Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5108. 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 15-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic \jsheny3_ex3_che_opt1.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 S -4.94768 -2.10385 -0.00032 O -4.948 -2.92965 1.16713 O -4.94788 -2.92926 -1.16805 C -4.22452 0.10135 0. C -5.6703 0.10135 0. C -6.36884 1.29182 0.00025 H -7.43643 1.21997 0.00044 C -5.64229 2.49428 0.00025 H -6.2032 3.40476 -0.03599 C -4.25233 2.49428 0.00013 H -3.72933 3.42567 0.06248 C -3.52584 1.29179 0. H -2.45825 1.21994 -0.00194 C -3.79755 -1.29221 -0.00014 H -3.21791 -1.50594 -0.87378 H -3.21804 -1.50617 0.87352 C -6.09731 -1.29237 -0.00023 H -6.67685 -1.5065 0.87337 H -6.67679 -1.50625 -0.87393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 estimate D2E/DX2 ! ! R2 R(1,3) 1.43 estimate D2E/DX2 ! ! R3 R(1,14) 1.4077 estimate D2E/DX2 ! ! R4 R(1,17) 1.4072 estimate D2E/DX2 ! ! R5 R(4,5) 1.4458 estimate D2E/DX2 ! ! R6 R(4,12) 1.3803 estimate D2E/DX2 ! ! R7 R(4,14) 1.4575 estimate D2E/DX2 ! ! R8 R(5,6) 1.3803 estimate D2E/DX2 ! ! R9 R(5,17) 1.4577 estimate D2E/DX2 ! ! R10 R(6,7) 1.07 estimate D2E/DX2 ! ! R11 R(6,8) 1.4049 estimate D2E/DX2 ! ! R12 R(8,9) 1.07 estimate D2E/DX2 ! ! R13 R(8,10) 1.39 estimate D2E/DX2 ! ! R14 R(10,11) 1.07 estimate D2E/DX2 ! ! R15 R(10,12) 1.4049 estimate D2E/DX2 ! ! R16 R(12,13) 1.07 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4538 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4378 estimate D2E/DX2 ! ! A4 A(3,1,14) 109.4525 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4392 estimate D2E/DX2 ! ! A6 A(14,1,17) 109.5728 estimate D2E/DX2 ! ! A7 A(5,4,12) 120.4093 estimate D2E/DX2 ! ! A8 A(5,4,14) 107.0347 estimate D2E/DX2 ! ! A9 A(12,4,14) 132.5559 estimate D2E/DX2 ! ! A10 A(4,5,6) 120.4036 estimate D2E/DX2 ! ! A11 A(4,5,17) 107.0339 estimate D2E/DX2 ! ! A12 A(6,5,17) 132.5625 estimate D2E/DX2 ! ! A13 A(5,6,7) 116.5536 estimate D2E/DX2 ! ! A14 A(5,6,8) 118.4553 estimate D2E/DX2 ! ! A15 A(7,6,8) 124.9911 estimate D2E/DX2 ! ! A16 A(6,8,9) 117.2067 estimate D2E/DX2 ! ! A17 A(6,8,10) 121.1411 estimate D2E/DX2 ! ! A18 A(9,8,10) 121.6148 estimate D2E/DX2 ! ! A19 A(8,10,11) 119.2605 estimate D2E/DX2 ! ! A20 A(8,10,12) 121.1386 estimate D2E/DX2 ! ! A21 A(11,10,12) 119.4911 estimate D2E/DX2 ! ! A22 A(4,12,10) 118.452 estimate D2E/DX2 ! ! A23 A(4,12,13) 116.559 estimate D2E/DX2 ! ! A24 A(10,12,13) 124.989 estimate D2E/DX2 ! ! A25 A(1,14,4) 108.1756 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.1068 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.1057 estimate D2E/DX2 ! ! A28 A(4,14,15) 110.4726 estimate D2E/DX2 ! ! A29 A(4,14,16) 110.4737 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(1,17,5) 108.183 estimate D2E/DX2 ! ! A32 A(1,17,18) 109.0955 estimate D2E/DX2 ! ! A33 A(1,17,19) 109.0942 estimate D2E/DX2 ! ! A34 A(5,17,18) 110.4799 estimate D2E/DX2 ! ! A35 A(5,17,19) 110.4812 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,14,4) -120.0137 estimate D2E/DX2 ! ! D2 D(2,1,14,15) 119.7663 estimate D2E/DX2 ! ! D3 D(2,1,14,16) 0.2069 estimate D2E/DX2 ! ! D4 D(3,1,14,4) 120.0084 estimate D2E/DX2 ! ! D5 D(3,1,14,15) -0.2115 estimate D2E/DX2 ! ! D6 D(3,1,14,16) -119.771 estimate D2E/DX2 ! ! D7 D(17,1,14,4) -0.003 estimate D2E/DX2 ! ! D8 D(17,1,14,15) -120.223 estimate D2E/DX2 ! ! D9 D(17,1,14,16) 120.2176 estimate D2E/DX2 ! ! D10 D(2,1,17,5) 120.0212 estimate D2E/DX2 ! ! D11 D(2,1,17,18) -0.2055 estimate D2E/DX2 ! ! D12 D(2,1,17,19) -119.7514 estimate D2E/DX2 ! ! D13 D(3,1,17,5) -120.0188 estimate D2E/DX2 ! ! D14 D(3,1,17,18) 119.7545 estimate D2E/DX2 ! ! D15 D(3,1,17,19) 0.2086 estimate D2E/DX2 ! ! D16 D(14,1,17,5) 0.0008 estimate D2E/DX2 ! ! D17 D(14,1,17,18) -120.2259 estimate D2E/DX2 ! ! D18 D(14,1,17,19) 120.2282 estimate D2E/DX2 ! ! D19 D(12,4,5,6) -0.0121 estimate D2E/DX2 ! ! D20 D(12,4,5,17) 179.9905 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 179.9938 estimate D2E/DX2 ! ! D22 D(14,4,5,17) -0.0036 estimate D2E/DX2 ! ! D23 D(5,4,12,10) 0.006 estimate D2E/DX2 ! ! D24 D(5,4,12,13) -179.884 estimate D2E/DX2 ! ! D25 D(14,4,12,10) 179.9984 estimate D2E/DX2 ! ! D26 D(14,4,12,13) 0.1084 estimate D2E/DX2 ! ! D27 D(5,4,14,1) 0.0041 estimate D2E/DX2 ! ! D28 D(5,4,14,15) 119.3656 estimate D2E/DX2 ! ! D29 D(5,4,14,16) -119.3567 estimate D2E/DX2 ! ! D30 D(12,4,14,1) -179.989 estimate D2E/DX2 ! ! D31 D(12,4,14,15) -60.6276 estimate D2E/DX2 ! ! D32 D(12,4,14,16) 60.6502 estimate D2E/DX2 ! ! D33 D(4,5,6,7) -179.988 estimate D2E/DX2 ! ! D34 D(4,5,6,8) 0.012 estimate D2E/DX2 ! ! D35 D(17,5,6,7) 0.0085 estimate D2E/DX2 ! ! D36 D(17,5,6,8) -179.9914 estimate D2E/DX2 ! ! D37 D(4,5,17,1) 0.0018 estimate D2E/DX2 ! ! D38 D(4,5,17,18) 119.3584 estimate D2E/DX2 ! ! D39 D(4,5,17,19) -119.354 estimate D2E/DX2 ! ! D40 D(6,5,17,1) -179.9951 estimate D2E/DX2 ! ! D41 D(6,5,17,18) -60.6385 estimate D2E/DX2 ! ! D42 D(6,5,17,19) 60.6491 estimate D2E/DX2 ! ! D43 D(5,6,8,9) 177.806 estimate D2E/DX2 ! ! D44 D(5,6,8,10) -0.0065 estimate D2E/DX2 ! ! D45 D(7,6,8,9) -2.1939 estimate D2E/DX2 ! ! D46 D(7,6,8,10) 179.9936 estimate D2E/DX2 ! ! D47 D(6,8,10,11) -176.17 estimate D2E/DX2 ! ! D48 D(6,8,10,12) 0.0006 estimate D2E/DX2 ! ! D49 D(9,8,10,11) 6.1146 estimate D2E/DX2 ! ! D50 D(9,8,10,12) -177.7148 estimate D2E/DX2 ! ! D51 D(8,10,12,4) -0.0004 estimate D2E/DX2 ! ! D52 D(8,10,12,13) 179.8795 estimate D2E/DX2 ! ! D53 D(11,10,12,4) 176.1614 estimate D2E/DX2 ! ! D54 D(11,10,12,13) -3.9586 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 16 0 -4.947682 -2.103846 -0.000322 2 8 0 -4.948004 -2.929651 1.167130 3 8 0 -4.947878 -2.929262 -1.168050 4 6 0 -4.224524 0.101353 0.000000 5 6 0 -5.670303 0.101353 0.000000 6 6 0 -6.368844 1.291815 0.000252 7 1 0 -7.436429 1.219970 0.000437 8 6 0 -5.642294 2.494280 0.000247 9 1 0 -6.203198 3.404760 -0.035986 10 6 0 -4.252331 2.494281 0.000130 11 1 0 -3.729331 3.425669 0.062483 12 6 0 -3.525836 1.291793 0.000000 13 1 0 -2.458253 1.219942 -0.001938 14 6 0 -3.797547 -1.292206 -0.000143 15 1 0 -3.217912 -1.505935 -0.873781 16 1 0 -3.218040 -1.506173 0.873522 17 6 0 -6.097307 -1.292366 -0.000230 18 1 0 -6.676849 -1.506499 0.873371 19 1 0 -6.676787 -1.506252 -0.873932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430000 0.000000 3 O 1.430000 2.335180 0.000000 4 C 2.320746 3.327553 3.327493 0.000000 5 C 2.320578 3.327296 3.327291 1.445779 0.000000 6 C 3.681062 4.604473 4.604516 2.452613 1.380275 7 H 4.152303 4.977228 4.977387 3.401123 2.090576 8 C 4.650296 5.591305 5.591238 2.781397 2.393091 9 H 5.649985 6.568696 6.555702 3.850837 3.346307 10 C 4.650407 5.591502 5.591355 2.393090 2.781501 11 H 5.662496 6.564717 6.586669 3.361576 3.849981 12 C 3.681306 4.604927 4.604764 1.380331 2.452730 13 H 4.152689 4.978425 4.977343 2.090684 3.401251 14 C 1.407683 2.316745 2.316726 1.457503 2.334357 15 H 2.027937 3.030760 2.259476 2.088094 3.059590 16 H 2.027924 2.259485 3.030765 2.088107 3.059538 17 C 1.407174 2.316102 2.316122 2.334474 1.457664 18 H 2.027358 2.258442 3.030016 3.059716 2.088324 19 H 2.027343 3.029966 2.258449 3.059697 2.088340 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.404919 2.200633 0.000000 9 H 2.119737 2.509081 1.070000 0.000000 10 C 2.434246 3.429628 1.389963 2.153174 0.000000 11 H 3.394736 4.314108 2.128564 2.475914 1.070000 12 C 2.843008 3.911253 2.434208 3.410893 1.404910 13 H 3.911252 4.978177 3.429586 4.335805 2.200605 14 C 3.645371 4.421820 4.211955 5.277303 3.813701 15 H 4.303454 5.098108 4.758495 5.807647 4.223207 16 H 4.303359 5.097935 4.758491 5.818560 4.223293 17 C 2.598408 2.846943 3.813886 4.698455 4.212200 18 H 2.947501 2.961859 4.223610 5.017144 4.758895 19 H 2.947576 2.962071 4.223579 5.004446 4.758806 11 12 13 14 15 11 H 0.000000 12 C 2.144467 0.000000 13 H 2.546571 1.070000 0.000000 14 C 4.718784 2.598245 2.846858 0.000000 15 H 5.045678 2.947134 2.961014 1.070000 0.000000 16 H 5.024168 2.947269 2.962332 1.070000 1.747303 17 C 5.279308 3.645592 4.422037 2.299760 3.016557 18 H 5.802730 4.303731 5.098647 3.016509 3.875149 19 H 5.821359 4.303639 5.097896 3.016513 3.458875 16 17 18 19 16 H 0.000000 17 C 3.016510 0.000000 18 H 3.458809 1.070000 0.000000 19 H 3.875116 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579465 -0.000265 0.000226 2 8 0 2.404755 0.001529 1.168042 3 8 0 2.405396 -0.003148 -1.167133 4 6 0 -0.625484 0.723652 -0.001915 5 6 0 -0.625984 -0.722124 0.001059 6 6 0 -1.816687 -1.420252 0.002221 7 1 0 -1.745211 -2.487859 0.004634 8 6 0 -3.018901 -0.693289 0.000190 9 1 0 -3.929558 -1.253953 -0.035292 10 6 0 -3.018421 0.696671 -0.002787 11 1 0 -3.949656 1.220119 0.058078 12 6 0 -1.815682 1.422749 -0.003879 13 1 0 -1.743461 2.490301 -0.007981 14 6 0 0.768222 1.150148 -0.002320 15 1 0 0.982538 1.727910 -0.877054 16 1 0 0.982004 1.731377 0.870245 17 6 0 0.767588 -1.149608 0.002324 18 1 0 0.981134 -1.727425 0.877210 19 1 0 0.981659 -1.730958 -0.870089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8283085 0.7499431 0.6656815 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 353.0633541539 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) = 0.153458958040 A.U. after 20 cycles NFock= 19 Conv=0.91D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.34142 -1.14504 -1.06708 -1.05581 -1.00229 Alpha occ. eigenvalues -- -0.98069 -0.92163 -0.81349 -0.80472 -0.72154 Alpha occ. eigenvalues -- -0.67315 -0.65567 -0.63765 -0.60270 -0.59903 Alpha occ. eigenvalues -- -0.57881 -0.55884 -0.54383 -0.51482 -0.51260 Alpha occ. eigenvalues -- -0.49975 -0.47638 -0.46622 -0.41338 -0.40103 Alpha occ. eigenvalues -- -0.40064 -0.38632 -0.38579 -0.37418 Alpha virt. eigenvalues -- -0.03113 -0.02700 0.05556 0.06629 0.08096 Alpha virt. eigenvalues -- 0.11599 0.11786 0.13284 0.13878 0.13922 Alpha virt. eigenvalues -- 0.14333 0.15065 0.15070 0.16163 0.16913 Alpha virt. eigenvalues -- 0.18566 0.18736 0.19531 0.19741 0.19824 Alpha virt. eigenvalues -- 0.20367 0.20961 0.21718 0.45284 0.45364 Alpha virt. eigenvalues -- 0.46191 0.47365 0.47938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.188005 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 7.093292 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 7.093268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.942218 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.941412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159310 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835578 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.123319 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844051 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.121160 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844026 