D5 -3.07007 0.01290 0.11836 0.00000 0.12165 -2.94843 D6 1.16185 0.01899 0.10790 0.00000 0.10747 1.26933 D7 -0.00681 0.00119 -0.01545 0.00000 -0.01665 -0.02346 D8 2.18060 0.02830 0.14446 0.00000 0.14540 2.32600 D9 -2.18901 -0.02660 -0.16504 0.00000 -0.16797 -2.35698 D10 -0.00160 0.00051 -0.00512 0.00000 -0.00592 -0.00752 D11 -0.96904 0.01158 0.04042 0.00000 0.03641 -0.93263 D12 3.10266 -0.00811 -0.15115 0.00000 -0.15186 2.95081 D13 -3.10455 0.00970 0.07497 0.00000 0.07193 -3.03262 D14 0.96715 -0.00999 -0.11659 0.00000 -0.11633 0.85081 D15 1.03994 0.00541 0.00349 0.00000 0.00304 1.04298 D16 -1.17155 -0.01427 -0.18808 0.00000 -0.18522 -1.35677 D17 3.10273 -0.00540 -0.00227 0.00000 -0.00011 3.10262 D18 1.00363 0.00367 0.03073 0.00000 0.02905 1.03268 D19 -1.04527 -0.00609 -0.03744 0.00000 -0.03884 -1.08411 D20 3.13881 0.00298 -0.00445 0.00000 -0.00968 3.12914 D21 1.06339 -0.00782 -0.02601 0.00000 -0.02711 1.03629 D22 -1.03570 0.00125 0.00698 0.00000 0.00206 -1.03365 D23 -3.12638 0.00970 0.03147 0.00000 0.03129 -3.09510 D24 0.94764 -0.01885 -0.12382 0.00000 -0.12506 0.82258 D25 -0.99212 0.01769 0.06291 0.00000 0.06133 -0.93079 D26 3.08191 -0.01086 -0.09239 0.00000 -0.09502 2.98689 D27 1.05399 0.01753 0.06298 0.00000 0.06143 1.11542 D28 -1.15517 -0.01101 -0.09232 0.00000 -0.09492 -1.25009 D29 0.94891 -0.01619 -0.07884 0.00000 -0.07652 0.87239 D30 -3.09498 0.01234 0.16847 0.00000 0.16383 -2.93114 D31 3.10893 -0.01061 -0.06438 0.00000 -0.06055 3.04838 D32 -0.93496 0.01793 0.18293 0.00000 0.17980 -0.75515 D33 -1.06263 -0.01853 -0.04708 0.00000 -0.04477 -1.10740 D34 1.17667 0.01001 0.20023 0.00000 0.19558 1.37226 D35 -0.99233 0.00079 -0.00591 0.00000 -0.00589 -0.99822 D36 -3.12054 0.00264 0.04323 0.00000 0.04486 -3.07568 D37 1.05327 0.00261 0.03037 0.00000 0.03548 1.08875 D38 0.01195 -0.00014 0.02234 0.00000 0.02400 0.03595 D39 2.22243 0.02735 0.22836 0.00000 0.22549 2.44792 D40 -2.19696 -0.02959 -0.18068 0.00000 -0.18147 -2.37843 D41 0.01352 -0.00211 0.02535 0.00000 0.02002 0.03354 D42 -2.18250 -0.02717 -0.17798 0.00000 -0.18798 -2.37048 D43 0.98760 -0.02063 -0.12098 0.00000 -0.13102 0.85658 D44 0.01647 0.00152 -0.00324 0.00000 0.00680 0.02327 D45 -3.09662 0.00805 0.05376 0.00000 0.06376 -3.03286 D46 1.15950 0.03491 0.20767 0.00000 0.21918 1.37868 D47 -1.99540 0.03098 0.18105 0.00000 0.19257 -1.80284 D48 -1.01823 0.01210 0.07551 0.00000 0.06399 -0.95424 D49 2.11005 0.00817 0.04889 0.00000 0.03738 2.14743 D50 -0.00887 -0.00267 -0.01954 0.00000 -0.01860 -0.02747 D51 -2.09850 0.01246 0.01594 0.00000 0.01446 -2.08404 Item Value Threshold Converged? Maximum Force 0.122598 0.000450 NO RMS Force 0.018831 0.000300 NO Maximum Displacement 0.766380 0.001800 NO RMS Displacement 0.183265 0.001200 NO Predicted change in Energy=-3.513316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.319841 0.410113 -0.056235 2 6 0 -1.798776 0.251752 -0.063717 3 6 0 -2.655397 2.754566 -0.056205 4 6 0 -3.743101 1.715547 -0.069045 5 1 0 -3.828900 -0.272279 -0.764943 6 1 0 -4.544820 1.939916 -0.796137 7 1 0 -3.075485 3.772948 -0.019905 8 1 0 -1.511773 -0.847503 0.058214 9 6 0 -1.658795 2.550777 1.105851 10 6 0 -1.143874 1.031309 1.148906 11 6 0 -0.792039 3.645283 1.311457 12 6 0 0.273806 0.804747 1.456182 13 1 0 0.284243 3.609220 1.495271 14 1 0 -1.210630 4.642746 1.372545 15 1 0 1.128334 1.252244 0.917237 16 1 0 0.554642 0.180894 2.294406 17 16 0 -1.337178 0.999972 -1.626146 18 8 0 0.142157 1.004916 -1.825629 19 8 0 -1.956706 2.516232 -1.343211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529305 0.000000 3 C 2.436790 2.645361 0.000000 4 C 1.372396 2.433747 1.504269 0.000000 5 H 1.107730 2.210821 3.322832 2.107864 0.000000 6 H 2.094833 3.305616 2.186567 1.105332 2.325365 7 H 3.371897 3.745762 1.102222 2.163568 4.181696 8 H 2.205404 1.142629 3.780988 3.400624 2.525380 9 C 2.948214 2.583215 1.544384 2.534230 4.022298 10 C 2.563802 1.583369 2.589713 2.950859 3.545634 11 C 4.327435 3.797457 2.477091 3.786613 5.374129 12 C 3.918857 2.628971 3.830057 4.392199 4.788066 13 H 5.062695 4.247588 3.432055 4.717265 6.090366 14 H 4.940179 4.657209 2.773789 4.130386 5.965038 15 H 4.630669 3.245185 4.185831 4.991822 5.452345 16 H 4.537585 3.332317 4.738514 5.139227 5.364739 17 S 2.596826 1.792789 2.698336 2.953824 2.927281 18 O 3.933189 2.727419 3.744122 4.322710 4.304135 19 O 2.819606 2.605747 1.483697 2.335766 3.408122 6 7 8 9 10 6 H 0.000000 7 H 2.474164 0.000000 8 H 4.207018 4.878511 0.000000 9 C 3.509965 2.183585 3.559139 0.000000 10 C 4.021840 3.551595 2.203382 1.604924 0.000000 11 C 4.629644 2.646309 4.719510 1.411199 2.642551 12 C 5.438815 4.712410 2.805804 2.627984 1.468184 13 H 5.599731 3.689220 5.015296 2.246630 2.967341 14 H 4.808877 2.484583 5.653406 2.155994 3.618971 15 H 5.966006 4.990419 3.480952 3.080560 2.294649 16 H 6.216923 5.606846 3.213756 3.453739 2.218182 17 S 3.444035 3.645699 2.506136 3.157886 2.781953 18 O 4.888950 4.612577 3.117020 3.771829 3.240746 19 O 2.707354 2.140594 3.671059 2.467357 3.012696 11 12 13 14 15 11 C 0.000000 12 C 3.037371 0.000000 13 H 1.092461 2.804765 0.000000 14 H 1.083458 4.115919 1.821506 0.000000 15 H 3.093522 1.104960 2.569425 4.144100 0.000000 16 H 3.844702 1.081980 3.530602 4.886117 1.836711 17 S 3.990534 3.483407 4.379546 4.719954 3.551223 18 O 4.205422 3.290545 4.222673 5.029132 2.925240 19 O 3.111024 3.967488 3.778023 3.529026 4.027997 16 17 18 19 16 H 0.000000 17 S 4.429514 0.000000 18 O 4.221830 1.492732 0.000000 19 O 4.999293 1.662200 2.630975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144841 1.009545 1.456487 2 6 0 -0.571626 -0.375140 1.151782 3 6 0 0.179243 1.531188 -0.521552 4 6 0 -0.756328 1.980188 0.567453 5 1 0 -2.223394 0.985067 1.707865 6 1 0 -1.571921 2.626839 0.195420 7 1 0 0.480420 2.375208 -1.163280 8 1 0 -0.840838 -1.110096 1.984227 9 6 0 1.429882 0.814985 0.033494 10 6 0 1.009350 -0.328233 1.078476 11 6 0 2.447629 0.621319 -0.924717 12 6 0 1.756163 -1.591624 1.037522 13 1 0 3.035950 -0.284497 -1.088572 14 1 0 2.759694 1.459341 -1.536448 15 1 0 1.894929 -2.228225 0.145099 16 1 0 2.259660 -1.953616 1.924163 17 16 0 -1.273576 -0.741722 -0.456625 18 8 0 -0.796988 -2.053423 -0.986298 19 8 0 -0.642277 0.556444 -1.280721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2798200 1.1815930 0.9613013 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5434136330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.943077 -0.017877 -0.058654 0.326874 Ang= -38.85 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) = 0.162873773920 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0048 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 0.021227864 0.032821571 -0.045757143 2 6 -0.019005536 -0.026733518 0.106087496 3 6 -0.006245630 -0.007533171 0.042574875 4 6 0.017615764 -0.031502457 -0.040649346 5 1 -0.006194983 -0.010756049 0.027531466 6 1 -0.013540011 0.005773442 0.025231658 7 1 0.005199667 0.004250787 -0.012422479 8 1 -0.000669266 0.015143295 -0.006538022 9 6 0.092077203 -0.003166705 -0.052064956 10 6 0.062883342 0.054000403 -0.052268645 11 6 -0.047262209 -0.053024710 0.006303141 12 6 -0.076158857 0.001221497 -0.008214957 13 1 -0.011865159 -0.006803273 0.008058321 14 1 0.003359671 -0.000553949 -0.007694734 15 1 -0.018718576 0.016243982 0.019914419 16 1 -0.001759741 -0.012690252 -0.017133287 17 16 0.042357103 -0.003413065 -0.026800892 18 8 -0.030458575 0.001428544 0.011469048 19 8 -0.012842072 0.025293628 0.022374039 ------------------------------------------------------------------- Cartesian Forces: Max 0.106087496 RMS 0.032844760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095187056 RMS 0.018100430 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 --- 0.00736 0.01426 0.01795 0.02371 0.02481 Eigenvalues --- 0.02712 0.02833 0.02884 0.02887 0.02927 Eigenvalues --- 0.03518 0.05148 0.05752 0.06727 0.07375 Eigenvalues --- 0.07676 0.08504 0.10615 0.10930 0.11691 Eigenvalues --- 0.12506 0.13694 0.14520 0.15397 0.15979 Eigenvalues --- 0.16000 0.16000 0.16060 0.19492 0.20459 Eigenvalues --- 0.20884 0.25205 0.25778 0.27323 0.27716 Eigenvalues --- 0.29632 0.30219 0.31402 0.31502 0.31580 Eigenvalues --- 0.31772 0.37175 0.37230 0.37230 0.37491 Eigenvalues --- 0.38293 0.51900 0.57266 0.64096 0.65661 Eigenvalues --- 0.77274 RFO step: Lambda=-1.05068995D-01 EMin= 7.35888657D-03 Quartic linear search produced a step of 0.16949. Iteration 1 RMS(Cart)= 0.07644859 RMS(Int)= 0.00718399 Iteration 2 RMS(Cart)= 0.00999553 RMS(Int)= 0.00219253 Iteration 3 RMS(Cart)= 0.00009705 RMS(Int)= 0.00219058 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00219058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88997 -0.01804 -0.00646 -0.05147 -0.05757 2.83240 R2 2.59345 -0.01995 0.00687 -0.03454 -0.02779 2.56566 R3 2.09331 -0.00814 -0.00258 -0.01830 -0.02088 2.07243 R4 2.15926 -0.01543 0.00462 -0.03579 -0.03117 2.12809 R5 2.99213 -0.05406 0.01227 -0.13600 -0.12312 2.86902 R6 3.38788 0.01575 0.05701 0.00920 0.06593 3.45381 R7 2.84266 0.00349 -0.01190 0.00705 -0.00530 2.83735 R8 2.08290 0.00154 -0.00401 0.00378 -0.00023 2.08267 R9 2.91846 -0.02099 0.00386 -0.05475 -0.05049 2.86797 R10 2.80378 -0.02189 -0.00920 -0.05054 -0.06023 2.74356 R11 2.08877 -0.00560 -0.00309 -0.01251 -0.01560 2.07317 R12 3.03287 -0.06462 0.01758 -0.16970 -0.15069 2.88218 R13 2.66678 -0.08011 0.01520 -0.11724 -0.10203 2.56475 R14 2.77447 -0.09519 0.02737 -0.14196 -0.11459 2.65987 R15 2.06445 -0.01011 0.00480 -0.02101 -0.01622 2.04824 R16 2.04744 -0.00224 0.00287 -0.00485 -0.00198 2.04546 R17 2.08807 -0.01761 0.00746 -0.03667 -0.02921 2.05887 R18 2.04465 -0.00641 0.00256 -0.01323 -0.01067 2.03398 R19 2.82086 -0.03171 -0.00155 -0.03457 -0.03612 2.78473 R20 3.14110 0.01315 0.02968 0.01855 0.04692 3.18803 A1 1.98799 0.00255 0.00154 0.00827 0.00808 1.99608 A2 1.97160 0.00857 0.00971 0.05427 0.05669 2.02829 A3 2.02447 0.00493 0.01091 0.04767 0.05127 2.07574 A4 1.92722 0.00014 -0.00509 0.00575 -0.00029 1.92692 A5 1.93548 0.00361 0.00693 0.02541 0.03321 1.96869 A6 1.78967 0.00297 -0.00967 -0.00251 -0.01120 1.77847 A7 1.86297 0.00318 -0.00641 0.00755 0.00068 1.86365 A8 2.01511 0.00121 0.01090 0.01932 0.02963 2.04474 A9 1.93421 -0.01104 0.00371 -0.05455 -0.05049 1.88373 A10 1.94214 0.00394 -0.00354 0.02008 0.01526 1.95740 A11 1.96263 -0.00558 0.01018 0.00486 0.01528 1.97791 A12 1.79481 0.01027 -0.00923 0.01288 0.00419 1.79900 A13 1.92099 0.00762 0.00017 0.02558 0.02446 1.94545 A14 1.93527 -0.00859 0.00197 -0.01957 -0.01806 1.91721 A15 1.90457 -0.00835 0.00021 -0.04768 -0.04680 1.85777 A16 2.01964 -0.00441 0.00493 -0.00673 -0.00380 2.01585 A17 2.00746 0.00954 0.00881 0.05393 0.05622 2.06368 A18 1.97129 0.00761 0.00970 0.05160 0.05514 2.02643 A19 1.93067 0.00660 0.00101 0.02390 0.02264 1.95331 A20 1.98628 0.01358 0.00718 0.07317 0.07321 2.05949 A21 2.13332 -0.00973 0.02280 -0.01664 -0.00265 2.13067 A22 1.88902 0.01440 -0.00342 0.04177 0.03837 1.92738 A23 2.07567 0.00964 0.01789 0.05132 0.06451 2.14018 A24 2.05050 -0.01392 0.01333 -0.02578 -0.02023 2.03026 A25 2.21932 -0.01042 0.01408 -0.03837 -0.02443 2.19489 A26 2.07710 0.00702 -0.00199 0.02584 0.02371 2.10081 A27 1.98398 0.00328 -0.01251 0.01139 -0.00126 1.98272 A28 2.19220 -0.01050 0.01104 -0.03912 -0.02824 2.16396 A29 2.09641 0.00506 0.00022 0.01919 0.01925 2.11567 A30 1.99396 0.00532 -0.01136 0.01904 0.00753 2.00149 A31 1.95305 -0.00615 0.00470 -0.03237 -0.02790 1.92515 A32 1.70762 -0.00794 -0.02344 0.00105 -0.02346 1.68416 A33 1.97045 -0.00001 0.00520 -0.01096 -0.00670 1.96375 A34 2.05975 -0.00616 0.01603 -0.02172 -0.00592 2.05383 D1 3.03802 -0.00561 -0.01175 -0.02441 -0.03703 3.00099 D2 0.97666 -0.01190 -0.00505 -0.05331 -0.05909 0.91757 D3 -1.08878 -0.00234 -0.00746 -0.00006 -0.00876 -1.09754 D4 -0.88706 0.01354 0.01392 0.11353 0.12826 -0.75880 D5 -2.94843 0.00725 0.02062 0.08462 0.10621 -2.84222 D6 1.26933 0.01681 0.01822 0.13788 0.15653 1.42586 D7 -0.02346 0.00375 -0.00282 0.00907 0.00592 -0.01754 D8 2.32600 0.02167 0.02464 0.14455 0.17067 2.49667 D9 -2.35698 -0.01764 -0.02847 -0.13556 -0.16600 -2.52298 D10 -0.00752 0.00027 -0.00100 -0.00008 -0.00124 -0.00876 D11 -0.93263 0.00452 0.00617 0.02424 0.03116 -0.90147 D12 2.95081 -0.00097 -0.02574 -0.04018 -0.06773 2.88308 D13 -3.03262 0.00032 0.01219 -0.00194 0.01147 -3.02116 D14 0.85081 -0.00517 -0.01972 -0.06635 -0.08742 0.76339 D15 1.04298 0.00383 0.00052 0.00431 0.00651 1.04949 D16 -1.35677 -0.00166 -0.03139 -0.06010 -0.09238 -1.44915 D17 3.10262 -0.00362 -0.00002 -0.02142 -0.01994 3.08268 D18 1.03268 0.00293 0.00492 0.00270 0.00903 1.04171 D19 -1.08411 -0.00078 -0.00658 -0.00576 -0.01213 -1.09624 D20 3.12914 0.00577 -0.00164 0.01837 0.01684 -3.13721 D21 1.03629 -0.00440 -0.00459 -0.02461 -0.03006 1.00623 D22 -1.03365 0.00215 0.00035 -0.00049 -0.00109 -1.03474 D23 -3.09510 0.00462 0.00530 0.01115 0.01709 -3.07801 D24 0.82258 -0.01393 -0.02120 -0.12331 -0.14528 0.67729 D25 -0.93079 0.01347 0.01040 0.06372 0.07437 -0.85642 D26 2.98689 -0.00508 -0.01610 -0.07074 -0.08800 2.89889 D27 1.11542 0.00698 0.01041 0.01726 0.02866 1.14408 D28 -1.25009 -0.01157 -0.01609 -0.11720 -0.13371 -1.38380 D29 0.87239 -0.00771 -0.01297 -0.05240 -0.06613 0.80626 D30 -2.93114 0.00059 0.02777 0.03577 0.06472 -2.86643 D31 3.04838 -0.00089 -0.01026 -0.00333 -0.01429 3.03409 D32 -0.75515 0.00741 0.03047 0.08484 0.11656 -0.63859 D33 -1.10740 -0.01209 -0.00759 -0.04213 -0.05141 -1.15881 D34 1.37226 -0.00379 0.03315 0.04604 0.07944 1.45170 D35 -0.99822 0.00141 -0.00100 -0.00076 -0.00288 -1.00110 D36 -3.07568 -0.00493 0.00760 -0.02226 -0.01447 -3.09015 D37 1.08875 -0.00343 0.00601 -0.01023 -0.00424 1.08451 D38 0.03595 -0.00095 0.00407 0.00864 0.01320 0.04915 D39 2.44792 0.01565 0.03822 0.10886 0.14432 2.59225 D40 -2.37843 -0.02122 -0.03076 -0.13011 -0.15804 -2.53647 D41 0.03354 -0.00462 0.00339 -0.02990 -0.02692 0.00662 D42 -2.37048 -0.01751 -0.03186 -0.13112 -0.16497 -2.53545 D43 0.85658 -0.01590 -0.02221 -0.11452 -0.13873 0.71785 D44 0.02327 0.00037 0.00115 -0.00808 -0.00492 0.01834 D45 -3.03286 0.00197 0.01081 0.00852 0.02132 -3.01154 D46 1.37868 0.03103 0.03715 0.21883 0.25735 1.63603 D47 -1.80284 0.02738 0.03264 0.19049 0.22451 -1.57833 D48 -0.95424 0.01220 0.01085 0.11673 0.12619 -0.82805 D49 2.14743 0.00855 0.00633 0.08838 0.09335 2.24078 D50 -0.02747 -0.00138 -0.00315 0.00368 0.00039 -0.02708 D51 -2.08404 0.01006 0.00245 0.04448 0.04696 -2.03708 Item Value Threshold Converged? Maximum Force 0.095187 0.000450 NO RMS Force 0.018100 0.000300 NO Maximum Displacement 0.312624 0.001800 NO RMS Displacement 0.082548 0.001200 NO Predicted change in Energy=-7.459038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278866 0.419060 -0.073417 2 6 0 -1.787589 0.269000 -0.063258 3 6 0 -2.634578 2.750895 -0.091758 4 6 0 -3.712233 1.705443 -0.100486 5 1 0 -3.838418 -0.341131 -0.631734 6 1 0 -4.607061 1.939447 -0.690484 7 1 0 -3.046714 3.772175 -0.049829 8 1 0 -1.502412 -0.807049 0.106952 9 6 0 -1.590429 2.528633 0.986973 10 6 0 -1.122430 1.077854 1.035973 11 6 0 -0.768567 3.562096 1.300827 12 6 0 0.210894 0.865178 1.433712 13 1 0 0.271873 3.477845 1.592686 14 1 0 -1.158951 4.569019 1.373771 15 1 0 1.060956 1.417678 1.034763 16 1 0 0.454666 0.171701 2.219943 17 16 0 -1.323215 1.011276 -1.667562 18 8 0 0.142762 1.032484 -1.815923 19 8 0 -1.963819 2.541796 -1.362254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498842 0.000000 3 C 2.419276 2.622596 0.000000 4 C 1.357689 2.401876 1.501462 0.000000 5 H 1.096680 2.213893 3.361760 2.118162 0.000000 6 H 2.111031 3.336649 2.215313 1.097075 2.407343 7 H 3.361224 3.722608 1.102100 2.171834 4.229030 8 H 2.166025 1.126135 3.739018 3.352455 2.493924 9 C 2.902678 2.499560 1.517666 2.522353 3.988635 10 C 2.512960 1.518219 2.521396 2.896979 3.488747 11 C 4.250743 3.707239 2.465631 3.751801 5.328598 12 C 3.827386 2.567154 3.738944 4.295432 4.702996 13 H 4.973913 4.156948 3.437044 4.677750 6.035488 14 H 4.879605 4.577161 2.762395 4.110079 5.942320 15 H 4.589047 3.261797 4.086991 4.914767 5.465755 16 H 4.388615 3.201590 4.641081 5.009971 5.179346 17 S 2.591638 1.827678 2.688700 2.940238 3.037794 18 O 3.888464 2.716799 3.693142 4.272772 4.374804 19 O 2.810063 2.623747 1.451827 2.312682 3.515544 6 7 8 9 10 6 H 0.000000 7 H 2.490786 0.000000 8 H 4.221136 4.835156 0.000000 9 C 3.501582 2.177641 3.450936 0.000000 10 C 3.983171 3.484422 2.135492 1.525183 0.000000 11 C 4.618696 2.656757 4.588387 1.357206 2.523257 12 C 5.373914 4.611240 2.737162 2.492272 1.407544 13 H 5.602101 3.714500 4.869888 2.176249 2.830895 14 H 4.802631 2.495045 5.533977 2.121075 3.507659 15 H 5.947700 4.857257 3.518679 2.875125 2.209673 16 H 6.100541 5.511346 3.041848 3.355258 2.170283 17 S 3.549624 3.634566 2.547021 3.069255 2.711798 18 O 4.964878 4.560455 3.128566 3.619204 3.120269 19 O 2.792996 2.099751 3.685950 2.378752 2.933012 11 12 13 14 15 11 C 0.000000 12 C 2.872346 0.000000 13 H 1.083881 2.618209 0.000000 14 H 1.082411 3.949494 1.812690 0.000000 15 H 2.831338 1.089505 2.275569 3.869608 0.000000 16 H 3.719658 1.076334 3.370081 4.759849 1.823375 17 S 3.952929 3.463052 4.388335 4.683398 3.626568 18 O 4.116259 3.254652 4.197032 4.937174 3.019581 19 O 3.092191 3.918910 3.821804 3.499040 4.019776 16 17 18 19 16 H 0.000000 17 S 4.356425 0.000000 18 O 4.138411 1.473617 0.000000 19 O 4.929357 1.687032 2.630878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167374 0.963230 1.432925 2 6 0 -0.516599 -0.361873 1.173846 3 6 0 0.084759 1.507763 -0.564209 4 6 0 -0.862601 1.924285 0.523636 5 1 0 -2.180209 0.931734 1.852305 6 1 0 -1.648431 2.633005 0.234223 7 1 0 0.343939 2.344876 -1.232561 8 1 0 -0.693165 -1.061698 2.038281 9 6 0 1.326612 0.807412 -0.043998 10 6 0 0.987467 -0.254098 0.997329 11 6 0 2.385763 0.681360 -0.883234 12 6 0 1.839600 -1.373229 1.048279 13 1 0 3.070002 -0.158530 -0.917843 14 1 0 2.673454 1.501575 -1.528287 15 1 0 2.158561 -1.936245 0.171753 16 1 0 2.281024 -1.696561 1.975152 17 16 0 -1.240319 -0.828349 -0.438307 18 8 0 -0.654301 -2.093636 -0.914942 19 8 0 -0.673928 0.509426 -1.296000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3201451 1.2143764 0.9904879 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 354.1105180615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 0.013392 -0.002469 -0.028167 Ang= 3.59 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) = 0.829050821148E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0024 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 0.003043184 0.018843189 -0.036272142 2 6 -0.014130722 -0.032003354 0.071586268 3 6 -0.013834525 -0.000209902 0.029630009 4 6 0.002019389 -0.020021704 -0.029153470 5 1 -0.003599227 -0.007628471 0.021431778 6 1 -0.007623586 0.005178013 0.020889585 7 1 0.002635663 0.004825452 -0.009716159 8 1 0.002053698 0.005043274 -0.009952249 9 6 0.049316467 -0.009160540 -0.032890950 10 6 0.050196149 0.038696028 -0.028604712 11 6 -0.022153830 -0.010518160 0.012350513 12 6 -0.045761576 -0.007283480 -0.001118249 13 1 -0.004937670 -0.003071601 0.006171765 14 1 0.004124809 0.002433478 -0.007191553 15 1 -0.010423971 0.013587878 0.016606580 16 1 0.003330396 -0.014283692 -0.015346837 17 16 0.025275237 -0.001339888 -0.014157433 18 8 -0.016760305 0.001241404 0.005741104 19 8 -0.002769581 0.015672076 -0.000003849 ------------------------------------------------------------------- Cartesian Forces: Max 0.071586268 RMS 0.021179830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048822467 RMS 0.008963384 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= -8.00D-02 DEPred=-7.46D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-01 DXNew= 8.4853D-01 2.2812D+00 Trust test= 1.07D+00 RLast= 7.60D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00695 0.01415 0.01542 0.01943 0.02100 Eigenvalues --- 0.02305 0.02498 0.02885 0.02902 0.02964 Eigenvalues --- 0.03436 0.04895 0.05743 0.06819 0.07288 Eigenvalues --- 0.07673 0.08809 0.10780 0.11791 0.12047 Eigenvalues --- 0.13026 0.14178 0.15131 0.15878 0.15977 Eigenvalues --- 0.16000 0.16055 0.16152 0.20719 0.21068 Eigenvalues --- 0.21468 0.25347 0.25811 0.27198 0.27699 Eigenvalues --- 0.29344 0.30475 0.31391 0.31478 0.31578 Eigenvalues --- 0.31947 0.37183 0.37217 0.37230 0.37494 Eigenvalues --- 0.39801 0.51902 0.53684 0.61188 0.64643 Eigenvalues --- 0.76125 RFO step: Lambda=-3.14332655D-02 EMin= 6.94754077D-03 Quartic linear search produced a step of 1.00053. Iteration 1 RMS(Cart)= 0.08377809 RMS(Int)= 0.04043104 Iteration 2 RMS(Cart)= 0.04376798 RMS(Int)= 0.00638857 Iteration 3 RMS(Cart)= 0.00418721 RMS(Int)= 0.00502999 Iteration 4 RMS(Cart)= 0.00003694 RMS(Int)= 0.00502989 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00502989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83240 0.00076 -0.05760 0.05846 0.00195 2.83435 R2 2.56566 -0.00712 -0.02781 0.00338 -0.02346 2.54220 R3 2.07243 -0.00379 -0.02089 0.00037 -0.02052 2.05190 R4 2.12809 -0.00580 -0.03119 0.00510 -0.02609 2.10200 R5 2.86902 -0.01656 -0.12318 0.04393 -0.07760 2.79142 R6 3.45381 0.01249 0.06597 0.00956 0.07426 3.52807 R7 2.83735 0.00943 -0.00531 0.04912 0.04356 2.88091 R8 2.08267 0.00312 -0.00023 0.01386 0.01363 2.09629 R9 2.86797 0.00203 -0.05052 0.06448 0.01433 2.88230 R10 2.74356 0.00008 -0.06026 0.05392 -0.00709 2.73646 R11 2.07317 -0.00391 -0.01561 -0.00599 -0.02161 2.05157 R12 2.88218 -0.01991 -0.15077 0.05386 -0.09427 2.78791 R13 2.56475 -0.01978 -0.10209 0.04485 -0.05724 2.50751 R14 2.65987 -0.04882 -0.11465 -0.02223 -0.13688 2.52299 R15 2.04824 -0.00284 -0.01622 0.00652 -0.00970 2.03853 R16 2.04546 0.00029 -0.00198 0.00497 0.00299 2.04845 R17 2.05887 -0.00732 -0.02922 0.00138 -0.02784 2.03103 R18 2.03398 -0.00125 -0.01068 0.00662 -0.00405 2.02992 R19 2.78473 -0.01723 -0.03614 -0.00698 -0.04312 2.74161 R20 3.18803 0.01102 0.04695 0.00711 0.05056 3.23859 A1 1.99608 0.00201 0.00809 0.01323 0.01663 2.01271 A2 2.02829 0.00413 0.05672 0.01114 0.04756 2.07585 A3 2.07574 0.00229 0.05130 0.02237 0.05346 2.12920 A4 1.92692 0.00080 -0.00029 0.02822 0.02368 1.95060 A5 1.96869 0.00349 0.03322 0.00693 0.04113 2.00982 A6 1.77847 0.00080 -0.01121 -0.00078 -0.00903 1.76944 A7 1.86365 0.00292 0.00068 0.04126 0.03837 1.90202 A8 2.04474 -0.00003 0.02965 -0.04401 -0.01509 2.02965 A9 1.88373 -0.00806 -0.05051 -0.03519 -0.08525 1.79848 A10 1.95740 0.00110 0.01527 -0.00413 0.00873 1.96614 A11 1.97791 -0.00168 0.01528 -0.00967 0.00618 1.98409 A12 1.79900 0.00612 0.00419 0.02352 0.02981 1.82881 A13 1.94545 0.00343 0.02447 0.00079 0.02319 1.96864 A14 1.91721 -0.00478 -0.01807 -0.01545 -0.03487 1.88235 A15 1.85777 -0.00467 -0.04682 0.00657 -0.03919 1.81858 A16 2.01585 -0.00193 -0.00380 -0.00347 -0.00928 2.00657 A17 2.06368 0.00579 0.05625 0.02826 0.06939 2.13307 A18 2.02643 0.00287 0.05517 0.00286 0.04188 2.06831 A19 1.95331 0.00141 0.02265 -0.01313 0.00638 1.95969 A20 2.05949 0.00608 0.07325 0.00572 0.06616 2.12565 A21 2.13067 -0.00190 -0.00266 0.02895 0.00970 2.14036 A22 1.92738 0.00700 0.03839 0.00660 0.04410 1.97149 A23 2.14018 0.00239 0.06454 -0.00676 0.04407 2.18424 A24 2.03026 -0.00292 -0.02024 0.05090 0.01391 2.04417 A25 2.19489 -0.00576 -0.02444 -0.01048 -0.03524 2.15965 A26 2.10081 0.00593 0.02372 0.02517 0.04857 2.14938 A27 1.98272 -0.00010 -0.00127 -0.00878 -0.01037 1.97235 A28 2.16396 -0.00651 -0.02825 -0.01573 -0.04413 2.11984 A29 2.11567 0.00516 0.01927 0.02435 0.04347 2.15913 A30 2.00149 0.00130 0.00753 -0.00640 0.00098 2.00247 A31 1.92515 -0.00380 -0.02792 -0.00077 -0.02871 1.89644 A32 1.68416 0.00010 -0.02347 0.04060 0.01375 1.69790 A33 1.96375 -0.00074 -0.00670 -0.00379 -0.01111 1.95264 A34 2.05383 -0.00670 -0.00592 -0.03193 -0.03832 2.01551 D1 3.00099 -0.00111 -0.03705 0.04687 0.00890 3.00989 D2 0.91757 -0.00769 -0.05912 -0.02971 -0.09022 0.82735 D3 -1.09754 -0.00025 -0.00876 0.00883 -0.00231 -1.09984 D4 -0.75880 0.01219 0.12833 0.12430 0.25440 -0.50440 D5 -2.84222 0.00561 0.10626 0.04772 0.15528 -2.68694 D6 1.42586 0.01305 0.15662 0.08626 0.24319 1.66905 D7 -0.01754 0.00303 0.00592 0.03000 0.03527 0.01773 D8 2.49667 0.01451 0.17076 0.07392 0.24894 2.74561 D9 -2.52298 -0.01135 -0.16609 -0.04532 -0.21569 -2.73867 D10 -0.00876 0.00013 -0.00124 -0.00140 -0.00202 -0.01078 D11 -0.90147 0.00501 0.03118 0.04071 0.07427 -0.82720 D12 2.88308 -0.00394 -0.06776 -0.05606 -0.12637 2.75671 D13 -3.02116 -0.00009 0.01147 -0.02658 -0.01362 -3.03478 D14 0.76339 -0.00905 -0.08747 -0.12336 -0.21426 0.54913 D15 1.04949 0.00309 0.00652 0.02287 0.03316 1.08265 D16 -1.44915 -0.00586 -0.09243 -0.07390 -0.16748 -1.61663 D17 3.08268 -0.00221 -0.01995 -0.01312 -0.02982 3.05286 D18 1.04171 -0.00023 0.00903 -0.02787 -0.01485 1.02685 D19 -1.09624 -0.00065 -0.01214 -0.00251 -0.01497 -1.11121 D20 -3.13721 0.00133 0.01685 -0.01726 0.00000 -3.13722 D21 1.00623 -0.00317 -0.03007 -0.00581 -0.03822 0.96801 D22 -1.03474 -0.00119 -0.00109 -0.02055 -0.02326 -1.05800 D23 -3.07801 0.00173 0.01710 -0.02637 -0.00818 -3.08618 D24 0.67729 -0.01064 -0.14536 -0.07875 -0.22447 0.45283 D25 -0.85642 0.00596 0.07441 -0.03692 0.03739 -0.81903 D26 2.89889 -0.00640 -0.08805 -0.08929 -0.17890 2.71998 D27 1.14408 0.00326 0.02867 -0.01990 0.01126 1.15534 D28 -1.38380 -0.00910 -0.13379 -0.07227 -0.20503 -1.58883 D29 0.80626 -0.00394 -0.06617 0.03934 -0.02778 0.77848 D30 -2.86643 0.00496 0.06475 0.08541 0.15402 -2.71241 D31 3.03409 -0.00092 -0.01430 0.02635 0.01029 3.04438 D32 -0.63859 0.00798 0.11662 0.07242 0.19209 -0.44651 D33 -1.15881 -0.00768 -0.05143 0.01212 -0.04323 -1.20203 D34 1.45170 0.00121 0.07948 0.05819 0.13857 1.59027 D35 -1.00110 0.00015 -0.00288 -0.00678 -0.01213 -1.01323 D36 -3.09015 -0.00223 -0.01448 -0.00755 -0.02144 -3.11160 D37 1.08451 -0.00089 -0.00424 -0.00378 -0.00885 1.07567 D38 0.04915 -0.00140 0.01321 -0.03881 -0.02623 0.02293 D39 2.59225 0.00879 0.14440 0.02916 0.16813 2.76038 D40 -2.53647 -0.01355 -0.15813 -0.07816 -0.22951 -2.76598 D41 0.00662 -0.00337 -0.02693 -0.01019 -0.03516 -0.02853 D42 -2.53545 -0.01186 -0.16506 -0.04459 -0.21239 -2.74784 D43 0.71785 -0.01280 -0.13880 -0.11327 -0.25483 0.46302 D44 0.01834 -0.00059 -0.00493 -0.00794 -0.01011 0.00824 D45 -3.01154 -0.00154 0.02133 -0.07662 -0.05255 -3.06409 D46 1.63603 0.02558 0.25749 0.23549 0.49392 2.12995 D47 -1.57833 0.02476 0.22463 0.27425 0.49982 -1.07850 D48 -0.82805 0.01271 0.12626 0.14984 0.27516 -0.55289 D49 2.24078 0.01188 0.09340 0.18860 0.28106 2.52183 D50 -0.02708 0.00011 0.00039 0.01631 0.01583 -0.01125 D51 -2.03708 0.00459 0.04698 -0.00238 0.04476 -1.99233 Item Value Threshold Converged? Maximum Force 0.048822 0.000450 NO RMS Force 0.008963 0.000300 NO Maximum Displacement 0.500044 0.001800 NO RMS Displacement 0.115885 0.001200 NO Predicted change in Energy=-6.704196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.259339 0.423151 -0.088159 2 6 0 -1.767963 0.266221 -0.060064 3 6 0 -2.611645 