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156524 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835378 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 5.005604 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.702725 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.702764 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 5.006175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.702592 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.702597 Mulliken charges: 1 1 S 2.811995 2 O -1.093292 3 O -1.093268 4 C 0.057782 5 C 0.058588 6 C -0.159310 7 H 0.164422 8 C -0.123319 9 H 0.155949 10 C -0.121160 11 H 0.155974 12 C -0.156524 13 H 0.164622 14 C -1.005604 15 H 0.297275 16 H 0.297236 17 C -1.006175 18 H 0.297408 19 H 0.297403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.811995 2 O -1.093292 3 O -1.093268 4 C 0.057782 5 C 0.058588 6 C 0.005111 8 C 0.032630 10 C 0.034815 12 C 0.008098 14 C -0.411093 17 C -0.411365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.9161 Y= -0.0110 Z= 0.0158 Tot= 8.9162 N-N= 3.530633541539D+02 E-N=-6.316922317104D+02 KE=-3.505858504457D+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 16 0.000568037 -0.406590326 -0.000082638 2 8 0.000051664 -0.042254131 0.070948243 3 8 0.000053415 -0.042231478 -0.070953278 4 6 -0.021127580 0.059765982 -0.000553706 5 6 0.020986949 0.059528560 0.000340235 6 6 0.003954683 -0.012594986 -0.000247579 7 1 -0.011474777 0.008147249 -0.000037751 8 6 -0.001327941 -0.005895009 -0.003340862 9 1 -0.003104824 0.011684884 0.001493992 10 6 -0.002585085 -0.002893619 0.004927468 11 1 0.006689221 0.009661467 -0.002362872 12 6 -0.003570783 -0.010137708 -0.000429656 13 1 0.011474897 0.008231349 0.000178204 14 6 0.258145768 0.185132283 0.000021215 15 1 0.044974016 -0.001332581 -0.032027409 16 1 0.044965507 -0.001334770 0.032026539 17 6 -0.258619065 0.185711016 0.000103994 18 1 -0.045032304 -0.001312446 0.032057843 19 1 -0.045021800 -0.001285735 -0.032061981 ------------------------------------------------------------------- Cartesian Forces: Max 0.406590326 RMS 0.084034410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.371993383 RMS 0.056343999 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 --- 0.01647 0.01666 0.02089 0.02120 0.02138 Eigenvalues --- 0.02172 0.02181 0.02214 0.02242 0.04601 Eigenvalues --- 0.05766 0.06612 0.07891 0.07979 0.08562 Eigenvalues --- 0.10005 0.10120 0.10127 0.11491 0.11786 Eigenvalues --- 0.14730 0.15966 0.15990 0.16000 0.16000 Eigenvalues --- 0.17484 0.22003 0.22589 0.23531 0.24017 Eigenvalues --- 0.24643 0.34791 0.35217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.42019 0.43681 0.46219 Eigenvalues --- 0.47671 0.48700 1.05454 1.05454 1.06714 Eigenvalues --- 1.12440 RFO step: Lambda=-2.79063389D-01 EMin= 1.64675344D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.04860575 RMS(Int)= 0.00051639 Iteration 2 RMS(Cart)= 0.00070180 RMS(Int)= 0.00026521 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00026521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 0.08232 0.00000 0.03832 0.03832 2.74063 R2 2.70231 0.08232 0.00000 0.03832 0.03832 2.74062 R3 2.66013 0.37115 0.00000 0.17129 0.17192 2.83205 R4 2.65917 0.37199 0.00000 0.17131 0.17195 2.83112 R5 2.73213 0.06083 0.00000 0.01793 0.01704 2.74917 R6 2.60845 0.01033 0.00000 0.00654 0.00649 2.61494 R7 2.75428 0.07967 0.00000 0.06544 0.06519 2.81948 R8 2.60834 0.01021 0.00000 0.00649 0.00644 2.61478 R9 2.75459 0.07951 0.00000 0.06539 0.06514 2.81972 R10 2.02201 0.01090 0.00000 0.01039 0.01039 2.03240 R11 2.65491 0.00256 0.00000 0.00412 0.00417 2.65908 R12 2.02201 0.01152 0.00000 0.01098 0.01098 2.03299 R13 2.62665 -0.00302 0.00000 0.00107 0.00117 2.62782 R14 2.02201 0.01154 0.00000 0.01100 0.01100 2.03301 R15 2.65490 0.00064 0.00000 0.00244 0.00249 2.65738 R16 2.02201 0.01090 0.00000 0.01038 0.01038 2.03239 R17 2.02201 0.05078 0.00000 0.04839 0.04839 2.07040 R18 2.02201 0.05077 0.00000 0.04838 0.04838 2.07039 R19 2.02201 0.05083 0.00000 0.04844 0.04844 2.07045 R20 2.02201 0.05082 0.00000 0.04843 0.04843 2.07044 A1 1.91063 -0.01048 0.00000 0.00216 0.00209 1.91272 A2 1.91033 0.02666 0.00000 0.01207 0.01167 1.92200 A3 1.91005 0.02679 0.00000 0.01223 0.01183 1.92188 A4 1.91031 0.02667 0.00000 0.01207 0.01168 1.92198 A5 1.91007 0.02677 0.00000 0.01221 0.01181 1.92188 A6 1.91241 -0.09637 0.00000 -0.05071 -0.04947 1.86294 A7 2.10154 -0.01394 0.00000 -0.00426 -0.00403 2.09751 A8 1.86811 0.06680 0.00000 0.02766 0.02670 1.89481 A9 2.31354 -0.05286 0.00000 -0.02341 -0.02267 2.29087 A10 2.10144 -0.01420 0.00000 -0.00453 -0.00431 2.09713 A11 1.86809 0.06682 0.00000 0.02773 0.02677 1.89486 A12 2.31365 -0.05262 0.00000 -0.02320 -0.02246 2.29119 A13 2.03424 0.00308 0.00000 0.01064 0.01074 2.04498 A14 2.06743 0.01183 0.00000 0.00415 0.00396 2.07140 A15 2.18151 -0.01491 0.00000 -0.01480 -0.01470 2.16680 A16 2.04564 0.00252 0.00000 0.00496 0.00498 2.05062 A17 2.11431 0.00200 0.00000 0.00004 0.00001 2.11432 A18 2.12258 -0.00449 0.00000 -0.00495 -0.00493 2.11765 A19 2.08149 0.00013 0.00000 0.00165 0.00166 2.08315 A20 2.11427 0.00208 0.00000 0.00008 0.00005 2.11432 A21 2.08551 -0.00212 0.00000 -0.00154 -0.00153 2.08399 A22 2.06738 0.01223 0.00000 0.00451 0.00432 2.07170 A23 2.03434 0.00297 0.00000 0.01058 0.01068 2.04502 A24 2.18147 -0.01520 0.00000 -0.01509 -0.01500 2.16647 A25 1.88802 -0.01855 0.00000 -0.00233 -0.00199 1.88603 A26 1.90427 0.01725 0.00000 0.02111 0.02098 1.92525 A27 1.90425 0.01718 0.00000 0.02098 0.02085 1.92511 A28 1.92811 -0.00077 0.00000 -0.00938 -0.00953 1.91858 A29 1.92813 -0.00079 0.00000 -0.00941 -0.00956 1.91857 A30 1.91063 -0.01372 0.00000 -0.01981 -0.02013 1.89050 A31 1.88815 -0.01870 0.00000 -0.00235 -0.00201 1.88614 A32 1.90408 0.01735 0.00000 0.02120 0.02108 1.92515 A33 1.90405 0.01725 0.00000 0.02103 0.02091 1.92497 A34 1.92824 -0.00077 0.00000 -0.00943 -0.00959 1.91865 A35 1.92826 -0.00078 0.00000 -0.00946 -0.00961 1.91865 A36 1.91063 -0.01375 0.00000 -0.01984 -0.02016 1.89047 D1 -2.09463 0.00991 0.00000 0.00874 0.00868 -2.08596 D2 2.09032 0.01179 0.00000 0.00917 0.00913 2.09945 D3 0.00361 0.00797 0.00000 0.00820 0.00811 0.01172 D4 2.09454 -0.00986 0.00000 -0.00866 -0.00860 2.08595 D5 -0.00369 -0.00798 0.00000 -0.00823 -0.00814 -0.01183 D6 -2.09040 -0.01181 0.00000 -0.00920 -0.00916 -2.09956 D7 -0.00005 0.00003 0.00000 0.00005 0.00005 0.00000 D8 -2.09829 0.00191 0.00000 0.00048 0.00051 -2.09778 D9 2.09819 -0.00191 0.00000 -0.00049 -0.00052 2.09768 D10 2.09477 -0.00992 0.00000 -0.00874 -0.00868 2.08608 D11 -0.00359 -0.00802 0.00000 -0.00830 -0.00821 -0.01180 D12 -2.09006 -0.01189 0.00000 -0.00932 -0.00928 -2.09934 D13 -2.09472 0.00996 0.00000 0.00882 0.00876 -2.08596 D14 2.09011 0.01186 0.00000 0.00927 0.00923 2.09934 D15 0.00364 0.00799 0.00000 0.00825 0.00816 0.01180 D16 0.00001 0.00002 0.00000 0.00004 0.00004 0.00005 D17 -2.09834 0.00192 0.00000 0.00048 0.00051 -2.09783 D18 2.09838 -0.00195 0.00000 -0.00054 -0.00056 2.09782 D19 -0.00021 0.00014 0.00000 0.00028 0.00028 0.00007 D20 3.14143 0.00008 0.00000 0.00017 0.00017 -3.14159 D21 3.14148 0.00013 0.00000 0.00025 0.00025 -3.14145 D22 -0.00006 0.00007 0.00000 0.00014 0.00014 0.00008 D23 0.00011 0.00011 0.00000 0.00020 0.00020 0.00030 D24 -3.13957 0.00018 0.00000 0.00035 0.00035 -3.13922 D25 3.14156 0.00013 0.00000 0.00024 0.00024 -3.14139 D26 0.00189 0.00020 0.00000 0.00039 0.00039 0.00228 D27 0.00007 -0.00006 0.00000 -0.00012 -0.00012 -0.00005 D28 2.08332 0.00913 0.00000 0.01865 0.01859 2.10191 D29 -2.08317 -0.00915 0.00000 -0.01872 -0.01866 -2.10183 D30 -3.14140 -0.00008 0.00000 -0.00016 -0.00015 -3.14155 D31 -1.05815 0.00911 0.00000 0.01862 0.01856 -1.03959 D32 1.05855 -0.00917 0.00000 -0.01876 -0.01869 1.03985 D33 -3.14138 -0.00001 0.00000 -0.00001 -0.00001 -3.14139 D34 0.00021 -0.00005 0.00000 -0.00010 -0.00010 0.00011 D35 0.00015 0.00006 0.00000 0.00014 0.00014 0.00029 D36 -3.14144 0.00003 0.00000 0.00005 0.00004 -3.14140 D37 0.00003 -0.00006 0.00000 -0.00011 -0.00011 -0.00008 D38 2.08320 0.00916 0.00000 0.01874 0.01867 2.10187 D39 -2.08312 -0.00915 0.00000 -0.01874 -0.01868 -2.10180 D40 -3.14151 -0.00013 0.00000 -0.00024 -0.00024 3.14144 D41 -1.05834 0.00909 0.00000 0.01861 0.01854 -1.03980 D42 1.05853 -0.00922 0.00000 -0.01887 -0.01881 1.03972 D43 3.10330 0.00048 0.00000 0.00102 0.00103 3.10433 D44 -0.00011 -0.00028 0.00000 -0.00056 -0.00057 -0.00068 D45 -0.03829 0.00044 0.00000 0.00092 0.00093 -0.03736 D46 3.14148 -0.00032 0.00000 -0.00066 -0.00067 3.14081 D47 -3.07475 -0.00104 0.00000 -0.00217 -0.00217 -3.07692 D48 0.00001 0.00054 0.00000 0.00107 0.00107 0.00108 D49 0.10672 -0.00199 0.00000 -0.00405 -0.00405 0.10267 D50 -3.10171 -0.00042 0.00000 -0.00081 -0.00081 -3.10252 D51 -0.00001 -0.00044 0.00000 -0.00086 -0.00086 -0.00087 D52 3.13949 -0.00049 0.00000 -0.00099 -0.00099 3.13849 D53 3.07460 0.00122 0.00000 0.00250 0.00249 3.07709 D54 -0.06909 0.00117 0.00000 0.00237 0.00236 -0.06673 Item Value Threshold Converged? Maximum Force 0.371993 0.000450 NO RMS Force 0.056344 0.000300 NO Maximum Displacement 0.189643 0.001800 NO RMS Displacement 0.048548 0.001200 NO Predicted change in Energy=-1.323170D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.947462 -2.193671 -0.000367 2 8 0 -4.947353 -3.030006 1.184475 3 8 0 -4.947291 -3.029495 -1.185567 4 6 0 -4.220569 0.115043 0.000125 5 6 0 -5.675366 0.114516 0.000031 6 6 0 -6.370915 1.310674 0.000080 7 1 0 -7.444930 1.254227 0.000200 8 6 0 -5.643241 2.515039 0.000084 9 1 0 -6.202667 3.433270 -0.035434 10 6 0 -4.252657 2.515075 0.000849 11 1 0 -3.725315 3.450825 0.061435 12 6 0 -3.525393 1.311513 0.000346 13 1 0 -2.451361 1.255475 -0.001863 14 6 0 -3.745044 -1.299151 -0.000158 15 1 0 -3.131485 -1.486603 -0.888283 16 1 0 -3.131679 -1.487011 0.888008 17 6 0 -6.149985 -1.300120 -0.000202 18 1 0 -6.763406 -1.488404 0.887872 19 1 0 -6.763231 -1.488166 -0.888442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450278 0.000000 3 O 1.450276 2.370042 0.000000 4 C 2.420441 3.438348 3.438329 0.000000 5 C 2.420243 3.438158 3.438101 1.454797 0.000000 6 C 3.782414 4.719197 4.719060 2.460389 1.383684 7 H 4.257388 5.098535 5.098482 3.419685 2.104827 8 C 4.759838 5.712667 5.712440 2.789977 2.400738 9 H 5.765348 6.696113 6.683270 3.865307 3.360570 10 C 4.759732 5.712398 5.712473 2.400246 2.790481 11 H 5.775622 6.689976 6.711392 3.372903 3.864897 12 C 3.782671 4.719419 4.719378 1.383766 2.460729 13 H 4.257597 5.099287 5.098214 2.104920 3.419942 14 C 1.498658 2.417595 2.417577 1.492002 2.392613 15 H 2.141521 3.158448 2.401258 2.130879 3.134329 16 H 2.141412 2.401125 3.158388 2.130868 3.134284 17 C 1.498164 2.417083 2.417085 2.392767 1.492132 18 H 2.141033 2.400533 3.157908 3.134510 2.131066 19 H 2.140895 3.157795 2.400337 3.134479 2.131062 6 7 8 9 10 6 C 0.000000 7 H 1.075498 0.000000 8 C 1.407126 2.199029 0.000000 9 H 2.129550 2.508528 1.075810 0.000000 10 C 2.436719 3.432251 1.390585 2.155676 0.000000 11 H 3.403412 4.320224 2.134925 2.479307 1.075821 12 C 2.845522 3.919956 2.435931 3.416274 1.406227 13 H 3.919943 4.993570 3.431414 4.337766 2.198014 14 C 3.702213 4.495431 4.260422 5.332632 3.847855 15 H 4.371253 5.187231 4.807417 5.862138 4.249824 16 H 4.371282 5.187170 4.807574 5.873064 4.249745 17 C 2.620125 2.863839 3.848666 4.733814 4.260935 18 H 2.962610 2.962172 4.250940 5.038828 4.808171 19 H 2.962581 2.962283 4.250824 5.026170 4.808301 11 12 13 14 15 11 H 0.000000 12 C 2.149502 0.000000 13 H 2.539001 1.075495 0.000000 14 C 4.750416 2.619887 2.863517 0.000000 15 H 5.062885 2.962141 2.960963 1.095608 0.000000 16 H 5.041613 2.962210 2.962420 1.095604 1.776290 17 C 5.334258 3.702582 4.495653 2.404942 3.151953 18 H 5.857387 4.371723 5.187893 3.151972 4.042967 19 H 5.875784 4.371698 5.187082 3.151861 3.631747 16 17 18 19 16 H 0.000000 17 C 3.151828 0.000000 18 H 3.631728 1.095632 0.000000 19 H 4.042765 1.095629 1.776314 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 16 0 1.643267 -0.000197 0.000227 2 8 0 2.479045 0.002011 1.185459 3 8 0 2.479647 -0.002938 -1.184578 4 6 0 -0.665094 0.727816 -0.001906 5 6 0 -0.665274 -0.726978 0.001076 6 6 0 -1.861770 -1.421944 0.002031 7 1 0 -1.805846 -2.495984 0.004449 8 6 0 -3.065781 -0.693687 -0.000070 9 1 0 -3.984267 -1.252741 -0.034838 10 6 0 -3.065140 0.696896 -0.002246 11 1 0 -4.000663 1.224819 0.056785 12 6 0 -1.861225 1.423572 -0.003718 13 1 0 -1.804664 2.497570 -0.008172 14 6 0 0.749332 1.202653 -0.002529 15 1 0 0.937500 1.814242 -0.891860 16 1 0 0.937073 1.817804 0.884427 17 6 0 0.749130 -1.202283 0.002513 18 1 0 0.936698 -1.813916 0.891970 19 1 0 0.937296 -1.817497 -0.884340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7370431 0.7160797 0.6363471 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 348.0352463458 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000005 -0.000019 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) = 0.182048745313E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 16 0.000492223 -0.274312618 -0.000066619 2 8 0.000035554 -0.013400977 0.036724201 3 8 0.000033302 -0.013388334 -0.036724325 4 6 -0.025346961 0.022198985 -0.000529433 5 6 0.025251186 0.022131069 0.000321842 6 6 0.004999253 -0.014664410 -0.000253870 7 1 -0.007878982 0.006952426 -0.000048159 8 6 -0.001162274 -0.005500963 -0.003221095 9 1 -0.001846589 0.008415707 0.001533541 10 6 -0.002683127 -0.002333043 0.004779700 11 1 0.004916716 0.006767750 -0.002417133 12 6 -0.004254240 -0.013295692 -0.000396555 13 1 0.007927716 0.006972218 0.000193958 14 6 0.152840668 0.129066664 0.000009985 15 1 0.025710182 0.001254540 -0.014117263 16 1 0.025716086 0.001256936 0.014120387 17 6 -0.153260981 0.129341885 0.000098737 18 1 -0.025742468 0.001256960 0.014127832 19 1 -0.025747264 0.001280898 -0.014135734 ------------------------------------------------------------------- Cartesian Forces: Max 0.274312618 RMS 0.053826060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.224268295 RMS 0.033168117 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= -1.35D-01 DEPred=-1.32D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1832D-01 Trust test= 1.02D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07174194 RMS(Int)= 0.01844079 Iteration 2 RMS(Cart)= 0.02628168 RMS(Int)= 0.00149841 Iteration 3 RMS(Cart)= 0.00028254 RMS(Int)= 0.00148558 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00148558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74063 0.03773 0.07664 0.00000 0.07664 2.81727 R2 2.74062 0.03773 0.07663 0.00000 0.07663 2.81726 R3 2.83205 0.22369 0.34384 0.00000 0.34708 3.17914 R4 2.83112 0.22427 0.34390 0.00000 0.34714 3.17826 R5 2.74917 0.02159 0.03408 0.00000 0.02932 2.77848 R6 2.61494 0.00193 0.01299 0.00000 0.01270 2.62764 R7 2.81948 0.02978 0.13039 0.00000 0.12886 2.94834 R8 2.61478 0.00188 0.01288 0.00000 0.01260 2.62738 R9 2.81972 0.02968 0.13027 0.00000 0.12875 2.94847 R10 2.03240 0.00750 0.02078 0.00000 0.02078 2.05318 R11 2.65908 0.00027 0.00834 0.00000 0.00864 2.66773 R12 2.03299 0.00809 0.02196 0.00000 0.02196 2.05494 R13 2.62782 -0.00365 0.00235 0.00000 0.00293 2.63075 R14 2.03301 0.00816 0.02200 0.00000 0.02200 2.05501 R15 2.65738 -0.00047 0.00498 0.00000 0.00528 2.66266 R16 2.03239 0.00755 0.02077 0.00000 0.02077 2.05316 R17 2.07040 0.02563 0.09679 0.00000 0.09679 2.16719 R18 2.07039 0.02563 0.09677 0.00000 0.09677 2.16716 R19 2.07045 0.02565 0.09688 0.00000 0.09688 2.16732 R20 2.07044 0.02565 0.09686 0.00000 0.09686 2.16730 A1 1.91272 -0.00184 0.00418 0.00000 0.00393 1.91665 A2 1.92200 0.01445 0.02335 0.00000 0.02104 1.94305 A3 1.92188 0.01451 0.02366 0.00000 0.02132 1.94320 A4 1.92198 0.01446 0.02336 0.00000 0.02104 1.94302 A5 1.92188 0.01450 0.02362 0.00000 0.02129 1.94318 A6 1.86294 -0.05684 -0.09894 0.00000 -0.09159 1.77135 A7 2.09751 -0.00641 -0.00806 0.00000 -0.00684 2.09067 A8 1.89481 0.04172 0.05340 0.00000 0.04806 1.94287 A9 2.29087 -0.03531 -0.04534 0.00000 -0.04122 2.24965 A10 2.09713 -0.00649 -0.00862 0.00000 -0.00740 2.08973 A11 1.89486 0.04168 0.05354 0.00000 0.04820 1.94306 A12 2.29119 -0.03519 -0.04492 0.00000 -0.04080 2.25039 A13 2.04498 0.00408 0.02148 0.00000 0.02200 2.06698 A14 2.07140 0.00679 0.00793 0.00000 0.00688 2.07828 A15 2.16680 -0.01087 -0.02940 0.00000 -0.02888 2.13792 A16 2.05062 0.00306 0.00996 0.00000 0.01004 2.06066 A17 2.11432 -0.00043 0.00002 0.00000 -0.00015 2.11417 A18 2.11765 -0.00260 -0.00986 0.00000 -0.00978 2.10786 A19 2.08315 0.00123 0.00332 0.00000 0.00340 2.08655 A20 2.11432 -0.00041 0.00010 0.00000 -0.00008 2.11423 A21 2.08399 -0.00074 -0.00305 0.00000 -0.00298 2.08101 A22 2.07170 0.00695 0.00864 0.00000 0.00759 2.07929 A23 2.04502 0.00402 0.02136 0.00000 0.02188 2.06690 A24 2.16647 -0.01097 -0.03000 0.00000 -0.02948 2.13699 A25 1.88603 -0.01324 -0.00398 0.00000 -0.00232 1.88371 A26 1.92525 0.01152 0.04197 0.00000 0.04132 1.96658 A27 1.92511 0.01146 0.04171 0.00000 0.04108 1.96618 A28 1.91858 0.00016 -0.01907 0.00000 -0.01989 1.89869 A29 1.91857 0.00014 -0.01912 0.00000 -0.01993 1.89864 A30 1.89050 -0.00986 -0.04027 0.00000 -0.04213 1.84837 A31 1.88614 -0.01332 -0.00402 0.00000 -0.00236 1.88378 A32 1.92515 0.01158 0.04216 0.00000 0.04151 1.96666 A33 1.92497 0.01150 0.04182 0.00000 0.04119 1.96616 A34 1.91865 0.00016 -0.01917 0.00000 -0.01999 1.89866 A35 1.91865 0.00015 -0.01922 0.00000 -0.02002 1.89863 A36 1.89047 -0.00988 -0.04032 0.00000 -0.04220 1.84828 D1 -2.08596 0.00823 0.01736 0.00000 0.01691 -2.06905 D2 2.09945 0.00939 0.01827 0.00000 0.01795 2.11740 D3 0.01172 0.00701 0.01622 0.00000 0.01566 0.02739 D4 2.08595 -0.00819 -0.01719 0.00000 -0.01676 2.06919 D5 -0.01183 -0.00703 -0.01628 0.00000 -0.01572 -0.02755 D6 -2.09956 -0.00940 -0.01832 0.00000 -0.01800 -2.11756 D7 0.00000 0.00002 0.00010 0.00000 0.00009 0.00009 D8 -2.09778 0.00119 0.00101 0.00000 0.00113 -2.09665 D9 2.09768 -0.00119 -0.00103 0.00000 -0.00116 2.09652 D10 2.08608 -0.00822 -0.01736 0.00000 -0.01694 2.06914 D11 -0.01180 -0.00704 -0.01642 0.00000 -0.01587 -0.02767 D12 -2.09934 -0.00945 -0.01856 0.00000 -0.01826 -2.11759 D13 -2.08596 0.00825 0.01752 0.00000 0.01709 -2.06888 D14 2.09934 0.00943 0.01847 0.00000 0.01816 2.11750 D15 0.01180 0.00702 0.01632 0.00000 0.01577 0.02757 D16 0.00005 0.00001 0.00007 0.00000 0.00006 0.00011 D17 -2.09783 0.00119 0.00102 0.00000 0.00114 -2.09669 D18 2.09782 -0.00122 -0.00113 0.00000 -0.00125 2.09656 D19 0.00007 0.00013 0.00056 0.00000 0.00057 0.00064 D20 -3.14159 0.00008 0.00034 0.00000 0.00034 -3.14125 D21 -3.14145 0.00012 0.00051 0.00000 0.00051 -3.14094 D22 0.00008 0.00006 0.00028 0.00000 0.00028 0.00036 D23 0.00030 0.00009 0.00039 0.00000 0.00038 0.00068 D24 -3.13922 0.00015 0.00070 0.00000 0.00069 -3.13853 D25 -3.14139 0.00010 0.00047 0.00000 0.00045 -3.14093 D26 0.00228 0.00017 0.00077 0.00000 0.00077 0.00305 D27 -0.00005 -0.00005 -0.00024 0.00000 -0.00023 -0.00028 D28 2.10191 0.00596 0.03718 0.00000 0.03675 2.13867 D29 -2.10183 -0.00598 -0.03732 0.00000 -0.03689 -2.13871 D30 -3.14155 -0.00007 -0.00031 0.00000 -0.00030 3.14133 D31 -1.03959 0.00594 0.03712 0.00000 0.03668 -1.00291 D32 1.03985 -0.00600 -0.03739 0.00000 -0.03695 1.00290 D33 -3.14139 0.00000 -0.00001 0.00000 0.00000 -3.14139 D34 0.00011 -0.00005 -0.00020 0.00000 -0.00020 -0.00009 D35 0.00029 0.00006 0.00027 0.00000 0.00027 0.00055 D36 -3.14140 0.00001 0.00009 0.00000 0.00007 -3.14133 D37 -0.00008 -0.00005 -0.00022 0.00000 -0.00021 -0.00029 D38 2.10187 0.00598 0.03735 0.00000 0.03691 2.13878 D39 -2.10180 -0.00598 -0.03736 0.00000 -0.03693 -2.13873 D40 3.14144 -0.00011 -0.00048 0.00000 -0.00047 3.14097 D41 -1.03980 0.00592 0.03709 0.00000 0.03665 -1.00314 D42 1.03972 -0.00604 -0.03762 0.00000 -0.03718 1.00254 D43 3.10433 0.00048 0.00205 0.00000 0.00207 3.10640 D44 -0.00068 -0.00024 -0.00113 0.00000 -0.00114 -0.00182 D45 -0.03736 0.00043 0.00185 0.00000 0.00187 -0.03549 D46 3.14081 -0.00029 -0.00133 0.00000 -0.00134 3.13947 D47 -3.07692 -0.00099 -0.00434 0.00000 -0.00436 -3.08128 D48 0.00108 0.00046 0.00214 0.00000 0.00214 0.00321 D49 0.10267 -0.00186 -0.00809 0.00000 -0.00808 0.09459 D50 -3.10252 -0.00040 -0.00162 0.00000 -0.00158 -3.10410 D51 -0.00087 -0.00038 -0.00173 0.00000 -0.00172 -0.00260 D52 3.13849 -0.00043 -0.00199 0.00000 -0.00199 3.13651 D53 3.07709 0.00115 0.00499 0.00000 0.00498 3.08207 D54 -0.06673 0.00109 0.00473 0.00000 0.00472 -0.06201 Item Value Threshold Converged? Maximum Force 0.224268 0.000450 NO RMS Force 0.033168 0.000300 NO Maximum Displacement 0.386344 0.001800 NO RMS Displacement 0.095634 0.001200 NO Predicted change in Energy=-5.600904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946903 -2.377004 -0.000474 2 8 0 -4.945947 -3.234451 1.219102 3 8 0 -4.945982 -3.233685 -1.220583 4 6 0 -4.213964 0.141567 0.000383 5 6 0 -5.684273 0.139999 0.000107 6 6 0 -6.375108 1.346572 -0.000257 7 1 0 -7.461294 1.320704 -0.000263 8 6 0 -5.645290 2.554985 -0.000249 9 1 0 -6.201634 3.488700 -0.034299 10 6 0 -4.253157 2.555068 0.002284 11 1 0 -3.716991 3.499447 0.059254 12 6 0 -3.524504 1.349083 0.001048 13 1 0 -2.438303 1.324426 -0.001691 14 6 0 -3.645205 -1.311264 -0.000183 15 1 0 -2.966636 -1.441885 -0.915437 16 1 0 -2.966959 -1.442658 0.915182 17 6 0 -6.250235 -1.313997 -0.000143 18 1 0 -6.928681 -1.446390 0.915039 19 1 0 -6.928284 -1.446187 -0.915633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.490833 0.000000 3 O 1.490828 2.439685 