2.755452 -0.166688 4 6 0 -3.703618 1.692250 -0.130249 5 1 0 -3.869240 -0.411239 -0.421053 6 1 0 -4.688880 1.948331 -0.507475 7 1 0 -3.018878 3.787065 -0.144137 8 1 0 -1.467704 -0.791287 0.109623 9 6 0 -1.506372 2.533863 0.860764 10 6 0 -1.064215 1.127321 0.912172 11 6 0 -0.762593 3.534787 1.314245 12 6 0 0.150958 0.889138 1.411308 13 1 0 0.217559 3.405217 1.745759 14 1 0 -1.106512 4.562322 1.344821 15 1 0 0.951927 1.596992 1.299375 16 1 0 0.395150 0.023235 1.998219 17 16 0 -1.288372 1.008286 -1.704732 18 8 0 0.159283 1.046531 -1.792209 19 8 0 -1.953677 2.565765 -1.442624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499872 0.000000 3 C 2.421839 2.630483 0.000000 4 C 1.345276 2.405254 1.524511 0.000000 5 H 1.085820 2.237103 3.416750 2.129945 0.000000 6 H 2.132039 3.400210 2.254437 1.085642 2.499370 7 H 3.372962 3.737405 1.109311 2.203931 4.292500 8 H 2.173461 1.112328 3.736885 3.350345 2.488661 9 C 2.903179 2.461412 1.525250 2.553098 3.987459 10 C 2.512983 1.477158 2.491845 2.893481 3.465952 11 C 4.228801 3.685515 2.493896 3.759141 5.313534 12 C 3.754420 2.497042 3.688520 4.228374 4.605488 13 H 4.934044 4.129962 3.476211 4.672183 5.996861 14 H 4.880658 4.568117 2.795507 4.142234 5.957121 15 H 4.586711 3.319161 4.023732 4.871038 5.498775 16 H 4.227078 2.995768 4.603547 4.910793 4.922059 17 S 2.615416 1.866977 2.677540 2.963143 3.213061 18 O 3.870318 2.706195 3.638788 4.254535 4.498240 19 O 2.851336 2.689584 1.448074 2.355345 3.684500 6 7 8 9 10 6 H 0.000000 7 H 2.510352 0.000000 8 H 4.273441 4.840645 0.000000 9 C 3.513301 2.206358 3.409154 0.000000 10 C 3.978398 3.465650 2.118476 1.475299 0.000000 11 C 4.609907 2.698396 4.545681 1.326915 2.459377 12 C 5.312970 4.567849 2.671755 2.398950 1.335108 13 H 5.592203 3.767232 4.809126 2.124715 2.743470 14 H 4.805966 2.544633 5.506115 2.123404 3.462399 15 H 5.933537 4.758933 3.601944 2.667085 2.106027 16 H 5.985972 5.514679 2.774970 3.348558 2.127969 17 S 3.725663 3.626530 2.561739 2.992770 2.629182 18 O 5.095927 4.508589 3.105097 3.467683 2.969369 19 O 2.955853 2.076607 3.730340 2.346635 2.899194 11 12 13 14 15 11 C 0.000000 12 C 2.800617 0.000000 13 H 1.078745 2.539084 0.000000 14 H 1.083994 3.883031 1.803555 0.000000 15 H 2.587441 1.074774 2.002057 3.610044 0.000000 16 H 3.760211 1.074189 3.396038 4.825477 1.809722 17 S 3.971633 3.434468 4.463070 4.686578 3.793438 18 O 4.085502 3.207393 4.252530 4.878932 3.238701 19 O 3.155632 3.922435 3.947751 3.531824 4.110915 16 17 18 19 16 H 0.000000 17 S 4.185261 0.000000 18 O 3.933206 1.450800 0.000000 19 O 4.880660 1.713788 2.625810 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175175 0.952465 1.433606 2 6 0 -0.492081 -0.361865 1.197947 3 6 0 0.034752 1.490110 -0.594279 4 6 0 -0.903989 1.911900 0.530439 5 1 0 -2.070610 0.976596 2.047300 6 1 0 -1.569601 2.752818 0.361810 7 1 0 0.276566 2.324300 -1.284369 8 1 0 -0.648215 -1.065516 2.045161 9 6 0 1.274633 0.745171 -0.110389 10 6 0 0.953304 -0.274812 0.905922 11 6 0 2.396478 0.721057 -0.818615 12 6 0 1.832194 -1.265900 1.072692 13 1 0 3.153317 -0.040803 -0.716364 14 1 0 2.673621 1.502563 -1.516815 15 1 0 2.425521 -1.632895 0.255125 16 1 0 2.049211 -1.716575 2.023311 17 16 0 -1.223849 -0.868352 -0.443268 18 8 0 -0.571262 -2.085942 -0.886466 19 8 0 -0.707354 0.496489 -1.341885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3306768 1.2247329 1.0060398 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.4608638432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.003550 0.002359 -0.010075 Ang= 1.25 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) = 0.188887017246E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0005 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 0.004792288 0.007067613 -0.019406864 2 6 -0.022997601 -0.026635541 0.026617595 3 6 -0.012582039 -0.001496743 0.016603486 4 6 0.008652214 -0.000190627 -0.017312589 5 1 -0.000200726 -0.004630253 0.013300997 6 1 -0.002146813 0.004339607 0.013272239 7 1 0.002563240 -0.000557641 -0.005813325 8 1 0.001030911 -0.000463290 -0.008598765 9 6 -0.000150809 0.001128391 -0.028916901 10 6 0.005175177 0.020661150 -0.015797465 11 6 -0.005232328 0.018289093 0.013503456 12 6 0.009200419 -0.019511042 0.016582527 13 1 0.000543449 0.000108085 0.005340828 14 1 0.002692209 0.000454928 -0.004440631 15 1 0.001830753 0.008269922 0.014797757 16 1 0.006701631 -0.009718147 -0.012408194 17 16 0.000196454 -0.000246919 -0.007797252 18 8 0.002909435 0.001347848 0.001064572 19 8 -0.002977865 0.001783564 -0.000591471 ------------------------------------------------------------------- Cartesian Forces: Max 0.028916901 RMS 0.011294377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026971768 RMS 0.006118370 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.40D-02 DEPred=-6.70D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 1.4270D+00 3.6991D+00 Trust test= 9.55D-01 RLast= 1.23D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.01182 0.01405 0.01621 0.01758 Eigenvalues --- 0.01930 0.02106 0.02889 0.02896 0.02936 Eigenvalues --- 0.03444 0.04710 0.05248 0.07014 0.07075 Eigenvalues --- 0.07956 0.09061 0.10938 0.12307 0.13541 Eigenvalues --- 0.13838 0.14933 0.15346 0.15899 0.15990 Eigenvalues --- 0.16020 0.16133 0.17717 0.21152 0.22305 Eigenvalues --- 0.23491 0.25303 0.26285 0.27435 0.28407 Eigenvalues --- 0.30084 0.30986 0.31360 0.31544 0.31577 Eigenvalues --- 0.32391 0.37211 0.37229 0.37243 0.37583 Eigenvalues --- 0.39790 0.52028 0.57814 0.63996 0.68973 Eigenvalues --- 0.76334 RFO step: Lambda=-3.15201425D-02 EMin= 6.55457174D-03 Quartic linear search produced a step of 0.59951. Iteration 1 RMS(Cart)= 0.09755316 RMS(Int)= 0.03971511 Iteration 2 RMS(Cart)= 0.04401274 RMS(Int)= 0.00581183 Iteration 3 RMS(Cart)= 0.00421246 RMS(Int)= 0.00418254 Iteration 4 RMS(Cart)= 0.00003795 RMS(Int)= 0.00418241 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00418241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83435 -0.00480 0.00117 -0.03323 -0.03072 2.80363 R2 2.54220 0.00043 -0.01406 -0.00027 -0.01189 2.53032 R3 2.05190 -0.00041 -0.01230 0.00184 -0.01046 2.04144 R4 2.10200 -0.00059 -0.01564 -0.00171 -0.01735 2.08464 R5 2.79142 0.01400 -0.04652 0.06207 0.01671 2.80813 R6 3.52807 0.00755 0.04452 0.00619 0.04985 3.57792 R7 2.88091 -0.00669 0.02611 -0.04551 -0.01857 2.86233 R8 2.09629 -0.00158 0.00817 -0.00955 -0.00138 2.09491 R9 2.88230 -0.00055 0.00859 -0.01974 -0.01156 2.87074 R10 2.73646 0.00185 -0.00425 -0.00479 -0.01010 2.72636 R11 2.05157 -0.00164 -0.01295 -0.00072 -0.01368 2.03789 R12 2.78791 0.01944 -0.05651 0.08682 0.03129 2.81920 R13 2.50751 0.01802 -0.03432 0.03648 0.00217 2.50967 R14 2.52299 0.02697 -0.08206 0.08534 0.00327 2.52626 R15 2.03853 0.00262 -0.00582 0.00710 0.00129 2.03982 R16 2.04845 -0.00055 0.00179 -0.00443 -0.00263 2.04582 R17 2.03103 0.00527 -0.01669 0.01972 0.00303 2.03406 R18 2.02992 0.00258 -0.00243 0.00660 0.00417 2.03410 R19 2.74161 0.00287 -0.02585 0.01293 -0.01292 2.72869 R20 3.23859 0.00596 0.03031 -0.00146 0.02543 3.26402 A1 2.01271 0.00180 0.00997 0.00865 0.01500 2.02771 A2 2.07585 -0.00157 0.02851 -0.00800 0.00200 2.07785 A3 2.12920 0.00186 0.03205 0.02247 0.03652 2.16572 A4 1.95060 0.00128 0.01420 0.01088 0.02189 1.97249 A5 2.00982 0.00043 0.02466 -0.01853 0.00662 2.01644 A6 1.76944 -0.00233 -0.00542 -0.00429 -0.00777 1.76167 A7 1.90202 0.00082 0.02300 0.01782 0.03685 1.93887 A8 2.02965 -0.00010 -0.00904 -0.02343 -0.03331 1.99635 A9 1.79848 -0.00041 -0.05111 0.01373 -0.03623 1.76225 A10 1.96614 0.00038 0.00524 0.00536 0.00941 1.97554 A11 1.98409 0.00212 0.00371 -0.00947 -0.00506 1.97904 A12 1.82881 -0.00207 0.01787 -0.00542 0.01401 1.84283 A13 1.96864 -0.00226 0.01390 -0.00849 0.00438 1.97303 A14 1.88235 -0.00053 -0.02090 -0.00916 -0.03148 1.85087 A15 1.81858 0.00238 -0.02349 0.02935 0.00695 1.82554 A16 2.00657 0.00341 -0.00556 0.01441 0.00800 2.01457 A17 2.13307 0.00122 0.04160 0.01716 0.04459 2.17766 A18 2.06831 -0.00240 0.02511 -0.00700 0.00260 2.07091 A19 1.95969 -0.00087 0.00383 -0.00440 -0.00211 1.95758 A20 2.12565 -0.00627 0.03966 -0.03511 -0.00462 2.12103 A21 2.14036 0.00878 0.00581 0.04634 0.04275 2.18311 A22 1.97149 -0.00505 0.02644 -0.02471 -0.00014 1.97135 A23 2.18424 -0.00724 0.02642 -0.03405 -0.02081 2.16343 A24 2.04417 0.01443 0.00834 0.07649 0.07374 2.11791 A25 2.15965 0.00073 -0.02113 0.00891 -0.01251 2.14713 A26 2.14938 0.00043 0.02912 -0.01120 0.01763 2.16700 A27 1.97235 -0.00113 -0.00622 0.00276 -0.00375 1.96859 A28 2.11984 0.00330 -0.02646 0.03253 0.00605 2.12589 A29 2.15913 0.00053 0.02606 -0.01266 0.01337 2.17251 A30 2.00247 -0.00379 0.00059 -0.01937 -0.01880 1.98367 A31 1.89644 -0.00017 -0.01721 0.00322 -0.01390 1.88254 A32 1.69790 -0.00010 0.00824 0.00079 0.00758 1.70548 A33 1.95264 0.00095 -0.00666 0.00090 -0.00556 1.94708 A34 2.01551 0.00025 -0.02298 0.00897 -0.01422 2.00129 D1 3.00989 0.00152 0.00534 0.03279 0.03906 3.04895 D2 0.82735 -0.00104 -0.05409 0.01415 -0.03872 0.78863 D3 -1.09984 0.00061 -0.00138 0.00776 0.00554 -1.09430 D4 -0.50440 0.00764 0.15251 0.10083 0.25342 -0.25098 D5 -2.68694 0.00508 0.09309 0.08219 0.17563 -2.51131 D6 1.66905 0.00673 0.14580 0.07579 0.21989 1.88895 D7 0.01773 0.00017 0.02115 0.00045 0.02134 0.03907 D8 2.74561 0.00542 0.14924 0.06285 0.21744 2.96305 D9 -2.73867 -0.00535 -0.12931 -0.06263 -0.19664 -2.93531 D10 -0.01078 -0.00010 -0.00121 -0.00022 -0.00054 -0.01132 D11 -0.82720 0.00339 0.04452 0.00419 0.04780 -0.77939 D12 2.75671 -0.00573 -0.07576 -0.06000 -0.13388 2.62283 D13 -3.03478 0.00065 -0.00817 -0.01107 -0.02119 -3.05597 D14 0.54913 -0.00846 -0.12845 -0.07526 -0.20287 0.34625 D15 1.08265 0.00059 0.01988 -0.00052 0.02053 1.10318 D16 -1.61663 -0.00853 -0.10041 -0.06471 -0.16115 -1.77778 D17 3.05286 -0.00177 -0.01788 -0.01331 -0.02914 3.02372 D18 1.02685 -0.00271 -0.00890 -0.01564 -0.02204 1.00481 D19 -1.11121 -0.00188 -0.00897 -0.01545 -0.02500 -1.13621 D20 -3.13722 -0.00282 0.00000 -0.01778 -0.01790 3.12807 D21 0.96801 -0.00121 -0.02291 0.00352 -0.02103 0.94698 D22 -1.05800 -0.00215 -0.01394 0.00119 -0.01394 -1.07193 D23 -3.08618 -0.00097 -0.00490 -0.02046 -0.02568 -3.11187 D24 0.45283 -0.00686 -0.13457 -0.08626 -0.21960 0.23322 D25 -0.81903 -0.00191 0.02241 -0.03621 -0.01536 -0.83439 D26 2.71998 -0.00779 -0.10725 -0.10201 -0.20928 2.51070 D27 1.15534 0.00072 0.00675 -0.00896 -0.00120 1.15414 D28 -1.58883 -0.00517 -0.12292 -0.07475 -0.19512 -1.78396 D29 0.77848 -0.00097 -0.01665 0.02796 0.01294 0.79141 D30 -2.71241 0.00577 0.09234 0.05825 0.15168 -2.56073 D31 3.04438 -0.00058 0.00617 0.01913 0.02577 3.07015 D32 -0.44651 0.00616 0.11516 0.04942 0.16451 -0.28199 D33 -1.20203 -0.00091 -0.02592 0.02155 -0.00544 -1.20748 D34 1.59027 0.00584 0.08307 0.05184 0.13330 1.72357 D35 -1.01323 0.00087 -0.00727 0.00968 0.00096 -1.01227 D36 -3.11160 0.00178 -0.01285 0.01083 -0.00158 -3.11318 D37 1.07567 0.00341 -0.00530 0.00979 0.00476 1.08043 D38 0.02293 -0.00099 -0.01572 -0.01616 -0.03282 -0.00990 D39 2.76038 0.00190 0.10079 0.01480 0.11835 2.87873 D40 -2.76598 -0.00430 -0.13760 -0.02783 -0.16605 -2.93203 D41 -0.02853 -0.00141 -0.02108 0.00312 -0.01488 -0.04341 D42 -2.74784 -0.00641 -0.12733 -0.04197 -0.17153 -2.91937 D43 0.46302 -0.00697 -0.15278 -0.05093 -0.20595 0.25707 D44 0.00824 -0.00133 -0.00606 -0.02099 -0.02481 -0.01657 D45 -3.06409 -0.00188 -0.03150 -0.02996 -0.05923 -3.12332 D46 2.12995 0.01602 0.29611 0.17068 0.46860 2.59856 D47 -1.07850 0.01668 0.29965 0.17978 0.48124 -0.59727 D48 -0.55289 0.01122 0.16496 0.12827 0.29141 -0.26148 D49 2.52183 0.01188 0.16850 0.13736 0.30405 2.82588 D50 -0.01125 0.00124 0.00949 0.00355 0.01251 0.00126 D51 -1.99233 0.00119 0.02683 -0.00074 0.02612 -1.96621 Item Value Threshold Converged? Maximum Force 0.026972 0.000450 NO RMS Force 0.006118 0.000300 NO Maximum Displacement 0.680953 0.001800 NO RMS Displacement 0.122760 0.001200 NO Predicted change in Energy=-3.467995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224839 0.439323 -0.090442 2 6 0 -1.752679 0.255576 -0.080401 3 6 0 -2.582180 2.762251 -0.230797 4 6 0 -3.661992 1.703992 -0.139383 5 1 0 -3.860720 -0.426048 -0.207916 6 1 0 -4.686447 1.994418 -0.309977 7 1 0 -2.983316 3.795679 -0.238914 8 1 0 -1.450279 -0.796740 0.054188 9 6 0 -1.460363 2.567654 0.774894 10 6 0 -1.001870 1.149452 0.839092 11 6 0 -0.822591 3.601133 1.312402 12 6 0 0.152771 0.817707 1.425514 13 1 0 0.097327 3.500357 1.868061 14 1 0 -1.177521 4.623044 1.270638 15 1 0 0.902160 1.554016 1.659720 16 1 0 0.407703 -0.176391 1.750184 17 16 0 -1.287078 0.993860 -1.760564 18 8 0 0.153978 1.036787 -1.841454 19 8 0 -1.956195 2.567332 -1.515948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483617 0.000000 3 C 2.414271 2.644638 0.000000 4 C 1.338987 2.397262 1.514682 0.000000 5 H 1.080284 2.219169 3.435178 2.140389 0.000000 6 H 2.145417 3.418080 2.241378 1.078405 2.559472 7 H 3.368308 3.751256 1.108580 2.201286 4.312051 8 H 2.167448 1.103145 3.745509 3.344070 2.452822 9 C 2.896890 2.482475 1.519130 2.535544 3.961046 10 C 2.511953 1.486000 2.498633 2.888109 3.428039 11 C 4.211390 3.741352 2.486230 3.710663 5.268755 12 C 3.721497 2.492892 3.742269 4.217442 4.508118 13 H 4.923662 4.212793 3.482781 4.624849 5.949157 14 H 4.852584 4.607699 2.773071 4.084314 5.905846 15 H 4.619278 3.429597 4.144214 4.908232 5.485777 16 H 4.118539 2.864417 4.636734 4.865050 4.702756 17 S 2.617582 1.893356 2.672954 2.961880 3.324228 18 O 3.852195 2.710524 3.613586 4.231292 4.574509 19 O 2.858312 2.728815 1.442728 2.355850 3.781335 6 7 8 9 10 6 H 0.000000 7 H 2.479969 0.000000 8 H 4.289051 4.850405 0.000000 9 C 3.451545 2.203460 3.440737 0.000000 10 C 3.951004 3.477175 2.145882 1.491856 0.000000 11 C 4.488098 2.667051 4.617183 1.328061 2.503378 12 C 5.273955 4.633970 2.656453 2.467351 1.336840 13 H 5.467741 3.743917 4.914292 2.119280 2.791732 14 H 4.660534 2.494830 5.561314 2.133165 3.504701 15 H 5.941901 4.871015 3.692934 2.718804 2.112447 16 H 5.908217 5.588636 2.591010 3.459862 2.138888 17 S 3.828972 3.611486 2.554644 2.989215 2.619879 18 O 5.166449 4.474621 3.086895 3.434374 2.921302 19 O 3.039222 2.048079 3.746767 2.343887 2.909869 11 12 13 14 15 11 C 0.000000 12 C 2.951539 0.000000 13 H 1.079426 2.719473 0.000000 14 H 1.082600 4.034136 1.800716 0.000000 15 H 2.699274 1.076377 2.116461 3.727652 0.000000 16 H 3.996869 1.076397 3.691707 5.077153 1.801938 17 S 4.056690 3.500755 4.622339 4.729817 4.099376 18 O 4.180474 3.274305 4.453413 4.931455 3.617391 19 O 3.217664 4.020090 4.066817 3.549274 4.391113 16 17 18 19 16 H 0.000000 17 S 4.070273 0.000000 18 O 3.799478 1.443963 0.000000 19 O 4.876848 1.727243 2.627043 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 -0.925443 1.032158 1.520779 2 6 0 -0.519076 -0.358555 1.201557 3 6 0 0.266233 1.478917 -0.530811 4 6 0 -0.513342 1.978545 0.667896 5 1 0 -1.638829 1.201219 2.314196 6 1 0 -0.853365 3.001926 0.673648 7 1 0 0.614601 2.294589 -1.195843 8 1 0 -0.805384 -1.081868 1.983717 9 6 0 1.366738 0.496661 -0.167747 10 6 0 0.901780 -0.535433 0.803968 11 6 0 2.503644 0.443499 -0.852120 12 6 0 1.605416 -1.650637 1.023878 13 1 0 3.213684 -0.363262 -0.751417 14 1 0 2.834270 1.209501 -1.542011 15 1 0 2.390853 -1.966194 0.358972 16 1 0 1.486437 -2.286440 1.884244 17 16 0 -1.392442 -0.615899 -0.458504 18 8 0 -0.963872 -1.887408 -0.992002 19 8 0 -0.670990 0.704156 -1.307227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3226612 1.1953203 0.9996495 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 354.4452274232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995615 -0.031024 -0.014211 0.087103 Ang= -10.74 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) = -0.162736627728E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001755623 -0.000723337 -0.004268617 2 6 -0.005959670 -0.009259438 0.006309824 3 6 -0.006740822 0.001759682 0.006292263 4 6 0.000735673 0.004186754 -0.006414199 5 1 -0.001110968 -0.003042804 0.005787717 6 1 -0.002014371 0.002058726 0.005885067 7 1 0.000742404 0.000468753 -0.003438594 8 1 0.001471920 -0.002165796 -0.005038376 9 6 0.003340269 -0.007928889 -0.012102263 10 6 0.006865684 0.017543269 -0.003758733 11 6 -0.000899215 0.007050855 0.009237221 12 6 -0.002636402 -0.005739632 0.008474374 13 1 0.000787863 0.000229826 0.003084067 14 1 0.001043645 -0.000485114 -0.002384861 15 1 0.000303734 0.002084151 0.008961528 16 1 0.004078672 -0.002830841 -0.008442242 17 16 -0.008496282 0.001315442 -0.003593419 18 8 0.008997991 0.001235363 -0.000416711 19 8 0.001245498 -0.005756970 -0.004174047 ------------------------------------------------------------------- Cartesian Forces: Max 0.017543269 RMS 0.005490895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010429494 RMS 0.003105477 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.52D-02 DEPred=-3.47D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 2.4000D+00 3.4172D+00 Trust test= 1.01D+00 RLast= 1.14D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.01068 0.01411 0.01433 0.01573 Eigenvalues --- 0.01791 0.01948 0.02887 0.02894 0.02929 Eigenvalues --- 0.03432 0.04661 0.04926 0.07140 0.07280 Eigenvalues --- 0.08096 0.09199 0.10922 0.12493 0.13846 Eigenvalues --- 0.15155 0.15413 0.15776 0.15914 0.15995 Eigenvalues --- 0.16018 0.16162 0.18155 0.21244 0.23507 Eigenvalues --- 0.24471 0.25469 0.26394 0.27445 0.28444 Eigenvalues --- 0.30584 0.31130 0.31457 0.31574 0.31612 Eigenvalues --- 0.32877 0.37211 0.37231 0.37241 0.37592 Eigenvalues --- 0.39385 0.52016 0.58035 0.63541 0.66888 Eigenvalues --- 0.76358 RFO step: Lambda=-8.52782511D-03 EMin= 6.43067567D-03 Quartic linear search produced a step of 0.89825. Iteration 1 RMS(Cart)= 0.11815201 RMS(Int)= 0.04886570 Iteration 2 RMS(Cart)= 0.04774638 RMS(Int)= 0.01073720 Iteration 3 RMS(Cart)= 0.01046399 RMS(Int)= 0.00430957 Iteration 4 RMS(Cart)= 0.00034347 RMS(Int)= 0.00430126 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00430126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80363 0.00369 -0.02759 0.04499 0.01809 2.82172 R2 2.53032 0.00386 -0.01068 0.01693 0.00889 2.53920 R3 2.04144 0.00246 -0.00940 0.01538 0.00598 2.04742 R4 2.08464 0.00185 -0.01559 0.01010 -0.00549 2.07915 R5 2.80813 0.01043 0.01501 0.02221 0.03895 2.84708 R6 3.57792 0.00394 0.04478 -0.01857 0.02588 3.60381 R7 2.86233 -0.00145 -0.01668 0.01467 -0.00033 2.86201 R8 2.09491 0.00019 -0.00124 0.00528 0.00404 2.09895 R9 2.87074 0.00493 -0.01039 0.02806 0.01698 2.88772 R10 2.72636 0.00546 -0.00907 0.02965 0.01857 2.74493 R11 2.03789 0.00154 -0.01228 0.01326 0.00098 2.03887 R12 2.81920 -0.00103 0.02811 -0.05983 -0.03020 2.78900 R13 2.50967 0.00976 0.00195 0.00170 0.00365 2.51332 R14 2.52626 0.00706 0.00294 -0.01972 -0.01678 2.50948 R15 2.03982 0.00224 0.00116 0.00409 0.00525 2.04507 R16 2.04582 -0.00071 -0.00237 -0.00337 -0.00574 2.04008 R17 2.03406 0.00359 0.00272 0.00482 0.00754 2.04160 R18 2.03410 0.00103 0.00375 -0.00091 0.00284 2.03694 R19 2.72869 0.00904 -0.01161 0.01901 0.00741 2.73610 R20 3.26402 -0.00048 0.02284 -0.02198 -0.00341 3.26061 A1 2.02771 -0.00044 0.01348 -0.00909 0.00124 2.02895 A2 2.07785 -0.00051 0.00179 0.00056 -0.01185 2.06600 A3 2.16572 0.00118 0.03281 0.00392 0.02251 2.18824 A4 1.97249 0.00054 0.01966 0.00019 0.01920 1.99169 A5 2.01644 -0.00264 0.00595 -0.05144 -0.04464 1.97180 A6 1.76167 0.00035 -0.00698 0.03317 0.02790 1.78956 A7 1.93887 0.00097 0.03310 0.00296 0.03406 1.97293 A8 1.99635 -0.00147 -0.02992 -0.02691 -0.05896 1.93739 A9 1.76225 0.00221 -0.03254 0.04724 0.01671 1.77897 A10 1.97554 -0.00069 0.00845 -0.00083 0.00684 1.98239 A11 1.97904 -0.00054 -0.00454 -0.03984 -0.04569 1.93334 A12 1.84283 -0.00062 0.01259 0.00881 0.02395 1.86678 A13 1.97303 -0.00002 0.00394 0.00961 0.01369 1.98672 A14 1.85087 0.00031 -0.02827 -0.00626 -0.03648 1.81439 A15 1.82554 0.00181 0.00625 0.03448 0.04288 1.86842 A16 2.01457 0.00018 0.00719 -0.01206 -0.00620 2.00837 A17 2.17766 0.00071 0.04005 0.00590 0.03222 2.20988 A18 2.07091 -0.00050 0.00234 0.00512 -0.00666 2.06425 A19 1.95758 0.00069 -0.00189 0.00532 0.00222 1.95980 A20 2.12103 0.00031 -0.00415 0.02573 0.01302 2.13405 A21 2.18311 -0.00064 0.03840 -0.02527 0.00437 2.18747 A22 1.97135 -0.00097 -0.00012 0.00542 0.00201 1.97336 A23 2.16343 -0.00341 -0.01869 0.00459 -0.02882 2.13461 A24 2.11791 0.00494 0.06623 0.00323 0.05608 2.17399 A25 2.14713 0.00132 -0.01124 0.00733 -0.00415 2.14299 A26 2.16700 -0.00120 0.01583 -0.01492 0.00067 2.16767 A27 1.96859 -0.00011 -0.00337 0.00753 0.00392 1.97251 A28 2.12589 0.00292 0.00544 0.01498 0.02005 2.14593 A29 2.17251 -0.00151 0.01201 -0.01877 -0.00712 2.16539 A30 1.98367 -0.00136 -0.01689 0.00545 -0.01181 1.97186 A31 1.88254 0.00072 -0.01248 0.00796 -0.00464 1.87791 A32 1.70548 -0.00071 0.00681 -0.01278 -0.00637 1.69911 A33 1.94708 -0.00044 -0.00500 -0.00443 -0.00971 1.93737 A34 2.00129 0.00168 -0.01278 0.01960 0.00582 2.00711 D1 3.04895 0.00142 0.03509 0.02257 0.05997 3.10893 D2 0.78863 0.00197 -0.03478 0.06665 0.03460 0.82322 D3 -1.09430 0.00014 0.00498 0.01129 0.01654 -1.07776 D4 -0.25098 0.00301 0.22763 -0.00754 0.21952 -0.03147 D5 -2.51131 0.00357 0.15776 0.03654 0.19414 -2.31717 D6 1.88895 0.00174 0.19752 -0.01881 0.17609 2.06503 D7 0.03907 -0.00065 0.01917 -0.01976 -0.00018 0.03889 D8 2.96305 0.00131 0.19532 -0.02494 0.17672 3.13978 D9 -2.93531 -0.00215 -0.17663 0.01246 -0.16869 -3.10400 D10 -0.01132 -0.00020 -0.00048 0.00728 0.00821 -0.00311 D11 -0.77939 -0.00140 0.04294 -0.05350 -0.01353 -0.79292 D12 2.62283 -0.00452 -0.12026 -0.10940 -0.22312 2.39970 D13 -3.05597 -0.00069 -0.01903 -0.00960 -0.03200 -3.08797 D14 0.34625 -0.00381 -0.18223 -0.06551 -0.24159 0.10466 D15 1.10318 -0.00069 0.01844 -0.00660 0.01151 1.11469 D16 -1.77778 -0.00381 -0.14475 -0.06251 -0.19809 -1.97587 D17 3.02372 -0.00137 -0.02617 -0.01468 -0.03927 2.98446 D18 1.00481 -0.00081 -0.01980 -0.00686 -0.02465 0.98016 D19 -1.13621 -0.00124 -0.02245 -0.00646 -0.02875 -1.16496 D20 3.12807 -0.00068 -0.01608 0.00136 -0.01414 3.11393 D21 0.94698 0.00062 -0.01889 0.01396 -0.00643 0.94055 D22 -1.07193 0.00118 -0.01252 0.02178 0.00819 -1.06375 D23 -3.11187 -0.00110 -0.02307 -0.01651 -0.04019 3.13113 D24 0.23322 -0.00308 -0.19726 -0.01194 -0.20659 0.02663 D25 -0.83439 -0.00228 -0.01380 -0.04066 -0.05616 -0.89055 D26 2.51070 -0.00426 -0.18799 -0.03609 -0.22256 2.28813 D27 1.15414 -0.00075 -0.00108 -0.01391 -0.01434 1.13981 D28 -1.78396 -0.00273 -0.17527 -0.00934 -0.18074 -1.96469 D29 0.79141 0.00263 0.01162 0.06309 0.07702 0.86844 D30 -2.56073 0.00426 0.13625 0.08748 0.22531 -2.33542 D31 3.07015 0.00113 0.02315 0.03382 0.05748 3.12763 D32 -0.28199 0.00276 0.14777 0.05821 0.20577 -0.07622 D33 -1.20748 0.00256 -0.00489 0.05137 0.04657 -1.16091 D34 1.72357 0.00419 0.11974 0.07576 0.19485 1.91842 D35 -1.01227 -0.00079 0.00086 -0.00643 -0.00661 -1.01888 D36 -3.11318 0.00015 -0.00142 -0.00677 -0.00793 -3.12110 D37 1.08043 -0.00084 0.00428 -0.03136 -0.02631 1.05412 D38 -0.00990 0.00008 -0.02948 -0.00553 -0.03572 -0.04562 D39 2.87873 0.00173 0.10631 0.04895 0.16486 3.04359 D40 -2.93203 -0.00177 -0.14916 -0.03847 -0.19064 -3.12268 D41 -0.04341 -0.00012 -0.01336 0.01601 0.00994 -0.03347 D42 -2.91937 -0.00287 -0.15408 -0.02459 -0.18053 -3.09990 D43 0.25707 -0.00313 -0.18500 -0.02234 -0.20921 0.04786 D44 -0.01657 -0.00083 -0.02228 0.00805 -0.01237 -0.02894 D45 -3.12332 -0.00109 -0.05320 0.01029 -0.04105 3.11882 D46 2.59856 0.00827 0.42092 0.08323 0.50648 3.10504 D47 -0.59727 0.00939 0.43227 0.12342 0.55802 -0.03925 D48 -0.26148 0.00587 0.26176 0.02251 0.28195 0.02047 D49 2.82588 0.00700 0.27311 0.06270 0.33348 -3.12382 D50 0.00126 0.00033 0.01124 0.00217 0.01311 0.01437 D51 -1.96621 0.00001 0.02346 0.00084 0.02426 -1.94195 Item Value Threshold Converged? Maximum Force 0.010429 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.798456 0.001800 NO RMS Displacement 0.150788 0.001200 NO Predicted change in Energy=-1.501654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184358 0.462504 -0.042696 2 6 0 -1.707627 0.263030 -0.138018 3 6 0 -2.536376 2.768961 -0.333008 4 6 0 -3.618328 1.732226 -0.113243 5 1 0 -3.815111 -0.410224 0.077126 6 1 0 -4.643283 2.065643 -0.064531 7 1 0 -2.923254 3.808097 -0.397925 8 1 0 -1.388669 -0.785735 -0.043765 9 6 0 -1.404351 2.593665 0.678389 10 6 0 -0.929301 1.198199 0.750543 11 6 0 -0.881013 3.619700 1.343406 12 6 0 0.112667 0.793250 1.467344 13 1 0 -0.054395 3.510511 2.033295 14 1 0 -1.230742 4.637750 1.261430 15 1 0 0.698230 1.461239 2.082245 16 1 0 0.462397 -0.225750 1.501919 17 16 0 -1.308994 0.945392 -1.873622 18 8 0 0.132130 1.003210 -2.000833 19 8 0 -1.973753 2.521732 -1.649157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493188 0.000000 3 C 2.413277 2.646608 0.000000 4 C 1.343689 2.410380 1.514509 0.000000 5 H 1.083449 2.222847 3.451172 2.159874 0.000000 6 H 2.167716 3.445706 2.237363 1.078921 2.614546 7 H 3.374515 3.756700 1.110717 2.207580 4.337662 8 H 2.186916 1.100240 3.746566 3.363976 2.458301 9 C 2.868839 2.488043 1.528114 2.504088 3.898286 10 C 2.501152 1.506611 2.494808 2.874401 3.371708 11 C 4.146633 3.761003 2.504864 3.630053 5.143217 12 C 3.641426 2.484309 3.763260 4.159358 4.336876 13 H 4.837018 4.241923 3.508491 4.524549 5.774230 14 H 4.790619 4.617797 2.781956 4.004043 5.793408 15 H 4.537327 3.486176 4.243378 4.850390 5.281394 16 H 4.019745 2.763567 4.618213 4.805699 4.512332 17 S 2.665044 1.907052 2.684281 3.008499 3.453076 18 O 3.889184 2.720781 3.608385 4.261502 4.679361 19 O 2.878663 2.730585 1.452555 2.384739 3.868723 6 7 8 9 10 6 H 0.000000 7 H 2.470991 0.000000 8 H 4.327043 4.856302 0.000000 9 C 3.364732 2.222693 3.455734 0.000000 10 C 3.900060 3.479425 2.185850 1.475874 0.000000 11 C 4.307210 2.690442 4.646485 1.329992 2.493489 12 C 5.156033 4.667477 2.651538 2.482999 1.327961 13 H 5.248467 3.772233 4.955017 2.121027 2.785264 14 H 4.474298 2.511251 5.580562 2.132688 3.490327 15 H 5.788412 4.977362 3.731482 2.770207 2.119310 16 H 5.811386 5.598568 2.475716 3.480237 2.128149 17 S 3.955408 3.602582 2.520224 3.039516 2.663517 18 O 5.261425 4.446580 3.056677 3.473982 2.955458 19 O 3.137746 2.030238 3.722761 2.397262 2.932777 11 12 13 14 15 11 C 0.000000 12 C 2.998596 0.000000 13 H 1.082204 2.780596 0.000000 14 H 1.079563 4.077662 1.802842 0.000000 15 H 2.774680 1.080369 2.183657 3.805903 0.000000 16 H 4.076440 1.077900 3.809078 5.155404 1.799535 17 S 4.205278 3.634050 4.839200 4.844397 4.465863 18 O 4.365365 3.474581 4.753477 5.070469 4.147504 19 O 3.369725 4.129573 4.268732 3.674386 4.710361 16 17 18 19 16 H 0.000000 17 S 3.987941 0.000000 18 O 3.726753 1.447883 0.000000 19 O 4.838674 1.725438 2.619986 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 -0.474034 1.068192 1.653389 2 6 0 -0.468877 -0.354471 1.199944 3 6 0 0.470931 1.402639 -0.541854 4 6 0 0.024875 1.968924 0.790097 5 1 0 -0.871053 1.293997 2.635860 6 1 0 