0.000000 4 C 2.623052 3.663137 3.663186 0.000000 5 C 2.622789 3.663057 3.662909 1.470310 0.000000 6 C 3.988080 4.951273 4.950792 2.474385 1.390349 7 H 4.471600 5.344460 5.344009 3.454782 2.133511 8 C 4.981190 5.957639 5.957092 2.805937 2.415300 9 H 5.998497 6.953310 6.940777 3.892985 3.388604 10 C 4.980625 5.956436 5.956934 2.413819 2.807250 11 H 6.004076 6.942691 6.963007 3.394968 3.893531 12 C 3.988352 4.951054 4.951237 1.390486 2.475174 13 H 4.471428 5.344340 5.343270 2.133573 3.455314 14 C 1.682326 2.622448 2.622423 1.560194 2.502791 15 H 2.373407 3.418657 2.687280 2.214017 3.275077 16 H 2.373101 2.686872 3.418450 2.213967 3.275052 17 C 1.681861 2.622188 2.622165 2.503012 1.560262 18 H 2.373110 2.687164 3.418537 3.275347 2.214110 19 H 2.372721 3.418281 2.686570 3.275299 2.214076 6 7 8 9 10 6 C 0.000000 7 H 1.086494 0.000000 8 C 1.411700 2.195750 0.000000 9 H 2.149410 2.507610 1.087429 0.000000 10 C 2.441955 3.437412 1.392135 2.160918 0.000000 11 H 3.421111 4.332467 2.147996 2.486427 1.087462 12 C 2.850605 3.936892 2.439659 3.427278 1.409019 13 H 3.936868 5.022993 3.434974 4.341406 2.192759 14 C 3.810047 4.635708 4.352955 5.438395 3.913838 15 H 4.497858 5.354567 4.897727 5.962573 4.298020 16 H 4.498146 5.354742 4.898227 5.973519 4.297616 17 C 2.663497 2.899709 3.915990 4.803064 4.354077 18 H 2.990794 2.962814 4.300680 5.077889 4.899308 19 H 2.990555 2.962717 4.300393 5.065361 4.899889 11 12 13 14 15 11 H 0.000000 12 C 2.159746 0.000000 13 H 2.523782 1.086485 0.000000 14 C 4.811614 2.663084 2.898875 0.000000 15 H 5.092133 2.990095 2.960835 1.146825 0.000000 16 H 5.071447 2.990037 2.962582 1.146811 1.830619 17 C 5.439678 3.810723 4.635958 2.605032 3.411179 18 H 5.958912 4.498719 5.355494 3.411320 4.364454 19 H 5.976798 4.498840 5.354580 3.410991 3.961650 16 17 18 19 16 H 0.000000 17 C 3.410906 0.000000 18 H 3.961724 1.146897 0.000000 19 H 4.363943 1.146886 1.830672 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 16 0 1.773040 -0.000047 0.000224 2 8 0 2.629845 0.002938 1.220248 3 8 0 2.630363 -0.002492 -1.219431 4 6 0 -0.744959 0.734855 -0.001869 5 6 0 -0.744538 -0.735452 0.001107 6 6 0 -1.951649 -1.425345 0.001632 7 1 0 -1.926629 -2.511548 0.004041 8 6 0 -3.159492 -0.694588 -0.000611 9 1 0 -4.093623 -1.250277 -0.033924 10 6 0 -3.158490 0.697547 -0.001156 11 1 0 -4.102480 1.234574 0.054131 12 6 0 -1.951937 1.425256 -0.003365 13 1 0 -1.926430 2.511429 -0.008492 14 6 0 0.708316 1.302479 -0.002924 15 1 0 0.839949 1.978921 -0.919607 16 1 0 0.839758 1.982645 0.911009 17 6 0 0.709015 -1.302546 0.002876 18 1 0 0.840398 -1.979070 0.919624 19 1 0 0.841158 -1.982720 -0.911044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5693110 0.6539423 0.5825355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7770839268 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000009 -0.000030 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) = -0.770323757857E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000320610 -0.100957766 -0.000032674 2 8 -0.000030869 0.026875492 -0.014407973 3 8 -0.000037424 0.026861653 0.014426040 4 6 -0.027464173 -0.028072159 -0.000492630 5 6 0.027555823 -0.027827511 0.000284366 6 6 0.006706271 -0.017634220 -0.000259998 7 1 -0.000978639 0.004368357 -0.000066107 8 6 -0.000636321 -0.004757081 -0.002963522 9 1 0.000550923 0.001986149 0.001593795 10 6 -0.002962375 -0.001341830 0.004446172 11 1 0.001399232 0.001107697 -0.002488520 12 6 -0.005248868 -0.018370795 -0.000338443 13 1 0.001132310 0.004251518 0.000226726 14 6 0.036290586 0.062210778 0.000010964 15 1 -0.006619781 0.002222778 0.014302411 16 1 -0.006591376 0.002249576 -0.014300387 17 6 -0.036597671 0.062297926 0.000062452 18 1 0.006621548 0.002253391 -0.014314450 19 1 0.006590193 0.002276046 0.014311778 ------------------------------------------------------------------- Cartesian Forces: Max 0.100957766 RMS 0.021920353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040423868 RMS 0.010102232 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 --- 0.01632 0.01676 0.02058 0.02088 0.02132 Eigenvalues --- 0.02137 0.02180 0.02217 0.02240 0.04494 Eigenvalues --- 0.05709 0.06746 0.08140 0.08175 0.08812 Eigenvalues --- 0.09942 0.10075 0.10164 0.11829 0.12113 Eigenvalues --- 0.13198 0.15975 0.15990 0.15994 0.16000 Eigenvalues --- 0.16126 0.22002 0.22569 0.23395 0.24070 Eigenvalues --- 0.24647 0.34494 0.35187 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.41338 0.42043 0.43747 0.46231 Eigenvalues --- 0.47664 0.48633 0.57243 1.05454 1.06662 Eigenvalues --- 1.12156 RFO step: Lambda=-2.64495171D-02 EMin= 1.63220909D-02 Quartic linear search produced a step of 0.05975. Iteration 1 RMS(Cart)= 0.03977061 RMS(Int)= 0.00065371 Iteration 2 RMS(Cart)= 0.00094258 RMS(Int)= 0.00017002 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00017002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81727 -0.02724 0.00458 -0.02117 -0.01659 2.80068 R2 2.81726 -0.02724 0.00458 -0.02117 -0.01659 2.80067 R3 3.17914 0.03326 0.02074 0.05535 0.07594 3.25507 R4 3.17826 0.03353 0.02074 0.05551 0.07610 3.25435 R5 2.77848 -0.02682 0.00175 -0.08509 -0.08309 2.69540 R6 2.62764 -0.01259 0.00076 -0.02605 -0.02526 2.60238 R7 2.94834 -0.04039 0.00770 -0.10219 -0.09441 2.85393 R8 2.62738 -0.01251 0.00075 -0.02600 -0.02522 2.60216 R9 2.94847 -0.04042 0.00769 -0.10230 -0.09453 2.85394 R10 2.05318 0.00087 0.00124 0.00348 0.00472 2.05789 R11 2.66773 -0.00527 0.00052 -0.00919 -0.00871 2.65902 R12 2.05494 0.00137 0.00131 0.00484 0.00615 2.06110 R13 2.63075 -0.00695 0.00018 -0.01084 -0.01072 2.62003 R14 2.05501 0.00152 0.00131 0.00523 0.00654 2.06155 R15 2.66266 -0.00373 0.00032 -0.00594 -0.00565 2.65701 R16 2.05316 0.00103 0.00124 0.00389 0.00514 2.05829 R17 2.16719 -0.01558 0.00578 -0.03450 -0.02872 2.13847 R18 2.16716 -0.01557 0.00578 -0.03447 -0.02868 2.13848 R19 2.16732 -0.01560 0.00579 -0.03453 -0.02875 2.13858 R20 2.16730 -0.01558 0.00579 -0.03449 -0.02870 2.13860 A1 1.91665 0.00833 0.00023 0.07137 0.07176 1.98842 A2 1.94305 0.00054 0.00126 -0.01398 -0.01318 1.92986 A3 1.94320 0.00053 0.00127 -0.01394 -0.01314 1.93006 A4 1.94302 0.00054 0.00126 -0.01392 -0.01313 1.92990 A5 1.94318 0.00053 0.00127 -0.01405 -0.01324 1.92994 A6 1.77135 -0.01192 -0.00547 -0.02453 -0.03103 1.74032 A7 2.09067 0.00230 -0.00041 0.00980 0.00937 2.10003 A8 1.94287 0.01534 0.00287 0.03583 0.03901 1.98189 A9 2.24965 -0.01765 -0.00246 -0.04563 -0.04838 2.20127 A10 2.08973 0.00255 -0.00044 0.01044 0.00997 2.09970 A11 1.94306 0.01522 0.00288 0.03552 0.03871 1.98177 A12 2.25039 -0.01777 -0.00244 -0.04596 -0.04868 2.20171 A13 2.06698 0.00383 0.00131 0.02630 0.02758 2.09456 A14 2.07828 0.00135 0.00041 0.00033 0.00082 2.07910 A15 2.13792 -0.00518 -0.00173 -0.02663 -0.02840 2.10953 A16 2.06066 0.00333 0.00060 0.01429 0.01486 2.07552 A17 2.11417 -0.00360 -0.00001 -0.01016 -0.01020 2.10397 A18 2.10786 0.00029 -0.00058 -0.00371 -0.00432 2.10354 A19 2.08655 0.00256 0.00020 0.00977 0.00986 2.09641 A20 2.11423 -0.00367 0.00000 -0.01005 -0.01017 2.10407 A21 2.08101 0.00117 -0.00018 0.00165 0.00136 2.08237 A22 2.07929 0.00107 0.00045 -0.00038 0.00017 2.07946 A23 2.06690 0.00386 0.00131 0.02601 0.02727 2.09417 A24 2.13699 -0.00492 -0.00176 -0.02564 -0.02744 2.10955 A25 1.88371 -0.00933 -0.00014 -0.02350 -0.02343 1.86028 A26 1.96658 0.00381 0.00247 0.01996 0.02232 1.98890 A27 1.96618 0.00377 0.00245 0.01952 0.02190 1.98808 A28 1.89869 0.00279 -0.00119 0.00367 0.00260 1.90129 A29 1.89864 0.00277 -0.00119 0.00340 0.00234 1.90097 A30 1.84837 -0.00350 -0.00252 -0.02310 -0.02588 1.82249 A31 1.88378 -0.00931 -0.00014 -0.02332 -0.02326 1.86052 A32 1.96666 0.00381 0.00248 0.02004 0.02241 1.98907 A33 1.96616 0.00377 0.00246 0.01955 0.02193 1.98809 A34 1.89866 0.00277 -0.00119 0.00354 0.00246 1.90113 A35 1.89863 0.00276 -0.00120 0.00326 0.00219 1.90081 A36 1.84828 -0.00350 -0.00252 -0.02314 -0.02592 1.82235 D1 -2.06905 0.00578 0.00101 0.03633 0.03719 -2.03186 D2 2.11740 0.00621 0.00107 0.03521 0.03625 2.15364 D3 0.02739 0.00531 0.00094 0.03684 0.03755 0.06494 D4 2.06919 -0.00575 -0.00100 -0.03581 -0.03669 2.03250 D5 -0.02755 -0.00532 -0.00094 -0.03693 -0.03764 -0.06519 D6 -2.11756 -0.00622 -0.00108 -0.03529 -0.03633 -2.15389 D7 0.00009 0.00001 0.00001 0.00030 0.00029 0.00038 D8 -2.09665 0.00045 0.00007 -0.00081 -0.00065 -2.09730 D9 2.09652 -0.00045 -0.00007 0.00082 0.00065 2.09718 D10 2.06914 -0.00575 -0.00101 -0.03581 -0.03671 2.03243 D11 -0.02767 -0.00531 -0.00095 -0.03694 -0.03765 -0.06532 D12 -2.11759 -0.00622 -0.00109 -0.03533 -0.03638 -2.15398 D13 -2.06888 0.00577 0.00102 0.03627 0.03714 -2.03174 D14 2.11750 0.00621 0.00108 0.03514 0.03619 2.15369 D15 0.02757 0.00529 0.00094 0.03675 0.03746 0.06503 D16 0.00011 0.00001 0.00000 0.00024 0.00023 0.00035 D17 -2.09669 0.00045 0.00007 -0.00088 -0.00072 -2.09741 D18 2.09656 -0.00047 -0.00007 0.00073 0.00055 2.09712 D19 0.00064 0.00011 0.00003 0.00248 0.00256 0.00320 D20 -3.14125 0.00007 0.00002 0.00150 0.00155 -3.13970 D21 -3.14094 0.00009 0.00003 0.00199 0.00205 -3.13888 D22 0.00036 0.00005 0.00002 0.00101 0.00104 0.00140 D23 0.00068 0.00005 0.00002 0.00102 0.00102 0.00170 D24 -3.13853 0.00012 0.00004 0.00221 0.00225 -3.13628 D25 -3.14093 0.00007 0.00003 0.00161 0.00160 -3.13934 D26 0.00305 0.00013 0.00005 0.00280 0.00282 0.00587 D27 -0.00028 -0.00004 -0.00001 -0.00081 -0.00079 -0.00107 D28 2.13867 0.00057 0.00220 0.01131 0.01351 2.15218 D29 -2.13871 -0.00060 -0.00220 -0.01224 -0.01444 -2.15315 D30 3.14133 -0.00005 -0.00002 -0.00135 -0.00134 3.14000 D31 -1.00291 0.00056 0.00219 0.01077 0.01297 -0.98994 D32 1.00290 -0.00061 -0.00221 -0.01279 -0.01499 0.98792 D33 -3.14139 0.00001 0.00000 0.00015 0.00017 -3.14122 D34 -0.00009 -0.00005 -0.00001 -0.00096 -0.00097 -0.00105 D35 0.00055 0.00005 0.00002 0.00130 0.00130 0.00186 D36 -3.14133 0.00000 0.00000 0.00019 0.00017 -3.14116 D37 -0.00029 -0.00003 -0.00001 -0.00077 -0.00075 -0.00105 D38 2.13878 0.00059 0.00221 0.01149 0.01369 2.15247 D39 -2.13873 -0.00060 -0.00221 -0.01226 -0.01447 -2.15320 D40 3.14097 -0.00008 -0.00003 -0.00184 -0.00182 3.13915 D41 -1.00314 0.00055 0.00219 0.01042 0.01262 -0.99052 D42 1.00254 -0.00064 -0.00222 -0.01333 -0.01554 0.98700 D43 3.10640 0.00046 0.00012 0.01040 0.01054 3.11694 D44 -0.00182 -0.00017 -0.00007 -0.00410 -0.00422 -0.00604 D45 -0.03549 0.00040 0.00011 0.00926 0.00941 -0.02609 D46 3.13947 -0.00023 -0.00008 -0.00524 -0.00536 3.13412 D47 -3.08128 -0.00092 -0.00026 -0.02050 -0.02086 -3.10213 D48 0.00321 0.00033 0.00013 0.00775 0.00785 0.01107 D49 0.09459 -0.00162 -0.00048 -0.03573 -0.03622 0.05837 D50 -3.10410 -0.00038 -0.00009 -0.00748 -0.00751 -3.11161 D51 -0.00260 -0.00027 -0.00010 -0.00610 -0.00620 -0.00880 