0.100487 3.034187 0.943614 7 1 0 0.869058 2.169474 -1.239816 8 1 0 -0.854721 -1.065396 1.945757 9 6 0 1.403531 0.209321 -0.338426 10 6 0 0.850317 -0.778408 0.608437 11 6 0 2.541211 0.073923 -1.013874 12 6 0 1.405391 -1.953596 0.881028 13 1 0 3.189166 -0.785871 -0.903986 14 1 0 2.918995 0.799950 -1.717878 15 1 0 2.334232 -2.281821 0.437497 16 1 0 0.986084 -2.675888 1.562456 17 16 0 -1.592645 -0.302134 -0.339944 18 8 0 -1.495104 -1.588693 -0.996920 19 8 0 -0.718647 0.904490 -1.210187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3445066 1.1347211 0.9707409 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 352.7751450624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993536 -0.025607 -0.050307 0.098488 Ang= -13.04 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) = -0.308975882830E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002320017 0.002003674 0.002954082 2 6 -0.001207312 0.005186914 -0.008857218 3 6 0.001146840 0.001740155 -0.003509310 4 6 0.003975960 -0.000966022 0.000270921 5 1 -0.000185356 0.000400821 0.000111550 6 1 -0.000491884 -0.000996165 0.000407274 7 1 0.001310498 -0.000745154 -0.001150986 8 1 0.000295592 -0.000935380 -0.000872148 9 6 -0.005187992 0.001108768 -0.006240634 10 6 -0.008265498 -0.002830579 -0.004643057 11 6 0.000548924 0.003146608 0.004313088 12 6 0.007260673 -0.003328358 0.007949143 13 1 0.000489569 0.000703524 0.000502685 14 1 -0.000214004 0.000453918 -0.000695497 15 1 0.001395179 0.000048158 0.000498053 16 1 0.000689690 -0.001095362 -0.000277467 17 16 -0.009169178 0.002998952 0.004162071 18 8 0.005705364 0.000322761 -0.000069095 19 8 -0.000417083 -0.007217234 0.005146545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009169178 RMS 0.003538206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013076952 RMS 0.002100115 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.46D-02 DEPred=-1.50D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 4.0363D+00 3.7167D+00 Trust test= 9.74D-01 RLast= 1.24D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00634 0.01024 0.01345 0.01419 0.01472 Eigenvalues --- 0.01795 0.02014 0.02888 0.02893 0.02926 Eigenvalues --- 0.03345 0.04798 0.04886 0.07172 0.07825 Eigenvalues --- 0.07983 0.09228 0.10627 0.12323 0.13592 Eigenvalues --- 0.15117 0.15867 0.15947 0.15995 0.16003 Eigenvalues --- 0.16027 0.16160 0.18404 0.21094 0.24458 Eigenvalues --- 0.25063 0.25458 0.26466 0.27498 0.28495 Eigenvalues --- 0.30672 0.31251 0.31447 0.31575 0.31673 Eigenvalues --- 0.33127 0.37211 0.37236 0.37241 0.37636 Eigenvalues --- 0.39785 0.52131 0.58406 0.63111 0.66414 Eigenvalues --- 0.76176 RFO step: Lambda=-1.94757694D-03 EMin= 6.33656504D-03 Quartic linear search produced a step of 0.06607. Iteration 1 RMS(Cart)= 0.03566088 RMS(Int)= 0.00060147 Iteration 2 RMS(Cart)= 0.00084950 RMS(Int)= 0.00024038 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82172 -0.00339 0.00119 -0.00901 -0.00788 2.81383 R2 2.53920 -0.00322 0.00059 -0.00473 -0.00400 2.53521 R3 2.04742 -0.00020 0.00040 0.00108 0.00147 2.04890 R4 2.07915 0.00090 -0.00036 0.00279 0.00242 2.08157 R5 2.84708 -0.00024 0.00257 -0.00241 0.00016 2.84724 R6 3.60381 -0.00474 0.00171 -0.02755 -0.02592 3.57788 R7 2.86201 -0.00203 -0.00002 -0.00016 0.00002 2.86202 R8 2.09895 -0.00109 0.00027 -0.00232 -0.00205 2.09690 R9 2.88772 -0.00271 0.00112 -0.00679 -0.00551 2.88221 R10 2.74493 -0.00494 0.00123 -0.01465 -0.01355 2.73138 R11 2.03887 0.00018 0.00006 0.00262 0.00269 2.04155 R12 2.78900 0.00535 -0.00200 0.01824 0.01646 2.80546 R13 2.51332 0.00571 0.00024 0.00815 0.00839 2.52171 R14 2.50948 0.01308 -0.00111 0.01941 0.01831 2.52779 R15 2.04507 0.00062 0.00035 0.00054 0.00088 2.04595 R16 2.04008 0.00055 -0.00038 0.00068 0.00030 2.04038 R17 2.04160 0.00107 0.00050 0.00130 0.00179 2.04339 R18 2.03694 0.00125 0.00019 0.00268 0.00287 2.03980 R19 2.73610 0.00570 0.00049 0.01019 0.01068 2.74678 R20 3.26061 -0.00500 -0.00023 -0.02213 -0.02271 3.23789 A1 2.02895 0.00069 0.00008 0.00007 -0.00030 2.02865 A2 2.06600 0.00005 -0.00078 0.00369 0.00273 2.06872 A3 2.18824 -0.00074 0.00149 -0.00376 -0.00246 2.18578 A4 1.99169 0.00021 0.00127 0.00278 0.00415 1.99583 A5 1.97180 -0.00126 -0.00295 -0.02843 -0.03186 1.93994 A6 1.78956 -0.00001 0.00184 0.01638 0.01860 1.80816 A7 1.97293 -0.00042 0.00225 0.00148 0.00376 1.97669 A8 1.93739 -0.00014 -0.00390 -0.01174 -0.01595 1.92144 A9 1.77897 0.00189 0.00110 0.02341 0.02495 1.80392 A10 1.98239 0.00110 0.00045 0.01486 0.01539 1.99777 A11 1.93334 -0.00119 -0.00302 -0.02252 -0.02576 1.90758 A12 1.86678 -0.00111 0.00158 0.00265 0.00449 1.87127 A13 1.98672 -0.00039 0.00090 0.00481 0.00582 1.99254 A14 1.81439 0.00042 -0.00241 -0.00861 -0.01126 1.80313 A15 1.86842 0.00126 0.00283 0.00989 0.01294 1.88135 A16 2.00837 0.00071 -0.00041 0.00349 0.00279 2.01116 A17 2.20988 -0.00157 0.00213 -0.00974 -0.00801 2.20187 A18 2.06425 0.00083 -0.00044 0.00661 0.00577 2.07002 A19 1.95980 -0.00053 0.00015 0.00170 0.00144 1.96124 A20 2.13405 -0.00130 0.00086 -0.00431 -0.00425 2.12980 A21 2.18747 0.00183 0.00029 0.00514 0.00462 2.19210 A22 1.97336 -0.00181 0.00013 -0.00677 -0.00708 1.96628 A23 2.13461 -0.00010 -0.00190 -0.00023 -0.00270 2.13191 A24 2.17399 0.00189 0.00370 0.00745 0.01064 2.18462 A25 2.14299 0.00137 -0.00027 0.00489 0.00456 2.14755 A26 2.16767 -0.00117 0.00004 -0.00825 -0.00826 2.15941 A27 1.97251 -0.00020 0.00026 0.00344 0.00364 1.97616 A28 2.14593 0.00122 0.00132 0.00445 0.00565 2.15159 A29 2.16539 -0.00058 -0.00047 -0.00526 -0.00585 2.15954 A30 1.97186 -0.00064 -0.00078 0.00086 -0.00004 1.97182 A31 1.87791 -0.00035 -0.00031 -0.00301 -0.00328 1.87463 A32 1.69911 -0.00017 -0.00042 0.00107 0.00043 1.69954 A33 1.93737 0.00038 -0.00064 -0.00016 -0.00082 1.93655 A34 2.00711 0.00229 0.00038 0.01133 0.01159 2.01870 D1 3.10893 0.00111 0.00396 0.01955 0.02359 3.13251 D2 0.82322 0.00273 0.00229 0.04207 0.04423 0.86746 D3 -1.07776 0.00104 0.00109 0.01735 0.01851 -1.05925 D4 -0.03147 -0.00013 0.01450 0.01640 0.03089 -0.00057 D5 -2.31717 0.00149 0.01283 0.03892 0.05154 -2.26563 D6 2.06503 -0.00020 0.01163 0.01420 0.02582 2.09085 D7 0.03889 -0.00048 -0.00001 -0.00988 -0.00994 0.02895 D8 3.13978 -0.00136 0.01168 0.00091 0.01266 -3.13074 D9 -3.10400 0.00086 -0.01115 -0.00648 -0.01779 -3.12179 D10 -0.00311 -0.00002 0.00054 0.00431 0.00481 0.00170 D11 -0.79292 -0.00189 -0.00089 -0.04579 -0.04642 -0.83934 D12 2.39970 -0.00154 -0.01474 -0.05538 -0.06947 2.33023 D13 -3.08797 -0.00060 -0.00211 -0.02439 -0.02647 -3.11444 D14 0.10466 -0.00026 -0.01596 -0.03397 -0.04953 0.05513 D15 1.11469 -0.00138 0.00076 -0.02532 -0.02460 1.09009 D16 -1.97587 -0.00104 -0.01309 -0.03491 -0.04766 -2.02353 D17 2.98446 -0.00057 -0.00259 -0.01215 -0.01465 2.96981 D18 0.98016 -0.00081 -0.00163 -0.01154 -0.01298 0.96718 D19 -1.16496 -0.00040 -0.00190 -0.00505 -0.00692 -1.17188 D20 3.11393 -0.00064 -0.00093 -0.00445 -0.00525 3.10868 D21 0.94055 0.00013 -0.00042 0.00451 0.00400 0.94454 D22 -1.06375 -0.00011 0.00054 0.00511 0.00566 -1.05809 D23 3.13113 -0.00117 -0.00266 -0.01373 -0.01631 3.11482 D24 0.02663 -0.00031 -0.01365 -0.02316 -0.03676 -0.01013 D25 -0.89055 -0.00183 -0.00371 -0.01422 -0.01799 -0.90854 D26 2.28813 -0.00096 -0.01470 -0.02365 -0.03844 2.24970 D27 1.13981 -0.00159 -0.00095 -0.01279 -0.01364 1.12617 D28 -1.96469 -0.00072 -0.01194 -0.02222 -0.03409 -1.99878 D29 0.86844 0.00065 0.00509 0.00339 0.00838 0.87682 D30 -2.33542 0.00082 0.01489 0.04594 0.06078 -2.27464 D31 3.12763 0.00079 0.00380 0.00821 0.01187 3.13950 D32 -0.07622 0.00096 0.01359 0.05076 0.06428 -0.01195 D33 -1.16091 0.00188 0.00308 0.00647 0.00942 -1.15149 D34 1.91842 0.00204 0.01287 0.04902 0.06182 1.98025 D35 -1.01888 0.00130 -0.00044 0.00803 0.00752 -1.01136 D36 -3.12110 0.00034 -0.00052 -0.00593 -0.00653 -3.12764 D37 1.05412 -0.00001 -0.00174 -0.01177 -0.01356 1.04056 D38 -0.04562 0.00043 -0.00236 0.02205 0.01976 -0.02586 D39 3.04359 0.00001 0.01089 0.03161 0.04316 3.08675 D40 -3.12268 0.00040 -0.01260 -0.02164 -0.03450 3.12601 D41 -0.03347 -0.00003 0.00066 -0.01208 -0.01110 -0.04456 D42 -3.09990 0.00000 -0.01193 -0.01571 -0.02776 -3.12766 D43 0.04786 -0.00043 -0.01382 -0.03371 -0.04764 0.00022 D44 -0.02894 0.00009 -0.00082 0.03236 0.03166 0.00272 D45 3.11882 -0.00034 -0.00271 0.01437 0.01178 3.13060 D46 3.10504 -0.00065 0.03346 -0.02559 0.00804 3.11308 D47 -0.03925 0.00012 0.03687 -0.00140 0.03563 -0.00362 D48 0.02047 -0.00015 0.01863 -0.03585 -0.01739 0.00307 D49 -3.12382 0.00062 0.02203 -0.01166 0.01020 -3.11362 D50 0.01437 0.00018 0.00087 0.00508 0.00595 0.02031 D51 -1.94195 0.00054 0.00160 0.00798 0.00963 -1.93232 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.128465 0.001800 NO RMS Displacement 0.035982 0.001200 NO Predicted change in Energy=-1.066890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.159018 0.472687 -0.020338 2 6 0 -1.691277 0.271115 -0.169575 3 6 0 -2.522038 2.776002 -0.359177 4 6 0 -3.594142 1.739585 -0.094227 5 1 0 -3.786795 -0.395689 0.145107 6 1 0 -4.618869 2.068188 0.001152 7 1 0 -2.899360 3.816024 -0.444421 8 1 0 -1.367097 -0.778972 -0.094916 9 6 0 -1.392607 2.602430 0.651016 10 6 0 -0.920575 1.197393 0.734946 11 6 0 -0.905240 3.628715 1.350960 12 6 0 0.096045 0.770053 1.492023 13 1 0 -0.095824 3.526562 2.062710 14 1 0 -1.265653 4.642312 1.258618 15 1 0 0.677693 1.423178 2.127918 16 1 0 0.435989 -0.254145 1.516510 17 16 0 -1.323245 0.943868 -1.900664 18 8 0 0.121776 1.005670 -2.045057 19 8 0 -1.983895 2.508423 -1.673688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489016 0.000000 3 C 2.413673 2.645860 0.000000 4 C 1.341575 2.404782 1.514518 0.000000 5 H 1.084229 2.221451 3.451599 2.157265 0.000000 6 H 2.162695 3.439391 2.242217 1.080344 2.604566 7 H 3.380114 3.755181 1.109632 2.217421 4.344377 8 H 2.187052 1.101521 3.747208 3.361973 2.461596 9 C 2.847232 2.489499 1.525200 2.479243 3.869987 10 C 2.471088 1.506695 2.500759 2.851220 3.331821 11 C 4.113452 3.768734 2.503143 3.589926 5.094435 12 C 3.601541 2.490857 3.782213 4.132029 4.271953 13 H 4.800875 4.257524 3.509330 4.481506 5.717038 14 H 4.754612 4.618253 2.771079 3.959529 5.742606 15 H 4.498754 3.495389 4.272477 4.825621 5.212626 16 H 3.976715 2.764786 4.631405 4.776126 4.442148 17 S 2.669776 1.893334 2.677686 3.008879 3.471119 18 O 3.891936 2.710012 3.600836 4.260565 4.694417 19 O 2.873797 2.711740 1.445385 2.383004 3.871994 6 7 8 9 10 6 H 0.000000 7 H 2.492023 0.000000 8 H 4.323144 4.856333 0.000000 9 C 3.334142 2.223308 3.462795 0.000000 10 C 3.869640 3.487653 2.189537 1.484583 0.000000 11 C 4.248325 2.689794 4.661714 1.334432 2.508194 12 C 5.112559 4.690438 2.656810 2.506189 1.337648 13 H 5.180233 3.772176 4.980875 2.128038 2.805032 14 H 4.410373 2.500418 5.588620 2.132233 3.501540 15 H 5.743931 5.013776 3.737864 2.803215 2.132091 16 H 5.765512 5.615699 2.474522 3.500409 2.134964 17 S 3.967636 3.585256 2.496162 3.044127 2.678219 18 O 5.271587 4.425764 3.033931 3.480202 2.975175 19 O 3.153091 2.014694 3.698639 2.400565 2.941253 11 12 13 14 15 11 C 0.000000 12 C 3.032230 0.000000 13 H 1.082672 2.821496 0.000000 14 H 1.079724 4.111337 1.805537 0.000000 15 H 2.823780 1.081318 2.242054 3.859418 0.000000 16 H 4.111314 1.079418 3.856799 5.190124 1.801569 17 S 4.237474 3.681701 4.887249 4.864449 4.523601 18 O 4.412262 3.545012 4.824520 5.105329 4.230493 19 O 3.401036 4.167711 4.308375 3.696995 4.765923 16 17 18 19 16 H 0.000000 17 S 4.025819 0.000000 18 O 3.790860 1.453532 0.000000 19 O 4.864667 1.713420 2.613433 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 -0.368427 0.991866 1.701326 2 6 0 -0.458889 -0.398265 1.175475 3 6 0 0.483050 1.401675 -0.519678 4 6 0 0.125878 1.912966 0.860458 5 1 0 -0.692236 1.182918 2.718282 6 1 0 0.270178 2.961521 1.076913 7 1 0 0.865432 2.179096 -1.212992 8 1 0 -0.860218 -1.130453 1.893935 9 6 0 1.390454 0.183027 -0.386459 10 6 0 0.843017 -0.829235 0.551425 11 6 0 2.534229 0.074748 -1.065255 12 6 0 1.398181 -2.018008 0.812027 13 1 0 3.184346 -0.787968 -0.992815 14 1 0 2.899455 0.826965 -1.748324 15 1 0 2.318040 -2.356191 0.355145 16 1 0 0.966594 -2.747539 1.480353 17 16 0 -1.623426 -0.237917 -0.308727 18 8 0 -1.587163 -1.500313 -1.028306 19 8 0 -0.745552 0.971023 -1.147542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3551114 1.1200850 0.9665759 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 352.6152256719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 -0.019628 -0.013788 0.013439 Ang= -3.15 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) = -0.321029712314E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134178 -0.001215912 0.001576289 2 6 0.001295184 0.003023364 -0.005476413 3 6 0.000246602 0.000881412 -0.001884754 4 6 -0.000183163 0.001973057 0.000620120 5 1 -0.000086610 0.000377266 -0.000254334 6 1 0.000137866 -0.000525782 -0.000161483 7 1 0.000123466 -0.000358708 -0.000099510 8 1 0.000216696 -0.000960488 0.000047999 9 6 0.000337923 0.000071496 0.001698372 10 6 0.002414919 -0.000768342 0.001968589 11 6 0.000211045 -0.002076479 -0.000233215 12 6 -0.001509965 0.002105167 -0.000936119 13 1 -0.000248100 0.000354199 0.000030284 14 1 -0.000147992 0.000373886 -0.000121168 15 1 -0.000169723 -0.000239830 -0.000151681 16 1 -0.000350369 -0.000144843 0.000170393 17 16 -0.002454942 0.001266245 0.001592316 18 8 0.001320805 0.000081811 0.000276902 19 8 -0.000019463 -0.004217520 0.001337413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005476413 RMS 0.001413829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611734 RMS 0.000658917 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 Update second derivatives using D2CorX and points 7 8 DE= -1.21D-03 DEPred=-1.07D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D+00 6.9926D-01 Trust test= 1.13D+00 RLast= 2.33D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.00986 0.01271 0.01411 0.01512 Eigenvalues --- 0.01831 0.01996 0.02882 0.02895 0.02948 Eigenvalues --- 0.03292 0.04787 0.04968 0.06989 0.07288 Eigenvalues --- 0.07864 0.09142 0.10057 0.12157 0.13295 Eigenvalues --- 0.15091 0.15726 0.15933 0.15997 0.16006 Eigenvalues --- 0.16028 0.16153 0.18551 0.20961 0.24461 Eigenvalues --- 0.25125 0.25578 0.26638 0.27460 0.28478 Eigenvalues --- 0.30394 0.31267 0.31442 0.31577 0.32068 Eigenvalues --- 0.33297 0.37211 0.37228 0.37258 0.37370 Eigenvalues --- 0.39004 0.52256 0.59588 0.63795 0.73163 Eigenvalues --- 0.75892 RFO step: Lambda=-3.08428085D-04 EMin= 6.35921320D-03 Quartic linear search produced a step of 0.20285. Iteration 1 RMS(Cart)= 0.01757403 RMS(Int)= 0.00016141 Iteration 2 RMS(Cart)= 0.00023655 RMS(Int)= 0.00006573 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81383 0.00121 -0.00160 0.00878 0.00718 2.82101 R2 2.53521 0.00027 -0.00081 0.00185 0.00105 2.53626 R3 2.04890 -0.00029 0.00030 -0.00059 -0.00029 2.04861 R4 2.08157 0.00098 0.00049 0.00352 0.00401 2.08558 R5 2.84724 0.00105 0.00003 0.00503 0.00510 2.85235 R6 3.57788 -0.00235 -0.00526 -0.01368 -0.01899 3.55890 R7 2.86202 -0.00064 0.00000 -0.00145 -0.00144 2.86059 R8 2.09690 -0.00037 -0.00042 -0.00107 -0.00149 2.09541 R9 2.88221 0.00057 -0.00112 0.00250 0.00141 2.88362 R10 2.73138 -0.00102 -0.00275 -0.00070 -0.00346 2.72792 R11 2.04155 -0.00030 0.00055 -0.00070 -0.00016 2.04140 R12 2.80546 -0.00123 0.00334 -0.00348 -0.00005 2.80540 R13 2.52171 -0.00127 0.00170 -0.00331 -0.00161 2.52010 R14 2.52779 -0.00261 0.00371 -0.00702 -0.00331 2.52448 R15 2.04595 -0.00020 0.00018 -0.00102 -0.00084 2.04511 R16 2.04038 0.00041 0.00006 0.00096 0.00102 2.04140 R17 2.04339 -0.00033 0.00036 -0.00147 -0.00110 2.04229 R18 2.03980 0.00003 0.00058 -0.00013 0.00045 2.04025 R19 2.74678 0.00129 0.00217 0.00236 0.00453 2.75130 R20 3.23789 -0.00252 -0.00461 -0.00970 -0.01440 3.22350 A1 2.02865 -0.00042 -0.00006 -0.00177 -0.00195 2.02670 A2 2.06872 0.00050 0.00055 0.00296 0.00356 2.07228 A3 2.18578 -0.00008 -0.00050 -0.00113 -0.00158 2.18420 A4 1.99583 -0.00011 0.00084 -0.00120 -0.00039 1.99544 A5 1.93994 -0.00049 -0.00646 -0.00796 -0.01464 1.92530 A6 1.80816 0.00035 0.00377 0.00735 0.01126 1.81942 A7 1.97669 -0.00011 0.00076 -0.00189 -0.00116 1.97553 A8 1.92144 -0.00022 -0.00324 -0.00232 -0.00563 1.91581 A9 1.80392 0.00072 0.00506 0.00794 0.01317 1.81708 A10 1.99777 -0.00035 0.00312 0.00019 0.00334 2.00112 A11 1.90758 0.00011 -0.00523 -0.00748 -0.01283 1.89474 A12 1.87127 -0.00028 0.00091 -0.00026 0.00079 1.87206 A13 1.99254 0.00001 0.00118 0.00159 0.00283 1.99537 A14 1.80313 0.00058 -0.00228 0.00069 -0.00168 1.80145 A15 1.88135 -0.00006 0.00262 0.00634 0.00897 1.89032 A16 2.01116 -0.00031 0.00057 -0.00267 -0.00223 2.00894 A17 2.20187 -0.00030 -0.00162 -0.00170 -0.00329 2.19858 A18 2.07002 0.00061 0.00117 0.00421 0.00541 2.07542 A19 1.96124 -0.00002 0.00029 -0.00042 -0.00028 1.96096 A20 2.12980 0.00028 -0.00086 0.00147 0.00048 2.13028 A21 2.19210 -0.00027 0.00094 -0.00099 -0.00018 2.19192 A22 1.96628 -0.00026 -0.00144 -0.00178 -0.00335 1.96293 A23 2.13191 0.00118 -0.00055 0.00532 0.00464 2.13655 A24 2.18462 -0.00092 0.00216 -0.00296 -0.00092 2.18370 A25 2.14755 0.00055 0.00093 0.00266 0.00357 2.15112 A26 2.15941 -0.00034 -0.00168 -0.00241 -0.00410 2.15531 A27 1.97616 -0.00020 0.00074 -0.00022 0.00051 1.97667 A28 2.15159 0.00018 0.00115 0.00047 0.00158 2.15317 A29 2.15954 -0.00026 -0.00119 -0.00186 -0.00308 2.15646 A30 1.97182 0.00008 -0.00001 0.00169 0.00165 1.97347 A31 1.87463 -0.00038 -0.00066 -0.00289 -0.00353 1.87110 A32 1.69954 -0.00036 0.00009 -0.00492 -0.00496 1.69458 A33 1.93655 0.00010 -0.00017 0.00078 0.00060 1.93714 A34 2.01870 0.00126 0.00235 0.00915 0.01148 2.03017 D1 3.13251 0.00015 0.00478 -0.00317 0.00162 3.13413 D2 0.86746 0.00085 0.00897 0.00780 0.01668 0.88413 D3 -1.05925 0.00005 0.00376 -0.00179 0.00197 -1.05727 D4 -0.00057 -0.00031 0.00627 -0.01046 -0.00418 -0.00476 D5 -2.26563 0.00039 0.01045 0.00051 0.01088 -2.25475 D6 2.09085 -0.00041 0.00524 -0.00909 -0.00383 2.08702 D7 0.02895 -0.00028 -0.00202 0.00197 -0.00006 0.02889 D8 -3.13074 -0.00066 0.00257 -0.00874 -0.00615 -3.13689 D9 -3.12179 0.00022 -0.00361 0.00984 0.00619 -3.11560 D10 0.00170 -0.00016 0.00098 -0.00087 0.00010 0.00180 D11 -0.83934 -0.00077 -0.00942 -0.00588 -0.01515 -0.85449 D12 2.33023 -0.00062 -0.01409 -0.02735 -0.04132 2.28891 D13 -3.11444 -0.00008 -0.00537 0.00455 -0.00078 -3.11522 D14 0.05513 0.00007 -0.01005 -0.01692 -0.02696 0.02817 D15 1.09009 -0.00021 -0.00499 0.00334 -0.00166 1.08843 D16 -2.02353 -0.00006 -0.00967 -0.01812 -0.02783 -2.05136 D17 2.96981 -0.00016 -0.00297 -0.00682 -0.00973 2.96008 D18 0.96718 -0.00001 -0.00263 -0.00485 -0.00739 0.95979 D19 -1.17188 -0.00019 -0.00140 -0.00512 -0.00652 -1.17840 D20 3.10868 -0.00004 -0.00107 -0.00315 -0.00418 3.10450 D21 0.94454 -0.00003 0.00081 -0.00396 -0.00319 0.94135 D22 -1.05809 0.00012 0.00115 -0.00199 -0.00085 -1.05893 D23 3.11482 -0.00037 -0.00331 -0.00890 -0.01216 3.10266 D24 -0.01013 -0.00001 -0.00746 0.00101 -0.00644 -0.01657 D25 -0.90854 -0.00054 -0.00365 -0.01313 -0.01674 -0.92528 D26 2.24970 -0.00018 -0.00780 -0.00322 -0.01102 2.23868 D27 1.12617 -0.00071 -0.00277 -0.00969 -0.01242 1.11375 D28 -1.99878 -0.00035 -0.00691 0.00022 -0.00670 -2.00548 D29 0.87682 0.00082 0.00170 0.01528 0.01691 0.89373 D30 -2.27464 0.00057 0.01233 0.02121 0.03348 -2.24115 D31 3.13950 0.00044 0.00241 0.01032 0.01267 -3.13101 D32 -0.01195 0.00019 0.01304 0.01625 0.02924 0.01730 D33 -1.15149 0.00113 0.00191 0.01608 0.01794 -1.13355 D34 1.98025 0.00087 0.01254 0.02201 0.03451 2.01476 D35 -1.01136 -0.00033 0.00153 -0.00470 -0.00318 -1.01454 D36 -3.12764 -0.00010 -0.00132 -0.00515 -0.00653 -3.13416 D37 1.04056 -0.00039 -0.00275 -0.01032 -0.01317 1.02739 D38 -0.02586 0.00025 0.00401 -0.00371 0.00034 -0.02553 D39 3.08675 0.00014 0.00875 0.01868 0.02746 3.11421 D40 3.12601 0.00052 -0.00700 -0.00991 -0.01694 3.10907 D41 -0.04456 0.00040 -0.00225 0.01248 0.01018 -0.03438 D42 -3.12766 0.00004 -0.00563 -0.00642 -0.01207 -3.13973 D43 0.00022 0.00010 -0.00966 -0.00309 -0.01277 -0.01256 D44 0.00272 -0.00025 0.00642 0.00033 0.00678 0.00950 D45 3.13060 -0.00019 0.00239 0.00366 0.00607 3.13667 D46 3.11308 -0.00005 0.00163 0.01062 0.01231 3.12539 D47 -0.00362 -0.00040 0.00723 -0.00479 0.00249 -0.00112 D48 0.00307 0.00011 -0.00353 -0.01366 -0.01724 -0.01417 D49 -3.11362 -0.00024 0.00207 -0.02907 -0.02705 -3.14068 D50 0.02031 0.00003 0.00121 0.00591 0.00711 0.02742 D51 -1.93232 0.00059 0.00195 0.01118 0.01315 -1.91917 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.059872 0.001800 NO RMS Displacement 0.017626 0.001200 NO Predicted change in Energy=-1.906882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148545 0.478462 -0.008992 2 6 0 -1.680535 0.276525 -0.189721 3 6 0 -2.514205 2.777108 -0.370245 4 6 0 -3.583596 1.746223 -0.078450 5 1 0 -3.775883 -0.387788 0.167861 6 1 0 -4.607300 2.072735 0.032835 7 1 0 -2.887541 3.816951 -0.464491 8 1 0 -1.354245 -0.775453 -0.119711 9 6 0 -1.384126 2.604144 0.640457 10 6 0 -0.908576 1.200123 0.720950 11 6 0 -0.912279 3.625588 1.356310 12 6 0 0.088448 0.769883 1.499064 13 1 0 -0.110895 3.525253 2.076680 14 1 0 -1.281351 4.636912 1.266991 15 1 0 0.660667 1.419796 2.145721 16 1 0 0.414501 -0.258657 1.537160 17 16 0 -1.331052 0.938124 -1.917991 18 8 0 0.115462 1.004444 -2.069396 19 8 0 -1.993080 2.493028 -1.686137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492814 0.000000 3 C 2.411776 2.642065 0.000000 4 C 1.342129 2.407079 1.513758 0.000000 5 H 1.084076 2.227029 3.449342 2.156768 0.000000 6 H 2.161347 3.441199 2.244919 1.080261 2.600704 7 H 3.379513 3.750597 1.108844 2.218431 4.343829 8 H 2.191821 1.103642 3.745526 3.366089 2.469274 9 C 2.837866 2.488949 1.525947 2.467899 3.859470 10 C 2.463955 1.509396 2.501127 2.844820 3.323977 11 C 4.095038 3.767844 2.503413 3.567420 5.071472 12 C 3.582916 2.494935 3.781147 4.114085 4.247983 13 H 4.781242 4.260819 3.510423 4.457487 5.691012 14 H 4.733629 4.614578 2.767552 3.932763 5.716501 15 H 4.476494 3.498941 4.272259 4.802839 5.182882 16 H 3.953382 2.767258 4.629404 4.755473 4.410326 17 S 2.675603 1.883287 2.679035 3.018425 3.476496 18 O 3.895596 2.699750 3.597860 4.265809 4.699596 19 O 2.864679 2.692551 1.443553 2.381620 3.861968 6 7 8 9 10 6 H 0.000000 7 H 2.499439 0.000000 8 H 4.326409 4.853869 0.000000 9 C 3.322718 2.225323 3.464164 0.000000 10 C 3.862061 3.488461 2.192769 1.484555 0.000000 11 C 4.220914 2.693249 4.662954 1.333579 2.507305 12 C 5.088939 4.690061 2.662680 2.504036 1.335898 13 H 5.148279 3.775235 4.986595 2.128919 2.807228 14 H 4.377223 2.500042 5.587661 2.129613 3.499806 15 H 5.713326 5.014912 3.743150 2.801728 2.130904 16 H 5.737323 5.614327 2.478056 3.497823 2.131846 17 S 3.978299 3.580917 2.484089 3.053538 2.685357 18 O 5.278740 4.416326 3.021480 3.485843 2.978754 19 O 3.156842 2.011281 3.680322 2.407532 2.939698 11 12 13 14 15 11 C 0.000000 12 C 3.029337 0.000000 13 H 1.082228 2.822310 0.000000 14 H 1.080263 4.109028 1.805921 0.000000 15 H 2.821852 1.080734 2.243440 3.859201 0.000000 16 H 4.108578 1.079656 3.858121 5.188015 1.802262 17 S 4.256627 3.703991 4.913188 4.881353 4.551122 18 O 4.434197 3.576263 4.857536 5.126147 4.270477 19 O 3.421594 4.177020 4.332079 3.718032 4.783026 16 17 18 19 16 H 0.000000 17 S 4.051828 0.000000 18 O 3.833027 1.455927 0.000000 19 O 4.874203 1.705802 2.609352 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 -0.320719 0.969752 1.712957 2 6 0 -0.455576 -0.410874 1.161432 3 6 0 0.485068 1.397346 -0.519650 4 6 0 0.174606 1.894645 0.875976 5 1 0 -0.619882 1.152688 2.738752 6 1 0 0.342320 2.936129 1.108671 7 1 0 0.857183 2.175898 -1.216014 8 1 0 -0.858499 -1.148775 1.876402 9 6 0 1.385774 0.170563 -0.408991 10 6 0 0.839848 -0.848588 0.522245 11 6 0 2.531039 0.070055 -1.084785 12 6 0 1.404895 -2.030135 0.785478 13 1 0 3.183389 -0.791182 -1.022115 14 1 0 2.894529 0.832316 -1.758432 15 1 0 2.323939 -2.365062 0.325947 16 1 0 0.984783 -2.753790 1.467745 17 16 0 -1.640742 -0.216677 -0.289236 18 8 0 -1.626319 -1.471132 -1.028057 19 8 0 -0.764369 0.990135 -1.117087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3648102 1.1135044 0.9627206 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 352.6334982468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.005350 -0.006873 0.004702 Ang= -1.13 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) = -0.323047787935E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002114 -0.001151909 0.000129531 2 6 -0.000099148 0.001378047 -0.001960269 3 6 0.000375858 0.000660060 -0.000435382 4 6 -0.000826450 0.000421083 -0.000175481 5 1 0.000368784 0.000291538 -0.000036209 6 1 0.000258578 -0.000168044 0.000035433 7 1 0.000036989 -0.000019530 0.000023066 8 1 -0.000201362 -0.000204459 0.000429498 9 6 0.000535586 -0.000193488 0.000619696 10 6 -0.000049813 -0.000600968 0.000724896 11 6 0.000298755 -0.000741284 -0.000309552 12 6 -0.000586174 0.000640863 -0.000241106 13 1 -0.000117814 0.000241465 0.000016351 14 1 0.000044174 0.000377167 0.000101193 15 1 0.000119765 -0.000076050 -0.000110466 16 1 0.000206196 -0.000028990 -0.000050709 17 16 0.000383980 0.000581410 0.000800952 18 8 -0.000264843 -0.000062414 0.000168871 19 8 -0.000485173 -0.001344498 0.000269688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960269 RMS 0.000532052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934827 RMS 0.000235656 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 7 8 9 DE= -2.02D-04 DEPred=-1.91D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D+00 3.5391D-01 Trust test= 1.06D+00 RLast= 1.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00635 0.01075 0.01293 0.01463 0.01527 Eigenvalues --- 0.01848 0.02001 0.02836 0.02903 0.03005 Eigenvalues --- 0.03122 0.04660 0.04953 0.06877 0.07156 Eigenvalues --- 0.07795 0.09081 0.09950 0.12032 0.13344 Eigenvalues --- 0.15022 0.15689 0.15959 0.16002 0.16026 Eigenvalues --- 0.16035 0.16154 0.18492 0.20903 0.24392 Eigenvalues --- 0.25111 0.25930 0.26478 0.27432 0.28565 Eigenvalues --- 0.29664 0.31245 0.31417 0.31594 0.31773 Eigenvalues --- 0.33329 0.36957 0.37229 0.37249 0.37291 Eigenvalues --- 0.38608 0.52315 0.59645 0.63793 0.72827 Eigenvalues --- 0.76259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.47184945D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06414 -0.06414 Iteration 1 RMS(Cart)= 0.00455442 RMS(Int)= 0.00001734 Iteration 2 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 -0.00028 0.00046 -0.00062 -0.00016 2.82085 R2 2.53626 0.00044 0.00007 0.00128 0.00134 2.53760 R3 2.04861 -0.00045 -0.00002 -0.00139 -0.00140 2.04720 R4 2.08558 0.00016 0.00026 0.00113 0.00138 2.08697 R5 2.85235 0.00008 0.00033 0.00078 0.00111 2.85346 R6 3.55890 -0.00093 -0.00122 -0.00378 -0.00500 3.55390 R7 2.86059 0.00038 -0.00009 0.00185 0.00175 2.86234 R8 2.09541 -0.00003 -0.00010 -0.00032 -0.00041 2.09500 R9 2.88362 0.00049 0.00009 0.00223 0.00232 2.88594 R10 2.72792 -0.00038 -0.00022 -0.00115 -0.00138 2.72654 R11 2.04140 -0.00029 -0.00001 -0.00083 -0.00084 2.04056 R12 2.80540 -0.00041 0.00000 -0.00003 -0.00002 2.80538 R13 2.52010 -0.00012 -0.00010 0.00061 0.00051 2.52061 R14 2.52448 -0.00060 -0.00021 0.00012 -0.00009 2.52439 R15 2.04511 -0.00010 -0.00005 -0.00017 -0.00023 2.04489 R16 2.04140 0.00033 0.00007 0.00107 0.00113 2.04253 R17 2.04229 -0.00005 -0.00007 0.00006 -0.00001 2.04228 R18 2.04025 0.00009 0.00003 0.00043 0.00045 2.04071 R19 2.75130 -0.00028 0.00029 0.00032 0.00061 2.75191 R20 3.22350 -0.00078 -0.00092 -0.00275 -0.00367 3.21982 A1 2.02670 -0.00011 -0.00012 -0.00097 -0.00110 2.02560 A2 2.07228 -0.00007 0.00023 -0.00007 0.00015 2.07243 A3 2.18420 0.00018 -0.00010 0.00102 0.00092 2.18512 A4 1.99544 -0.00031 -0.00003 -0.00297 -0.00302 1.99242 A5 1.92530 0.00022 -0.00094 -0.00155 -0.00251 1.92279 A6 1.81942 0.00022 0.00072 0.00347 0.00420 1.82361 A7 1.97553 -0.00016 -0.00007 -0.00323 -0.00332 1.97222 A8 1.91581 0.00013 -0.00036 0.00287 0.00252 1.91832 A9 1.81708 -0.00004 0.00084 0.00265 0.00351 1.82059 A10 2.00112 -0.00005 0.00021 0.00117 0.00139 2.00251 A11 1.89474 0.00021 -0.00082 0.00011 -0.00072 1.89402 A12 1.87206 -0.00023 0.00005 -0.00260 -0.00254 1.86952 A13 1.99537 0.00000 0.00018 0.00042 0.00061 1.99598 A14 1.80145 0.00019 -0.00011 0.00007 -0.00004 1.80141 A15 1.89032 -0.00016 0.00058 0.00056 0.00112 1.89144 A16 2.00894 -0.00026 -0.00014 -0.00078 -0.00094 2.00800 A17 2.19858 0.00004 -0.00021 -0.00073 -0.00094 2.19764 A18 2.07542 0.00023 0.00035 0.00156 0.00191 2.07734 A19 1.96096 -0.00020 -0.00002 -0.00057 -0.00060 1.96036 A20 2.13028 0.00024 0.00003 0.00057 0.00061 2.13089 A21 2.19192 -0.00003 -0.00001 0.00001 0.00000 2.19192 A22 1.96293 0.00010 -0.00021 -0.00069 -0.00093 1.96200 A23 2.13655 0.00037 0.00030 0.00213 0.00241 2.13896 A24 2.18370 -0.00047 -0.00006 -0.00147 -0.00155 2.18215 A25 2.15112 0.00019 0.00023 0.00195 0.00218 2.15331 A26 2.15531 0.00012 -0.00026 0.00017 -0.00009 2.15522 A27 1.97667 -0.00031 0.00003 -0.00212 -0.00209 1.97458 A28 2.15317 0.00005 0.00010 0.00076 0.00085 2.15402 A29 2.15646 0.00008 -0.00020 0.00010 -0.00011 2.15635 A30 1.97347 -0.00013 0.00011 -0.00097 -0.00087 1.97259 A31 1.87110 -0.00006 -0.00023 0.00004 -0.00018 1.87092 A32 1.69458 -0.00003 -0.00032 -0.00209 -0.00242 1.69216 A33 1.93714 0.00010 0.00004 0.00199 0.00202 1.93916 A34 2.03017 0.00029 0.00074 0.00311 0.00383 2.03400 D1 3.13413 -0.00016 0.00010 -0.00625 -0.00614 3.12799 D2 0.88413 0.00013 0.00107 0.00207 0.00313 0.88726 D3 -1.05727 -0.00002 0.00013 -0.00205 -0.00192 -1.05919 D4 -0.00476 -0.00016 -0.00027 -0.00003 -0.00029 -0.00505 D5 -2.25475 0.00013 0.00070 0.00829 0.00897 -2.24578 D6 2.08702 -0.00002 -0.00025 0.00417 0.00393 2.09095 D7 0.02889 -0.00007 0.00000 0.00329 0.00328 0.03217 D8 -3.13689 -0.00005 -0.00039 0.00565 0.00525 -3.13164 D9 -3.11560 -0.00007 0.00040 -0.00338 -0.00299 -3.11859 D10 0.00180 -0.00006 0.00001 -0.00102 -0.00102 0.00078 D11 -0.85449 -0.00030 -0.00097 -0.00959 -0.01055 -0.86504 D12 2.28891 -0.00008 -0.00265 0.00245 -0.00019 2.28872 D13 -3.11522 0.00007 -0.00005 -0.00149 -0.00155 -3.11678 D14 0.02817 0.00028 -0.00173 0.01054 0.00881 0.03698 D15 1.08843 0.00002 -0.00011 -0.00494 -0.00505 1.08338 D16 -2.05136 0.00024 -0.00179 0.00709 0.00531 -2.04605 D17 2.96008 0.00016 -0.00062 -0.00316 -0.00377 2.95631 D18 0.95979 0.00008 -0.00047 -0.00449 -0.00495 0.95484 D19 -1.17840 -0.00001 -0.00042 -0.00310 -0.00352 -1.18192 D20 3.10450 -0.00009 -0.00027 -0.00444 -0.00470 3.09980 D21 0.94135 -0.00016 -0.00020 -0.00390 -0.00411 0.93724 D22 -1.05893 -0.00024 -0.00005 -0.00524 -0.00529 -1.06422 D23 3.10266 -0.00009 -0.00078 -0.00423 -0.00501 3.09764 D24 -0.01657 -0.00010 -0.00041 -0.00638 -0.00680 -0.02337 D25 -0.92528 0.00006 -0.00107 -0.00262 -0.00369 -0.92896 D26 2.23868 0.00004 -0.00071 -0.00477 -0.00547 2.23321 D27 1.11375 -0.00014 -0.00080 -0.00329 -0.00409 1.10965 D28 -2.00548 -0.00015 -0.00043 -0.00544 -0.00588 -2.01136 D29 0.89373 -0.00007 0.00108 -0.00487 -0.00379 0.88994 D30 -2.24115 -0.00017 0.00215 -0.00801 -0.00587 -2.24702 D31 -3.13101 0.00005 0.00081 -0.00284 -0.00203 -3.13304 D32 0.01730 -0.00005 0.00188 -0.00598 -0.00411 0.01319 D33 -1.13355 0.00017 0.00115 -0.00215 -0.00100 -1.13455 D34 2.01476 0.00008 0.00221 -0.00530 -0.00308 2.01167 D35 -1.01454 -0.00026 -0.00020 -0.00699 -0.00720 -1.02174 D36 -3.13416 -0.00020 -0.00042 -0.00717 -0.00760 3.14143 D37 1.02739 -0.00022 -0.00084 -0.00795 -0.00882 1.01858 D38 -0.02553 0.00015 0.00002 0.00975 0.00977 -0.01576 D39 3.11421 -0.00007 0.00176 -0.00266 -0.00089 3.11331 D40 3.10907 0.00025 -0.00109 0.01303 0.01194 3.12101 D41 -0.03438 0.00003 0.00065 0.00062 0.00128 -0.03311 D42 -3.13973 0.00001 -0.00077 0.00053 -0.00024 -3.13997 D43 -0.01256 0.00003 -0.00082 0.00104 0.00022 -0.01234 D44 0.00950 -0.00009 0.00043 -0.00304 -0.00260 0.00690 D45 3.13667 -0.00007 0.00039 -0.00254 -0.00215 3.13453 D46 3.12539 -0.00025 0.00079 -0.01332 -0.01253 3.11286 D47 -0.00112 0.00002 0.00016 -0.00336 -0.00319 -0.00432 D48 -0.01417 0.00000 -0.00111 0.00027 -0.00083 -0.01500 D49 -3.14068 0.00026 -0.00174 0.01023 0.00850 -3.13218 D50 0.02742 0.00027 0.00046 0.00926 0.00972 0.03714 D51 -1.91917 0.00032 0.00084 0.00961 0.01046 -1.90871 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.016627 0.001800 NO RMS Displacement 0.004558 0.001200 NO Predicted change in Energy=-2.720504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149370 0.476579 -0.012527 2 6 0 -1.681124 0.278086 -0.194447 3 6 0 -2.516194 2.776862 -0.369878 4 6 0 -3.585636 1.744930 -0.077152 5 1 0 -3.774002 -0.390259 0.166455 6 1 0 -4.608787 2.069590 0.040160 7 1 0 -2.888679 3.816653 -0.465478 8 1 0 -1.354958 -0.774534 -0.121993 9 6 0 -1.385014 2.603414 0.641365 10 6 0 -0.913605 1.198161 0.724482 11 6 0 -0.907907 3.625595 1.353167 12 6 0 0.083585 0.768698 1.502730 13 1 0 -0.106633 3.526665 2.073673 14 1 0 -1.273044 4.638688 1.260532 15 1 0 0.658866 1.419123 2.146140 16 1 0 0.412714 -0.259209 1.538201 17 16 0 -1.326806 0.941211 -1.918262 18 8 0 0.120464 1.013243 -2.062766 19 8 0 -1.998001 2.489905 -1.685505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492729 0.000000 3 C 2.412449 2.640454 0.000000 4 C 1.342840 2.406773 1.514687 0.000000 5 H 1.083332 2.226449 3.449694 2.157281 0.000000 6 H 2.161101 3.440311 2.246622 1.079816 2.600707 7 H 3.380712 3.748747 1.108626 2.220041 4.345256 8 H 2.190247 1.104375 3.744640 3.365358 2.466301 9 C 2.839710 2.488656 1.527175 2.469008 3.859389 10 C 2.462216 1.509984 2.501642 2.842767 3.319087 11 C 4.099461 3.768128 2.505158 3.571127 5.074433 12 C 3.582365 2.497060 3.781301 4.112450 4.243794 13 H 4.786805 4.263408 3.512710 4.461400 5.694679 14 H 4.739665 4.615012 2.769486 3.938440 5.722072 15 H 4.477823 3.500837 4.272565 4.802601 5.181055 16 H 3.954059 2.770362 4.630010 4.755286 4.407657 17 S 2.677582 1.880643 2.679879 3.022907 3.479601 18 O 3.896576 2.697553 3.595579 4.267694 4.701714 19 O 2.859718 2.686226 1.442825 2.379574 3.857367 6 7 8 9 10 6 H 0.000000 7 H 2.503332 0.000000 8 H 4.324667 4.852760 0.000000 9 C 3.322518 2.226670 3.463257 0.000000 10 C 3.857727 3.489044 2.191537 1.484544 0.000000 11 C 4.223938 2.695817 4.662305 1.333847 2.507532 12 C 5.084269 4.690227 2.662836 2.502982 1.335851 13 H 5.150498 3.777719 4.987942 2.130295 2.809528 14 H 4.383691 2.503024 5.587580 2.130316 3.500539 15 H 5.710204 5.015354 3.743266 2.800775 2.131338 16 H 5.734362 5.614853 2.479206 3.497249 2.131944 17 S 3.984979 3.580251 2.484182 3.052540 2.687165 18 O 5.282422 4.411959 3.023180 3.479574 2.978632 19 O 3.157656 2.010481 3.676226 2.408933 2.941523 11 12 13 14 15 11 C 0.000000 12 C 3.027753 0.000000 13 H 1.082107 2.822860 0.000000 14 H 1.080862 4.108032 1.805079 0.000000 15 H 2.819948 1.080730 2.243429 3.857743 0.000000 16 H 4.107309 1.079897 3.858665 5.187319 1.801938 17 S 4.252487 3.704343 4.910085 4.876368 4.548699 18 O 4.421598 3.574063 4.845512 5.111754 4.262571 19 O 3.422225 4.178564 4.334000 3.717790 4.784038 16 17 18 19 16 H 0.000000 17 S 4.051429 0.000000 18 O 3.830341 1.456249 0.000000 19 O 4.874572 1.703858 2.609742 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 -0.327267 0.976291 1.709617 2 6 0 -0.457357 -0.405782 1.160807 3 6 0 0.479232 1.398217 -0.524537 4 6 0 0.168632 1.899951 0.870478 5 1 0 -0.624327 1.159658 2.735162 6 1 0 0.337519 2.940935 1.102500 7 1 0 0.846957 2.174412 -1.225500 8 1 0 -0.855313 -1.142433 1.880959 9 6 0 1.384525 0.173711 -0.409246 10 6 0 0.844257 -0.840385 0.530750 11 6 0 2.526748 0.070264 -1.090256 12 6 0 1.414023 -2.018720 0.797939 13 1 0 3.182826 -0.787826 -1.025457 14 1 0 2.885296 0.828461 -1.772050 15 1 0 2.331427 -2.354633 0.335868 16 1 0 0.995192 -2.743020 1.480689 17 16 0 -1.639395 -0.226148 -0.290859 18 8 0 -1.612566 -1.482952 -1.025969 19 8 0 -0.770685 0.985645 -1.115498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3633474 1.1143501 0.9636730 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 352.6572211032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002090 0.000126 -0.002074 Ang= 0.34 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) = -0.323353815888E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179260 0.000177910 0.000216195 2 6 0.000071650 0.000346106 -0.000498584 3 6 0.000285320 0.000040043 0.000387969 4 6 -0.000181024 -0.000148642 -0.000039668 5 1 0.000114879 0.000078943 -0.000151970 6 1 0.000155191 0.000002156 -0.000087578 7 1 -0.000015256 -0.000033067 0.000137573 8 1 -0.000161348 -0.000043600 0.000144953 9 6 0.000094317 0.000200358 0.000524260 10 6 0.000508665 -0.000080516 -0.000116507 11 6 -0.000159690 -0.000639400 -0.000587812 12 6 -0.000287974 0.000311992 -0.000700635 13 1 -0.000098029 0.000048267 -0.000045274 14 1 0.000065170 0.000094741 0.000054060 15 1 -0.000169798 -0.000091162 0.000122160 16 1 0.000009980 0.000015532 0.000099792 17 16 0.000686689 0.000309900 0.000673348 18 8 -0.000475407 -0.000046259 0.000177808 19 8 -0.000264075 -0.000543301 -0.000310089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700635 RMS 0.000290357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758274 RMS 0.000169887 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 7 8 9 10 DE= -3.06D-05 DEPred=-2.72D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 5.0454D+00 1.2982D-01 Trust test= 1.12D+00 RLast= 4.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00610 0.01104 0.01363 0.01398 0.01573 Eigenvalues --- 0.01853 0.02046 0.02164 0.02899 0.02929 Eigenvalues --- 0.03258 0.04910 0.04943 0.06958 0.07583 Eigenvalues --- 0.07942 0.09097 0.09991 0.12034 0.13308 Eigenvalues --- 0.14935 0.15807 0.15886 0.15991 0.16008 Eigenvalues --- 0.16029 0.16150 0.18411 0.20838 0.24564 Eigenvalues --- 0.25200 0.25793 0.26200 0.27704 0.28569 Eigenvalues --- 0.29359 0.31157 0.31355 0.31503 0.31613 Eigenvalues --- 0.33564 0.36273 0.37224 0.37252 0.37301 Eigenvalues --- 0.38282 0.52683 0.60161 0.63835 0.72429 Eigenvalues --- 0.76466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.33897403D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11913 -0.07088 -0.04825 Iteration 1 RMS(Cart)= 0.00422686 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82085 0.00004 0.00033 -0.00009 0.00023 2.82108 R2 2.53760 -0.00022 0.00021 -0.00028 -0.00008 2.53752 R3 2.04720 -0.00015 -0.00018 -0.00085 -0.00103 2.04617 R4 2.08697 0.00000 0.00036 0.00026 0.00062 2.08759 R5 2.85346 -0.00028 0.00038 -0.00104 -0.00066 2.85279 R6 3.55390 -0.00067 -0.00151 -0.00201 -0.00352 3.55038 R7 2.86234 -0.00003 0.00014 -0.00015 -0.00002 2.86233 R8 2.09500 -0.00004 -0.00012 -0.00024 -0.00036 2.09463 R9 2.88594 -0.00026 0.00034 -0.00038 -0.00003 2.88591 R10 2.72654 0.00009 -0.00033 0.00022 -0.00011 2.72643 R11 2.04056 -0.00016 -0.00011 -0.00072 -0.00083 2.03973 R12 2.80538 -0.00029 0.00000 -0.00050 -0.00050 2.80489 R13 2.52061 -0.00076 -0.00002 -0.00096 -0.00098 2.51963 R14 2.52439 -0.00069 -0.00017 -0.00079 -0.00096 2.52344 R15 2.04489 -0.00011 -0.00007 -0.00027 -0.00034 2.04455 R16 2.04253 0.00006 0.00018 0.00044 0.00063 2.04316 R17 2.04228 -0.00007 -0.00005 -0.00010 -0.00015 2.04213 R18 2.04071 -0.00001 0.00008 0.00015 0.00023 2.04094 R19 2.75191 -0.00049 0.00029 -0.00060 -0.00031 2.75160 R20 3.21982 -0.00038 -0.00113 -0.00098 -0.00211 3.21771 A1 2.02560 -0.00002 -0.00022 0.00017 -0.00006 2.02554 A2 2.07243 -0.00004 0.00019 -0.00061 -0.00042 2.07202 A3 2.18512 0.00007 0.00003 0.00046 0.00050 2.18561 A4 1.99242 -0.00010 -0.00038 -0.00173 -0.00212 1.99030 A5 1.92279 0.00012 -0.00101 0.00096 -0.00005 1.92273 A6 1.82361 0.00014 0.00104 0.00186 0.00290 1.82652 A7 1.97222 0.00001 -0.00045 -0.00124 -0.00169 1.97052 A8 1.91832 0.00005 0.00003 0.00253 0.00256 1.92088 A9 1.82059 -0.00023 0.00105 -0.00212 -0.00106 1.81953 A10 2.00251 -0.00010 0.00033 -0.00018 0.00015 2.00266 A11 1.89402 0.00018 -0.00071 0.00150 0.00079 1.89481 A12 1.86952 -0.00001 -0.00026 -0.00192 -0.00218 1.86735 A13 1.99598 -0.00001 0.00021 -0.00047 -0.00025 1.99573 A14 1.80141 0.00009 -0.00009 0.00108 0.00099 1.80240 A15 1.89144 -0.00018 0.00057 -0.00023 0.00033 1.89177 A16 2.00800 -0.00007 -0.00022 -0.00061 -0.00083 2.00717 A17 2.19764 0.00010 -0.00027 0.00040 0.00013 2.19777 A18 2.07734 -0.00002 0.00049 0.00015 0.00065 2.07798 A19 1.96036 -0.00003 -0.00008 0.00001 -0.00009 1.96027 A20 2.13089 -0.00002 0.00010 -0.00020 -0.00011 2.13079 A21 2.19192 0.00005 -0.00001 0.00022 0.00021 2.19213 A22 1.96200 0.00005 -0.00027 -0.00016 -0.00044 1.96156 A23 2.13896 0.00004 0.00051 0.00054 0.00105 2.14001 A24 2.18215 -0.00008 -0.00023 -0.00037 -0.00060 2.18156 A25 2.15331 -0.00001 0.00043 0.00050 0.00094 2.15424 A26 2.15522 0.00012 -0.00021 0.00081 0.00060 2.15582 A27 1.97458 -0.00010 -0.00022 -0.00131 -0.00153 1.97305 A28 2.15402 -0.00003 0.00018 0.00013 0.00031 2.15432 A29 2.15635 0.00010 -0.00016 0.00080 0.00063 2.15698 A30 1.97259 -0.00006 -0.00002 -0.00083 -0.00086 1.97173 A31 1.87092 -0.00010 -0.00019 -0.00040 -0.00058 1.87033 A32 1.69216 0.00011 -0.00053 -0.00044 -0.00099 1.69117 A33 1.93916 0.00010 0.00027 0.00159 0.00186 1.94102 A34 2.03400 -0.00010 0.00101 0.00041 0.00140 2.03540 D1 3.12799 -0.00006 -0.00065 -0.00325 -0.00390 3.12410 D2 0.88726 -0.00010 0.00118 -0.00096 0.00021 0.88747 D3 -1.05919 0.00004 -0.00013 0.00014 0.00001 -1.05919 D4 -0.00505 -0.00009 -0.00024 -0.00630 -0.00653 -0.01158 D5 -2.24578 -0.00013 0.00159 -0.00401 -0.00242 -2.24820 D6 2.09095 0.00000 0.00028 -0.00292 -0.00263 2.08832 D7 0.03217 -0.00004 0.00039 0.00081 0.00120 0.03337 D8 -3.13164 -0.00003 0.00033 -0.00218 -0.00186 -3.13350 D9 -3.11859 0.00000 -0.00006 0.00408 0.00402 -3.11457 D10 0.00078 0.00001 -0.00012 0.00108 0.00097 0.00174 D11 -0.86504 0.00009 -0.00199 -0.00057 -0.00255 -0.86759 D12 2.28872 0.00003 -0.00202 -0.00132 -0.00333 2.28539 D13 -3.11678 0.00011 -0.00022 0.00197 0.00175 -3.11503 D14 0.03698 0.00005 -0.00025 0.00123 0.00097 0.03795 D15 1.08338 0.00019 -0.00068 0.00091 0.00022 1.08360 D16 -2.04605 0.00013 -0.00071 0.00016 -0.00056 -2.04661 D17 2.95631 0.00000 -0.00092 -0.00306 -0.00398 2.95233 D18 0.95484 -0.00013 -0.00095 -0.00450 -0.00544 0.94940 D19 -1.18192 -0.00001 -0.00073 -0.00264 -0.00337 -1.18529 D20 3.09980 -0.00013 -0.00076 -0.00408 -0.00483 3.09497 D21 0.93724 -0.00010 -0.00064 -0.00402 -0.00467 0.93258 D22 -1.06422 -0.00022 -0.00067 -0.00546 -0.00613 -1.07035 D23 3.09764 0.00004 -0.00118 0.00010 -0.00108 3.09656 D24 -0.02337 0.00003 -0.00112 0.00287 0.00175 -0.02162 D25 -0.92896 0.00010 -0.00125 0.00062 -0.00062 -0.92958 D26 2.23321 0.00009 -0.00118 0.00339 0.00221 2.23542 D27 1.10965 -0.00002 -0.00109 0.00011 -0.00098 1.10867 D28 -2.01136 -0.00003 -0.00102 0.00288 0.00185 -2.00951 D29 0.88994 -0.00004 0.00036 -0.00188 -0.00152 0.88842 D30 -2.24702 -0.00008 0.00092 -0.00610 -0.00518 -2.25220 D31 -3.13304 -0.00002 0.00037 -0.00121 -0.00084 -3.13388 D32 0.01319 -0.00006 0.00092 -0.00542 -0.00450 0.00869 D33 -1.13455 -0.00003 0.00075 -0.00029 0.00046 -1.13409 D34 2.01167 -0.00007 0.00130 -0.00450 -0.00321 2.00847 D35 -1.02174 -0.00018 -0.00101 -0.00620 -0.00722 -1.02896 D36 3.14143 -0.00011 -0.00122 -0.00565 -0.00688 3.13455 D37 1.01858 -0.00006 -0.00169 -0.00558 -0.00727 1.01130 D38 -0.01576 -0.00001 0.00118 0.00200 0.00318 -0.01258 D39 3.11331 0.00006 0.00122 0.00278 0.00399 3.11731 D40 3.12101 0.00003 0.00060 0.00639 0.00700 3.12800 D41 -0.03311 0.00010 0.00064 0.00717 0.00781 -0.02530 D42 -3.13997 0.00000 -0.00061 0.00126 0.00065 -3.13932 D43 -0.01234 0.00001 -0.00059 0.00154 0.00095 -0.01139 D44 0.00690 -0.00005 0.00002 -0.00354 -0.00352 0.00338 D45 3.13453 -0.00004 0.00004 -0.00326 -0.00322 3.13131 D46 3.11286 0.00022 -0.00090 0.00517 0.00427 3.11714 D47 -0.00432 -0.00002 -0.00026 -0.00030 -0.00056 -0.00488 D48 -0.01500 0.00015 -0.00093 0.00432 0.00339 -0.01161 D49 -3.13218 -0.00009 -0.00029 -0.00115 -0.00144 -3.13362 D50 0.03714 0.00018 0.00150 0.00711 0.00862 0.04576 D51 -1.90871 0.00022 0.00188 0.00731 0.00920 -1.89951 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.015318 0.001800 NO RMS Displacement 0.004229 0.001200 NO Predicted change in Energy=-1.130344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149541 0.475666 -0.013238 2 6 0 -1.681101 0.279056 -0.196641 3 6 0 -2.518234 2.776188 -0.367757 4 6 0 -3.587064 1.743691 -0.074833 5 1 0 -3.772821 -0.392283 0.161743 6 1 0 -4.610223 2.066950 0.042228 7 1 0 -2.890910 3.815820 -0.462107 8 1 0 -1.355382 -0.773924 -0.122412 9 6 0 -1.385097 2.602703 0.641259 10 6 0 -0.914123 1.197544 0.723749 11 6 0 -0.903765 3.625410 1.348475 12 6 0 0.081363 0.768039 1.503286 13 1 0 -0.100825 3.527695 2.067021 14 1 0 -1.266706 4.639532 1.254613 15 1 0 0.653397 1.417415 2.150503 16 1 0 0.410390 -0.259980 1.540135 17 16 0 -1.323763 0.944357 -1.916961 18 8 0 0.123645 1.021349 -2.055772 19 8 0 -2.003370 2.488173 -1.684394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492852 0.000000 3 C 2.411770 2.639269 0.000000 4 C 1.342799 2.406800 1.514679 0.000000 5 H 1.082789 2.225854 3.448705 2.157049 0.000000 6 H 2.160753 3.439967 2.246669 1.079377 2.600645 7 H 3.380090 3.747374 1.108433 2.219985 4.344547 8 H 2.189155 1.104704 3.743757 3.364677 2.463819 9 C 2.840056 2.487776 1.527158 2.469686 3.860195 10 C 2.461981 1.509633 2.501335 2.842644 3.318968 11 C 4.101056 3.766925 2.504625 3.573062 5.077566 12 C 3.581070 2.497025 3.780393 4.110926 4.242736 13 H 4.789261 4.263225 3.512374 4.463639 5.699110 14 H 4.742394 4.614284 2.769559 3.941749 5.726617 15 H 4.475601 3.500689 4.271668 4.800009 5.178955 16 H 3.953132 2.771513 4.629818 4.754204 4.406440 17 S 2.679048 1.878780 2.680000 3.025707 3.479296 18 O 3.896596 2.695269 3.592823 4.267933 4.700869 19 O 2.855986 2.682809 1.442765 2.377609 3.851779 6 7 8 9 10 6 H 0.000000 7 H 2.503785 0.000000 8 H 4.323385 4.851700 0.000000 9 C 3.323749 2.226329 3.462036 0.000000 10 C 3.857653 3.488454 2.190293 1.484282 0.000000 11 C 4.227637 2.695034 4.660645 1.333329 2.506975 12 C 5.082601 4.688938 2.661725 2.501917 1.335344 13 H 5.154438 3.776781 4.987129 2.130202 2.809882 14 H 4.389437 2.502731 5.586553 2.130467 3.500488 15 H 5.707224 5.013999 3.742099 2.799676 2.130983 16 H 5.732790 5.614241 2.479143 3.496671 2.131947 17 S 3.987412 3.580203 2.484732 3.049322 2.684261 18 O 5.282460 4.408670 3.024634 3.471449 2.972161 19 O 3.155049 2.011060 3.674364 2.409158 2.941315 11 12 13 14 15 11 C 0.000000 12 C 3.026387 0.000000 13 H 1.081928 2.822533 0.000000 14 H 1.081194 4.107018 1.804292 0.000000 15 H 2.818376 1.080649 2.242565 3.856353 0.000000 16 H 4.106092 1.080018 3.858164 5.186463 1.801459 17 S 4.245883 3.701831 4.903195 4.869955 4.547220 18 O 4.407449 3.568311 4.830070 5.097350 4.257964 19 O 3.420634 4.179267 4.332827 3.716017 4.786582 16 17 18 19 16 H 0.000000 17 S 4.050830 0.000000 18 O 3.828129 1.456085 0.000000 19 O 4.876081 1.702739 2.610303 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 -0.333090 0.981243 1.706838 2 6 0 -0.458614 -0.402511 1.160873 3 6 0 0.474784 1.399199 -0.526833 4 6 0 0.162115 1.904165 0.866544 5 1 0 -0.634916 1.166172 2.730133 6 1 0 0.326410 2.946052 1.095744 7 1 0 0.840912 2.174046 -1.229817 8 1 0 -0.852742 -1.137870 1.884944 9 6 0 1.382563 0.176831 -0.408669 10 6 0 0.845154 -0.835181 0.534791 11 6 0 2.521839 0.071887 -1.093361 12 6 0 1.419996 -2.009144 0.807761 13 1 0 3.179910 -0.784393 -1.027826 14 1 0 2.877421 0.827420 -1.780174 15 1 0 2.341259 -2.341496 0.351012 16 1 0 1.004752 -2.732525 1.493860 17 16 0 -1.636650 -0.234689 -0.293047 18 8 0 -1.597912 -1.492903 -1.024881 19 8 0 -0.775225 0.982738 -1.114716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3620632 1.1165324 0.9653486 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 352.7435860760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001588 0.000426 -0.001924 Ang= 0.29 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) = -0.323496621484E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050930 0.000305423 -0.000053325 2 6 0.000016089 -0.000330163 0.000065850 3 6 0.000115021 -0.000004266 0.000565390 4 6 -0.000045762 -0.000188641 -0.000086709 5 1 -0.000045584 -0.000103506 0.000003897 6 1 -0.000024436 0.000097037 -0.000002597 7 1 -0.000039002 0.000023219 0.000077098 8 1 -0.000123563 -0.000006868 -0.000062526 9 6 -0.000057393 0.000062130 -0.000017744 10 6 0.000173277 0.000203248 -0.000087066 11 6 -0.000066405 0.000090419 -0.000187499 12 6 0.000018124 -0.000124282 -0.000075952 13 1 0.000010115 -0.000029969 -0.000002300 14 1 0.000031770 -0.000047048 0.000040045 15 1 -0.000043328 -0.000005254 0.000044127 16 1 0.000033560 0.000057423 -0.000008123 17 16 0.000498506 0.000099396 0.000191269 18 8 -0.000263972 -0.000004466 0.000114402 19 8 -0.000136088 -0.000093833 -0.000518237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565390 RMS 0.000161353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366609 RMS 0.000080620 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 7 8 9 10 11 DE= -1.43D-05 DEPred=-1.13D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 5.0454D+00 8.9962D-02 Trust test= 1.26D+00 RLast= 3.00D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00542 0.01124 0.01207 0.01320 0.01554 Eigenvalues --- 0.01783 0.01932 0.02066 0.02899 0.02921 Eigenvalues --- 0.03388 0.04883 0.05213 0.06935 0.07636 Eigenvalues --- 0.07805 0.09114 0.10013 0.12330 0.12882 Eigenvalues --- 0.14711 0.15760 0.15974 0.16008 0.16029 Eigenvalues --- 0.16063 0.16230 0.18352 0.20791 0.24578 Eigenvalues --- 0.25023 0.25233 0.26200 0.27415 0.28699 Eigenvalues --- 0.30116 0.31338 0.31451 0.31600 0.32044 Eigenvalues --- 0.34028 0.37220 0.37228 0.37344 0.37424 Eigenvalues --- 0.39305 0.52907 0.60909 0.63831 0.74293 Eigenvalues --- 0.76666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.04813321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55147 -0.51779 -0.10316 0.06947 Iteration 1 RMS(Cart)= 0.00479864 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82108 0.00012 -0.00038 0.00115 0.00078 2.82186 R2 2.53752 -0.00005 -0.00007 0.00002 -0.00005 2.53747 R3 2.04617 0.00011 -0.00059 0.00061 0.00002 2.04619 R4 2.08759 -0.00003 0.00011 0.00014 0.00025 2.08784 R5 2.85279 0.00011 -0.00068 0.00117 0.00048 2.85327 R6 3.55038 -0.00014 -0.00079 -0.00089 -0.00167 3.54871 R7 2.86233 0.00004 0.00015 -0.00010 0.00005 2.86238 R8 2.09463 0.00003 -0.00011 0.00006 -0.00005 2.09458 R9 2.88591 -0.00015 -0.00004 -0.00033 -0.00037 2.88554 R10 2.72643 0.00037 0.00013 0.00135 0.00149 2.72792 R11 2.03973 0.00005 -0.00048 0.00036 -0.00012 2.03961 R12 2.80489 0.00006 -0.00027 0.00026 -0.00001 2.80487 R13 2.51963 -0.00008 -0.00041 0.00009 -0.00033 2.51930 R14 2.52344 0.00001 -0.00030 0.00010 -0.00020 2.52324 R15 2.04455 0.00001 -0.00014 0.00007 -0.00006 2.04448 R16 2.04316 -0.00006 0.00031 -0.00019 0.00012 2.04328 R17 2.04213 0.00000 -0.00001 -0.00001 -0.00002 2.04211 R18 2.04094 -0.00004 0.00011 -0.00014 -0.00003 2.04090 R19 2.75160 -0.00027 -0.00047 -0.00004 -0.00050 2.75110 R20 3.21771 -0.00002 -0.00029 -0.00058 -0.00086 3.21685 A1 2.02554 0.00001 0.00006 0.00024 0.00030 2.02584 A2 2.07202 -0.00003 -0.00047 -0.00009 -0.00056 2.07146 A3 2.18561 0.00002 0.00041 -0.00016 0.00025 2.18586 A4 1.99030 -0.00002 -0.00124 0.00012 -0.00112 1.98918 A5 1.92273 0.00005 0.00090 -0.00031 0.00062 1.92335 A6 1.82652 0.00005 0.00096 0.00065 0.00160 1.82812 A7 1.97052 0.00008 -0.00097 0.00106 0.00010 1.97062 A8 1.92088 0.00000 0.00189 -0.00054 0.00136 1.92224 A9 1.81953 -0.00018 -0.00138 -0.00115 -0.00255 1.81698 A10 2.00266 -0.00006 -0.00010 -0.00032 -0.00043 2.00223 A11 1.89481 0.00013 0.00130 0.00066 0.00197 1.89678 A12 1.86735 0.00000 -0.00134 -0.00064 -0.00199 1.86536 A13 1.99573 -0.00003 -0.00032 -0.00018 -0.00051 1.99522 A14 1.80240 0.00003 0.00066 0.00043 0.00110 1.80350 A15 1.89177 -0.00008 -0.00040 -0.00001 -0.00041 1.89136 A16 2.00717 0.00000 -0.00034 -0.00015 -0.00048 2.00668 A17 2.19777 0.00009 0.00027 0.00047 0.00074 2.19851 A18 2.07798 -0.00009 0.00004 -0.00033 -0.00028 2.07770 A19 1.96027 0.00001 -0.00005 0.00019 0.00014 1.96041 A20 2.13079 -0.00005 -0.00007 -0.00024 -0.00032 2.13047 A21 2.19213 0.00005 0.00013 0.00005 0.00017 2.19230 A22 1.96156 0.00000 -0.00004 -0.00010 -0.00015 1.96141 A23 2.14001 -0.00006 0.00034 -0.00010 0.00024 2.14025 A24 2.18156 0.00006 -0.00032 0.00021 -0.00010 2.18145 A25 2.15424 -0.00006 0.00034 -0.00026 0.00008 2.15433 A26 2.15582 0.00007 0.00061 0.00012 0.00074 2.15656 A27 1.97305 0.00000 -0.00095 0.00014 -0.00081 1.97224 A28 2.15432 -0.00003 0.00009 -0.00009 -0.00001 2.15432 A29 2.15698 0.00005 0.00056 0.00003 0.00059 2.15757 A30 1.97173 -0.00002 -0.00062 0.00005 -0.00057 1.97116 A31 1.87033 -0.00007 -0.00008 -0.00046 -0.00054 1.86979 A32 1.69117 0.00013 -0.00028 0.00056 0.00027 1.69144 A33 1.94102 0.00005 0.00105 0.00051 0.00157 1.94259 A34 2.03540 -0.00016 0.00011 -0.00034 -0.00026 2.03514 D1 3.12410 0.00001 -0.00247 -0.00009 -0.00256 3.12154 D2 0.88747 -0.00013 -0.00094 -0.00137 -0.00230 0.88517 D3 -1.05919 0.00003 -0.00020 -0.00025 -0.00044 -1.05963 D4 -0.01158 0.00003 -0.00332 0.00182 -0.00150 -0.01308 D5 -2.24820 -0.00012 -0.00179 0.00054 -0.00124 -2.24945 D6 2.08832 0.00005 -0.00105 0.00167 0.00061 2.08894 D7 0.03337 -0.00001 0.00077 0.00174 0.00252 0.03589 D8 -3.13350 0.00002 -0.00042 0.00164 0.00121 -3.13229 D9 -3.11457 -0.00002 0.00169 -0.00032 0.00138 -3.11320 D10 0.00174 0.00000 0.00049 -0.00042 0.00007 0.00182 D11 -0.86759 0.00011 -0.00071 -0.00090 -0.00163 -0.86922 D12 2.28539 0.00008 0.00103 -0.00109 -0.00007 2.28531 D13 -3.11503 0.00003 0.00097 -0.00167 -0.00071 -3.11573 D14 0.03795 -0.00001 0.00271 -0.00186 0.00085 0.03880 D15 1.08360 0.00010 0.00007 -0.00086 -0.00080 1.08280 D16 -2.04661 0.00006 0.00181 -0.00105 0.00076 -2.04585 D17 2.95233 -0.00004 -0.00164 -0.00250 -0.00415 2.94817 D18 0.94940 -0.00012 -0.00265 -0.00315 -0.00581 0.94359 D19 -1.18529 -0.00003 -0.00153 -0.00225 -0.00378 -1.18907 D20 3.09497 -0.00011 -0.00253 -0.00290 -0.00543 3.08954 D21 0.93258 -0.00004 -0.00249 -0.00195 -0.00444 0.92814 D22 -1.07035 -0.00012 -0.00350 -0.00260 -0.00609 -1.07644 D23 3.09656 0.00002 0.00008 -0.00090 -0.00082 3.09574 D24 -0.02162 0.00000 0.00119 -0.00081 0.00037 -0.02124 D25 -0.92958 0.00005 0.00070 -0.00084 -0.00014 -0.92973 D26 2.23542 0.00003 0.00180 -0.00075 0.00105 2.23647 D27 1.10867 0.00002 0.00018 -0.00084 -0.00067 1.10800 D28 -2.00951 -0.00001 0.00129 -0.00076 0.00052 -2.00898 D29 0.88842 -0.00006 -0.00214 -0.00142 -0.00355 0.88487 D30 -2.25220 -0.00005 -0.00538 -0.00176 -0.00714 -2.25934 D31 -3.13388 -0.00005 -0.00141 -0.00144 -0.00284 -3.13672 D32 0.00869 -0.00004 -0.00465 -0.00178 -0.00643 0.00226 D33 -1.13409 -0.00008 -0.00103 -0.00102 -0.00203 -1.13613 D34 2.00847 -0.00008 -0.00427 -0.00136 -0.00562 2.00285 D35 -1.02896 -0.00011 -0.00400 -0.00356 -0.00756 -1.03652 D36 3.13455 -0.00005 -0.00360 -0.00311 -0.00670 3.12784 D37 1.01130 0.00000 -0.00339 -0.00313 -0.00651 1.00479 D38 -0.01258 0.00000 0.00206 0.00236 0.00442 -0.00816 D39 3.11731 0.00004 0.00026 0.00255 0.00282 3.12013 D40 3.12800 0.00000 0.00544 0.00272 0.00816 3.13616 D41 -0.02530 0.00003 0.00364 0.00291 0.00656 -0.01874 D42 -3.13932 0.00000 0.00119 0.00017 0.00136 -3.13796 D43 -0.01139 0.00001 0.00142 0.00099 0.00241 -0.00898 D44 0.00338 0.00001 -0.00250 -0.00022 -0.00272 0.00066 D45 3.13131 0.00002 -0.00227 0.00060 -0.00167 3.12964 D46 3.11714 0.00007 0.00108 0.00027 0.00135 3.11849 D47 -0.00488 0.00005 -0.00059 0.00135 0.00076 -0.00412 D48 -0.01161 0.00003 0.00304 0.00006 0.00311 -0.00850 D49 -3.13362 0.00001 0.00137 0.00114 0.00251 -3.13110 D50 0.04576 0.00013 0.00459 0.00432 0.00890 0.05466 D51 -1.89951 0.00013 0.00451 0.00443 0.00894 -1.89057 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.018784 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy=-5.058329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150916 0.474128 -0.015612 2 6 0 -1.681711 0.278701 -0.197493 3 6 0 -2.520825 2.775378 -0.365027 4 6 0 -3.589273 1.742005 -0.073668 5 1 0 -3.773459 -0.394924 0.156562 6 1 0 -4.612406 2.064967 0.043878 7 1 0 -2.894276 3.814888 -0.457293 8 1 0 -1.356419 -0.774563 -0.123456 9 6 0 -1.385554 2.602081 0.641327 10 6 0 -0.915573 1.196641 0.724555 11 6 0 -0.899170 3.626057 1.342904 12 6 0 0.079346 0.766951 1.504537 13 1 0 -0.093751 3.529122 2.058724 14 1 0 -1.260207 4.640829 1.247978 15 1 0 0.649755 1.415839 2.153661 16 1 0 0.409645 -0.260662 1.540768 17 16 0 -1.319469 0.948026 -1.914257 18 8 0 0.128056 1.030272 -2.045832 19 8 0 -2.007926 2.487664 -1.683358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493264 0.000000 3 C 2.411402 2.639237 0.000000 4 C 1.342774 2.407360 1.514705 0.000000 5 H 1.082799 2.225879 3.448473 2.157174 0.000000 6 H 2.161079 3.440636 2.246464 1.079316 2.601460 7 H 3.379590 3.747323 1.108405 2.219692 4.344226 8 H 2.188853 1.104835 3.743832 3.364704 2.462645 9 C 2.841876 2.487854 1.526964 2.471301 3.862529 10 C 2.463054 1.509885 2.501287 2.843107 3.320122 11 C 4.104946 3.766959 2.504086 3.576727 5.083034 12 C 3.582065 2.497322 3.780203 4.110989 4.243948 13 H 4.793968 4.263493 3.511893 4.467613 5.705841 14 H 4.746877 4.614673 2.769630 3.946451 5.732926 15 H 4.476346 3.500963 4.271383 4.799660 5.179971 16 H 3.954723 2.772406 4.630038 4.754832 4.408221 17 S 2.680230 1.877895 2.680034 3.028230 3.480498 18 O 3.896505 2.693784 3.589857 4.267849 4.701441 19 O 2.853443 2.682112 1.443551 2.376503 3.848601 6 7 8 9 10 6 H 0.000000 7 H 2.503071 0.000000 8 H 4.323469 4.851753 0.000000 9 C 3.325359 2.225783 3.462291 0.000000 10 C 3.857964 3.488159 2.190687 1.484275 0.000000 11 C 4.232327 2.693847 4.660980 1.333156 2.506928 12 C 5.082411 4.688403 2.662338 2.501752 1.335240 13 H 5.159613 3.775573 4.987779 2.130065 2.809959 14 H 4.395698 2.502061 5.587178 2.130782 3.500740 15 H 5.706391 5.013250 3.742707 2.799430 2.130878 16 H 5.733257 5.614112 2.480467 3.496717 2.132167 17 S 3.990649 3.580735 2.485084 3.044876 2.681095 18 O 5.282941 4.405909 3.025992 3.461563 2.965112 19 O 3.153622 2.012555 3.674218 2.409273 2.942452 11 12 13 14 15 11 C 0.000000 12 C 3.026236 0.000000 13 H 1.081895 2.822530 0.000000 14 H 1.081259 4.106964 1.803835 0.000000 15 H 2.818077 1.080641 2.242271 3.856005 0.000000 16 H 4.105939 1.080000 3.857999 5.186401 1.801096 17 S 4.237640 3.698327 4.893774 4.862102 4.543638 18 O 4.390537 3.560454 4.810492 5.080608 4.249302 19 O 3.418119 4.180937 4.330344 3.713211 4.789028 16 17 18 19 16 H 0.000000 17 S 4.048205 0.000000 18 O 3.822238 1.455818 0.000000 19 O 4.877801 1.702285 2.611092 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 -0.343605 0.987859 1.703453 2 6 0 -0.460593 -0.399069 1.162546 3 6 0 0.469588 1.400826 -0.528818 4 6 0 0.151485 1.909692 0.861936 5 1 0 -0.650249 1.174942 2.724934 6 1 0 0.311316 2.953018 1.087427 7 1 0 0.834828 2.174731 -1.233256 8 1 0 -0.852655 -1.132828 1.889559 9 6 0 1.380452 0.181369 -0.406870 10 6 0 0.846841 -0.828346 0.541184 11 6 0 2.516981 0.075155 -1.095583 12 6 0 1.426718 -1.998283 0.820216 13 1 0 3.176863 -0.779583 -1.028686 14 1 0 2.869567 0.828038 -1.786938 15 1 0 2.351210 -2.327493 0.367756 16 1 0 1.013627 -2.721515 1.507741 17 16 0 -1.632333 -0.245601 -0.296894 18 8 0 -1.578541 -1.505493 -1.024345 19 8 0 -0.779507 0.978628 -1.116483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594390 1.1190626 0.9672787 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 352.7962020592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001915 0.000970 -0.002506 Ang= 0.38 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) = -0.323560482315E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225390 0.000283177 0.000072653 2 6 -0.000166359 -0.000300996 0.000386548 3 6 0.000019277 -0.000053267 0.000287605 4 6 0.000153237 -0.000158619 -0.000082432 5 1 -0.000048570 -0.000078430 -0.000005764 6 1 -0.000051558 0.000052400 -0.000010035 7 1 -0.000012965 -0.000004107 -0.000021447 8 1 -0.000093365 0.000076553 -0.000108133 9 6 -0.000130727 -0.000090407 -0.000217794 10 6 0.000005710 0.000132817 -0.000082809 11 6 -0.000040239 0.000275244 0.000081097 12 6 0.000063601 -0.000181162 0.000062624 13 1 0.000063504 -0.000055491 0.000006420 14 1 0.000005999 -0.000089230 -0.000011167 15 1 -0.000006715 0.000030455 0.000014630 16 1 -0.000022625 0.000033383 -0.000017844 17 16 0.000111389 -0.000008920 -0.000253271 18 8 0.000032419 0.000044943 0.000065542 19 8 -0.000107404 0.000091656 -0.000166424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386548 RMS 0.000129662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220212 RMS 0.000054280 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 7 8 9 10 11 12 DE= -6.39D-06 DEPred=-5.06D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.0454D+00 8.7295D-02 Trust test= 1.26D+00 RLast= 2.91D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00456 0.01120 0.01239 0.01383 0.01541 Eigenvalues --- 0.01685 0.01939 0.02055 0.02878 0.02927 Eigenvalues --- 0.03400 0.04856 0.05117 0.06990 0.07086 Eigenvalues --- 0.07751 0.09112 0.10020 0.12233 0.12919 Eigenvalues --- 0.14613 0.15699 0.15984 0.16009 0.16031 Eigenvalues --- 0.16099 0.16233 0.18440 0.20850 0.24476 Eigenvalues --- 0.25190 0.26021 0.27206 0.27898 0.28753 Eigenvalues --- 0.30118 0.31343 0.31431 0.31616 0.32257 Eigenvalues --- 0.34124 0.37167 0.37229 0.37371 0.37435 Eigenvalues --- 0.39031 0.53064 0.61036 0.64102 0.75985 Eigenvalues --- 0.78140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.75604393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15222 -0.05998 -0.14630 0.03442 0.01964 Iteration 1 RMS(Cart)= 0.00236308 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82186 -0.00017 0.00001 -0.00065 -0.00065 2.82121 R2 2.53747 -0.00011 -0.00011 -0.00013 -0.00023 2.53724 R3 2.04619 0.00009 -0.00001 0.00018 0.00017 2.04637 R4 2.08784 -0.00011 -0.00006 -0.00025 -0.00031 2.08753 R5 2.85327 -0.00001 -0.00015 0.00007 -0.00008 2.85319 R6 3.54871 0.00022 0.00006 0.00030 0.00036 3.54907 R7 2.86238 -0.00008 -0.00006 -0.00027 -0.00033 2.86205 R8 2.09458 0.00000 0.00001 -0.00002 -0.00001 2.09457 R9 2.88554 -0.00011 -0.00021 -0.00004 -0.00025 2.88530 R10 2.72792 0.00013 0.00036 0.00013 0.00049 2.72840 R11 2.03961 0.00006 -0.00005 0.00013 0.00008 2.03969 R12 2.80487 0.00005 -0.00005 -0.00004 -0.00009 2.80478 R13 2.51930 0.00015 -0.00014 0.00025 0.00011 2.51941 R14 2.52324 0.00010 -0.00005 -0.00005 -0.00009 2.52315 R15 2.04448 0.00006 -0.00001 0.00014 0.00013 2.04461 R16 2.04328 -0.00008 0.00000 -0.00015 -0.00016 2.04313 R17 2.04211 0.00002 0.00001 0.00003 0.00004 2.04215 R18 2.04090 -0.00004 -0.00002 -0.00009 -0.00011 2.04079 R19 2.75110 0.00003 -0.00023 0.00008 -0.00015 2.75095 R20 3.21685 0.00007 0.00016 -0.00007 0.00009 3.21694 A1 2.02584 0.00005 0.00014 0.00014 0.00028 2.02612 A2 2.07146 -0.00003 -0.00020 -0.00013 -0.00033 2.07112 A3 2.18586 -0.00002 0.00007 0.00000 0.00006 2.18593 A4 1.98918 0.00001 -0.00019 -0.00015 -0.00034 1.98884 A5 1.92335 -0.00003 0.00051 -0.00056 -0.00004 1.92331 A6 1.82812 0.00001 0.00006 0.00071 0.00077 1.82889 A7 1.97062 0.00006 0.00006 0.00057 0.00064 1.97126 A8 1.92224 -0.00002 0.00042 -0.00046 -0.00004 1.92220 A9 1.81698 -0.00004 -0.00093 -0.00010 -0.00104 1.81594 A10 2.00223 0.00001 -0.00019 0.00001 -0.00018 2.00205 A11 1.89678 -0.00002 0.00066 0.00030 0.00097 1.89775 A12 1.86536 0.00001 -0.00038 -0.00052 -0.00091 1.86445 A13 1.99522 0.00002 -0.00019 0.00031 0.00011 1.99534 A14 1.80350 -0.00005 0.00029 -0.00032 -0.00002 1.80348 A15 1.89136 0.00003 -0.00027 0.00012 -0.00014 1.89122 A16 2.00668 0.00004 -0.00006 0.00002 -0.00004 2.00664 A17 2.19851 0.00002 0.00024 0.00012 0.00036 2.19887 A18 2.07770 -0.00006 -0.00019 -0.00014 -0.00033 2.07737 A19 1.96041 0.00001 0.00005 0.00013 0.00018 1.96059 A20 2.13047 -0.00001 -0.00010 0.00000 -0.00010 2.13037 A21 2.19230 0.00000 0.00005 -0.00013 -0.00008 2.19222 A22 1.96141 -0.00001 0.00005 -0.00017 -0.00011 1.96129 A23 2.14025 -0.00010 -0.00009 -0.00012 -0.00021 2.14004 A24 2.18145 0.00011 0.00003 0.00029 0.00032 2.18178 A25 2.15433 -0.00006 -0.00009 -0.00020 -0.00029 2.15404 A26 2.15656 0.00000 0.00025 -0.00003 0.00022 2.15678 A27 1.97224 0.00006 -0.00016 0.00022 0.00006 1.97230 A28 2.15432 -0.00002 -0.00005 -0.00006 -0.00011 2.15421 A29 2.15757 -0.00001 0.00021 -0.00010 0.00011 2.15768 A30 1.97116 0.00003 -0.00015 0.00015 0.00000 1.97116 A31 1.86979 -0.00004 -0.00006 -0.00044 -0.00050 1.86929 A32 1.69144 -0.00001 0.00018 0.00000 0.00018 1.69162 A33 1.94259 0.00001 0.00029 0.00002 0.00032 1.94291 A34 2.03514 -0.00005 -0.00034 -0.00015 -0.00050 2.03464 D1 3.12154 0.00005 -0.00045 0.00111 0.00066 3.12220 D2 0.88517 -0.00001 -0.00083 0.00093 0.00010 0.88527 D3 -1.05963 0.00004 0.00000 0.00093 0.00093 -1.05870 D4 -0.01308 0.00003 -0.00073 0.00022 -0.00052 -0.01360 D5 -2.24945 -0.00004 -0.00111 0.00004 -0.00107 -2.25052 D6 2.08894 0.00001 -0.00029 0.00004 -0.00025 2.08869 D7 0.03589 -0.00001 0.00032 -0.00058 -0.00026 0.03563 D8 -3.13229 -0.00001 -0.00015 -0.00057 -0.00073 -3.13301 D9 -3.11320 0.00001 0.00062 0.00038 0.00100 -3.11220 D10 0.00182 0.00002 0.00015 0.00038 0.00053 0.00235 D11 -0.86922 0.00004 0.00038 -0.00161 -0.00123 -0.87044 D12 2.28531 0.00001 0.00050 -0.00218 -0.00168 2.28364 D13 -3.11573 0.00000 0.00015 -0.00140 -0.00125 -3.11698 D14 0.03880 -0.00003 0.00027 -0.00197 -0.00170 0.03711 D15 1.08280 0.00002 0.00020 -0.00108 -0.00087 1.08193 D16 -2.04585 -0.00001 0.00032 -0.00165 -0.00133 -2.04717 D17 2.94817 -0.00007 -0.00060 -0.00171 -0.00231 2.94586 D18 0.94359 -0.00007 -0.00097 -0.00161 -0.00259 0.94101 D19 -1.18907 -0.00006 -0.00057 -0.00171 -0.00228 -1.19135 D20 3.08954 -0.00006 -0.00094 -0.00162 -0.00256 3.08698 D21 0.92814 -0.00003 -0.00082 -0.00133 -0.00216 0.92598 D22 -1.07644 -0.00003 -0.00119 -0.00124 -0.00243 -1.07887 D23 3.09574 0.00000 0.00029 0.00004 0.00032 3.09606 D24 -0.02124 -0.00001 0.00071 0.00003 0.00074 -0.02050 D25 -0.92973 0.00002 0.00045 0.00073 0.00118 -0.92855 D26 2.23647 0.00001 0.00088 0.00072 0.00160 2.23807 D27 1.10800 0.00004 0.00027 0.00075 0.00102 1.10903 D28 -2.00898 0.00003 0.00070 0.00074 0.00144 -2.00754 D29 0.88487 -0.00004 -0.00081 -0.00153 -0.00233 0.88253 D30 -2.25934 -0.00002 -0.00191 -0.00116 -0.00306 -2.26240 D31 -3.13672 -0.00003 -0.00065 -0.00100 -0.00165 -3.13836 D32 0.00226 -0.00001 -0.00175 -0.00063 -0.00237 -0.00012 D33 -1.13613 -0.00006 -0.00057 -0.00114 -0.00170 -1.13782 D34 2.00285 -0.00004 -0.00166 -0.00076 -0.00242 2.00042 D35 -1.03652 0.00001 -0.00136 -0.00174 -0.00310 -1.03962 D36 3.12784 0.00001 -0.00112 -0.00135 -0.00246 3.12538 D37 1.00479 0.00000 -0.00093 -0.00160 -0.00252 1.00227 D38 -0.00816 -0.00001 0.00043 0.00193 0.00236 -0.00580 D39 3.12013 0.00002 0.00031 0.00251 0.00282 3.12295 D40 3.13616 -0.00003 0.00157 0.00154 0.00312 3.13928 D41 -0.01874 0.00000 0.00145 0.00213 0.00358 -0.01516 D42 -3.13796 0.00001 0.00052 0.00035 0.00087 -3.13709 D43 -0.00898 -0.00001 0.00069 -0.00036 0.00033 -0.00865 D44 0.00066 0.00004 -0.00073 0.00077 0.00004 0.00070 D45 3.12964 0.00001 -0.00055 0.00006 -0.00050 3.12914 D46 3.11849 0.00003 0.00104 0.00045 0.00149 3.11997 D47 -0.00412 0.00002 0.00019 0.00122 0.00141 -0.00271 D48 -0.00850 -0.00001 0.00117 -0.00019 0.00098 -0.00752 D49 -3.13110 -0.00001 0.00032 0.00058 0.00090 -3.13020 D50 0.05466 0.00004 0.00148 0.00212 0.00361 0.05827 D51 -1.89057 0.00009 0.00138 0.00261 0.00399 -1.88658 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009078 0.001800 NO RMS Displacement 0.002363 0.001200 NO Predicted change in Energy=-1.235794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150674 0.473461 -0.015683 2 6 0 -1.681748 0.278660 -0.197684 3 6 0 -2.522024 2.775010 -0.363787 4 6 0 -3.589784 1.740975 -0.073161 5 1 0 -3.772817 -0.396267 0.155086 6 1 0 -4.613128 2.063576 0.043935 7 1 0 -2.896215 3.814318 -0.455239 8 1 0 -1.356585 -0.774544 -0.124675 9 6 0 -1.385419 2.601925 0.640897 10 6 0 -0.915945 1.196404 0.724771 11 6 0 -0.896905 3.626484 1.340249 12 6 0 0.077835 0.766100 1.505779 13 1 0 -0.089857 3.529629 2.054347 14 1 0 -1.257120 4.641413 1.244814 15 1 0 0.647219 1.414554 2.156270 16 1 0 0.408156 -0.261455 1.541717 17 16 0 -1.318116 0.950033 -1.913564 18 8 0 0.129441 1.035076 -2.042100 19 8 0 -2.010446 2.488048 -1.683076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492922 0.000000 3 C 2.411121 2.639208 0.000000 4 C 1.342651 2.407171 1.514530 0.000000 5 H 1.082891 2.225431 3.448291 2.157175 0.000000 6 H 2.161201 3.440537 2.246128 1.079359 2.601789 7 H 3.379243 3.747285 1.108397 2.219408 4.343957 8 H 2.188185 1.104672 3.743629 3.364174 2.461613 9 C 2.842108 2.487687 1.526833 2.471910 3.863268 10 C 2.462708 1.509845 2.501289 2.843003 3.320069 11 C 4.106042 3.766848 2.503948 3.578333 5.085077 12 C 3.581028 2.497102 3.780247 4.110336 4.242993 13 H 4.795184 4.263163 3.511732 4.469347 5.708244 14 H 4.748286 4.614620 2.769663 3.948533 5.735369 15 H 4.475157 3.500777 4.271490 4.798865 5.178854 16 H 3.953590 2.772172 4.630013 4.754059 4.406978 17 S 2.680922 1.878088 2.679879 3.028721 3.481005 18 O 3.896271 2.693407 3.588088 4.267042 4.701488 19 O 2.852872 2.682505 1.443809 2.375764 3.847606 6 7 8 9 10 6 H 0.000000 7 H 2.502411 0.000000 8 H 4.323011 4.851535 0.000000 9 C 3.326302 2.225740 3.462293 0.000000 10 C 3.858067 3.488176 2.190971 1.484227 0.000000 11 C 4.234787 2.693752 4.661154 1.333214 2.506884 12 C 5.081886 4.688519 2.662616 2.501876 1.335191 13 H 5.162465 3.775542 4.987849 2.130013 2.809650 14 H 4.398879 2.502178 5.587305 2.130889 3.500704 15 H 5.705649 5.013459 3.743005 2.799611 2.130789 16 H 5.732574 5.614146 2.480813 3.496760 2.132134 17 S 3.991101 3.580677 2.485109 3.042787 2.680159 18 O 5.282169 4.404193 3.026469 3.456630 2.962168 19 O 3.152253 2.012751 3.674324 2.409249 2.943469 11 12 13 14 15 11 C 0.000000 12 C 3.026436 0.000000 13 H 1.081963 2.822435 0.000000 14 H 1.081177 4.107098 1.803860 0.000000 15 H 2.818305 1.080661 2.242144 3.856148 0.000000 16 H 4.106074 1.079941 3.857865 5.186464 1.801064 17 S 4.234160 3.697894 4.889505 4.858535 4.543333 18 O 4.382815 3.558435 4.801226 5.072674 4.247164 19 O 3.417090 4.182681 4.329190 3.711740 4.791258 16 17 18 19 16 H 0.000000 17 S 4.048047 0.000000 18 O 3.821311 1.455739 0.000000 19 O 4.879416 1.702333 2.611349 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 -0.347422 0.987918 1.703196 2 6 0 -0.460269 -0.399342 1.163206 3 6 0 0.465698 1.402334 -0.528529 4 6 0 0.145268 1.910821 0.861639 5 1 0 -0.656099 1.174634 2.724229 6 1 0 0.301516 2.954918 1.086283 7 1 0 0.829250 2.177094 -1.232887 8 1 0 -0.851096 -1.133259 1.890475 9 6 0 1.378820 0.184699 -0.406900 10 6 0 0.848621 -0.825279 0.542711 11 6 0 2.514143 0.079664 -1.097892 12 6 0 1.432384 -1.992613 0.824289 13 1 0 3.175154 -0.774343 -1.031705 14 1 0 2.864247 0.832269 -1.790680 15 1 0 2.358721 -2.319010 0.373519 16 1 0 1.021160 -2.716326 1.512335 17 16 0 -1.630620 -0.251186 -0.298145 18 8 0 -1.569239 -1.510864 -1.025207 19 8 0 -0.782811 0.977587 -1.116238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583762 1.1199438 0.9682524 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 352.8223397795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000356 0.000186 -0.001531 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) = -0.323576582676E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037558 0.000095763 0.000000773 2 6 -0.000015588 -0.000235701 0.000297349 3 6 0.000015675 0.000020059 0.000114749 4 6 0.000047173 -0.000020310 0.000008597 5 1 -0.000056265 -0.000041828 0.000026568 6 1 -0.000047076 0.000015401 0.000004676 7 1 0.000001013 0.000009088 -0.000010631 8 1 -0.000017741 0.000016655 -0.000087377 9 6 -0.000120105 -0.000006818 -0.000135971 10 6 -0.000027680 0.000085267 -0.000031228 11 6 0.000004774 0.000181639 0.000066783 12 6 0.000116562 -0.000129542 0.000122255 13 1 0.000036579 -0.000044442 0.000004097 14 1 -0.000019363 -0.000065523 -0.000012539 15 1 0.000014592 0.000028332 -0.000005424 16 1 -0.000032761 0.000003251 -0.000003052 17 16 -0.000045633 0.000012909 -0.000296426 18 8 0.000121186 0.000052085 0.000029426 19 8 -0.000012902 0.000023715 -0.000092624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297349 RMS 0.000087918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271776 RMS 0.000044920 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 7 8 9 10 11 12 13 DE= -1.61D-06 DEPred=-1.24D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 5.0454D+00 4.1431D-02 Trust test= 1.30D+00 RLast= 1.38D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00350 0.01137 0.01220 0.01412 0.01498 Eigenvalues --- 0.01783 0.01933 0.02131 0.02848 0.02938 Eigenvalues --- 0.03410 0.04654 0.04919 0.06824 0.07281 Eigenvalues --- 0.07784 0.09063 0.10021 0.12029 0.13251 Eigenvalues --- 0.14608 0.15609 0.15980 0.16009 0.16031 Eigenvalues --- 0.16086 0.16248 0.18420 0.20888 0.24317 Eigenvalues --- 0.25165 0.26084 0.26848 0.27902 0.28590 Eigenvalues --- 0.29512 0.31297 0.31410 0.31588 0.31621 Eigenvalues --- 0.33701 0.37130 0.37228 0.37277 0.37640 Eigenvalues --- 0.40723 0.54469 0.61158 0.64063 0.74228 Eigenvalues --- 0.77803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.02260641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45321 -0.33947 -0.25030 0.12344 0.01311 Iteration 1 RMS(Cart)= 0.00216650 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 0.00004 -0.00023 0.00021 -0.00003 2.82119 R2 2.53724 0.00001 -0.00012 0.00006 -0.00006 2.53719 R3 2.04637 0.00007 0.00024 0.00005 0.00029 2.04666 R4 2.08753 -0.00003 -0.00022 -0.00001 -0.00023 2.08730 R5 2.85319 0.00006 0.00010 0.00006 0.00015 2.85335 R6 3.54907 0.00027 0.00052 0.00024 0.00076 3.54983 R7 2.86205 0.00000 -0.00016 0.00008 -0.00008 2.86197 R8 2.09457 0.00001 0.00004 -0.00001 0.00003 2.09459 R9 2.88530 -0.00005 -0.00018 -0.00012 -0.00031 2.88499 R10 2.72840 0.00011 0.00042 0.00010 0.00052 2.72892 R11 2.03969 0.00005 0.00015 0.00003 0.00018 2.03988 R12 2.80478 0.00009 0.00003 0.00016 0.00019 2.80497 R13 2.51941 0.00009 0.00014 -0.00001 0.00013 2.51954 R14 2.52315 0.00017 0.00007 0.00018 0.00025 2.52339 R15 2.04461 0.00003 0.00010 0.00004 0.00014 2.04475 R16 2.04313 -0.00005 -0.00016 -0.00006 -0.00022 2.04291 R17 2.04215 0.00002 0.00004 0.00003 0.00007 2.04222 R18 2.04079 -0.00001 -0.00009 0.00000 -0.00009 2.04070 R19 2.75095 0.00012 -0.00009 0.00019 0.00009 2.75104 R20 3.21694 0.00005 0.00028 -0.00019 0.00009 3.21703 A1 2.02612 0.00001 0.00018 0.00003 0.00021 2.02633 A2 2.07112 0.00002 -0.00016 0.00013 -0.00003 2.07110 A3 2.18593 -0.00003 -0.00002 -0.00016 -0.00018 2.18574 A4 1.98884 0.00002 0.00005 0.00011 0.00016 1.98899 A5 1.92331 -0.00004 0.00009 -0.00047 -0.00037 1.92294 A6 1.82889 -0.00001 0.00008 0.00044 0.00052 1.82942 A7 1.97126 0.00003 0.00058 0.00019 0.00076 1.97202 A8 1.92220 -0.00002 -0.00025 -0.00036 -0.00061 1.92159 A9 1.81594 0.00000 -0.00066 0.00010 -0.00056 1.81538 A10 2.00205 0.00001 -0.00017 0.00019 0.00002 2.00207 A11 1.89775 -0.00003 0.00056 -0.00013 0.00043 1.89818 A12 1.86445 0.00002 -0.00031 -0.00012 -0.00043 1.86402 A13 1.99534 0.00000 0.00002 0.00001 0.00003 1.99537 A14 1.80348 -0.00002 -0.00002 -0.00006 -0.00008 1.80340 A15 1.89122 0.00002 -0.00017 0.00010 -0.00006 1.89116 A16 2.00664 0.00002 0.00005 -0.00005 0.00000 2.00665 A17 2.19887 -0.00001 0.00024 -0.00010 0.00015 2.19901 A18 2.07737 -0.00001 -0.00030 0.00014 -0.00016 2.07721 A19 1.96059 0.00003 0.00012 0.00018 0.00030 1.96089 A20 2.13037 -0.00002 -0.00008 -0.00007 -0.00015 2.13022 A21 2.19222 -0.00002 -0.00005 -0.00011 -0.00015 2.19207 A22 1.96129 -0.00003 0.00000 -0.00017 -0.00017 1.96113 A23 2.14004 -0.00004 -0.00024 0.00000 -0.00024 2.13980 A24 2.18178 0.00007 0.00024 0.00018 0.00042 2.18220 A25 2.15404 -0.00003 -0.00028 -0.00010 -0.00038 2.15366 A26 2.15678 -0.00003 0.00010 -0.00016 -0.00005 2.15672 A27 1.97230 0.00006 0.00017 0.00026 0.00043 1.97273 A28 2.15421 -0.00001 -0.00010 0.00001 -0.00009 2.15411 A29 2.15768 -0.00002 0.00003 -0.00013 -0.00010 2.15758 A30 1.97116 0.00003 0.00006 0.00013 0.00020 1.97136 A31 1.86929 -0.00002 -0.00021 -0.00022 -0.00043 1.86886 A32 1.69162 -0.00002 0.00028 -0.00012 0.00016 1.69177 A33 1.94291 -0.00001 0.00004 -0.00011 -0.00006 1.94284 A34 2.03464 0.00001 -0.00050 0.00018 -0.00031 2.03433 D1 3.12220 0.00003 0.00062 0.00010 0.00072 3.12292 D2 0.88527 0.00000 -0.00029 0.00016 -0.00013 0.88514 D3 -1.05870 0.00002 0.00039 0.00002 0.00041 -1.05829 D4 -0.01360 0.00003 0.00049 0.00057 0.00106 -0.01253 D5 -2.25052 -0.00001 -0.00041 0.00063 0.00021 -2.25031 D6 2.08869 0.00002 0.00027 0.00049 0.00075 2.08944 D7 0.03563 0.00001 -0.00004 0.00055 0.00051 0.03614 D8 -3.13301 0.00000 -0.00001 0.00010 0.00009 -3.13292 D9 -3.11220 0.00001 0.00010 0.00005 0.00014 -3.11205 D10 0.00235 0.00000 0.00013 -0.00040 -0.00027 0.00208 D11 -0.87044 0.00001 -0.00025 -0.00121 -0.00146 -0.87191 D12 2.28364 0.00000 -0.00031 -0.00189 -0.00220 2.28144 D13 -3.11698 -0.00002 -0.00086 -0.00112 -0.00198 -3.11896 D14 0.03711 -0.00003 -0.00092 -0.00180 -0.00272 0.03439 D15 1.08193 -0.00002 -0.00045 -0.00085 -0.00130 1.08063 D16 -2.04717 -0.00002 -0.00051 -0.00153 -0.00203 -2.04921 D17 2.94586 -0.00006 -0.00093 -0.00133 -0.00226 2.94360 D18 0.94101 -0.00003 -0.00103 -0.00111 -0.00213 0.93887 D19 -1.19135 -0.00005 -0.00096 -0.00113 -0.00209 -1.19344 D20 3.08698 -0.00002 -0.00105 -0.00091 -0.00196 3.08502 D21 0.92598 -0.00002 -0.00079 -0.00103 -0.00182 0.92416 D22 -1.07887 0.00001 -0.00089 -0.00081 -0.00170 -1.08057 D23 3.09606 0.00000 0.00027 -0.00043 -0.00016 3.09590 D24 -0.02050 0.00000 0.00023 -0.00001 0.00022 -0.02028 D25 -0.92855 -0.00002 0.00065 -0.00037 0.00028 -0.92827 D26 2.23807 -0.00001 0.00061 0.00005 0.00066 2.23873 D27 1.10903 0.00000 0.00058 -0.00038 0.00020 1.10922 D28 -2.00754 0.00001 0.00054 0.00004 0.00058 -2.00696 D29 0.88253 0.00000 -0.00121 -0.00069 -0.00190 0.88063 D30 -2.26240 0.00001 -0.00142 -0.00073 -0.00214 -2.26455 D31 -3.13836 -0.00001 -0.00093 -0.00054 -0.00147 -3.13983 D32 -0.00012 0.00000 -0.00114 -0.00057 -0.00171 -0.00183 D33 -1.13782 -0.00002 -0.00105 -0.00054 -0.00159 -1.13941 D34 2.00042 -0.00001 -0.00126 -0.00057 -0.00183 1.99859 D35 -1.03962 0.00001 -0.00118 -0.00115 -0.00234 -1.04196 D36 3.12538 0.00000 -0.00084 -0.00128 -0.00212 3.12326 D37 1.00227 0.00000 -0.00077 -0.00132 -0.00209 1.00018 D38 -0.00580 0.00000 0.00101 0.00142 0.00243 -0.00337 D39 3.12295 0.00001 0.00107 0.00211 0.00318 3.12613 D40 3.13928 -0.00001 0.00123 0.00145 0.00268 -3.14123 D41 -0.01516 0.00000 0.00128 0.00215 0.00343 -0.01173 D42 -3.13709 0.00001 0.00046 0.00026 0.00072 -3.13637 D43 -0.00865 0.00001 0.00029 0.00029 0.00058 -0.00807 D44 0.00070 0.00002 0.00022 0.00022 0.00045 0.00115 D45 3.12914 0.00002 0.00005 0.00025 0.00031 3.12945 D46 3.11997 -0.00001 0.00041 0.00024 0.00065 3.12063 D47 -0.00271 -0.00001 0.00084 -0.00060 0.00024 -0.00247 D48 -0.00752 -0.00002 0.00035 -0.00052 -0.00017 -0.00769 D49 -3.13020 -0.00002 0.00078 -0.00137 -0.00059 -3.13079 D50 0.05827 0.00000 0.00134 0.00153 0.00287 0.06114 D51 -1.88658 0.00004 0.00143 0.00186 0.00329 -1.88329 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008792 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-6.624996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150310 0.472817 -0.015861 2 6 0 -1.681378 0.278527 -0.198244 3 6 0 -2.522930 2.774792 -0.363020 4 6 0 -3.590006 1.740141 -0.072300 5 1 0 -3.772221 -0.397305 0.154722 6 1 0 -4.613513 2.062366 0.045298 7 1 0 -2.897652 3.813986 -0.453775 8 1 0 -1.355903 -0.774563 -0.126806 9 6 0 -1.385191 2.601884 0.640165 10 6 0 -0.916104 1.196180 0.724873 11 6 0 -0.895050 3.626952 1.337761 12 6 0 0.076276 0.765136 1.507476 13 1 0 -0.086591 3.530074 2.050369 14 1 0 -1.255094 4.641790 1.242040 15 1 0 0.644982 1.413266 2.158943 16 1 0 0.405589 -0.262670 1.544006 17 16 0 -1.317045 0.951837 -1.913657 18 8 0 0.130596 1.039728 -2.039866 19 8 0 -2.012586 2.488462 -1.683226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492908 0.000000 3 C 2.411061 2.639451 0.000000 4 C 1.342621 2.407289 1.514487 0.000000 5 H 1.083044 2.225524 3.448331 2.157178 0.000000 6 H 2.161335 3.440758 2.246066 1.079456 2.601870 7 H 3.379204 3.747545 1.108412 2.219394 4.343974 8 H 2.188186 1.104552 3.743751 3.364213 2.461742 9 C 2.842348 2.487698 1.526672 2.472128 3.863767 10 C 2.462441 1.509926 2.501483 2.842733 3.319890 11 C 4.106953 3.766905 2.503762 3.579262 5.086486 12 C 3.580064 2.497121 3.780654 4.109495 4.241714 13 H 4.796092 4.262882 3.511502 4.470291 5.709786 14 H 4.749157 4.614564 2.769351 3.949540 5.736782 15 H 4.474198 3.500844 4.271968 4.797959 5.177523 16 H 3.952030 2.771959 4.630243 4.752734 4.404808 17 S 2.681781 1.878491 2.679888 3.029583 