D52 3.13651 -0.00033 -0.00012 -0.00726 -0.00736 3.12915 D53 3.08207 0.00101 0.00030 0.02232 0.02256 3.10463 D54 -0.06201 0.00096 0.00028 0.02116 0.02140 -0.04061 Item Value Threshold Converged? Maximum Force 0.040424 0.000450 NO RMS Force 0.010102 0.000300 NO Maximum Displacement 0.128231 0.001800 NO RMS Displacement 0.039776 0.001200 NO Predicted change in Energy=-1.427203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946550 -2.386433 -0.000791 2 8 0 -4.945544 -3.195279 1.241081 3 8 0 -4.945457 -3.193515 -1.243807 4 6 0 -4.236306 0.109277 0.001502 5 6 0 -5.662647 0.107526 0.000319 6 6 0 -6.358924 1.295522 -0.001823 7 1 0 -7.447893 1.288587 -0.002369 8 6 0 -5.644726 2.507886 -0.001532 9 1 0 -6.199298 3.446719 -0.026766 10 6 0 -4.258299 2.509029 0.008088 11 1 0 -3.711961 3.452550 0.045476 12 6 0 -3.542499 1.298847 0.004315 13 1 0 -2.453316 1.293820 0.000193 14 6 0 -3.631101 -1.274391 0.000076 15 1 0 -2.944630 -1.374028 -0.894023 16 1 0 -2.945388 -1.375832 0.894559 17 6 0 -6.264292 -1.277700 -0.000166 18 1 0 -6.950737 -1.380065 0.893717 19 1 0 -6.949780 -1.379492 -0.894863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482054 0.000000 3 O 1.482049 2.484889 0.000000 4 C 2.594806 3.599955 3.600295 0.000000 5 C 2.594730 3.600313 3.599872 1.426343 0.000000 6 C 3.943550 4.869266 4.867428 2.431603 1.377004 7 H 4.445502 5.283273 5.281344 3.421268 2.140564 8 C 4.943866 5.878694 5.876920 2.781543 2.400428 9 H 5.966214 6.877171 6.866296 3.872035 3.382150 10 C 4.943613 5.876369 5.878642 2.399861 2.781991 11 H 5.968255 6.866210 6.881420 3.384427 3.872519 12 C 3.943688 4.867782 4.869026 1.377118 2.431932 13 H 4.445275 5.282330 5.281522 2.140606 3.421564 14 C 1.722511 2.637739 2.637766 1.510236 2.457005 15 H 2.414644 3.446633 2.726937 2.161154 3.222183 16 H 2.414046 2.726003 3.446281 2.160919 3.222346 17 C 1.722130 2.637594 2.637482 2.456916 1.510241 18 H 2.414475 2.726988 3.446557 3.222162 2.161079 19 H 2.413757 3.446202 2.725757 3.222243 2.160853 6 7 8 9 10 6 C 0.000000 7 H 1.088991 0.000000 8 C 1.407092 2.176718 0.000000 9 H 2.157256 2.493415 1.090685 0.000000 10 C 2.425969 3.415128 1.386461 2.155911 0.000000 11 H 3.414883 4.317663 2.151786 2.488393 1.090924 12 C 2.816434 3.905414 2.425112 3.416563 1.406031 13 H 3.905609 4.994581 3.414537 4.320658 2.175951 14 C 3.747729 4.597473 4.284893 5.374499 3.835063 15 H 4.424920 5.306971 4.812101 5.880867 4.197340 16 H 4.426269 5.308122 4.813800 5.890142 4.195439 17 C 2.574962 2.826083 3.835952 4.724942 4.285253 18 H 2.882880 2.858643 4.198011 4.970895 4.812340 19 H 2.881376 2.857150 4.196774 4.960759 4.814560 11 12 13 14 15 11 H 0.000000 12 C 2.160752 0.000000 13 H 2.499271 1.089202 0.000000 14 C 4.727850 2.574767 2.825399 0.000000 15 H 4.976677 2.882485 2.856295 1.131628 0.000000 16 H 4.962041 2.881490 2.858157 1.131632 1.788582 17 C 5.375104 3.747903 4.597418 2.633193 3.439246 18 H 5.879060 4.425347 5.307998 3.439440 4.386906 19 H 5.892058 4.426239 5.307157 3.438836 4.005154 16 17 18 19 16 H 0.000000 17 C 3.438792 0.000000 18 H 4.005352 1.131686 0.000000 19 H 4.386024 1.131697 1.788580 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 16 0 1.776604 -0.000046 0.000188 2 8 0 2.584401 0.004096 1.242738 3 8 0 2.584738 -0.003909 -1.242138 4 6 0 -0.718305 0.713008 -0.001953 5 6 0 -0.718160 -0.713330 0.001511 6 6 0 -1.906938 -1.408274 0.000626 7 1 0 -1.901230 -2.497246 0.003633 8 6 0 -3.118496 -0.692716 -0.002439 9 1 0 -4.057932 -1.246311 -0.026664 10 6 0 -3.118084 0.693735 0.002666 11 1 0 -4.061020 1.241253 0.037473 12 6 0 -1.907094 1.408158 -0.002409 13 1 0 -1.900835 2.497316 -0.010074 14 6 0 0.666046 1.316649 -0.004173 15 1 0 0.767213 2.000091 -0.900418 16 1 0 0.767503 2.005158 0.888157 17 6 0 0.666387 -1.316531 0.004162 18 1 0 0.767221 -2.000175 0.900363 19 1 0 0.768163 -2.005044 -0.888211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5601692 0.6708665 0.5977232 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6703091202 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 -0.000004 0.000027 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.946721835413E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9972 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 16 0.000231478 -0.066612865 -0.000038821 2 8 -0.000026411 0.019908663 -0.017827628 3 8 -0.000033928 0.019878032 0.017851545 4 6 -0.005862467 -0.018481483 -0.000304251 5 6 0.005993023 -0.018455054 0.000183858 6 6 -0.006831321 0.004008415 -0.000166439 7 1 -0.000370541 0.001962538 -0.000144542 8 6 -0.005267714 0.002126888 -0.001465870 9 1 0.000500826 0.000108975 0.001077029 10 6 0.004050169 0.003498942 0.002107464 11 1 0.000100907 -0.000279764 -0.001490024 12 6 0.007426782 0.003575502 -0.000130211 13 1 0.000319615 0.001951003 0.000317231 14 6 0.024406448 0.027355290 0.000035044 15 1 -0.004486572 -0.002007328 0.007679946 16 1 -0.004430426 -0.001976630 -0.007685607 17 6 -0.024656578 0.027406185 -0.000003178 18 1 0.004501000 -0.001989289 -0.007686602 19 1 0.004435708 -0.001978018 0.007691055 ------------------------------------------------------------------- Cartesian Forces: Max 0.066612865 RMS 0.013154072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025803883 RMS 0.005276517 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.76D-02 DEPred=-1.43D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 8.4853D-01 8.7823D-01 Trust test= 1.24D+00 RLast= 2.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01683 0.02024 0.02086 0.02128 Eigenvalues --- 0.02135 0.02185 0.02221 0.02240 0.04453 Eigenvalues --- 0.05723 0.06837 0.08043 0.08206 0.08925 Eigenvalues --- 0.09777 0.09951 0.09988 0.11174 0.12227 Eigenvalues --- 0.12733 0.15702 0.15706 0.15994 0.15998 Eigenvalues --- 0.16000 0.21883 0.22000 0.22596 0.24089 Eigenvalues --- 0.24658 0.31199 0.35213 0.36875 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37364 0.37829 0.41939 0.43812 0.46210 Eigenvalues --- 0.47665 0.51024 0.61810 1.01626 1.05454 Eigenvalues --- 1.11884 RFO step: Lambda=-6.02753924D-03 EMin= 1.62554938D-02 Quartic linear search produced a step of 0.40774. Iteration 1 RMS(Cart)= 0.01671402 RMS(Int)= 0.00037856 Iteration 2 RMS(Cart)= 0.00039939 RMS(Int)= 0.00019143 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80068 -0.02580 -0.00676 -0.02644 -0.03321 2.76747 R2 2.80067 -0.02580 -0.00676 -0.02643 -0.03320 2.76747 R3 3.25507 0.01871 0.03096 0.03451 0.06529 3.32037 R4 3.25435 0.01888 0.03103 0.03464 0.06549 3.31984 R5 2.69540 0.00329 -0.03388 0.02048 -0.01313 2.68227 R6 2.60238 0.01074 -0.01030 0.03559 0.02531 2.62769 R7 2.85393 -0.00823 -0.03849 -0.00740 -0.04580 2.80813 R8 2.60216 0.01084 -0.01028 0.03576 0.02550 2.62766 R9 2.85394 -0.00822 -0.03854 -0.00733 -0.04578 2.80816 R10 2.05789 0.00036 0.00192 0.00159 0.00351 2.06141 R11 2.65902 0.00233 -0.00355 0.00944 0.00587 2.66489 R12 2.06110 -0.00019 0.00251 -0.00064 0.00187 2.06297 R13 2.62003 0.00506 -0.00437 0.01722 0.01282 2.63285 R14 2.06155 -0.00024 0.00267 -0.00092 0.00175 2.06330 R15 2.65701 0.00297 -0.00230 0.01073 0.00841 2.66543 R16 2.05829 0.00031 0.00209 0.00133 0.00342 2.06172 R17 2.13847 -0.00861 -0.01171 -0.02063 -0.03234 2.10612 R18 2.13848 -0.00858 -0.01170 -0.02053 -0.03222 2.10625 R19 2.13858 -0.00862 -0.01172 -0.02066 -0.03238 2.10620 R20 2.13860 -0.00859 -0.01170 -0.02054 -0.03225 2.10635 A1 1.98842 0.00496 0.02926 0.03640 0.06595 2.05437 A2 1.92986 -0.00088 -0.00538 -0.01096 -0.01672 1.91314 A3 1.93006 -0.00087 -0.00536 -0.01091 -0.01666 1.91340 A4 1.92990 -0.00087 -0.00535 -0.01083 -0.01658 1.91332 A5 1.92994 -0.00088 -0.00540 -0.01098 -0.01676 1.91318 A6 1.74032 -0.00250 -0.01265 0.00185 -0.01189 1.72843 A7 2.10003 -0.00104 0.00382 -0.00362 0.00013 2.10016 A8 1.98189 0.00513 0.01591 0.00802 0.02428 2.00616 A9 2.20127 -0.00409 -0.01973 -0.00440 -0.02441 2.17686 A10 2.09970 -0.00094 0.00407 -0.00338 0.00061 2.10032 A11 1.98177 0.00510 0.01578 0.00808 0.02421 2.00598 A12 2.20171 -0.00417 -0.01985 -0.00470 -0.02483 2.17689 A13 2.09456 0.00172 0.01124 0.01097 0.02217 2.11673 A14 2.07910 0.00061 0.00033 0.00073 0.00115 2.08024 A15 2.10953 -0.00233 -0.01158 -0.01170 -0.02332 2.08621 A16 2.07552 0.00028 0.00606 0.00092 0.00693 2.08245 A17 2.10397 0.00045 -0.00416 0.00292 -0.00124 2.10273 A18 2.10354 -0.00072 -0.00176 -0.00374 -0.00556 2.09799 A19 2.09641 0.00003 0.00402 -0.00027 0.00363 2.10003 A20 2.10407 0.00042 -0.00415 0.00290 -0.00131 2.10275 A21 2.08237 -0.00044 0.00055 -0.00242 -0.00200 2.08037 A22 2.07946 0.00050 0.00007 0.00050 0.00066 2.08012 A23 2.09417 0.00176 0.01112 0.01115 0.02222 2.11640 A24 2.10955 -0.00226 -0.01119 -0.01165 -0.02289 2.08666 A25 1.86028 -0.00385 -0.00956 -0.00893 -0.01829 1.84199 A26 1.98890 -0.00029 0.00910 -0.01840 -0.00926 1.97964 A27 1.98808 -0.00027 0.00893 -0.01800 -0.00903 1.97905 A28 1.90129 0.00302 0.00106 0.02587 0.02682 1.92811 A29 1.90097 0.00302 0.00095 0.02586 0.02672 1.92769 A30 1.82249 -0.00111 -0.01055 -0.00196 -0.01310 1.80939 A31 1.86052 -0.00389 -0.00948 -0.00902 -0.01831 1.84221 A32 1.98907 -0.00029 0.00914 -0.01850 -0.00933 1.97974 A33 1.98809 -0.00026 0.00894 -0.01794 -0.00894 1.97915 A34 1.90113 0.00304 0.00100 0.02591 0.02682 1.92794 A35 1.90081 0.00303 0.00089 0.02595 0.02674 1.92755 A36 1.82235 -0.00111 -0.01057 -0.00194 -0.01309 1.80926 D1 -2.03186 0.00258 0.01516 0.01553 0.03054 -2.00132 D2 2.15364 0.00163 0.01478 0.00045 0.01514 2.16878 D3 0.06494 0.00354 0.01531 0.03086 0.04598 0.11091 D4 2.03250 -0.00258 -0.01496 -0.01563 -0.03046 2.00204 D5 -0.06519 -0.00354 -0.01535 -0.03072 -0.04586 -0.11105 D6 -2.15389 -0.00163 -0.01481 -0.00030 -0.01502 -2.16892 D7 0.00038 0.00000 0.00012 -0.00004 0.00007 0.00045 D8 -2.09730 -0.00095 -0.00027 -0.01512 -0.01533 -2.11264 D9 2.09718 0.00096 0.00027 0.01530 0.01551 2.11268 D10 2.03243 -0.00258 -0.01497 -0.01563 -0.03046 2.00198 D11 -0.06532 -0.00353 -0.01535 -0.03064 -0.04579 -0.11111 D12 -2.15398 -0.00162 -0.01484 -0.00022 -0.01496 -2.16894 D13 -2.03174 0.00257 0.01514 0.01546 0.03045 -2.00128 D14 2.15369 0.00163 0.01476 0.00045 0.01512 2.16881 D15 0.06503 0.00353 0.01527 0.03087 0.04594 0.11098 D16 0.00035 0.00000 0.00010 -0.00002 0.00007 0.00041 D17 -2.09741 -0.00095 -0.00029 -0.01503 -0.01527 -2.11268 D18 2.09712 0.00096 0.00023 0.01539 0.01556 2.11267 D19 0.00320 0.00002 0.00104 -0.00091 0.00015 0.00335 D20 -3.13970 0.00002 0.00063 -0.00014 0.00051 -3.13919 D21 -3.13888 0.00002 0.00084 -0.00087 -0.00003 -3.13892 D22 0.00140 0.00001 0.00042 -0.00010 0.00033 0.00173 D23 0.00170 -0.00001 0.00042 -0.00107 -0.00067 0.00103 D24 -3.13628 0.00000 0.00092 -0.00194 -0.00104 -3.13732 D25 -3.13934 0.00000 0.00065 -0.00111 -0.00048 -3.13981 D26 0.00587 0.00000 0.00115 -0.00199 -0.00085 0.00502 D27 -0.00107 0.00000 -0.00032 0.00010 -0.00021 -0.00129 D28 2.15218 -0.00094 0.00551 -0.01246 -0.00717 2.14501 D29 -2.15315 0.00091 -0.00589 0.01219 0.00652 -2.14663 D30 3.14000 -0.00001 -0.00055 0.00013 -0.00040 3.13960 D31 -0.98994 -0.00094 0.00529 -0.01243 -0.00736 -0.99729 D32 0.98792 0.00090 -0.00611 0.01222 0.00633 0.99425 D33 -3.14122 0.00001 0.00007 0.00037 0.00046 -3.14076 D34 -0.00105 -0.00001 -0.00039 0.00016 -0.00023 -0.00128 D35 0.00186 0.00001 0.00053 -0.00052 0.00002 0.00188 D36 -3.14116 -0.00002 0.00007 -0.00073 -0.00067 3.14136 D37 -0.00105 0.00000 -0.00031 0.00009 -0.00021 -0.00126 D38 2.15247 -0.00094 0.00558 -0.01262 -0.00726 2.14521 D39 -2.15320 0.00091 -0.00590 0.01210 0.00642 -2.14678 D40 3.13915 0.00000 -0.00074 0.00091 0.00019 3.13934 D41 -0.99052 -0.00094 0.00515 -0.01180 -0.00686 -0.99738 D42 0.98700 0.00091 -0.00633 0.01292 0.00682 0.99382 D43 3.11694 0.00034 0.00430 0.00910 0.01344 3.13038 D44 -0.00604 -0.00001 -0.00172 0.00258 0.00083 -0.00521 D45 -0.02609 0.00031 0.00384 0.00891 0.01280 -0.01329 D46 3.13412 -0.00004 -0.00218 0.00239 0.00019 3.13431 D47 -3.10213 -0.00057 -0.00850 -0.01332 -0.02191 -3.12404 D48 0.01107 0.00003 0.00320 -0.00457 -0.00138 0.00969 D49 0.05837 -0.00093 -0.01477 -0.02000 -0.03476 0.02361 D50 -3.11161 -0.00033 -0.00306 -0.01125 -0.01423 -3.12585 D51 -0.00880 -0.00002 -0.00253 0.00380 0.00127 -0.00753 D52 3.12915 -0.00002 -0.00300 0.00473 0.00174 3.13088 D53 3.10463 0.00058 0.00920 0.01251 0.02166 3.12629 D54 -0.04061 0.00058 0.00872 0.01344 0.02213 -0.01848 Item Value Threshold Converged? Maximum Force 0.025804 0.000450 NO RMS Force 0.005277 0.000300 NO Maximum Displacement 0.063590 0.001800 NO RMS Displacement 0.016626 0.001200 NO Predicted change in Energy=-5.027689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946316 -2.403494 -0.001128 2 8 0 -4.946256 -3.162072 1.251575 3 8 0 -4.944316 -3.159864 -1.255164 4 6 0 -4.239865 0.085535 0.002321 5 6 0 -5.659257 0.083680 -0.000220 6 6 0 -6.363186 1.282828 -0.002590 7 1 0 -7.453912 1.299312 -0.003784 8 6 0 -5.649651 2.499184 -0.000860 9 1 0 -6.200144 3.441818 -0.013390 10 6 0 -4.256446 2.501165 0.009432 11 1 0 -3.706657 3.444324 0.027287 12 6 0 -3.539248 1.286635 0.006492 13 1 0 -2.448404 1.305782 0.004505 14 6 0 -3.611392 -1.261023 0.001085 15 1 0 -2.931041 -1.372863 -0.874560 16 1 0 -2.932950 -1.374903 0.878033 17 6 0 -6.283967 -1.264644 -0.001371 18 1 0 -6.964138 -1.379692 0.874050 19 1 0 -6.962202 -1.378679 -0.878524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464482 0.000000 3 O 1.464482 2.506741 0.000000 4 C 2.587344 3.550574 3.551076 0.000000 5 C 2.587339 3.551094 3.550578 1.419396 0.000000 6 C 3.949240 4.830917 4.829043 2.437628 1.390496 7 H 4.472004 5.269555 5.267664 3.435607 2.167616 8 C 4.952871 5.840649 5.839144 2.795212 2.415523 9 H 5.978287 6.839864 6.833836 3.886847 3.401444 10 C 4.952950 5.838751 5.841201 2.415698 2.795032 11 H 5.977837 6.832273 6.840452 3.400941 3.886815 12 C 3.949297 4.829171 4.830874 1.390511 2.437536 13 H 4.471948 5.268412 5.268618 2.167565 3.435568 14 C 1.757062 2.638102 2.638266 1.486001 2.449894 15 H 2.426194 3.432610 2.718733 2.146827 3.213900 16 H 2.425812 2.717886 3.432522 2.146573 3.214272 17 C 1.756784 2.638101 2.637901 2.449766 1.486016 18 H 2.426049 2.718685 3.432527 3.213793 2.146747 19 H 2.425668 3.432470 2.717783 3.214176 2.146527 6 7 8 9 10 6 C 0.000000 7 H 1.090851 0.000000 8 C 1.410198 2.166809 0.000000 9 H 2.165164 2.482410 1.091677 0.000000 10 C 2.433689 3.415906 1.393244 2.159470 0.000000 11 H 3.424924 4.317866 2.160858 2.493820 1.091850 12 C 2.823955 3.914698 2.433953 3.424263 1.410484 13 H 3.914856 5.005519 3.416463 4.317235 2.167483 14 C 3.747475 4.617391 4.277109 5.368292 3.817096 15 H 4.426358 5.324954 4.811127 5.883009 4.188822 16 H 4.427816 5.326174 4.812637 5.888123 4.186886 17 C 2.548704 2.818271 3.816905 4.707224 4.276947 18 H 2.866820 2.861387 4.187962 4.961673 4.810428 19 H 2.865257 2.859822 4.186992 4.956448 4.812771 11 12 13 14 15 11 H 0.000000 12 C 2.164274 0.000000 13 H 2.481346 1.091014 0.000000 14 C 4.706384 2.548684 2.817984 0.000000 15 H 4.961874 2.866897 2.860215 1.114513 0.000000 16 H 4.954527 2.865478 2.860753 1.114580 1.752595 17 C 5.368215 3.747341 4.617214 2.672579 3.466451 18 H 5.882119 4.426265 5.325385 3.466563 4.395856 19 H 5.889009 4.427613 5.325452 3.466336 4.031167 16 17 18 19 16 H 0.000000 17 C 3.466240 0.000000 18 H 4.031192 1.114553 0.000000 19 H 4.395494 1.114632 1.752575 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 16 0 1.792518 -0.000052 0.000138 2 8 0 2.549792 0.003416 1.253626 3 8 0 2.550194 -0.003495 -1.253106 4 6 0 -0.695562 0.709742 -0.001506 5 6 0 -0.695612 -0.709652 0.000965 6 6 0 -1.895702 -1.411978 -0.000172 7 1 0 -1.913650 -2.502678 0.002468 8 6 0 -3.111099 -0.696811 -0.002232 9 1 0 -4.054458 -1.246081 -0.013803 10 6 0 -3.111219 0.696423 0.003139 11 1 0 -4.053656 1.247536 0.018068 12 6 0 -1.895723 1.411978 -0.001064 13 1 0 -1.913402 2.502832 -0.006922 14 6 0 0.651839 1.336402 -0.003555 15 1 0 0.765504 2.013505 -0.881479 16 1 0 0.765720 2.017783 0.871111 17 6 0 0.651872 -1.336168 0.003429 18 1 0 0.765096 -2.013396 0.881365 19 1 0 0.765907 -2.017649 -0.871204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278297 0.6766590 0.6015706 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9598126706 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 0.000002 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100370385501 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000125656 -0.029328759 -0.000024822 2 8 -0.000007404 0.008684871 -0.011944857 3 8 -0.000017258 0.008662235 0.011958577 4 6 0.000542925 0.005215698 -0.000080911 5 6 -0.000529497 0.005150778 0.000064563 6 6 0.001787483 0.005606042 0.000014037 7 1 0.001591530 -0.000974131 -0.000143009 8 6 -0.001896795 -0.003202059 -0.000319356 9 1 0.000696082 -0.001171587 0.000464639 10 6 0.002348665 -0.003505228 0.000426976 11 1 -0.000926138 -0.001151124 -0.000570415 12 6 -0.001904866 0.005660675 -0.000072869 13 1 -0.001691692 -0.000930048 0.000243029 14 6 0.010366254 0.004410603 0.000045460 15 1 -0.000697660 -0.001895008 0.000829644 16 1 -0.000671087 -0.001894368 -0.000854801 17 6 -0.010506287 0.004458701 -0.000060481 18 1 0.000707403 -0.001895518 -0.000834494 19 1 0.000682687 -0.001901772 0.000859092 ------------------------------------------------------------------- Cartesian Forces: Max 0.029328759 RMS 0.005526802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014716140 RMS 0.002613553 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.70D-03 DEPred=-5.03D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.4270D+00 6.8951D-01 Trust test= 1.13D+00 RLast= 2.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01621 0.01687 0.02010 0.02086 0.02124 Eigenvalues --- 0.02136 0.02189 0.02225 0.02240 0.04426 Eigenvalues --- 0.05702 0.06859 0.07974 0.08142 0.08591 Eigenvalues --- 0.09019 0.09654 0.09880 0.11663 0.12326 Eigenvalues --- 0.12494 0.15488 0.15991 0.16000 0.16000 Eigenvalues --- 0.16143 0.21578 0.22000 0.22645 0.24097 Eigenvalues --- 0.24663 0.30929 0.35272 0.36944 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37294 0.38647 0.41946 0.44897 0.46487 Eigenvalues --- 0.47668 0.52432 0.62253 0.95209 1.05454 Eigenvalues --- 1.11863 RFO step: Lambda=-1.38602863D-03 EMin= 1.62063324D-02 Quartic linear search produced a step of 0.26250. Iteration 1 RMS(Cart)= 0.00823878 RMS(Int)= 0.00012762 Iteration 2 RMS(Cart)= 0.00009514 RMS(Int)= 0.00009961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76747 -0.01472 -0.00872 -0.01411 -0.02282 2.74465 R2 2.76747 -0.01471 -0.00871 -0.01411 -0.02282 2.74465 R3 3.32037 0.00796 0.01714 0.01623 0.03336 3.35373 R4 3.31984 0.00806 0.01719 0.01632 0.03350 3.35334 R5 2.68227 0.00284 -0.00345 -0.00083 -0.00427 2.67800 R6 2.62769 -0.00053 0.00664 -0.00720 -0.00056 2.62712 R7 2.80813 0.00638 -0.01202 0.01517 0.00315 2.81129 R8 2.62766 -0.00053 0.00669 -0.00719 -0.00051 2.62715 R9 2.80816 0.00639 -0.01202 0.01521 0.00319 2.81136 R10 2.06141 -0.00161 0.00092 -0.00494 -0.00402 2.05739 R11 2.66489 -0.00488 0.00154 -0.01522 -0.01367 2.65121 R12 2.06297 -0.00137 0.00049 -0.00378 -0.00329 2.05968 R13 2.63285 -0.00084 0.00336 -0.00543 -0.00206 2.63079 R14 2.06330 -0.00147 0.00046 -0.00405 -0.00359 2.05971 R15 2.66543 -0.00508 0.00221 -0.01574 -0.01353 2.65190 R16 2.06172 -0.00171 0.00090 -0.00521 -0.00431 2.05740 R17 2.10612 -0.00089 -0.00849 -0.00186 -0.01035 2.09578 R18 2.10625 -0.00089 -0.00846 -0.00187 -0.01033 2.09593 R19 2.10620 -0.00089 -0.00850 -0.00187 -0.01037 2.09583 R20 2.10635 -0.00090 -0.00847 -0.00190 -0.01036 2.09599 A1 2.05437 0.00090 0.01731 0.00893 0.02634 2.08071 A2 1.91314 -0.00018 -0.00439 -0.00231 -0.00681 1.90633 A3 1.91340 -0.00018 -0.00437 -0.00236 -0.00684 1.90655 A4 1.91332 -0.00018 -0.00435 -0.00234 -0.00680 1.90652 A5 1.91318 -0.00018 -0.00440 -0.00231 -0.00681 1.90637 A6 1.72843 -0.00040 -0.00312 -0.00146 -0.00478 1.72365 A7 2.10016 -0.00111 0.00003 -0.00225 -0.00222 2.09794 A8 2.00616 0.00059 0.00637 0.00182 0.00820 2.01436 A9 2.17686 0.00051 -0.00641 0.00043 -0.00598 2.17088 A10 2.10032 -0.00114 0.00016 -0.00237 -0.00221 2.09810 A11 2.00598 0.00062 0.00636 0.00196 0.00832 2.01430 A12 2.17689 0.00051 -0.00652 0.00041 -0.00611 2.17078 A13 2.11673 -0.00119 0.00582 -0.00778 -0.00197 2.11477 A14 2.08024 0.00042 0.00030 0.00170 0.00201 2.08225 A15 2.08621 0.00077 -0.00612 0.00608 -0.00004 2.08617 A16 2.08245 -0.00032 0.00182 0.00017 0.00197 2.08442 A17 2.10273 0.00067 -0.00032 0.00057 0.00025 2.10298 A18 2.09799 -0.00035 -0.00146 -0.00072 -0.00220 2.09579 A19 2.10003 -0.00057 0.00095 -0.00184 -0.00093 2.09911 A20 2.10275 0.00068 -0.00034 0.00056 0.00020 2.10295 A21 2.08037 -0.00011 -0.00052 0.00132 0.00075 2.08112 A22 2.08012 0.00047 0.00017 0.00183 0.00201 2.08213 A23 2.11640 -0.00116 0.00583 -0.00751 -0.00168 2.11472 A24 2.08666 0.00069 -0.00601 0.00569 -0.00033 2.08634 A25 1.84199 -0.00039 -0.00480 -0.00111 -0.00581 1.83618 A26 1.97964 -0.00109 -0.00243 -0.01174 -0.01416 1.96548 A27 1.97905 -0.00106 -0.00237 -0.01132 -0.01369 1.96537 A28 1.92811 0.00131 0.00704 0.01172 0.01864 1.94676 A29 1.92769 0.00131 0.00701 0.01192 0.01881 1.94651 A30 1.80939 0.00006 -0.00344 0.00178 -0.00220 1.80719 A31 1.84221 -0.00043 -0.00481 -0.00122 -0.00593 1.83629 A32 1.97974 -0.00108 -0.00245 -0.01176 -0.01420 1.96554 A33 1.97915 -0.00105 -0.00235 -0.01133 -0.01368 1.96547 A34 1.92794 0.00133 0.00704 0.01178 0.01870 1.94664 A35 1.92755 0.00133 0.00702 0.01200 0.01890 1.94645 A36 1.80926 0.00005 -0.00344 0.00181 -0.00217 1.80708 D1 -2.00132 0.00045 0.00802 0.00393 0.01191 -1.98941 D2 2.16878 -0.00028 0.00397 -0.00295 0.00103 2.16981 D3 0.11091 0.00119 0.01207 0.01130 0.02327 0.13419 D4 2.00204 -0.00045 -0.00799 -0.00420 -0.01215 1.98989 D5 -0.11105 -0.00118 -0.01204 -0.01108 -0.02303 -0.13408 D6 -2.16892 0.00029 -0.00394 0.00317 -0.00078 -2.16970 D7 0.00045 0.00000 0.00002 -0.00016 -0.00014 0.00031 D8 -2.11264 -0.00073 -0.00403 -0.00704 -0.01102 -2.12366 D9 2.11268 0.00074 0.00407 0.00721 0.01123 2.12391 D10 2.00198 -0.00046 -0.00799 -0.00420 -0.01215 1.98983 D11 -0.11111 -0.00118 -0.01202 -0.01106 -0.02298 -0.13409 D12 -2.16894 0.00029 -0.00393 0.00319 -0.00075 -2.16969 D13 -2.00128 0.00045 0.00799 0.00392 0.01187 -1.98941 D14 2.16881 -0.00027 0.00397 -0.00294 0.00104 2.16985 D15 0.11098 0.00119 0.01206 0.01131 0.02327 0.13425 D16 0.00041 0.00000 0.00002 -0.00014 -0.00012 0.00029 D17 -2.11268 -0.00072 -0.00401 -0.00700 -0.01096 -2.12364 D18 2.11267 0.00074 0.00408 0.00724 0.01127 2.12395 D19 0.00335 -0.00003 0.00004 -0.00151 -0.00147 0.00188 D20 -3.13919 -0.00002 0.00013 -0.00091 -0.00078 -3.13996 D21 -3.13892 -0.00002 -0.00001 -0.00119 -0.00121 -3.14012 D22 0.00173 -0.00001 0.00009 -0.00060 -0.00051 0.00122 D23 0.00103 -0.00002 -0.00018 -0.00068 -0.00086 0.00017 D24 -3.13732 -0.00005 -0.00027 -0.00219 -0.00246 -3.13978 D25 -3.13981 -0.00002 -0.00013 -0.00103 -0.00116 -3.14097 D26 0.00502 -0.00005 -0.00022 -0.00253 -0.00276 0.00226 D27 -0.00129 0.00001 -0.00006 0.00045 0.00039 -0.00090 D28 2.14501 -0.00080 -0.00188 -0.00774 -0.00981 2.13520 D29 -2.14663 0.00078 0.00171 0.00802 0.00991 -2.13672 D30 3.13960 0.00001 -0.00011 0.00078 0.00067 3.14026 D31 -0.99729 -0.00079 -0.00193 -0.00741 -0.00953 -1.00682 D32 0.99425 0.00079 0.00166 0.00835 0.01019 1.00444 D33 -3.14076 -0.00001 0.00012 -0.00058 -0.00045 -3.14121 D34 -0.00128 0.00001 -0.00006 0.00052 0.00046 -0.00082 D35 0.00188 -0.00002 0.00001 -0.00124 -0.00122 0.00066 D36 3.14136 0.00000 -0.00017 -0.00014 -0.00031 3.14105 D37 -0.00126 0.00001 -0.00005 0.00043 0.00038 -0.00088 D38 2.14521 -0.00081 -0.00191 -0.00782 -0.00991 2.13529 D39 -2.14678 0.00079 0.00168 0.00805 0.00991 -2.13686 D40 3.13934 0.00002 0.00005 0.00106 0.00111 3.14045 D41 -0.99738 -0.00080 -0.00180 -0.00720 -0.00918 -1.00657 D42 0.99382 0.00080 0.00179 0.00867 0.01064 1.00446 D43 3.13038 0.00015 0.00353 0.00601 0.00956 3.13993 D44 -0.00521 0.00006 0.00022 0.00270 0.00291 -0.00230 D45 -0.01329 0.00016 0.00336 0.00708 0.01045 -0.00284 D46 3.13431 0.00007 0.00005 0.00376 0.00380 3.13811 D47 -3.12404 -0.00022 -0.00575 -0.00982 -0.01558 -3.13962 D48 0.00969 -0.00009 -0.00036 -0.00493 -0.00529 0.00440 D49 0.02361 -0.00031 -0.00913 -0.01317 -0.02228 0.00133 D50 -3.12585 -0.00018 -0.00374 -0.00828 -0.01200 -3.13784 D51 -0.00753 0.00008 0.00033 0.00389 0.00423 -0.00329 D52 3.13088 0.00011 0.00046 0.00535 0.00580 3.13668 D53 3.12629 0.00021 0.00569 0.00871 0.01440 3.14070 D54 -0.01848 0.00023 0.00581 0.01017 0.01597 -0.00251 Item Value Threshold Converged? Maximum Force 0.014716 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.028315 0.001800 NO RMS Displacement 0.008214 0.001200 NO Predicted change in Energy=-9.497052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946272 -2.411964 -0.001423 2 8 0 -4.947450 -3.148058 1.250632 3 8 0 -4.943078 -3.145456 -1.255003 4 6 0 -4.241002 0.088097 0.002956 5 6 0 -5.658132 0.086189 -0.000572 6 6 0 -6.359320 1.286633 -0.002086 7 1 0 -7.447915 1.303310 -0.004439 8 6 0 -5.649248 2.496630 0.000918 9 1 0 -6.196934 3.438966 -0.001836 10 6 0 -4.257113 2.498713 0.008133 11 1 0 -3.709121 3.440880 0.012304 12 6 0 -3.543253 1.290521 0.007190 13 1 0 -2.454701 1.310251 0.008251 14 6 0 -3.600741 -1.254745 0.002313 15 1 0 -2.925238 -1.383371 -0.867811 16 1 0 -2.928395 -1.385455 0.874668 17 6 0 -6.294708 -1.258442 -0.002759 18 1 0 -6.969912 -1.390605 0.867105 19 1 0 -6.966816 -1.389062 -0.875352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.452404 0.000000 3 O 1.452406 2.505640 0.000000 4 C 2.597639 3.539557 3.539948 0.000000 5 C 2.597597 3.539906 3.539551 1.417136 0.000000 6 C 3.959334 4.819665 4.818605 2.433883 1.390228 7 H 4.479005 5.257585 5.256389 3.429444 2.164422 8 C 4.958677 5.823814 5.823156 2.790017 2.410458 9 H 5.983104 6.820467 6.818885 3.879950 3.395795 10 C 4.958809 5.822920 5.824320 2.410676 2.789839 11 H 5.982183 6.817699 6.819717 3.394722 3.879789 12 C 3.959411 4.818599 4.819806 1.390214 2.433760 13 H 4.479163 5.256788 5.257485 2.164384 3.429340 14 C 1.774717 2.637529 2.637707 1.487669 2.455803 15 H 2.427593 3.419248 2.706758 2.157472 3.221865 16 H 2.427567 2.706418 3.419363 2.157354 3.222304 17 C 1.774512 2.637564 2.637393 2.455791 1.487705 18 H 2.427475 2.706675 3.419196 3.221842 2.157441 19 H 2.427484 3.419315 2.706394 3.222342 2.157374 6 7 8 9 10 6 C 0.000000 7 H 1.088725 0.000000 8 C 1.402962 2.158528 0.000000 9 H 2.158449 2.475073 1.089938 0.000000 10 C 2.426626 3.407398 1.392155 2.155708 0.000000 11 H 3.415339 4.306747 2.157738 2.487854 1.089950 12 C 2.816085 3.904700 2.426923 3.414369 1.403327 13 H 3.904704 4.993235 3.407738 4.305327 2.158966 14 C 3.750784 4.620004 4.274248 5.363875 3.810421 15 H 4.435236 5.330878 4.819681 5.891421 4.196635 16 H 4.436215 5.331824 4.820484 5.892931 4.195610 17 C 2.545896 2.809352 3.810145 4.698426 4.274123 18 H 2.880264 2.871455 4.195835 4.967626 4.819119 19 H 2.879409 2.870333 4.195527 4.966448 4.820564 11 12 13 14 15 11 H 0.000000 12 C 2.156753 0.000000 13 H 2.472482 1.088731 0.000000 14 C 4.696887 2.545920 2.809386 0.000000 15 H 4.966133 2.880497 2.871321 1.109037 0.000000 16 H 4.964546 2.879482 2.870870 1.109116 1.742483 17 C 5.363685 3.750709 4.619953 2.693974 3.480984 18 H 5.891239 4.435074 5.330983 3.481039 4.401065 19 H 5.893120 4.436196 5.331626 3.481206 4.041589 16 17 18 19 16 H 0.000000 17 C 3.481102 0.000000 18 H 4.041527 1.109067 0.000000 19 H 4.401299 1.109148 1.742461 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 16 0 1.802955 -0.000028 0.000061 2 8 0 2.537608 0.001791 1.252962 3 8 0 2.537890 -0.001823 -1.252676 4 6 0 -0.696150 0.708635 -0.000691 5 6 0 -0.696160 -0.708501 0.000299 6 6 0 -1.897553 -1.408065 -0.000364 7 1 0 -1.915703 -2.496639 0.000732 8 6 0 -3.106588 -0.696351 -0.001018 9 1 0 -4.049662 -1.242768 -0.003114 10 6 0 -3.106791 0.695801 0.001757 11 1 0 -4.048218 1.245078 0.003095 12 6 0 -1.897631 1.408019 -0.000068 13 1 0 -1.915885 2.496595 -0.002498 14 6 0 0.647559 1.347072 -0.001826 15 1 0 0.778101 2.019623 -0.873949 16 1 0 0.778179 2.022019 0.868533 17 6 0 0.647607 -1.346900 0.001692 18 1 0 0.777854 -2.019504 0.873856 19 1 0 0.778318 -2.021963 -0.868604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5241214 0.6779896 0.6022955 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1440579446 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000313 -0.000004 -0.000004 Ang= -0.04 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) = -0.101461751065 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067176 -0.007068426 -0.000008872 2 8 -0.000001099 0.002007604 -0.005102891 3 8 -0.000003854 0.001998129 0.005107545 4 6 0.001914620 0.000382355 0.000024695 5 6 -0.001922922 0.000337035 0.000002929 6 6 -0.001482160 0.002671042 0.000049103 7 1 0.000074748 -0.001188046 -0.000070208 8 6 -0.001932156 0.001275571 0.000153612 9 1 0.000075465 -0.000046000 0.000047698 10 6 0.002476676 0.000757181 -0.000265907 11 1 -0.000386980 0.000103878 0.000010397 12 6 0.001273638 0.002756765 -0.000028990 13 1 -0.000097008 -0.001168821 0.000101943 14 6 0.001998429 -0.000633657 0.000031709 15 1 0.000163936 -0.000395133 -0.000936610 16 1 0.000151411 -0.000406843 0.000910818 17 6 -0.002068117 -0.000575774 -0.000053899 18 1 -0.000159060 -0.000398263 0.000933643 19 1 -0.000142743 -0.000408599 -0.000906714 ------------------------------------------------------------------- Cartesian Forces: Max 0.007068426 RMS 0.001699270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005417452 RMS 0.001105420 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 3 4 5 6 DE= -1.09D-03 DEPred=-9.50D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.4270D+00 3.4548D-01 Trust test= 1.15D+00 RLast= 1.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01688 0.02003 0.02086 0.02113 Eigenvalues --- 0.02138 0.02189 0.02226 0.02240 0.04414 Eigenvalues --- 0.05683 0.06850 0.07999 0.08056 0.08425 Eigenvalues --- 0.09068 0.09607 0.09890 0.11787 0.12374 Eigenvalues --- 0.12402 0.15404 0.15982 0.16000 0.16001 Eigenvalues --- 0.16335 0.21783 0.22000 0.22749 0.24104 Eigenvalues --- 0.24664 0.29753 0.35302 0.36984 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.37306 0.38280 0.41932 0.45470 0.46351 Eigenvalues --- 0.47663 0.51311 0.61746 0.85128 1.05454 Eigenvalues --- 1.11880 RFO step: Lambda=-2.22953367D-04 EMin= 1.61863156D-02 Quartic linear search produced a step of 0.18260. Iteration 1 RMS(Cart)= 0.00375065 RMS(Int)= 0.00001987 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74465 -0.00542 -0.00417 -0.00473 -0.00890 2.73575 R2 2.74465 -0.00542 -0.00417 -0.00473 -0.00890 2.73575 R3 3.35373 0.00209 0.00609 0.00266 0.00875 3.36248 R4 3.35334 0.00216 0.00612 0.00272 0.00884 3.36219 R5 2.67800 0.00315 -0.00078 0.00544 0.00465 2.68265 R6 2.62712 0.00243 -0.00010 0.00426 0.00415 2.63128 R7 2.81129 0.00303 0.00058 0.00374 0.00431 2.81560 R8 2.62715 0.00241 -0.00009 0.00424 0.00415 2.63130 R9 2.81136 0.00302 0.00058 0.00371 0.00429 2.81564 R10 2.05739 -0.00009 -0.00073 0.00021 -0.00053 2.05686 R11 2.65121 0.00146 -0.00250 0.00434 0.00185 2.65306 R12 2.05968 -0.00008 -0.00060 0.00027 -0.00033 2.05935 R13 2.63079 0.00289 -0.00038 0.00644 0.00606 2.63685 R14 2.05971 -0.00010 -0.00066 0.00023 -0.00043 2.05928 R15 2.65190 0.00127 -0.00247 0.00397 0.00150 2.65341 R16 2.05740 -0.00012 -0.00079 0.00018 -0.00061 2.05679 R17 2.09578 0.00088 -0.00189 0.00175 -0.00014 2.09564 R18 2.09593 0.00086 -0.00189 0.00168 -0.00021 2.09572 R19 2.09583 0.00088 -0.00189 0.00174 -0.00015 2.09568 R20 2.09599 0.00085 -0.00189 0.00165 -0.00024 2.09575 A1 2.08071 -0.00066 0.00481 -0.00444 0.00037 2.08108 A2 1.90633 0.00019 -0.00124 0.00135 0.00010 1.90643 A3 1.90655 0.00019 -0.00125 0.00124 -0.00001 1.90654 A4 1.90652 0.00019 -0.00124 0.00124 -0.00001 1.90651 A5 1.90637 0.00019 -0.00124 0.00135 0.00010 1.90647 A6 1.72365 0.00003 -0.00087 0.00012 -0.00077 1.72288 A7 2.09794 -0.00024 -0.00041 -0.00037 -0.00078 2.09717 A8 2.01436 -0.00049 0.00150 -0.00086 0.00063 2.01498 A9 2.17088 0.00073 -0.00109 0.00124 0.00015 2.17103 A10 2.09810 -0.00027 -0.00040 -0.00045 -0.00085 2.09725 A11 2.01430 -0.00048 0.00152 -0.00083 0.00068 2.01499 A12 2.17078 0.00075 -0.00112 0.00127 0.00016 2.17094 A13 2.11477 -0.00133 -0.00036 -0.00783 -0.00819 2.10658 A14 2.08225 0.00021 