3.482278 18 O 3.896451 2.693372 3.586567 4.266706 4.702474 19 O 2.852604 2.683037 1.444085 2.375568 3.847339 6 7 8 9 10 6 H 0.000000 7 H 2.502285 0.000000 8 H 4.323171 4.851668 0.000000 9 C 3.326712 2.225631 3.462585 0.000000 10 C 3.857841 3.488360 2.191486 1.484325 0.000000 11 C 4.236196 2.693510 4.661618 1.333283 2.506936 12 C 5.080835 4.688948 2.663211 2.502350 1.335321 13 H 5.164059 3.775369 4.988101 2.129924 2.809287 14 H 4.400523 2.501808 5.587556 2.130821 3.500658 15 H 5.704436 5.013981 3.743633 2.800196 2.130885 16 H 5.730908 5.614415 2.481230 3.497069 2.132157 17 S 3.992177 3.580708 2.484915 3.041267 2.679981 18 O 5.282071 4.402553 3.026737 3.452609 2.960379 19 O 3.151853 2.012934 3.674372 2.409281 2.944691 11 12 13 14 15 11 C 0.000000 12 C 3.026924 0.000000 13 H 1.082036 2.822435 0.000000 14 H 1.081059 4.107487 1.804081 0.000000 15 H 2.818944 1.080698 2.242289 3.856730 0.000000 16 H 4.106503 1.079892 3.857921 5.186789 1.801172 17 S 4.231553 3.698696 4.886187 4.855720 4.544065 18 O 4.376533 3.558369 4.793643 5.066152 4.246660 19 O 3.416344 4.184946 4.328296 3.710498 4.793847 16 17 18 19 16 H 0.000000 17 S 4.049435 0.000000 18 O 3.823088 1.455788 0.000000 19 O 4.881733 1.702378 2.611369 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 -0.349648 0.987228 1.703607 2 6 0 -0.459544 -0.400323 1.163791 3 6 0 0.462122 1.403709 -0.528161 4 6 0 0.141110 1.911233 0.862178 5 1 0 -0.658526 1.173357 2.724848 6 1 0 0.295212 2.955751 1.086806 7 1 0 0.823916 2.179347 -1.232482 8 1 0 -0.849491 -1.134872 1.890712 9 6 0 1.377122 0.187568 -0.407731 10 6 0 0.850517 -0.823038 0.543365 11 6 0 2.511147 0.083874 -1.101186 12 6 0 1.438194 -1.988035 0.827087 13 1 0 3.173068 -0.769612 -1.036190 14 1 0 2.858763 0.836818 -1.794675 15 1 0 2.365713 -2.312048 0.376939 16 1 0 1.029419 -2.711657 1.516610 17 16 0 -1.629698 -0.255621 -0.298579 18 8 0 -1.562308 -1.514687 -1.026267 19 8 0 -0.786321 0.977131 -1.115358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574143 1.1203076 0.9689606 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 352.8278305575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000113 -0.000098 -0.001268 Ang= 0.15 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) = -0.323585445533E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012726 -0.000008631 0.000016991 2 6 -0.000018462 -0.000074796 0.000179430 3 6 -0.000007320 0.000006870 -0.000037135 4 6 0.000015434 0.000036534 -0.000002001 5 1 -0.000010222 0.000009351 0.000006989 6 1 -0.000004867 -0.000014394 0.000004123 7 1 0.000001484 -0.000002070 -0.000008123 8 1 0.000004677 -0.000000995 -0.000032050 9 6 -0.000018636 -0.000025132 -0.000034186 10 6 0.000036555 -0.000003496 0.000045140 11 6 0.000030286 0.000039819 0.000051425 12 6 -0.000034266 0.000002841 0.000039943 13 1 0.000006184 -0.000014883 -0.000002883 14 1 -0.000018312 -0.000011601 -0.000008416 15 1 0.000010276 0.000011095 -0.000029042 16 1 -0.000018429 -0.000004413 -0.000007551 17 16 -0.000091888 0.000052988 -0.000212801 18 8 0.000093340 0.000038024 0.000007599 19 8 0.000011442 -0.000037111 0.000022549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212801 RMS 0.000047360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193269 RMS 0.000025384 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 7 8 9 10 11 12 13 14 DE= -8.86D-07 DEPred=-6.62D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.21D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00320 0.01116 0.01259 0.01362 0.01441 Eigenvalues --- 0.01751 0.01942 0.02094 0.02856 0.02951 Eigenvalues --- 0.03452 0.04431 0.04900 0.06725 0.07345 Eigenvalues --- 0.07784 0.08910 0.10034 0.11917 0.13199 Eigenvalues --- 0.14716 0.15433 0.15876 0.15992 0.16022 Eigenvalues --- 0.16034 0.16146 0.18438 0.20772 0.23923 Eigenvalues --- 0.24839 0.25407 0.26370 0.28100 0.28881 Eigenvalues --- 0.29662 0.31364 0.31463 0.31573 0.31841 Eigenvalues --- 0.33918 0.37096 0.37230 0.37287 0.37713 Eigenvalues --- 0.40052 0.54911 0.62248 0.63041 0.73648 Eigenvalues --- 0.78638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34501093D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53238 -0.53069 -0.14956 0.16955 -0.02168 Iteration 1 RMS(Cart)= 0.00099505 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82119 0.00000 -0.00013 0.00005 -0.00007 2.82112 R2 2.53719 0.00001 -0.00003 0.00001 -0.00001 2.53717 R3 2.04666 0.00000 0.00013 -0.00007 0.00006 2.04671 R4 2.08730 0.00000 -0.00014 0.00005 -0.00009 2.08721 R5 2.85335 0.00001 0.00000 0.00002 0.00002 2.85337 R6 3.54983 0.00019 0.00058 0.00017 0.00074 3.55057 R7 2.86197 -0.00001 -0.00005 -0.00006 -0.00011 2.86186 R8 2.09459 0.00000 0.00001 -0.00002 0.00000 2.09459 R9 2.88499 0.00002 -0.00011 0.00009 -0.00002 2.88497 R10 2.72892 0.00000 0.00006 -0.00006 -0.00001 2.72892 R11 2.03988 0.00000 0.00010 -0.00006 0.00003 2.03991 R12 2.80497 0.00000 0.00009 -0.00005 0.00004 2.80501 R13 2.51954 0.00004 0.00010 0.00000 0.00009 2.51963 R14 2.52339 -0.00003 0.00014 -0.00018 -0.00004 2.52335 R15 2.04475 0.00000 0.00008 -0.00003 0.00005 2.04480 R16 2.04291 0.00000 -0.00012 0.00004 -0.00008 2.04283 R17 2.04222 -0.00001 0.00004 -0.00004 -0.00001 2.04222 R18 2.04070 0.00000 -0.00004 0.00001 -0.00003 2.04067 R19 2.75104 0.00009 0.00012 0.00005 0.00016 2.75120 R20 3.21703 -0.00003 0.00013 -0.00015 -0.00002 3.21701 A1 2.02633 0.00000 0.00007 0.00000 0.00006 2.02639 A2 2.07110 0.00001 0.00006 0.00004 0.00010 2.07119 A3 2.18574 -0.00001 -0.00012 -0.00004 -0.00016 2.18558 A4 1.98899 0.00001 0.00020 0.00005 0.00026 1.98925 A5 1.92294 -0.00002 -0.00029 -0.00012 -0.00041 1.92253 A6 1.82942 -0.00002 0.00011 0.00005 0.00016 1.82958 A7 1.97202 0.00000 0.00036 0.00005 0.00040 1.97243 A8 1.92159 0.00000 -0.00047 -0.00006 -0.00053 1.92106 A9 1.81538 0.00002 0.00005 0.00002 0.00007 1.81545 A10 2.00207 0.00000 0.00008 -0.00004 0.00004 2.00211 A11 1.89818 -0.00002 -0.00004 0.00003 -0.00001 1.89817 A12 1.86402 0.00001 0.00002 -0.00012 -0.00010 1.86392 A13 1.99537 0.00001 0.00009 -0.00002 0.00007 1.99544 A14 1.80340 -0.00001 -0.00018 0.00007 -0.00011 1.80330 A15 1.89116 0.00002 0.00003 0.00007 0.00010 1.89126 A16 2.00665 0.00001 0.00006 0.00000 0.00005 2.00670 A17 2.19901 -0.00002 -0.00003 -0.00007 -0.00010 2.19891 A18 2.07721 0.00001 -0.00003 0.00008 0.00005 2.07725 A19 1.96089 0.00001 0.00013 0.00003 0.00016 1.96105 A20 2.13022 0.00002 -0.00003 0.00005 0.00001 2.13023 A21 2.19207 -0.00003 -0.00010 -0.00007 -0.00017 2.19189 A22 1.96113 -0.00001 -0.00008 -0.00002 -0.00009 1.96103 A23 2.13980 0.00000 -0.00014 0.00007 -0.00007 2.13972 A24 2.18220 0.00000 0.00023 -0.00005 0.00018 2.18237 A25 2.15366 -0.00001 -0.00019 0.00001 -0.00019 2.15347 A26 2.15672 -0.00002 -0.00012 -0.00002 -0.00015 2.15658 A27 1.97273 0.00003 0.00032 0.00002 0.00033 1.97307 A28 2.15411 0.00000 -0.00004 -0.00002 -0.00007 2.15405 A29 2.15758 -0.00002 -0.00012 -0.00004 -0.00017 2.15742 A30 1.97136 0.00002 0.00017 0.00005 0.00022 1.97158 A31 1.86886 0.00000 -0.00016 -0.00004 -0.00020 1.86866 A32 1.69177 -0.00004 0.00002 -0.00002 0.00001 1.69178 A33 1.94284 -0.00002 -0.00023 -0.00011 -0.00033 1.94251 A34 2.03433 0.00004 -0.00010 0.00004 -0.00005 2.03427 D1 3.12292 0.00001 0.00068 0.00006 0.00074 3.12366 D2 0.88514 0.00001 0.00028 0.00005 0.00033 0.88547 D3 -1.05829 0.00001 0.00029 0.00006 0.00034 -1.05795 D4 -0.01253 0.00001 0.00064 0.00014 0.00078 -0.01175 D5 -2.25031 0.00001 0.00024 0.00013 0.00037 -2.24994 D6 2.08944 0.00001 0.00025 0.00013 0.00038 2.08983 D7 0.03614 0.00000 -0.00008 0.00011 0.00004 0.03617 D8 -3.13292 0.00000 -0.00017 0.00014 -0.00004 -3.13296 D9 -3.11205 0.00001 -0.00004 0.00003 0.00000 -3.11206 D10 0.00208 0.00001 -0.00013 0.00006 -0.00008 0.00200 D11 -0.87191 -0.00001 -0.00060 -0.00037 -0.00097 -0.87288 D12 2.28144 -0.00001 -0.00124 -0.00044 -0.00168 2.27976 D13 -3.11896 -0.00002 -0.00091 -0.00038 -0.00130 -3.12026 D14 0.03439 -0.00001 -0.00155 -0.00046 -0.00201 0.03238 D15 1.08063 -0.00003 -0.00057 -0.00035 -0.00092 1.07971 D16 -2.04921 -0.00002 -0.00121 -0.00042 -0.00163 -2.05084 D17 2.94360 -0.00003 -0.00068 -0.00050 -0.00117 2.94243 D18 0.93887 0.00000 -0.00040 -0.00036 -0.00076 0.93811 D19 -1.19344 -0.00003 -0.00063 -0.00043 -0.00106 -1.19450 D20 3.08502 0.00001 -0.00035 -0.00030 -0.00065 3.08437 D21 0.92416 -0.00001 -0.00042 -0.00040 -0.00082 0.92334 D22 -1.08057 0.00002 -0.00014 -0.00027 -0.00041 -1.08097 D23 3.09590 0.00000 0.00001 0.00002 0.00003 3.09594 D24 -0.02028 0.00000 0.00010 0.00000 0.00010 -0.02018 D25 -0.92827 -0.00001 0.00016 -0.00001 0.00015 -0.92812 D26 2.23873 -0.00001 0.00025 -0.00003 0.00022 2.23895 D27 1.10922 0.00000 0.00018 0.00003 0.00021 1.10943 D28 -2.00696 0.00001 0.00027 0.00001 0.00028 -2.00668 D29 0.88063 0.00001 -0.00052 -0.00030 -0.00083 0.87981 D30 -2.26455 0.00001 -0.00020 -0.00016 -0.00036 -2.26491 D31 -3.13983 0.00000 -0.00038 -0.00035 -0.00073 -3.14056 D32 -0.00183 0.00000 -0.00006 -0.00021 -0.00027 -0.00210 D33 -1.13941 0.00000 -0.00054 -0.00022 -0.00076 -1.14017 D34 1.99859 0.00001 -0.00022 -0.00008 -0.00030 1.99830 D35 -1.04196 0.00001 -0.00029 -0.00047 -0.00076 -1.04272 D36 3.12326 0.00000 -0.00029 -0.00041 -0.00070 3.12256 D37 1.00018 -0.00001 -0.00031 -0.00046 -0.00077 0.99941 D38 -0.00337 0.00000 0.00071 0.00049 0.00120 -0.00217 D39 3.12613 0.00000 0.00137 0.00056 0.00193 3.12806 D40 -3.14123 0.00000 0.00038 0.00034 0.00072 -3.14050 D41 -0.01173 -0.00001 0.00103 0.00042 0.00145 -0.01028 D42 -3.13637 0.00000 0.00020 -0.00014 0.00005 -3.13631 D43 -0.00807 0.00000 -0.00003 0.00010 0.00007 -0.00799 D44 0.00115 0.00000 0.00056 0.00002 0.00058 0.00173 D45 3.12945 0.00001 0.00034 0.00026 0.00060 3.13005 D46 3.12063 -0.00003 0.00024 -0.00064 -0.00040 3.12023 D47 -0.00247 -0.00001 0.00001 0.00025 0.00025 -0.00222 D48 -0.00769 -0.00002 -0.00048 -0.00072 -0.00120 -0.00889 D49 -3.13079 0.00000 -0.00071 0.00017 -0.00055 -3.13134 D50 0.06114 -0.00001 0.00040 0.00053 0.00094 0.06208 D51 -1.88329 0.00001 0.00064 0.00061 0.00125 -1.88204 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004165 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-2.081809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149874 0.472598 -0.015648 2 6 0 -1.681022 0.278497 -0.198569 3 6 0 -2.523152 2.774713 -0.362973 4 6 0 -3.589824 1.739836 -0.071869 5 1 0 -3.771714 -0.397565 0.155177 6 1 0 -4.613399 2.061763 0.046108 7 1 0 -2.898113 3.813838 -0.453504 8 1 0 -1.355245 -0.774511 -0.128075 9 6 0 -1.384881 2.601887 0.639607 10 6 0 -0.916051 1.196109 0.724857 11 6 0 -0.894293 3.627050 1.336844 12 6 0 0.075246 0.764713 1.508604 13 1 0 -0.085388 3.530024 2.048962 14 1 0 -1.254478 4.641796 1.241147 15 1 0 0.643973 1.412841 2.160048 16 1 0 0.403813 -0.263295 1.545621 17 16 0 -1.316923 0.952548 -1.914170 18 8 0 0.130769 1.041933 -2.039749 19 8 0 -2.013573 2.488625 -1.683522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492870 0.000000 3 C 2.411048 2.639565 0.000000 4 C 1.342613 2.407299 1.514431 0.000000 5 H 1.083073 2.225576 3.448294 2.157108 0.000000 6 H 2.161288 3.440747 2.246059 1.079473 2.601658 7 H 3.379200 3.747657 1.108410 2.219368 4.343914 8 H 2.188290 1.104503 3.743817 3.364289 2.462040 9 C 2.842258 2.487644 1.526661 2.472064 3.863722 10 C 2.462069 1.509937 2.501627 2.842441 3.319509 11 C 4.107000 3.766861 2.503804 3.579376 5.086591 12 C 3.579117 2.497063 3.780816 4.108709 4.240490 13 H 4.795993 4.262613 3.511498 4.470321 5.709761 14 H 4.749134 4.614444 2.769248 3.949585 5.736808 15 H 4.473364 3.500773 4.272120 4.797230 5.176424 16 H 3.950670 2.771692 4.630264 4.751625 4.402998 17 S 2.682247 1.878883 2.679829 3.029847 3.482959 18 O 3.896632 2.693578 3.585722 4.266431 4.703108 19 O 2.852604 2.683345 1.444080 2.375432 3.847332 6 7 8 9 10 6 H 0.000000 7 H 2.502316 0.000000 8 H 4.323234 4.851730 0.000000 9 C 3.326756 2.225666 3.462697 0.000000 10 C 3.857518 3.488497 2.191741 1.484345 0.000000 11 C 4.236493 2.693609 4.661781 1.333333 2.506885 12 C 5.079825 4.689125 2.663500 2.502465 1.335302 13 H 5.164310 3.775488 4.988090 2.129884 2.808988 14 H 4.400800 2.501778 5.587602 2.130748 3.500549 15 H 5.703491 5.014161 3.743913 2.800325 2.130826 16 H 5.729473 5.614466 2.481307 3.497078 2.132031 17 S 3.992468 3.580598 2.484822 3.040840 2.680389 18 O 5.281854 4.401563 3.026913 3.451028 2.960177 19 O 3.151654 2.012845 3.674352 2.409358 2.945411 11 12 13 14 15 11 C 0.000000 12 C 3.026959 0.000000 13 H 1.082060 2.822186 0.000000 14 H 1.081018 4.107489 1.804265 0.000000 15 H 2.818980 1.080694 2.242046 3.856766 0.000000 16 H 4.106514 1.079875 3.857712 5.186767 1.801286 17 S 4.230918 3.699838 4.885333 4.854943 4.544913 18 O 4.374352 3.559599 4.791125 5.063813 4.247263 19 O 3.416344 4.186252 4.328261 3.710264 4.795091 16 17 18 19 16 H 0.000000 17 S 4.050847 0.000000 18 O 3.825317 1.455875 0.000000 19 O 4.883051 1.702366 2.611134 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 -0.349702 0.985957 1.704286 2 6 0 -0.458613 -0.401448 1.164000 3 6 0 0.460012 1.404399 -0.527848 4 6 0 0.139514 1.910844 0.862942 5 1 0 -0.657970 1.171463 2.725857 6 1 0 0.292654 2.955421 1.088042 7 1 0 0.820547 2.180737 -1.232040 8 1 0 -0.847961 -1.136705 1.890451 9 6 0 1.376146 0.188999 -0.408707 10 6 0 0.851808 -0.822239 0.543000 11 6 0 2.509634 0.086474 -1.103307 12 6 0 1.441850 -1.985841 0.827451 13 1 0 3.172195 -0.766608 -1.039126 14 1 0 2.855849 0.840024 -1.796774 15 1 0 2.369468 -2.308664 0.376666 16 1 0 1.034667 -2.709520 1.517827 17 16 0 -1.629708 -0.257472 -0.298192 18 8 0 -1.559966 -1.515865 -1.026994 19 8 0 -0.788536 0.977182 -1.114348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571951 1.1201990 0.9691989 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 352.8279373362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000245 -0.000612 Ang= -0.08 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) = -0.323588300055E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009242 -0.000051237 -0.000005771 2 6 -0.000009018 -0.000009352 0.000069541 3 6 0.000003054 0.000017197 -0.000040143 4 6 -0.000023372 0.000036472 0.000004215 5 1 0.000004527 0.000011156 0.000002618 6 1 0.000001586 -0.000010916 0.000004715 7 1 0.000001138 0.000003360 0.000003269 8 1 0.000005058 -0.000003843 0.000001468 9 6 0.000009869 0.000005317 0.000024930 10 6 -0.000000616 -0.000017041 0.000004768 11 6 0.000013782 -0.000030048 0.000012014 12 6 0.000007855 0.000027363 -0.000000073 13 1 -0.000005988 0.000004454 -0.000006182 14 1 -0.000004697 0.000012111 -0.000003346 15 1 0.000000479 -0.000002728 -0.000005213 16 1 -0.000006517 -0.000009576 0.000007871 17 16 -0.000042268 0.000067767 -0.000081717 18 8 0.000023120 0.000013959 -0.000000211 19 8 0.000031250 -0.000064414 0.000007247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081717 RMS 0.000024602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083716 RMS 0.000012632 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 7 8 9 10 11 12 13 14 15 DE= -2.85D-07 DEPred=-2.08D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.15D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.01147 0.01239 0.01333 0.01449 Eigenvalues --- 0.01782 0.01932 0.01992 0.02871 0.02951 Eigenvalues --- 0.03521 0.04390 0.04930 0.06704 0.07107 Eigenvalues --- 0.07776 0.08701 0.10010 0.12024 0.12605 Eigenvalues --- 0.14676 0.15555 0.15801 0.15992 0.16027 Eigenvalues --- 0.16039 0.16131 0.18395 0.20685 0.23061 Eigenvalues --- 0.24606 0.25265 0.26324 0.27862 0.28868 Eigenvalues --- 0.29756 0.31368 0.31458 0.31589 0.32037 Eigenvalues --- 0.34152 0.37210 0.37236 0.37376 0.37755 Eigenvalues --- 0.39973 0.55388 0.60117 0.62753 0.74957 Eigenvalues --- 0.79394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.83712069D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20222 -0.15222 -0.15116 0.10119 -0.00003 Iteration 1 RMS(Cart)= 0.00023484 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82112 0.00001 0.00005 -0.00006 -0.00001 2.82111 R2 2.53717 0.00003 0.00002 0.00004 0.00006 2.53723 R3 2.04671 -0.00001 0.00001 -0.00003 -0.00003 2.04669 R4 2.08721 0.00001 0.00000 -0.00001 -0.00001 2.08720 R5 2.85337 0.00000 0.00002 -0.00002 0.00000 2.85337 R6 3.55057 0.00008 0.00015 0.00015 0.00030 3.55087 R7 2.86186 0.00002 0.00001 0.00003 0.00004 2.86190 R8 2.09459 0.00000 0.00000 0.00000 0.00001 2.09460 R9 2.88497 0.00002 0.00001 0.00006 0.00006 2.88503 R10 2.72892 0.00000 -0.00002 -0.00001 -0.00003 2.72888 R11 2.03991 0.00000 0.00001 -0.00001 -0.00001 2.03990 R12 2.80501 -0.00001 0.00003 -0.00002 0.00001 2.80501 R13 2.51963 -0.00001 0.00001 0.00000 0.00001 2.51965 R14 2.52335 0.00000 0.00001 0.00001 0.00003 2.52338 R15 2.04480 -0.00001 0.00000 -0.00002 -0.00002 2.04478 R16 2.04283 0.00001 -0.00001 0.00004 0.00002 2.04285 R17 2.04222 0.00000 0.00000 -0.00001 -0.00001 2.04221 R18 2.04067 0.00001 0.00000 0.00002 0.00002 2.04068 R19 2.75120 0.00002 0.00005 0.00000 0.00006 2.75126 R20 3.21701 -0.00006 -0.00001 -0.00008 -0.00009 3.21692 A1 2.02639 -0.00001 0.00000 -0.00001 -0.00001 2.02638 A2 2.07119 0.00001 0.00005 -0.00001 0.00005 2.07124 A3 2.18558 0.00000 -0.00005 0.00002 -0.00003 2.18555 A4 1.98925 0.00000 0.00009 -0.00003 0.00006 1.98931 A5 1.92253 0.00001 -0.00010 0.00004 -0.00006 1.92247 A6 1.82958 -0.00001 -0.00002 0.00001 -0.00001 1.82957 A7 1.97243 -0.00001 0.00006 -0.00002 0.00003 1.97246 A8 1.92106 0.00001 -0.00013 0.00002 -0.00011 1.92095 A9 1.81545 0.00000 0.00009 -0.00002 0.00007 1.81553 A10 2.00211 0.00000 0.00003 0.00000 0.00003 2.00213 A11 1.89817 0.00000 -0.00008 0.00000 -0.00007 1.89810 A12 1.86392 0.00000 0.00005 -0.00005 0.00000 1.86392 A13 1.99544 0.00000 0.00000 -0.00002 -0.00002 1.99542 A14 1.80330 0.00000 -0.00002 0.00004 0.00001 1.80331 A15 1.89126 0.00000 0.00003 0.00003 0.00007 1.89133 A16 2.00670 -0.00001 0.00002 -0.00001 0.00000 2.00670 A17 2.19891 -0.00001 -0.00005 -0.00003 -0.00008 2.19883 A18 2.07725 0.00001 0.00004 0.00005 0.00008 2.07734 A19 1.96105 0.00000 0.00003 -0.00001 0.00002 1.96108 A20 2.13023 0.00001 0.00001 0.00002 0.00003 2.13026 A21 2.19189 -0.00001 -0.00003 -0.00002 -0.00005 2.19184 A22 1.96103 0.00000 -0.00002 0.00000 -0.00002 1.96101 A23 2.13972 0.00002 -0.00001 0.00006 0.00006 2.13978 A24 2.18237 -0.00002 0.00002 -0.00006 -0.00003 2.18234 A25 2.15347 0.00001 -0.00003 0.00004 0.00001 2.15349 A26 2.15658 0.00000 -0.00005 0.00000 -0.00006 2.15652 A27 1.97307 0.00000 0.00008 -0.00004 0.00004 1.97311 A28 2.15405 0.00000 -0.00001 0.00002 0.00001 2.15406 A29 2.15742 0.00000 -0.00005 0.00001 -0.00004 2.15738 A30 1.97158 0.00000 0.00005 -0.00002 0.00004 1.97162 A31 1.86866 0.00000 -0.00001 -0.00001 -0.00002 1.86865 A32 1.69178 -0.00001 -0.00001 -0.00004 -0.00004 1.69174 A33 1.94251 -0.00001 -0.00010 -0.00006 -0.00016 1.94235 A34 2.03427 0.00003 0.00002 0.00004 0.00007 2.03434 D1 3.12366 0.00000 0.00012 -0.00002 0.00010 3.12376 D2 0.88547 0.00000 0.00005 0.00000 0.00005 0.88553 D3 -1.05795 0.00000 0.00000 0.00000 0.00000 -1.05795 D4 -0.01175 0.00000 0.00026 0.00000 0.00027 -0.01149 D5 -2.24994 0.00000 0.00019 0.00003 0.00022 -2.24972 D6 2.08983 0.00000 0.00014 0.00002 0.00016 2.08999 D7 0.03617 0.00000 0.00006 0.00001 0.00007 0.03624 D8 -3.13296 0.00000 0.00007 0.00008 0.00015 -3.13281 D9 -3.11206 0.00000 -0.00009 -0.00001 -0.00011 -3.11216 D10 0.00200 0.00000 -0.00008 0.00005 -0.00003 0.00197 D11 -0.87288 -0.00001 -0.00014 -0.00003 -0.00017 -0.87305 D12 2.27976 0.00000 -0.00028 -0.00003 -0.00031 2.27945 D13 -3.12026 -0.00001 -0.00024 0.00000 -0.00024 -3.12049 D14 0.03238 0.00000 -0.00037 0.00000 -0.00037 0.03201 D15 1.07971 -0.00001 -0.00016 -0.00001 -0.00017 1.07954 D16 -2.05084 -0.00001 -0.00030 -0.00001 -0.00030 -2.05114 D17 2.94243 0.00000 -0.00012 -0.00013 -0.00024 2.94218 D18 0.93811 0.00001 0.00000 -0.00005 -0.00005 0.93806 D19 -1.19450 -0.00001 -0.00009 -0.00014 -0.00023 -1.19473 D20 3.08437 0.00001 0.00003 -0.00006 -0.00003 3.08433 D21 0.92334 -0.00001 -0.00004 -0.00017 -0.00021 0.92314 D22 -1.08097 0.00001 0.00008 -0.00009 -0.00001 -1.08098 D23 3.09594 0.00000 -0.00003 0.00004 0.00001 3.09594 D24 -0.02018 0.00000 -0.00004 -0.00002 -0.00006 -0.02024 D25 -0.92812 0.00000 -0.00008 0.00001 -0.00006 -0.92818 D26 2.23895 0.00000 -0.00008 -0.00005 -0.00013 2.23882 D27 1.10943 0.00000 -0.00005 0.00003 -0.00002 1.10941 D28 -2.00668 0.00000 -0.00006 -0.00003 -0.00009 -2.00678 D29 0.87981 0.00001 -0.00003 -0.00003 -0.00005 0.87976 D30 -2.26491 0.00000 0.00013 -0.00018 -0.00005 -2.26496 D31 -3.14056 0.00000 -0.00005 -0.00004 -0.00010 -3.14066 D32 -0.00210 0.00000 0.00010 -0.00020 -0.00010 -0.00219 D33 -1.14017 0.00001 -0.00006 0.00001 -0.00005 -1.14022 D34 1.99830 0.00000 0.00009 -0.00014 -0.00005 1.99825 D35 -1.04272 0.00000 0.00004 -0.00011 -0.00007 -1.04279 D36 3.12256 0.00000 0.00000 -0.00011 -0.00011 3.12245 D37 0.99941 0.00000 -0.00001 -0.00012 -0.00012 0.99929 D38 -0.00217 0.00000 0.00013 0.00002 0.00014 -0.00203 D39 3.12806 -0.00001 0.00026 0.00002 0.00028 3.12834 D40 -3.14050 0.00000 -0.00004 0.00018 0.00014 -3.14036 D41 -0.01028 0.00000 0.00010 0.00018 0.00028 -0.01000 D42 -3.13631 0.00000 -0.00004 0.00018 0.00014 -3.13618 D43 -0.00799 0.00000 0.00001 -0.00003 -0.00002 -0.00802 D44 0.00173 0.00000 0.00014 0.00000 0.00014 0.00186 D45 3.13005 0.00000 0.00019 -0.00021 -0.00002 3.13002 D46 3.12023 -0.00001 -0.00020 0.00010 -0.00010 3.12013 D47 -0.00222 -0.00001 -0.00008 -0.00027 -0.00035 -0.00257 D48 -0.00889 0.00000 -0.00035 0.00010 -0.00025 -0.00914 D49 -3.13134 -0.00001 -0.00023 -0.00027 -0.00050 -3.13184 D50 0.06208 0.00000 -0.00003 0.00012 0.00009 0.06217 D51 -1.88204 0.00000 0.00001 0.00016 0.00018 -1.88186 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-3.217709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8789 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,19) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0821 -DE/DX = 0.0 ! ! R16 R(11,14) 1.081 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7024 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 116.1037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6706 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2246 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9754 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1528 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8272 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0117 -DE/DX = 0.0 ! ! A8 A(8,2,17) 110.0686 -DE/DX = 0.0 ! ! A9 A(10,2,17) 104.0178 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7122 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7573 -DE/DX = 0.0 ! ! A12 A(4,3,19) 106.7946 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3301 -DE/DX = 0.0 ! ! A14 A(7,3,19) 103.3212 -DE/DX = 0.0 ! ! A15 A(9,3,19) 108.3613 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9755 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9884 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0179 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3601 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.0533 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.5863 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3589 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.597 -DE/DX = 0.0 ! ! A24 A(9,10,12) 125.0408 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.3849 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.5628 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0484 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4177 -DE/DX = 0.0 ! ! A29 A(10,12,16) 123.611 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9633 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0665 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9321 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2976 -DE/DX = 0.0 ! ! A34 A(3,19,17) 116.5553 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9726 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.7338 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -60.6158 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6734 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.9121 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 119.7382 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0725 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.5051 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3078 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1146 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -50.0121 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 130.6207 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.7775 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) 1.8553 -DE/DX = 0.0 ! ! D15 D(17,2,10,9) 61.8629 -DE/DX = 0.0 ! ! D16 D(17,2,10,12) -117.5043 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 168.5885 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 53.7497 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) -68.4399 -DE/DX = 0.0 ! ! D20 D(8,2,17,19) 176.7212 -DE/DX = 0.0 ! ! D21 D(10,2,17,18) 52.9037 -DE/DX = 0.0 ! ! D22 D(10,2,17,19) -61.9352 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3841 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1562 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1774 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.2823 -DE/DX = 0.0 ! ! D27 D(19,3,4,1) 63.5659 -DE/DX = 0.0 ! ! D28 D(19,3,4,6) -114.9744 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.4093 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -129.7697 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9411 -DE/DX = 0.0 ! ! D32 D(7,3,9,11) -0.1201 -DE/DX = 0.0 ! ! D33 D(19,3,9,10) -65.327 -DE/DX = 0.0 ! ! D34 D(19,3,9,11) 114.4939 -DE/DX = 0.0 ! ! D35 D(4,3,19,17) -59.7434 -DE/DX = 0.0 ! ! D36 D(7,3,19,17) 178.9093 -DE/DX = 0.0 ! ! D37 D(9,3,19,17) 57.2622 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1243 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) 179.2246 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) -179.9377 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) -0.5888 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -179.6974 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) -0.458 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 0.099 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.3384 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 178.7759 -DE/DX = 0.0 ! ! D47 D(2,10,12,16) -0.1273 -DE/DX = 0.0 ! ! D48 D(9,10,12,15) -0.5093 -DE/DX = 0.0 ! ! D49 D(9,10,12,16) -179.4125 -DE/DX = 0.0 ! ! D50 D(2,17,19,3) 3.5569 -DE/DX = 0.0 ! ! D51 D(18,17,19,3) -107.8329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149874 0.472598 -0.015648 2 6 0 -1.681022 0.278497 -0.198569 3 6 0 -2.523152 2.774713 -0.362973 4 6 0 -3.589824 1.739836 -0.071869 5 1 0 -3.771714 -0.397565 0.155177 6 1 0 -4.613399 2.061763 0.046108 7 1 0 -2.898113 3.813838 -0.453504 8 1 0 -1.355245 -0.774511 -0.128075 9 6 0 -1.384881 2.601887 0.639607 10 6 0 -0.916051 1.196109 0.724857 11 6 0 -0.894293 3.627050 1.336844 12 6 0 0.075246 0.764713 1.508604 13 1 0 -0.085388 3.530024 2.048962 14 1 0 -1.254478 4.641796 1.241147 15 1 0 0.643973 1.412841 2.160048 16 1 0 0.403813 -0.263295 1.545621 17 16 0 -1.316923 0.952548 -1.914170 18 8 0 0.130769 1.041933 -2.039749 19 8 0 -2.013573 2.488625 -1.683522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492870 0.000000 3 C 2.411048 2.639565 0.000000 4 C 1.342613 2.407299 1.514431 0.000000 5 H 1.083073 2.225576 3.448294 2.157108 0.000000 6 H 2.161288 3.440747 2.246059 1.079473 2.601658 7 H 3.379200 3.747657 1.108410 2.219368 4.343914 8 H 2.188290 1.104503 3.743817 3.364289 2.462040 9 C 2.842258 2.487644 1.526661 2.472064 3.863722 10 C 2.462069 1.509937 2.501627 2.842441 3.319509 11 C 4.107000 3.766861 2.503804 3.579376 5.086591 12 C 3.579117 2.497063 3.780816 4.108709 4.240490 13 H 4.795993 4.262613 3.511498 4.470321 5.709761 14 H 4.749134 4.614444 2.769248 3.949585 5.736808 15 H 4.473364 3.500773 4.272120 4.797230 5.176424 16 H 3.950670 2.771692 4.630264 4.751625 4.402998 17 S 2.682247 1.878883 2.679829 3.029847 3.482959 18 O 3.896632 2.693578 3.585722 4.266431 4.703108 19 O 2.852604 2.683345 1.444080 2.375432 3.847332 6 7 8 9 10 6 H 0.000000 7 H 2.502316 0.000000 8 H 4.323234 4.851730 0.000000 9 C 3.326756 2.225666 3.462697 0.000000 10 C 3.857518 3.488497 2.191741 1.484345 0.000000 11 C 4.236493 2.693609 4.661781 1.333333 2.506885 12 C 5.079825 4.689125 2.663500 2.502465 1.335302 13 H 5.164310 3.775488 4.988090 2.129884 2.808988 14 H 4.400800 2.501778 5.587602 2.130748 3.500549 15 H 5.703491 5.014161 3.743913 2.800325 2.130826 16 H 5.729473 5.614466 2.481307 3.497078 2.132031 17 S 3.992468 3.580598 2.484822 3.040840 2.680389 18 O 5.281854 4.401563 3.026913 3.451028 2.960177 19 O 3.151654 2.012845 3.674352 2.409358 2.945411 11 12 13 14 15 11 C 0.000000 12 C 3.026959 0.000000 13 H 1.082060 2.822186 0.000000 14 H 1.081018 4.107489 1.804265 0.000000 15 H 2.818980 1.080694 2.242046 3.856766 0.000000 16 H 4.106514 1.079875 3.857712 5.186767 1.801286 17 S 4.230918 3.699838 4.885333 4.854943 4.544913 18 O 4.374352 3.559599 4.791125 5.063813 4.247263 19 O 3.416344 4.186252 4.328261 3.710264 4.795091 16 17 18 19 16 H 0.000000 17 S 4.050847 0.000000 18 O 3.825317 1.455875 0.000000 19 O 4.883051 1.702366 2.611134 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 -0.349702 0.985957 1.704286 2 6 0 -0.458613 -0.401448 1.164000 3 6 0 0.460012 1.404399 -0.527848 4 6 0 0.139514 1.910844 0.862942 5 1 0 -0.657970 1.171463 2.725857 6 1 0 0.292654 2.955421 1.088042 7 1 0 0.820547 2.180737 -1.232040 8 1 0 -0.847961 -1.136705 1.890451 9 6 0 1.376146 0.188999 -0.408707 10 6 0 0.851808 -0.822239 0.543000 11 6 0 2.509634 0.086474 -1.103307 12 6 0 1.441850 -1.985841 0.827451 13 1 0 3.172195 -0.766608 -1.039126 14 1 0 2.855849 0.840024 -1.796774 15 1 0 2.369468 -2.308664 0.376666 16 1 0 1.034667 -2.709520 1.517827 17 16 0 -1.629708 -0.257472 -0.298192 18 8 0 -1.559966 -1.515865 -1.026994 19 8 0 -0.788536 0.977182 -1.114348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571951 1.1201990 0.9691989 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03889 -1.01204 -0.98348 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79887 -0.78180 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52786 -0.51913 -0.50480 -0.49428 Alpha occ. eigenvalues -- -0.47268 -0.46709 -0.45291 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39722 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18333 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20265 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414710 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850322 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835799 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851078 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821051 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047142 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912290 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311749 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839299 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837231 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839180 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822529 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652720 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572416 Mulliken charges: 1 1 C -0.095677 2 C -0.414710 3 C 0.156528 4 C -0.250150 5 H 0.149678 6 H 0.164201 7 H 0.148922 8 H 0.178949 9 C -0.047142 10 C 0.087710 11 C -0.311749 12 C -0.360105 13 H 0.160701 14 H 0.156918 15 H 0.162769 16 H 0.160820 17 S 1.177471 18 O -0.652720 19 O -0.572416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054001 2 C -0.235760 3 C 0.305450 4 C -0.085949 9 C -0.047142 10 C 0.087710 11 C 0.005870 12 C -0.036516 17 S 1.177471 18 O -0.652720 19 O -0.572416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7566 Y= 1.5126 Z= 3.5032 Tot= 3.8901 N-N= 3.528279373362D+02 E-N=-6.337277063643D+02 KE=-3.453670324669D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RPM6|ZDO|C8H8O2S1|CYY113|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.1498744532,0.472597625,-0.0156481765|C,-1.6810 224668,0.2784974178,-0.1985690302|C,-2.5231516959,2.7747128539,-0.3629 725465|C,-3.5898239287,1.739835949,-0.0718685541|H,-3.7717138824,-0.39 75647734,0.1551769773|H,-4.6133993519,2.061763459,0.0461077712|H,-2.89 81126033,3.8138382057,-0.4535043276|H,-1.3552454757,-0.7745105404,-0.1 280746671|C,-1.384881159,2.6018865096,0.639606563|C,-0.9160510278,1.19 61091146,0.7248573773|C,-0.8942932913,3.6270500052,1.3368435384|C,0.07 52455629,0.7647134189,1.5086043485|H,-0.0853878835,3.5300240953,2.0489 61833|H,-1.2544775483,4.6417957107,1.241147226|H,0.643972658,1.4128408 974,2.1600481442|H,0.4038128858,-0.2632954388,1.5456212081|S,-1.316922 9133,0.9525484322,-1.914170128|O,0.1307687544,1.0419325635,-2.03974856 18|O,-2.0135733701,2.4886249048,-1.6835219353||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0323588|RMSD=7.651e-009|RMSF=2.460e-005|Dipole=-1.08 20247,-0.7050126,0.8213108|PG=C01 [X(C8H8O2S1)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 4 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:55:03 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1498744532,0.472597625,-0.0156481765 C,0,-1.6810224668,0.2784974178,-0.1985690302 C,0,-2.5231516959,2.7747128539,-0.3629725465 C,0,-3.5898239287,1.739835949,-0.0718685541 H,0,-3.7717138824,-0.3975647734,0.1551769773 H,0,-4.6133993519,2.061763459,0.0461077712 H,0,-2.8981126033,3.8138382057,-0.4535043276 H,0,-1.3552454757,-0.7745105404,-0.1280746671 C,0,-1.384881159,2.6018865096,0.639606563 C,0,-0.9160510278,1.1961091146,0.7248573773 C,0,-0.8942932913,3.6270500052,1.3368435384 C,0,0.0752455629,0.7647134189,1.5086043485 H,0,-0.0853878835,3.5300240953,2.048961833 H,0,-1.2544775483,4.6417957107,1.241147226 H,0,0.643972658,1.4128408974,2.1600481442 H,0,0.4038128858,-0.2632954388,1.5456212081 S,0,-1.3169229133,0.9525484322,-1.914170128 O,0,0.1307687544,1.0419325635,-2.0397485618 O,0,-2.0135733701,2.4886249048,-1.6835219353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.5099 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8789 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.4441 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7024 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1037 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6706 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2246 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9754 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 110.1528 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.8272 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 113.0117 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 110.0686 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 104.0178 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7122 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.7573 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 106.7946 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.3301 calculate D2E/DX2 analytically ! ! A14 A(7,3,19) 103.3212 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 108.3613 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9755 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9884 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0179 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.3601 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 122.0533 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 125.5863 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 112.3589 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 122.597 calculate D2E/DX2 analytically ! ! A24 A(9,10,12) 125.0408 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 123.3849 calculate D2E/DX2 analytically ! ! A26 A(9,11,14) 123.5628 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 113.0484 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 123.4177 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 123.611 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.9633 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 107.0665 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.9321 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2976 calculate D2E/DX2 analytically ! ! A34 A(3,19,17) 116.5553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.9726 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 50.7338 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -60.6158 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6734 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -128.9121 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 119.7382 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.0725 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.5051 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.3078 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1146 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -50.0121 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,12) 130.6207 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) -178.7775 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,12) 1.8553 calculate D2E/DX2 analytically ! ! D15 D(17,2,10,9) 61.8629 calculate D2E/DX2 analytically ! ! D16 D(17,2,10,12) -117.5043 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 168.5885 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) 53.7497 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) -68.4399 calculate D2E/DX2 analytically ! ! D20 D(8,2,17,19) 176.7212 calculate D2E/DX2 analytically ! ! D21 D(10,2,17,18) 52.9037 calculate D2E/DX2 analytically ! ! D22 D(10,2,17,19) -61.9352 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3841 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1562 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -53.1774 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 128.2823 calculate D2E/DX2 analytically ! ! D27 D(19,3,4,1) 63.5659 calculate D2E/DX2 analytically ! ! D28 D(19,3,4,6) -114.9744 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 50.4093 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,11) -129.7697 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,10) -179.9411 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,11) -0.1201 calculate D2E/DX2 analytically ! ! D33 D(19,3,9,10) -65.327 calculate D2E/DX2 analytically ! ! D34 D(19,3,9,11) 114.4939 calculate D2E/DX2 analytically ! ! D35 D(4,3,19,17) -59.7434 calculate D2E/DX2 analytically ! ! D36 D(7,3,19,17) 178.9093 calculate D2E/DX2 analytically ! ! D37 D(9,3,19,17) 57.2622 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) -0.1243 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,12) 179.2246 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,2) -179.9377 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,12) -0.5888 calculate D2E/DX2 analytically ! ! D42 D(3,9,11,13) -179.6974 calculate D2E/DX2 analytically ! ! D43 D(3,9,11,14) -0.458 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 0.099 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 179.3384 calculate D2E/DX2 analytically ! ! D46 D(2,10,12,15) 178.7759 calculate D2E/DX2 analytically ! ! D47 D(2,10,12,16) -0.1273 calculate D2E/DX2 analytically ! ! D48 D(9,10,12,15) -0.5093 calculate D2E/DX2 analytically ! ! D49 D(9,10,12,16) -179.4125 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,3) 3.5569 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,3) -107.8329 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 -3.149874 0.472598 -0.015648 2 6 0 -1.681022 0.278497 -0.198569 3 6 0 -2.523152 2.774713 -0.362973 4 6 0 -3.589824 1.739836 -0.071869 5 1 0 -3.771714 -0.397565 0.155177 6 1 0 -4.613399 2.061763 0.046108 7 1 0 -2.898113 3.813838 -0.453504 8 1 0 -1.355245 -0.774511 -0.128075 9 6 0 -1.384881 2.601887 0.639607 10 6 0 -0.916051 1.196109 0.724857 11 6 0 -0.894293 3.627050 1.336844 12 6 0 0.075246 0.764713 1.508604 13 1 0 -0.085388 3.530024 2.048962 14 1 0 -1.254478 4.641796 1.241147 15 1 0 0.643973 1.412841 2.160048 16 1 0 0.403813 -0.263295 1.545621 17 16 0 -1.316923 0.952548 -1.914170 18 8 0 0.130769 1.041933 -2.039749 19 8 0 -2.013573 2.488625 -1.683522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492870 0.000000 3 C 2.411048 2.639565 0.000000 4 C 1.342613 2.407299 1.514431 0.000000 5 H 1.083073 2.225576 3.448294 2.157108 0.000000 6 H 2.161288 3.440747 2.246059 1.079473 2.601658 7 H 3.379200 3.747657 1.108410 2.219368 4.343914 8 H 2.188290 1.104503 3.743817 3.364289 2.462040 9 C 2.842258 2.487644 1.526661 2.472064 3.863722 10 C 2.462069 1.509937 2.501627 2.842441 3.319509 11 C 4.107000 3.766861 2.503804 3.579376 5.086591 12 C 3.579117 2.497063 3.780816 4.108709 4.240490 13 H 4.795993 4.262613 3.511498 4.470321 5.709761 14 H 4.749134 4.614444 2.769248 3.949585 5.736808 15 H 4.473364 3.500773 4.272120 4.797230 5.176424 16 H 3.950670 2.771692 4.630264 4.751625 4.402998 17 S 2.682247 1.878883 2.679829 3.029847 3.482959 18 O 3.896632 2.693578 3.585722 4.266431 4.703108 19 O 2.852604 2.683345 1.444080 2.375432 3.847332 6 7 8 9 10 6 H 0.000000 7 H 2.502316 0.000000 8 H 4.323234 4.851730 0.000000 9 C 3.326756 2.225666 3.462697 0.000000 10 C 3.857518 3.488497 2.191741 1.484345 0.000000 11 C 4.236493 2.693609 4.661781 1.333333 2.506885 12 C 5.079825 4.689125 2.663500 2.502465 1.335302 13 H 5.164310 3.775488 4.988090 2.129884 2.808988 14 H 4.400800 2.501778 5.587602 2.130748 3.500549 15 H 5.703491 5.014161 3.743913 2.800325 2.130826 16 H 5.729473 5.614466 2.481307 3.497078 2.132031 17 S 3.992468 3.580598 2.484822 3.040840 2.680389 18 O 5.281854 4.401563 3.026913 3.451028 2.960177 19 O 3.151654 2.012845 3.674352 2.409358 2.945411 11 12 13 14 15 11 C 0.000000 12 C 3.026959 0.000000 13 H 1.082060 2.822186 0.000000 14 H 1.081018 4.107489 1.804265 0.000000 15 H 2.818980 1.080694 2.242046 3.856766 0.000000 16 H 4.106514 1.079875 3.857712 5.186767 1.801286 17 S 4.230918 3.699838 4.885333 4.854943 4.544913 18 O 4.374352 3.559599 4.791125 5.063813 4.247263 19 O 3.416344 4.186252 4.328261 3.710264 4.795091 16 17 18 19 16 H 0.000000 17 S 4.050847 0.000000 18 O 3.825317 1.455875 0.000000 19 O 4.883051 1.702366 2.611134 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 -0.349702 0.985957 1.704286 2 6 0 -0.458613 -0.401448 1.164000 3 6 0 0.460012 1.404399 -0.527848 4 6 0 0.139514 1.910844 0.862942 5 1 0 -0.657970 1.171463 2.725857 6 1 0 0.292654 2.955421 1.088042 7 1 0 0.820547 2.180737 -1.232040 8 1 0 -0.847961 -1.136705 1.890451 9 6 0 1.376146 0.188999 -0.408707 10 6 0 0.851808 -0.822239 0.543000 11 6 0 2.509634 0.086474 -1.103307 12 6 0 1.441850 -1.985841 0.827451 13 1 0 3.172195 -0.766608 -1.039126 14 1 0 2.855849 0.840024 -1.796774 15 1 0 2.369468 -2.308664 0.376666 16 1 0 1.034667 -2.709520 1.517827 17 16 0 -1.629708 -0.257472 -0.298192 18 8 0 -1.559966 -1.515865 -1.026994 19 8 0 -0.788536 0.977182 -1.114348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571951 1.1201990 0.9691989 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 352.8279373362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\extra\exoproductmin.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) = -0.323588300055E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.01 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 -- -1.17311 -1.11268 -1.03889 -1.01204 -0.98348 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79887 -0.78180 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52786 -0.51913 -0.50480 -0.49428 Alpha occ. eigenvalues -- -0.47268 -0.46709 -0.45291 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39722 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18333 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20265 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414710 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850322 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835799 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851078 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821051 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047142 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912290 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311749 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839299 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837231 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839180 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822529 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652720 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572416 Mulliken charges: 1 1 C -0.095676 2 C -0.414710 3 C 0.156528 4 C -0.250150 5 H 0.149678 6 H 0.164201 7 H 0.148922 8 H 0.178949 9 C -0.047142 10 C 0.087710 11 C -0.311749 12 C -0.360105 13 H 0.160701 14 H 0.156918 15 H 0.162769 16 H 0.160820 17 S 1.177471 18 O -0.652720 19 O -0.572416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054001 2 C -0.235760 3 C 0.305450 4 C -0.085949 9 C -0.047142 10 C 0.087710 11 C 0.005870 12 C -0.036516 17 S 1.177471 18 O -0.652720 19 O -0.572416 APT charges: 1 1 C -0.051649 2 C -0.547331 3 C 0.368547 4 C -0.365428 5 H 0.173211 6 H 0.202673 7 H 0.104680 8 H 0.170862 9 C -0.046879 10 C 0.177807 11 C -0.393310 12 C -0.468786 13 H 0.170101 14 H 0.202110 15 H 0.175464 16 H 0.205952 17 S 1.409719 18 O -0.714696 19 O -0.773040 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121561 2 C -0.376469 3 C 0.473227 4 C -0.162756 9 C -0.046879 10 C 0.177807 11 C -0.021099 12 C -0.087369 17 S 1.409719 18 O -0.714696 19 O -0.773040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7566 Y= 1.5126 Z= 3.5032 Tot= 3.8901 N-N= 3.528279373362D+02 E-N=-6.337277064324D+02 KE=-3.453670324417D+01 Exact polarizability: 89.163 7.489 110.078 -9.834 -12.793 79.803 Approx polarizability: 63.258 7.828 92.948 -10.005 -9.845 63.864 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 --- -2.9485 -1.6347 -0.2212 0.0421 0.1133 0.5871 Low frequencies --- 55.6845 111.1118 177.5344 Diagonal vibrational polarizability: 31.2537321 11.5922884 24.4073073 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 -- 55.6845 111.1118 177.5344 Red. masses -- 4.0856 6.3255 5.3472 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3190 4.3230 4.9930 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.04 -0.02 -0.13 -0.02 0.16 0.00 -0.04 2 6 0.04 0.02 0.00 0.02 -0.11 -0.09 -0.01 -0.01 -0.02 3 6 -0.01 -0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 -0.13 4 6 -0.02 0.03 -0.08 -0.04 -0.09 0.01 0.16 -0.04 -0.08 5 1 0.06 0.06 -0.03 -0.04 -0.17 -0.02 0.30 0.02 0.00 6 1 -0.04 0.04 -0.11 -0.07 -0.09 0.04 0.31 -0.06 -0.10 7 1 -0.04 -0.03 -0.10 0.03 0.01 0.04 -0.11 -0.14 -0.21 8 1 0.07 0.04 0.04 0.03 -0.16 -0.14 0.00 0.04 0.04 9 6 0.06 0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 -0.08 10 6 -0.01 -0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 -0.03 11 6 0.19 0.16 0.23 0.09 0.06 0.02 0.11 0.06 0.18 12 6 -0.11 -0.10 -0.23 0.27 0.12 0.18 0.05 0.03 0.13 13 1 0.26 0.23 0.33 0.12 0.09 0.02 0.21 0.15 0.36 14 1 0.24 0.21 0.30 0.07 0.08 0.04 0.16 0.08 0.23 15 1 -0.16 -0.14 -0.30 0.37 0.24 0.31 0.07 0.03 0.17 16 1 -0.16 -0.15 -0.30 0.33 0.13 0.22 0.11 0.10 0.24 17 16 -0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 0.06 18 8 -0.12 -0.05 0.12 -0.41 0.07 -0.02 0.09 0.12 -0.21 19 8 0.02 -0.09 -0.05 0.08 -0.07 -0.09 -0.22 0.07 0.09 4 5 6 A A A Frequencies -- 226.3774 293.3222 302.7452 Red. masses -- 7.0762 6.4149 3.2789 Frc consts -- 0.2137 0.3252 0.1771 IR Inten -- 14.5657 5.2954 5.4931 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.02 0.02 0.12 -0.01 0.13 -0.06 0.07 2 6 -0.11 0.01 -0.13 0.00 0.10 0.00 0.00 -0.01 0.01 3 6 0.02 0.04 0.02 0.06 0.05 0.07 -0.05 -0.03 -0.01 4 6 0.22 -0.06 0.10 0.20 0.10 0.07 -0.02 -0.05 0.00 5 1 0.21 -0.15 0.07 -0.03 0.12 -0.03 0.32 -0.10 0.14 6 1 0.46 -0.13 0.23 0.40 0.06 0.11 -0.01 -0.05 -0.01 7 1 -0.01 0.07 0.04 -0.07 0.02 -0.03 -0.01 -0.01 0.03 8 1 -0.17 -0.03 -0.20 0.05 0.16 0.08 -0.05 -0.02 -0.03 9 6 -0.04 0.00 -0.08 0.10 0.08 0.04 -0.03 -0.03 0.01 10 6 -0.09 0.00 -0.11 0.03 0.10 0.04 0.00 -0.05 0.00 11 6 0.04 0.09 0.04 0.00 0.12 -0.12 -0.06 0.22 -0.09 12 6 -0.01 0.09 0.09 -0.18 0.01 0.07 -0.13 -0.08 0.15 13 1 0.05 0.10 0.03 0.04 0.15 -0.26 0.10 0.35 -0.25 14 1 0.10 0.15 0.14 -0.14 0.16 -0.15 -0.27 0.37 -0.03 15 1 0.06 0.11 0.21 -0.20 -0.16 0.16 -0.14 -0.24 0.26 16 1 -0.02 0.13 0.13 -0.38 0.08 0.04 -0.28 0.04 0.20 17 16 -0.04 0.02 -0.19 0.02 -0.19 -0.03 0.01 0.05 0.01 18 8 -0.01 -0.27 0.31 -0.24 -0.09 -0.22 0.07 0.05 0.01 19 8 -0.07 0.15 0.07 0.04 -0.08 0.17 0.06 -0.09 -0.15 7 8 9 A A A Frequencies -- 345.4492 363.7252 392.4432 Red. masses -- 3.5139 6.8710 2.6573 Frc consts -- 0.2471 0.5356 0.2411 IR Inten -- 0.8980 35.0642 2.5022 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 0.02 -0.02 -0.06 0.08 -0.05 2 6 -0.04 0.04 0.06 0.17 -0.01 0.05 -0.06 0.02 0.06 3 6 -0.09 0.06 0.01 -0.05 0.03 -0.03 0.03 -0.08 0.00 4 6 0.02 0.03 0.05 -0.16 0.11 -0.10 0.13 0.00 -0.02 5 1 0.60 -0.06 0.26 0.20 0.02 0.01 -0.18 0.18 -0.10 6 1 0.13 0.01 0.07 -0.51 0.18 -0.21 0.30 -0.02 -0.03 7 1 -0.09 0.07 0.02 0.11 -0.05 -0.03 0.09 -0.14 -0.04 8 1 -0.11 0.07 0.04 0.03 0.06 0.04 -0.13 0.10 0.09 9 6 -0.09 0.08 0.07 -0.11 -0.06 0.06 -0.05 -0.11 0.10 10 6 -0.07 0.05 0.05 0.11 -0.13 0.11 -0.05 -0.08 0.13 11 6 -0.09 -0.10 0.10 -0.10 0.02 0.08 -0.10 0.12 0.00 12 6 0.05 0.08 -0.09 0.02 -0.19 0.07 0.14 -0.05 -0.08 13 1 -0.20 -0.18 0.20 0.00 0.10 0.14 0.10 0.27 -0.14 14 1 0.02 -0.21 0.05 -0.17 0.01 0.03 -0.35 0.25 0.01 15 1 0.06 0.24 -0.19 -0.06 -0.32 0.00 0.13 0.20 -0.27 16 1 0.19 -0.03 -0.14 0.01 -0.11 0.15 0.37 -0.22 -0.13 17 16 0.01 -0.03 -0.05 0.19 -0.01 -0.10 -0.02 0.02 -0.03 18 8 -0.04 -0.02 -0.07 -0.19 -0.07 -0.02 0.00 0.00 0.00 19 8 0.04 -0.10 -0.13 -0.16 0.26 0.04 0.02 -0.01 0.00 10 11 12 A A A Frequencies -- 445.4406 470.6358 512.2803 Red. masses -- 3.3224 2.9844 3.6159 Frc consts -- 0.3884 0.3895 0.5591 IR Inten -- 12.1893 7.9476 10.0291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.02 0.12 0.05 -0.02 0.00 0.05 0.21 2 6 -0.02 0.00 0.08 0.01 0.05 -0.05 0.04 0.10 0.14 3 6 0.01 0.04 0.00 0.07 0.02 0.10 0.01 -0.16 0.05 4 6 0.03 -0.03 0.04 -0.11 0.17 -0.02 -0.09 -0.08 0.03 5 1 -0.24 0.09 -0.03 0.20 -0.02 0.02 0.02 0.13 0.20 6 1 0.11 -0.04 0.07 -0.44 0.24 -0.13 -0.24 -0.01 -0.19 7 1 0.05 0.09 0.08 0.07 -0.05 0.03 -0.02 -0.10 0.08 8 1 0.04 0.02 0.13 0.01 0.11 0.02 0.01 0.04 0.04 9 6 -0.15 -0.08 -0.17 0.01 -0.05 0.01 0.08 -0.11 -0.12 10 6 -0.15 -0.05 -0.14 -0.08 -0.13 -0.12 0.02 0.09 0.05 11 6 -0.01 0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 6 -0.01 0.07 0.01 0.06 -0.03 0.02 -0.01 0.05 -0.03 13 1 -0.12 -0.06 -0.09 -0.18 -0.16 -0.40 0.31 0.14 0.04 14 1 0.23 0.23 0.39 0.19 0.26 0.36 0.02 -0.01 -0.14 15 1 -0.18 -0.05 -0.24 0.09 0.04 0.03 -0.27 -0.13 -0.45 16 1 0.28 0.29 0.42 0.18 0.01 0.13 0.24 0.22 0.28 17 16 0.13 -0.03 0.05 -0.09 -0.01 -0.02 -0.04 0.03 -0.10 18 8 -0.05 0.01 -0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.03 19 8 0.07 0.00 -0.05 0.08 -0.06 0.11 -0.05 -0.03 0.04 13 14 15 A A A Frequencies -- 562.0398 614.5688 618.2691 Red. masses -- 2.7378 1.8399 1.2964 Frc consts -- 0.5095 0.4094 0.2920 IR Inten -- 9.0073 6.2559 5.1636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 0.10 0.02 0.00 -0.02 2 6 0.14 0.06 -0.07 0.04 0.10 -0.02 -0.02 0.00 -0.04 3 6 -0.10 0.04 0.06 -0.06 -0.06 0.05 0.02 0.03 0.03 4 6 0.07 0.08 0.11 0.00 0.03 0.07 -0.02 0.06 0.02 5 1 -0.24 -0.02 -0.04 -0.12 0.05 0.08 0.02 -0.05 -0.01 6 1 0.32 0.02 0.19 0.08 0.04 -0.01 -0.11 0.07 0.03 7 1 -0.13 0.06 0.07 -0.01 -0.02 0.12 0.05 0.04 0.05 8 1 0.14 0.04 -0.08 0.06 0.10 0.00 0.00 0.02 -0.02 9 6 -0.05 0.03 -0.02 -0.01 -0.07 -0.07 -0.05 -0.03 -0.04 10 6 0.15 -0.05 0.00 0.00 -0.05 -0.06 -0.03 -0.03 -0.05 11 6 -0.03 -0.02 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.01 12 6 0.06 -0.12 0.03 0.03 -0.03 0.00 0.01 0.00 0.00 13 1 -0.14 -0.11 0.10 0.09 0.03 0.05 0.34 0.32 0.54 14 1 0.12 -0.08 0.07 0.03 -0.01 -0.01 -0.34 -0.29 -0.47 15 1 -0.21 -0.48 -0.25 0.38 0.27 0.52 -0.02 -0.02 -0.04 16 1 0.16 0.16 0.39 -0.28 -0.29 -0.45 0.07 0.05 0.10 17 16 -0.07 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 18 8 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 -0.09 -0.03 0.02 -0.07 0.06 -0.01 0.03 16 17 18 A A A Frequencies -- 630.2929 698.1744 751.3202 Red. masses -- 6.4669 3.5319 4.7984 Frc consts -- 1.5137 1.0143 1.5959 IR Inten -- 59.8345 47.3839 3.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 0.04 -0.03 0.00 -0.01 0.04 0.06 2 6 0.07 -0.04 0.06 0.15 -0.10 0.28 0.05 -0.01 0.15 3 6 -0.07 0.00 0.00 0.09 0.11 -0.04 -0.04 -0.02 -0.01 4 6 0.04 0.00 -0.02 0.06 -0.05 -0.03 0.03 -0.05 -0.02 5 1 -0.25 0.07 -0.13 -0.35 0.26 -0.16 -0.25 0.22 -0.05 6 1 0.07 -0.02 0.01 -0.27 0.01 -0.04 0.13 -0.05 -0.06 7 1 -0.47 -0.05 -0.25 0.09 0.15 0.01 -0.08 -0.05 -0.06 8 1 0.04 -0.06 -0.01 0.30 -0.07 0.34 0.16 0.04 0.23 9 6 -0.09 0.06 -0.04 -0.10 0.03 -0.09 0.21 0.17 0.27 10 6 0.00 -0.02 -0.07 0.03 0.02 -0.01 -0.18 -0.17 -0.28 11 6 -0.06 0.01 0.04 -0.05 0.03 0.03 0.02 -0.01 -0.04 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 13 1 -0.12 -0.03 0.22 -0.07 0.02 0.18 0.02 -0.01 -0.02 14 1 0.05 -0.10 -0.01 0.05 -0.03 0.02 -0.20 -0.22 -0.37 15 1 0.15 0.04 0.33 0.14 0.01 0.32 0.03 -0.02 0.07 16 1 -0.24 -0.05 -0.17 -0.28 -0.06 -0.20 0.21 0.19 0.34 17 16 0.12 0.15 -0.12 -0.12 -0.01 -0.05 0.01 0.00 -0.02 18 8 0.00 0.09 0.03 0.01 -0.03 -0.02 -0.01 0.00 -0.01 19 8 -0.10 -0.37 0.26 0.09 0.04 -0.03 -0.09 0.03 -0.07 19 20 21 A A A Frequencies -- 821.3404 837.6107 864.4861 Red. masses -- 2.3209 3.9188 1.8642 Frc consts -- 0.9225 1.6199 0.8208 IR Inten -- 14.0084 3.1145 15.1133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.07 -0.13 0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 -0.08 0.14 -0.03 0.14 -0.06 0.09 -0.04 0.03 3 6 -0.05 0.10 0.00 0.08 0.07 -0.16 -0.01 -0.11 0.05 4 6 -0.09 0.10 0.00 -0.09 -0.20 -0.12 -0.07 0.03 -0.03 5 1 0.52 -0.03 0.12 0.42 0.13 0.32 0.41 -0.12 0.10 6 1 0.51 -0.06 0.33 0.35 -0.25 -0.12 0.51 -0.08 0.08 7 1 -0.12 0.14 0.01 0.05 0.12 -0.12 0.19 -0.18 0.05 8 1 -0.06 0.03 0.23 -0.04 0.08 -0.12 0.33 -0.07 0.11 9 6 0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 0.05 10 6 -0.02 -0.06 0.05 0.06 -0.08 -0.05 0.02 0.07 -0.07 11 6 0.12 0.00 -0.08 -0.07 0.05 0.02 -0.05 -0.03 0.06 12 6 0.02 -0.08 0.04 0.08 -0.10 0.00 0.00 0.09 -0.05 13 1 0.12 0.00 -0.01 -0.22 -0.07 0.18 0.06 0.06 -0.07 14 1 0.20 -0.07 -0.10 0.09 -0.09 -0.03 -0.24 0.10 0.09 15 1 0.04 0.03 -0.01 0.08 -0.24 0.14 -0.02 -0.13 0.12 16 1 0.13 -0.20 -0.02 -0.02 -0.01 0.05 -0.27 0.27 0.00 17 16 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.11 0.01 0.12 0.03 0.03 0.02 22 23 24 A A A Frequencies -- 932.0533 948.8139 966.8902 Red. masses -- 1.7885 1.5848 1.5874 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2849 9.8346 3.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.03 -0.03 -0.01 -0.14 0.02 -0.05 2 6 0.08 0.05 -0.03 0.12 0.02 -0.05 0.06 0.02 -0.01 3 6 0.02 0.15 -0.09 0.00 -0.05 0.01 0.02 0.02 0.00 4 6 -0.05 -0.02 0.00 -0.06 -0.01 -0.03 0.12 -0.04 0.05 5 1 -0.18 -0.05 -0.01 -0.12 -0.10 -0.05 0.63 -0.19 0.23 6 1 0.13 -0.10 0.26 0.30 -0.08 0.03 -0.53 0.09 -0.12 7 1 -0.11 0.15 -0.11 0.09 -0.07 0.03 -0.05 0.03 -0.01 8 1 0.12 -0.01 -0.05 0.26 -0.02 0.01 0.26 0.00 0.09 9 6 0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 10 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.01 11 6 0.03 -0.12 0.05 -0.02 0.06 -0.02 -0.01 -0.01 0.01 12 6 -0.04 0.00 0.02 -0.11 0.00 0.08 -0.04 -0.01 0.03 13 1 0.41 0.20 -0.38 -0.21 -0.09 0.19 0.02 0.01 -0.03 14 1 -0.47 0.26 0.15 0.21 -0.13 -0.07 -0.06 0.02 0.01 15 1 -0.01 0.18 -0.08 -0.05 0.52 -0.26 -0.01 0.19 -0.09 16 1 0.11 -0.10 -0.02 0.37 -0.33 -0.06 0.14 -0.13 -0.02 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 0.01 0.03 0.01 0.02 -0.03 -0.02 -0.02 25 26 27 A A A Frequencies -- 1029.6083 1035.8697 1041.9921 Red. masses -- 1.3841 3.1481 1.4147 Frc consts -- 0.8645 1.9902 0.9050 IR Inten -- 15.0455 67.0011 132.5246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.04 0.06 0.01 -0.01 -0.01 -0.01 3 6 0.03 0.01 0.01 0.29 0.08 0.07 -0.06 -0.01 0.01 4 6 -0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 -0.02 -0.01 5 1 -0.01 0.00 0.00 0.09 -0.04 0.03 -0.02 0.05 -0.03 6 1 0.01 -0.01 0.04 0.09 -0.11 0.44 -0.01 0.01 -0.12 7 1 0.03 -0.01 0.00 0.45 -0.13 0.00 -0.10 0.11 0.10 8 1 0.05 0.04 0.06 -0.15 0.06 -0.09 0.06 0.03 0.06 9 6 0.01 0.01 0.02 -0.03 -0.06 -0.01 -0.02 -0.01 -0.04 10 6 -0.03 -0.03 -0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 11 6 -0.03 -0.02 -0.04 0.02 0.10 0.04 0.08 0.05 0.12 12 6 0.09 0.07 0.12 0.01 0.02 -0.03 0.02 0.02 0.04 13 1 0.08 0.08 0.15 -0.32 -0.20 -0.06 -0.28 -0.27 -0.52 14 1 0.10 0.07 0.13 -0.01 -0.26 -0.33 -0.37 -0.26 -0.45 15 1 -0.34 -0.30 -0.49 0.03 -0.05 0.08 -0.10 -0.07 -0.16 16 1 -0.34 -0.28 -0.50 -0.08 0.10 0.02 -0.08 -0.11 -0.15 17 16 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.02 -0.01 -0.01 -0.20 -0.08 -0.08 0.04 0.01 0.02 28 29 30 A A A Frequencies -- 1060.9187 1074.0272 1091.9496 Red. masses -- 2.0670 2.3430 1.9664 Frc consts -- 1.3707 1.5924 1.3814 IR Inten -- 9.5658 138.7970 118.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 -0.01 0.04 -0.01 0.03 -0.04 -0.03 2 6 -0.01 0.09 -0.03 0.02 -0.06 0.02 -0.06 0.06 -0.04 3 6 -0.01 0.02 0.15 0.01 0.01 0.12 -0.03 -0.02 -0.02 4 6 -0.01 -0.12 -0.10 0.01 -0.03 -0.08 -0.01 -0.04 0.01 5 1 0.08 0.27 -0.13 0.16 0.39 -0.03 -0.11 -0.17 -0.04 6 1 0.00 -0.13 -0.01 0.14 0.02 -0.32 -0.11 -0.06 0.20 7 1 -0.02 0.44 0.60 -0.10 0.26 0.33 -0.11 0.02 -0.03 8 1 0.05 0.35 0.27 -0.23 -0.34 -0.42 0.45 0.43 0.64 9 6 0.00 0.02 0.00 -0.01 0.03 -0.02 0.01 -0.01 0.01 10 6 0.01 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.03 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 0.00 0.01 -0.01 12 6 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.03 13 1 0.10 0.07 0.06 0.11 0.07 -0.01 -0.02 -0.01 0.03 14 1 -0.01 0.08 0.10 -0.10 0.08 0.08 0.05 -0.01 0.01 15 1 0.03 0.00 0.04 0.00 0.13 -0.05 0.05 -0.06 0.09 16 1 0.02 0.03 0.04 0.10 -0.09 0.00 0.01 0.08 0.08 17 16 0.00 -0.05 -0.02 0.00 0.09 0.06 0.01 0.09 0.04 18 8 0.00 0.10 0.05 0.01 -0.17 -0.10 0.00 -0.15 -0.09 19 8 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1118.5173 1145.9664 1195.4710 Red. masses -- 1.7400 1.1683 1.4574 Frc consts -- 1.2826 0.9039 1.2272 IR Inten -- 52.3500 3.5784 6.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 -0.06 -0.05 0.03 -0.01 -0.04 0.00 0.04 3 6 0.08 0.03 0.01 -0.06 0.01 0.03 -0.03 -0.01 -0.01 4 6 0.00 0.04 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 5 1 -0.09 0.08 0.03 0.12 0.62 -0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 -0.39 -0.22 -0.09 0.51 0.01 0.01 -0.09 7 1 0.16 0.04 0.08 0.12 -0.30 -0.22 0.71 -0.30 0.06 8 1 0.73 -0.29 0.21 0.22 -0.21 -0.10 -0.32 0.31 0.18 9 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.03 0.12 -0.04 10 6 0.04 0.02 0.00 0.05 0.01 -0.04 0.09 0.02 -0.07 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 12 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.03 13 1 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.11 0.06 -0.12 14 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 -0.15 0.08 0.05 15 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 0.10 -0.06 16 1 0.12 -0.07 0.03 0.06 -0.06 -0.01 0.15 -0.14 -0.01 17 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.03 0.01 34 35 36 A A A Frequencies -- 1198.6291 1225.4033 1258.0384 Red. masses -- 1.5033 2.2692 1.8271 Frc consts -- 1.2726 2.0077 1.7038 IR Inten -- 20.5739 13.9213 41.9565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.04 -0.07 2 6 0.02 0.00 0.00 0.05 0.01 -0.03 -0.08 0.19 0.13 3 6 -0.10 0.02 -0.13 -0.13 0.21 0.13 -0.01 -0.02 0.05 4 6 0.03 0.02 0.01 0.03 -0.08 -0.06 0.01 -0.01 -0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 0.16 0.12 0.03 -0.54 -0.01 -0.02 0.02 7 1 0.61 0.29 0.58 0.33 -0.45 -0.35 -0.01 -0.05 -0.01 8 1 0.13 -0.22 -0.16 0.06 0.02 0.01 0.27 -0.47 -0.34 9 6 0.03 -0.06 0.05 0.02 -0.09 0.02 -0.01 0.04 -0.02 10 6 -0.04 -0.01 0.03 -0.06 -0.01 0.05 0.01 0.00 -0.02 11 6 0.01 0.02 -0.02 0.03 0.02 -0.03 0.00 -0.01 0.01 12 6 0.01 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.02 0.00 13 1 -0.03 -0.02 0.01 0.10 0.05 -0.05 0.02 0.01 -0.01 14 1 0.14 -0.07 -0.03 0.23 -0.14 -0.08 -0.06 0.03 0.01 15 1 0.00 -0.05 0.02 0.00 -0.02 0.02 0.02 -0.21 0.13 16 1 -0.07 0.07 0.01 -0.13 0.12 0.01 0.17 -0.16 -0.04 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 -0.01 -0.04 0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3808 1312.7046 1330.4622 Red. masses -- 2.2558 2.4274 1.1565 Frc consts -- 2.2857 2.4645 1.2062 IR Inten -- 16.4381 0.2404 18.1870 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.07 0.00 0.03 0.01 0.00 -0.01 -0.01 2 6 -0.01 -0.13 -0.02 0.09 -0.04 -0.08 -0.03 0.03 0.02 3 6 -0.03 0.01 0.09 0.02 -0.08 0.03 0.02 -0.02 -0.01 4 6 0.05 -0.04 -0.18 0.00 -0.01 -0.02 0.00 0.01 0.01 5 1 -0.18 -0.60 0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 6 1 -0.22 -0.13 0.59 -0.05 -0.05 0.20 0.01 0.00 0.00 7 1 -0.04 -0.01 0.02 0.14 -0.15 -0.02 -0.06 0.04 0.02 8 1 -0.09 0.03 0.06 0.16 -0.07 -0.04 0.05 -0.07 -0.04 9 6 0.00 0.00 0.00 -0.06 0.20 -0.08 -0.04 0.02 0.01 10 6 0.03 0.00 -0.02 -0.18 -0.03 0.14 0.04 -0.03 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 0.02 -0.04 0.00 0.03 12 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.02 -0.04 0.01 13 1 -0.01 -0.01 0.03 0.37 0.26 -0.41 0.28 0.23 -0.33 14 1 -0.04 0.02 0.01 0.24 -0.17 -0.06 0.38 -0.29 -0.08 15 1 0.00 0.15 -0.10 -0.03 -0.42 0.26 0.05 0.43 -0.28 16 1 -0.08 0.06 0.03 0.14 -0.11 -0.03 -0.39 0.27 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8101 1737.1165 1790.8912 Red. masses -- 1.4493 8.5745 9.7414 Frc consts -- 1.5581 15.2446 18.4082 IR Inten -- 40.1788 6.4242 6.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.21 0.44 -0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.01 3 6 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 0.40 0.00 0.01 0.00 5 1 -0.02 -0.04 0.01 0.06 -0.11 -0.29 0.00 0.01 -0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 -0.12 0.00 0.01 0.00 7 1 -0.13 0.10 0.03 0.02 -0.16 -0.15 0.02 -0.04 0.01 8 1 -0.14 0.11 0.06 0.03 -0.16 -0.17 -0.09 0.07 0.03 9 6 -0.01 -0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 -0.12 10 6 0.07 0.06 -0.08 0.00 0.01 -0.01 -0.29 0.54 -0.12 11 6 -0.06 0.02 0.03 0.00 0.00 0.00 -0.21 0.03 0.13 12 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 0.11 13 1 0.21 0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 -0.01 14 1 0.42 -0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.08 15 1 -0.05 -0.32 0.22 0.00 0.01 0.00 0.23 -0.07 -0.12 16 1 0.44 -0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4446 2705.4968 2720.2314 Red. masses -- 9.9228 1.0676 1.0705 Frc consts -- 19.0147 4.6041 4.6670 IR Inten -- 0.5030 55.6028 39.9093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.05 0.04 3 6 -0.03 0.03 0.01 -0.02 -0.05 0.05 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 0.02 0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 7 1 0.09 -0.04 -0.03 0.34 0.70 -0.62 -0.02 -0.03 0.03 8 1 0.03 -0.06 0.01 0.02 0.03 -0.03 0.34 0.63 -0.62 9 6 0.54 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.08 -0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.42 0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.19 -0.05 0.00 0.00 0.00 0.02 0.01 -0.02 13 1 -0.16 0.22 -0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 14 1 -0.10 -0.18 0.18 -0.03 -0.06 0.06 -0.01 -0.01 0.01 15 1 -0.10 0.03 0.05 0.00 0.00 0.00 -0.16 0.06 0.07 16 1 0.01 0.10 -0.07 0.00 0.00 0.00 -0.07 -0.15 0.14 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7255 2729.3869 2757.8154 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7989 4.8049 IR Inten -- 78.7633 75.9082 100.4709 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 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 5 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.25 0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.45 -0.09 7 1 -0.03 -0.07 0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 8 1 -0.03 -0.06 0.06 0.10 0.18 -0.18 -0.03 -0.06 0.06 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 -0.02 0.08 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 -0.06 -0.02 0.05 0.00 0.00 0.00 13 1 0.47 -0.55 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 14 1 -0.25 -0.43 0.43 -0.05 -0.08 0.08 0.00 0.00 0.00 15 1 -0.11 0.04 0.05 0.60 -0.25 -0.27 -0.02 0.01 0.01 16 1 -0.03 -0.07 0.06 0.20 0.45 -0.40 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9650 2781.0644 2789.7441 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8096 4.8371 IR Inten -- 157.4623 169.7012 124.1157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.13 0.07 0.42 0.01 0.00 -0.03 -0.02 0.01 0.05 6 1 0.13 0.85 0.17 -0.01 -0.06 -0.01 0.01 0.07 0.01 7 1 0.02 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 8 1 -0.02 -0.04 0.04 0.00 -0.01 0.01 -0.02 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.01 13 1 -0.05 0.06 0.00 -0.37 0.47 -0.04 0.19 -0.24 0.02 14 1 -0.02 -0.05 0.05 -0.21 -0.46 0.42 0.10 0.22 -0.20 15 1 -0.03 0.01 0.02 0.25 -0.09 -0.12 0.52 -0.18 -0.25 16 1 0.01 0.02 -0.02 -0.12 -0.22 0.21 -0.24 -0.44 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.758141611.089871862.09577 X 0.99514 -0.07503 -0.06382 Y 0.07171 0.99603 -0.05281 Z 0.06753 0.04797 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35720 1.12020 0.96920 Zero-point vibrational energy 353115.1 (Joules/Mol) 84.39654 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.12 159.86 255.43 325.71 422.02 (Kelvin) 435.58 497.02 523.32 564.64 640.89 677.14 737.06 808.65 884.23 889.55 906.85 1004.52 1080.98 1181.72 1205.13 1243.80 1341.02 1365.13 1391.14 1481.37 1490.38 1499.19 1526.42 1545.28 1571.07 1609.29 1648.79 1720.01 1724.56 1763.08 1810.03 1886.78 1888.69 1914.24 1943.51 2499.32 2576.69 2594.75 3892.60 3913.80 3918.83 3926.97 3967.88 3989.67 4001.33 4013.81 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144088 Thermal correction to Enthalpy= 0.145032 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102136 Sum of electronic and thermal Energies= 0.111729 Sum of electronic and thermal Enthalpies= 0.112673 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.639 32.013 24.450 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143715D-45 -45.842497 -105.556251 Total V=0 0.104839D+17 16.020524 36.888619 Vib (Bot) 0.234798D-59 -59.629305 -137.301549 Vib (Bot) 1 0.371024D+01 0.569402 1.311096 Vib (Bot) 2 0.184286D+01 0.265492 0.611317 Vib (Bot) 3 0.113229D+01 0.053958 0.124243 Vib (Bot) 4 0.871414D+00 -0.059775 -0.137638 Vib (Bot) 5 0.650770D+00 -0.186572 -0.429598 Vib (Bot) 6 0.627201D+00 -0.202594 -0.466489 Vib (Bot) 7 0.535656D+00 -0.271114 -0.624263 Vib (Bot) 8 0.502672D+00 -0.298715 -0.687817 Vib (Bot) 9 0.456669D+00 -0.340398 -0.783796 Vib (Bot) 10 0.386404D+00 -0.412958 -0.950871 Vib (Bot) 11 0.358205D+00 -0.445869 -1.026651 Vib (Bot) 12 0.317313D+00 -0.498512 -1.147865 Vib (Bot) 13 0.275983D+00 -0.559117 -1.287415 Vib (Bot) 14 0.239319D+00 -0.621022 -1.429956 Vib (Bot) 15 0.236964D+00 -0.625317 -1.439845 Vib (V=0) 0.171284D+03 2.233716 5.143321 Vib (V=0) 1 0.424378D+01 0.627753 1.445454 Vib (V=0) 2 0.240948D+01 0.381924 0.879412 Vib (V=0) 3 0.173777D+01 0.239993 0.552605 Vib (V=0) 4 0.150467D+01 0.177441 0.408574 Vib (V=0) 5 0.132067D+01 0.120795 0.278140 Vib (V=0) 6 0.130211D+01 0.114648 0.263986 Vib (V=0) 7 0.123275D+01 0.090876 0.209250 Vib (V=0) 8 0.120900D+01 0.082426 0.189792 Vib (V=0) 9 0.117716D+01 0.070836 0.163105 Vib (V=0) 10 0.113191D+01 0.053811 0.123905 Vib (V=0) 11 0.111507D+01 0.047302 0.108917 Vib (V=0) 12 0.109219D+01 0.038298 0.088184 Vib (V=0) 13 0.107111D+01 0.029834 0.068696 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714980D+06 5.854294 13.480009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009243 -0.000051237 -0.000005770 2 6 -0.000009019 -0.000009351 0.000069540 3 6 0.000003054 0.000017198 -0.000040142 4 6 -0.000023371 0.000036472 0.000004215 5 1 0.000004527 0.000011156 0.000002617 6 1 0.000001586 -0.000010916 0.000004714 7 1 0.000001138 0.000003359 0.000003269 8 1 0.000005058 -0.000003843 0.000001467 9 6 0.000009868 0.000005316 0.000024927 10 6 -0.000000617 -0.000017042 0.000004773 11 6 0.000013783 -0.000030048 0.000012014 12 6 0.000007855 0.000027363 -0.000000075 13 1 -0.000005987 0.000004454 -0.000006182 14 1 -0.000004697 0.000012112 -0.000003347 15 1 0.000000478 -0.000002729 -0.000005212 16 1 -0.000006517 -0.000009575 0.000007872 17 16 -0.000042264 0.000067761 -0.000081717 18 8 0.000023118 0.000013960 -0.000000211 19 8 0.000031249 -0.000064410 0.000007248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081717 RMS 0.000024601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083716 RMS 0.000012632 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03560 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05622 0.05752 0.08012 0.08482 0.08548 Eigenvalues --- 0.08720 0.09495 0.09669 0.09932 0.10451 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15114 Eigenvalues --- 0.15567 0.16564 0.20019 0.25077 0.25910 Eigenvalues --- 0.26107 0.26827 0.26916 0.27070 0.27925 Eigenvalues --- 0.28085 0.28592 0.30256 0.32567 0.34548 Eigenvalues --- 0.36374 0.43391 0.48699 0.64557 0.77297 Eigenvalues --- 0.78143 Angle between quadratic step and forces= 49.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015358 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82112 0.00001 0.00000 -0.00003 -0.00003 2.82109 R2 2.53717 0.00003 0.00000 0.00008 0.00008 2.53725 R3 2.04671 -0.00001 0.00000 -0.00005 -0.00005 2.04666 R4 2.08721 0.00001 0.00000 -0.00002 -0.00002 2.08719 R5 2.85337 0.00000 0.00000 -0.00007 -0.00007 2.85330 R6 3.55057 0.00008 0.00000 0.00058 0.00058 3.55116 R7 2.86186 0.00002 0.00000 0.00003 0.00003 2.86189 R8 2.09459 0.00000 0.00000 -0.00001 -0.00001 2.09459 R9 2.88497 0.00002 0.00000 0.00007 0.00007 2.88504 R10 2.72892 0.00000 0.00000 0.00000 0.00000 2.72892 R11 2.03991 0.00000 0.00000 -0.00003 -0.00003 2.03988 R12 2.80501 -0.00001 0.00000 0.00001 0.00001 2.80502 R13 2.51963 -0.00001 0.00000 -0.00002 -0.00002 2.51962 R14 2.52335 0.00000 0.00000 0.00000 0.00000 2.52336 R15 2.04480 -0.00001 0.00000 -0.00004 -0.00004 2.04475 R16 2.04283 0.00001 0.00000 0.00006 0.00006 2.04289 R17 2.04222 0.00000 0.00000 -0.00003 -0.00003 2.04219 R18 2.04067 0.00001 0.00000 0.00003 0.00003 2.04070 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21701 -0.00006 0.00000 -0.00044 -0.00044 3.21656 A1 2.02639 -0.00001 0.00000 -0.00001 -0.00001 2.02638 A2 2.07119 0.00001 0.00000 0.00006 0.00006 2.07125 A3 2.18558 0.00000 0.00000 -0.00005 -0.00005 2.18553 A4 1.98925 0.00000 0.00000 0.00010 0.00010 1.98935 A5 1.92253 0.00001 0.00000 0.00005 0.00005 1.92258 A6 1.82958 -0.00001 0.00000 -0.00007 -0.00007 1.82951 A7 1.97243 -0.00001 0.00000 0.00003 0.00003 1.97246 A8 1.92106 0.00001 0.00000 -0.00008 -0.00008 1.92098 A9 1.81545 0.00000 0.00000 -0.00005 -0.00005 1.81540 A10 2.00211 0.00000 0.00000 0.00005 0.00005 2.00216 A11 1.89817 0.00000 0.00000 -0.00008 -0.00008 1.89809 A12 1.86392 0.00000 0.00000 -0.00003 -0.00003 1.86389 A13 1.99544 0.00000 0.00000 -0.00002 -0.00002 1.99541 A14 1.80330 0.00000 0.00000 0.00002 0.00002 1.80332 A15 1.89126 0.00000 0.00000 0.00006 0.00006 1.89132 A16 2.00670 -0.00001 0.00000 0.00000 0.00000 2.00670 A17 2.19891 -0.00001 0.00000 -0.00011 -0.00011 2.19880 A18 2.07725 0.00001 0.00000 0.00012 0.00012 2.07737 A19 1.96105 0.00000 0.00000 0.00001 0.00001 1.96106 A20 2.13023 0.00001 0.00000 0.00002 0.00002 2.13025 A21 2.19189 -0.00001 0.00000 -0.00003 -0.00003 2.19187 A22 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A23 2.13972 0.00002 0.00000 0.00011 0.00011 2.13983 A24 2.18237 -0.00002 0.00000 -0.00011 -0.00011 2.18226 A25 2.15347 0.00001 0.00000 0.00007 0.00007 2.15355 A26 2.15658 0.00000 0.00000 -0.00005 -0.00005 2.15653 A27 1.97307 0.00000 0.00000 -0.00002 -0.00002 1.97305 A28 2.15405 0.00000 0.00000 0.00003 0.00003 2.15408 A29 2.15742 0.00000 0.00000 -0.00004 -0.00004 2.15738 A30 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A31 1.86866 0.00000 0.00000 -0.00005 -0.00005 1.86861 A32 1.69178 -0.00001 0.00000 -0.00007 -0.00007 1.69172 A33 1.94251 -0.00001 0.00000 -0.00009 -0.00009 1.94242 A34 2.03427 0.00003 0.00000 0.00018 0.00018 2.03446 D1 3.12366 0.00000 0.00000 0.00009 0.00009 3.12375 D2 0.88547 0.00000 0.00000 -0.00008 -0.00008 0.88539 D3 -1.05795 0.00000 0.00000 0.00000 0.00000 -1.05795 D4 -0.01175 0.00000 0.00000 0.00024 0.00024 -0.01152 D5 -2.24994 0.00000 0.00000 0.00007 0.00007 -2.24987 D6 2.08983 0.00000 0.00000 0.00014 0.00014 2.08997 D7 0.03617 0.00000 0.00000 0.00013 0.00013 0.03630 D8 -3.13296 0.00000 0.00000 0.00017 0.00017 -3.13279 D9 -3.11206 0.00000 0.00000 -0.00003 -0.00003 -3.11209 D10 0.00200 0.00000 0.00000 0.00001 0.00001 0.00201 D11 -0.87288 -0.00001 0.00000 0.00006 0.00006 -0.87282 D12 2.27976 0.00000 0.00000 0.00005 0.00005 2.27981 D13 -3.12026 -0.00001 0.00000 -0.00014 -0.00014 -3.12040 D14 0.03238 0.00000 0.00000 -0.00015 -0.00015 0.03223 D15 1.07971 -0.00001 0.00000 -0.00003 -0.00003 1.07968 D16 -2.05084 -0.00001 0.00000 -0.00004 -0.00004 -2.05088 D17 2.94243 0.00000 0.00000 -0.00018 -0.00018 2.94225 D18 0.93811 0.00001 0.00000 -0.00004 -0.00004 0.93807 D19 -1.19450 -0.00001 0.00000 -0.00015 -0.00015 -1.19465 D20 3.08437 0.00001 0.00000 -0.00001 -0.00001 3.08435 D21 0.92334 -0.00001 0.00000 -0.00018 -0.00018 0.92316 D22 -1.08097 0.00001 0.00000 -0.00005 -0.00005 -1.08102 D23 3.09594 0.00000 0.00000 -0.00004 -0.00004 3.09590 D24 -0.02018 0.00000 0.00000 -0.00007 -0.00007 -0.02025 D25 -0.92812 0.00000 0.00000 -0.00010 -0.00010 -0.92822 D26 2.23895 0.00000 0.00000 -0.00013 -0.00013 2.23882 D27 1.10943 0.00000 0.00000 -0.00008 -0.00008 1.10935 D28 -2.00668 0.00000 0.00000 -0.00012 -0.00012 -2.00680 D29 0.87981 0.00001 0.00000 0.00009 0.00009 0.87990 D30 -2.26491 0.00000 0.00000 0.00019 0.00019 -2.26472 D31 -3.14056 0.00000 0.00000 0.00008 0.00008 -3.14049 D32 -0.00210 0.00000 0.00000 0.00017 0.00017 -0.00193 D33 -1.14017 0.00001 0.00000 0.00013 0.00013 -1.14004 D34 1.99830 0.00000 0.00000 0.00023 0.00023 1.99852 D35 -1.04272 0.00000 0.00000 -0.00008 -0.00008 -1.04280 D36 3.12256 0.00000 0.00000 -0.00014 -0.00014 3.12242 D37 0.99941 0.00000 0.00000 -0.00016 -0.00016 0.99926 D38 -0.00217 0.00000 0.00000 -0.00010 -0.00010 -0.00227 D39 3.12806 -0.00001 0.00000 -0.00008 -0.00008 3.12797 D40 -3.14050 0.00000 0.00000 -0.00019 -0.00019 -3.14070 D41 -0.01028 0.00000 0.00000 -0.00018 -0.00018 -0.01046 D42 -3.13631 0.00000 0.00000 -0.00004 -0.00004 -3.13635 D43 -0.00799 0.00000 0.00000 -0.00008 -0.00008 -0.00808 D44 0.00173 0.00000 0.00000 0.00007 0.00007 0.00180 D45 3.13005 0.00000 0.00000 0.00002 0.00002 3.13007 D46 3.12023 -0.00001 0.00000 -0.00027 -0.00027 3.11996 D47 -0.00222 -0.00001 0.00000 -0.00042 -0.00042 -0.00265 D48 -0.00889 0.00000 0.00000 -0.00028 -0.00028 -0.00917 D49 -3.13134 -0.00001 0.00000 -0.00044 -0.00044 -3.13177 D50 0.06208 0.00000 0.00000 0.00010 0.00010 0.06218 D51 -1.88204 0.00000 0.00000 0.00021 0.00021 -1.88183 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-5.872679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8789 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,19) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0821 -DE/DX = 0.0 ! ! R16 R(11,14) 1.081 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7024 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 116.1037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6706 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2246 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9754 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1528 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8272 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0117 -DE/DX = 0.0 ! ! A8 A(8,2,17) 110.0686 -DE/DX = 0.0 ! ! A9 A(10,2,17) 104.0178 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7122 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7573 -DE/DX = 0.0 ! ! A12 A(4,3,19) 106.7946 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3301 -DE/DX = 0.0 ! ! A14 A(7,3,19) 103.3212 -DE/DX = 0.0 ! ! A15 A(9,3,19) 108.3613 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9755 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9884 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0179 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3601 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.0533 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.5863 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3589 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.597 -DE/DX = 0.0 ! ! A24 A(9,10,12) 125.0408 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.3849 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.5628 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0484 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4177 -DE/DX = 0.0 ! ! A29 A(10,12,16) 123.611 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9633 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0665 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9321 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2976 -DE/DX = 0.0 ! ! A34 A(3,19,17) 116.5553 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9726 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.7338 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -60.6158 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6734 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.9121 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 119.7382 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0725 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.5051 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3078 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1146 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -50.0121 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 130.6207 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.7775 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) 1.8553 -DE/DX = 0.0 ! ! D15 D(17,2,10,9) 61.8629 -DE/DX = 0.0 ! ! D16 D(17,2,10,12) -117.5043 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 168.5885 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 53.7497 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) -68.4399 -DE/DX = 0.0 ! ! D20 D(8,2,17,19) 176.7212 -DE/DX = 0.0 ! ! D21 D(10,2,17,18) 52.9037 -DE/DX = 0.0 ! ! D22 D(10,2,17,19) -61.9352 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3841 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1562 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1774 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.2823 -DE/DX = 0.0 ! ! D27 D(19,3,4,1) 63.5659 -DE/DX = 0.0 ! ! D28 D(19,3,4,6) -114.9744 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.4093 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -129.7697 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9411 -DE/DX = 0.0 ! ! D32 D(7,3,9,11) -0.1201 -DE/DX = 0.0 ! ! D33 D(19,3,9,10) -65.327 -DE/DX = 0.0 ! ! D34 D(19,3,9,11) 114.4939 -DE/DX = 0.0 ! ! D35 D(4,3,19,17) -59.7434 -DE/DX = 0.0 ! ! D36 D(7,3,19,17) 178.9093 -DE/DX = 0.0 ! ! D37 D(9,3,19,17) 57.2622 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1243 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) 179.2246 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) -179.9377 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) -0.5888 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -179.6974 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) -0.458 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 0.099 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.3384 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 178.7759 -DE/DX = 0.0 ! ! D47 D(2,10,12,16) -0.1273 -DE/DX = 0.0 ! ! D48 D(9,10,12,15) -0.5093 -DE/DX = 0.0 ! ! D49 D(9,10,12,16) -179.4125 -DE/DX = 0.0 ! ! D50 D(2,17,19,3) 3.5569 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:55:55 2017.