0.00037 0.00099 0.00136 2.08361 A15 2.08617 0.00112 -0.00001 0.00684 0.00683 2.09300 A16 2.08442 0.00003 0.00036 0.00086 0.00122 2.08564 A17 2.10298 0.00002 0.00005 -0.00062 -0.00058 2.10240 A18 2.09579 -0.00006 -0.00040 -0.00024 -0.00064 2.09514 A19 2.09911 -0.00042 -0.00017 -0.00225 -0.00242 2.09668 A20 2.10295 0.00004 0.00004 -0.00060 -0.00057 2.10238 A21 2.08112 0.00038 0.00014 0.00286 0.00300 2.08412 A22 2.08213 0.00025 0.00037 0.00106 0.00143 2.08356 A23 2.11472 -0.00132 -0.00031 -0.00778 -0.00809 2.10663 A24 2.08634 0.00108 -0.00006 0.00672 0.00666 2.09300 A25 1.83618 0.00048 -0.00106 0.00080 -0.00025 1.83593 A26 1.96548 -0.00045 -0.00259 -0.00243 -0.00502 1.96046 A27 1.96537 -0.00044 -0.00250 -0.00225 -0.00476 1.96061 A28 1.94676 0.00001 0.00340 0.00004 0.00343 1.95018 A29 1.94651 0.00002 0.00344 0.00024 0.00366 1.95016 A30 1.80719 0.00036 -0.00040 0.00350 0.00299 1.81018 A31 1.83629 0.00046 -0.00108 0.00077 -0.00029 1.83599 A32 1.96554 -0.00045 -0.00259 -0.00243 -0.00503 1.96051 A33 1.96547 -0.00044 -0.00250 -0.00228 -0.00479 1.96068 A34 1.94664 0.00002 0.00341 0.00006 0.00345 1.95009 A35 1.94645 0.00002 0.00345 0.00026 0.00369 1.95015 A36 1.80708 0.00036 -0.00040 0.00352 0.00302 1.81010 D1 -1.98941 -0.00029 0.00217 -0.00203 0.00014 -1.98927 D2 2.16981 -0.00035 0.00019 -0.00120 -0.00101 2.16880 D3 0.13419 -0.00021 0.00425 -0.00251 0.00173 0.13591 D4 1.98989 0.00029 -0.00222 0.00179 -0.00042 1.98947 D5 -0.13408 0.00022 -0.00420 0.00262 -0.00157 -0.13565 D6 -2.16970 0.00036 -0.00014 0.00132 0.00116 -2.16853 D7 0.00031 0.00000 -0.00003 -0.00016 -0.00018 0.00013 D8 -2.12366 -0.00007 -0.00201 0.00067 -0.00133 -2.12499 D9 2.12391 0.00008 0.00205 -0.00064 0.00140 2.12531 D10 1.98983 0.00029 -0.00222 0.00180 -0.00041 1.98942 D11 -0.13409 0.00022 -0.00420 0.00262 -0.00156 -0.13565 D12 -2.16969 0.00036 -0.00014 0.00131 0.00117 -2.16853 D13 -1.98941 -0.00029 0.00217 -0.00202 0.00015 -1.98926 D14 2.16985 -0.00035 0.00019 -0.00120 -0.00100 2.16885 D15 0.13425 -0.00021 0.00425 -0.00251 0.00173 0.13598 D16 0.00029 0.00000 -0.00002 -0.00015 -0.00017 0.00011 D17 -2.12364 -0.00007 -0.00200 0.00067 -0.00132 -2.12496 D18 2.12395 0.00008 0.00206 -0.00064 0.00140 2.12535 D19 0.00188 -0.00003 -0.00027 -0.00150 -0.00177 0.00011 D20 -3.13996 -0.00002 -0.00014 -0.00107 -0.00121 -3.14118 D21 -3.14012 -0.00002 -0.00022 -0.00106 -0.00128 -3.14141 D22 0.00122 -0.00002 -0.00009 -0.00063 -0.00072 0.00049 D23 0.00017 -0.00001 -0.00016 -0.00015 -0.00031 -0.00014 D24 -3.13978 -0.00004 -0.00045 -0.00135 -0.00180 -3.14158 D25 -3.14097 -0.00002 -0.00021 -0.00063 -0.00085 3.14137 D26 0.00226 -0.00004 -0.00050 -0.00183 -0.00233 -0.00007 D27 -0.00090 0.00001 0.00007 0.00046 0.00053 -0.00037 D28 2.13520 -0.00023 -0.00179 -0.00196 -0.00378 2.13142 D29 -2.13672 0.00023 0.00181 0.00256 0.00440 -2.13232 D30 3.14026 0.00002 0.00012 0.00092 0.00104 3.14131 D31 -1.00682 -0.00022 -0.00174 -0.00150 -0.00327 -1.01009 D32 1.00444 0.00024 0.00186 0.00302 0.00491 1.00935 D33 -3.14121 -0.00001 -0.00008 -0.00026 -0.00033 -3.14155 D34 -0.00082 0.00001 0.00008 0.00060 0.00068 -0.00014 D35 0.00066 -0.00002 -0.00022 -0.00073 -0.00095 -0.00029 D36 3.14105 0.00000 -0.00006 0.00012 0.00007 3.14112 D37 -0.00088 0.00001 0.00007 0.00046 0.00053 -0.00035 D38 2.13529 -0.00023 -0.00181 -0.00197 -0.00381 2.13148 D39 -2.13686 0.00024 0.00181 0.00260 0.00444 -2.13243 D40 3.14045 0.00002 0.00020 0.00091 0.00111 3.14156 D41 -1.00657 -0.00023 -0.00168 -0.00152 -0.00323 -1.00979 D42 1.00446 0.00024 0.00194 0.00305 0.00502 1.00949 D43 3.13993 0.00002 0.00175 0.00078 0.00253 -3.14072 D44 -0.00230 0.00005 0.00053 0.00197 0.00250 0.00020 D45 -0.00284 0.00004 0.00191 0.00161 0.00352 0.00069 D46 3.13811 0.00007 0.00069 0.00280 0.00350 -3.14157 D47 -3.13962 0.00000 -0.00284 -0.00049 -0.00333 3.14024 D48 0.00440 -0.00009 -0.00097 -0.00367 -0.00463 -0.00023 D49 0.00133 0.00003 -0.00407 0.00071 -0.00335 -0.00203 D50 -3.13784 -0.00006 -0.00219 -0.00247 -0.00465 3.14069 D51 -0.00329 0.00007 0.00077 0.00272 0.00350 0.00020 D52 3.13668 0.00009 0.00106 0.00389 0.00496 -3.14154 D53 3.14070 -0.00001 0.00263 -0.00042 0.00221 -3.14027 D54 -0.00251 0.00001 0.00292 0.00075 0.00367 0.00116 Item Value Threshold Converged? Maximum Force 0.005417 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.011714 0.001800 NO RMS Displacement 0.003749 0.001200 NO Predicted change in Energy=-1.380708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946303 -2.415611 -0.001504 2 8 0 -4.948312 -3.149133 1.246599 3 8 0 -4.942337 -3.146444 -1.251181 4 6 0 -4.239719 0.089620 0.003119 5 6 0 -5.659310 0.087744 -0.000707 6 6 0 -6.360556 1.290697 -0.001214 7 1 0 -7.448963 1.299410 -0.004094 8 6 0 -5.650573 2.501879 0.002262 9 1 0 -6.197482 3.444465 0.002696 10 6 0 -4.255216 2.503833 0.005949 11 1 0 -3.709518 3.447079 0.007357 12 6 0 -3.541771 1.294471 0.006518 13 1 0 -2.453430 1.306209 0.009451 14 6 0 -3.597670 -1.254899 0.003052 15 1 0 -2.924080 -1.388329 -0.867737 16 1 0 -2.928049 -1.390304 0.876646 17 6 0 -6.297812 -1.258484 -0.003563 18 1 0 -6.971082 -1.395468 0.866950 19 1 0 -6.967164 -1.393705 -0.877412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447695 0.000000 3 O 1.447696 2.497788 0.000000 4 C 2.602971 3.540885 3.541051 0.000000 5 C 2.602915 3.540998 3.540863 1.419597 0.000000 6 C 3.966967 4.823232 4.823068 2.437326 1.392423 7 H 4.479363 5.254239 5.253952 3.429707 2.161250 8 C 4.967667 5.828850 5.828916 2.794549 2.414152 9 H 5.992158 6.825193 6.825516 3.884305 3.399590 10 C 4.967754 5.828861 5.829077 2.414265 2.794460 11 H 5.991731 6.824979 6.824829 3.399068 3.884183 12 C 3.967049 4.823046 4.823392 1.392411 2.437255 13 H 4.479562 5.254050 5.254518 2.161239 3.429639 14 C 1.779349 2.637947 2.638024 1.489952 2.460298 15 H 2.427973 3.415899 2.703951 2.161858 3.226766 16 H 2.428117 2.704036 3.415996 2.161874 3.227098 17 C 1.779192 2.637918 2.637851 2.460320 1.489974 18 H 2.427887 2.703900 3.415875 3.226768 2.161826 19 H 2.428042 3.415951 2.704020 3.227158 2.161894 6 7 8 9 10 6 C 0.000000 7 H 1.088446 0.000000 8 C 1.403940 2.163372 0.000000 9 H 2.159936 2.483447 1.089760 0.000000 10 C 2.429857 3.413320 1.395363 2.158054 0.000000 11 H 3.417317 4.312315 2.158964 2.487970 1.089725 12 C 2.818798 3.907209 2.430000 3.416912 1.404123 13 H 3.907171 4.995556 3.413415 4.311625 2.163504 14 C 3.756810 4.621364 4.281098 5.370573 3.815815 15 H 4.442681 5.333328 4.829533 5.901586 4.205256 16 H 4.443029 5.333753 4.829676 5.901523 4.205209 17 C 2.549955 2.804990 3.815663 4.704023 4.281042 18 H 2.888241 2.872186 4.204848 4.976981 4.829265 19 H 2.888203 2.871878 4.205094 4.977438 4.829678 11 12 13 14 15 11 H 0.000000 12 C 2.159134 0.000000 13 H 2.482153 1.088408 0.000000 14 C 4.703310 2.549985 2.805102 0.000000 15 H 4.976331 2.888474 2.872543 1.108964 0.000000 16 H 4.976608 2.888216 2.872015 1.109005 1.744389 17 C 5.370447 3.756786 4.621373 2.700153 3.485072 18 H 5.901437 4.442554 5.333249 3.485110 4.403115 19 H 5.901548 4.443078 5.333840 3.485395 4.043099 16 17 18 19 16 H 0.000000 17 C 3.485319 0.000000 18 H 4.043048 1.108986 0.000000 19 H 4.403542 1.109022 1.744367 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 16 0 1.807024 -0.000024 0.000019 2 8 0 2.539133 0.000311 1.248953 3 8 0 2.539273 -0.000324 -1.248835 4 6 0 -0.697279 0.709854 -0.000067 5 6 0 -0.697265 -0.709743 -0.000134 6 6 0 -1.901137 -1.409410 -0.000148 7 1 0 -1.911277 -2.497808 -0.000158 8 6 0 -3.111388 -0.697833 0.000076 9 1 0 -4.054692 -1.243503 0.000889 10 6 0 -3.111513 0.697530 0.000069 11 1 0 -4.054041 1.244466 -0.001036 12 6 0 -1.901215 1.409388 0.000121 13 1 0 -1.911526 2.497747 0.000160 14 6 0 0.648081 1.350138 -0.000309 15 1 0 0.783380 2.021244 -0.872726 16 1 0 0.783379 2.021891 0.871663 17 6 0 0.648125 -1.350015 0.000225 18 1 0 0.783241 -2.021157 0.872671 19 1 0 0.783454 -2.021855 -0.871697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5228100 0.6765566 0.6006505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9657375833 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000280 -0.000004 -0.000002 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101619200112 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046113 -0.000522110 -0.000002680 2 8 -0.000001464 0.000045319 -0.001469087 3 8 0.000000571 0.000043080 0.001470491 4 6 0.000421669 0.000300722 0.000003859 5 6 -0.000431109 0.000287429 0.000011593 6 6 0.000484137 0.001457163 0.000025430 7 1 0.000070174 -0.000428162 -0.000002475 8 6 0.000034420 -0.000541976 0.000048268 9 1 0.000132936 -0.000204515 -0.000035780 10 6 0.000208383 -0.000807686 -0.000081571 11 1 -0.000265976 -0.000118781 0.000053560 12 6 -0.000598927 0.001508828 -0.000016336 13 1 -0.000059766 -0.000426982 -0.000000106 14 6 -0.000167947 -0.000492176 0.000013495 15 1 0.000071429 0.000092266 -0.000668782 16 1 0.000048683 0.000083601 0.000654525 17 6 0.000121122 -0.000449000 -0.000017706 18 1 -0.000069621 0.000088133 0.000667342 19 1 -0.000044826 0.000084846 -0.000654041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508828 RMS 0.000494409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291100 RMS 0.000299013 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.57D-04 DEPred=-1.38D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 1.4270D+00 1.0404D-01 Trust test= 1.14D+00 RLast= 3.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01689 0.02002 0.02085 0.02118 Eigenvalues --- 0.02136 0.02188 0.02225 0.02240 0.04411 Eigenvalues --- 0.05681 0.06849 0.07628 0.08034 0.09074 Eigenvalues --- 0.09183 0.09598 0.09898 0.11571 0.12375 Eigenvalues --- 0.12394 0.14907 0.15397 0.15986 0.16000 Eigenvalues --- 0.16003 0.21801 0.22000 0.22611 0.24106 Eigenvalues --- 0.24664 0.28085 0.35313 0.37028 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37317 0.38763 0.41935 0.44741 0.46437 Eigenvalues --- 0.47664 0.49040 0.65623 0.80191 1.05454 Eigenvalues --- 1.11900 RFO step: Lambda=-3.03691694D-05 EMin= 1.61837019D-02 Quartic linear search produced a step of 0.16393. Iteration 1 RMS(Cart)= 0.00149120 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73575 -0.00129 -0.00146 -0.00075 -0.00221 2.73353 R2 2.73575 -0.00129 -0.00146 -0.00076 -0.00221 2.73354 R3 3.36248 0.00018 0.00143 -0.00071 0.00073 3.36321 R4 3.36219 0.00024 0.00145 -0.00066 0.00079 3.36297 R5 2.68265 -0.00001 0.00076 -0.00020 0.00056 2.68321 R6 2.63128 0.00004 0.00068 -0.00013 0.00055 2.63183 R7 2.81560 0.00042 0.00071 0.00063 0.00134 2.81694 R8 2.63130 0.00003 0.00068 -0.00014 0.00054 2.63184 R9 2.81564 0.00041 0.00070 0.00062 0.00132 2.81697 R10 2.05686 -0.00007 -0.00009 -0.00018 -0.00027 2.05660 R11 2.65306 -0.00082 0.00030 -0.00222 -0.00192 2.65114 R12 2.05935 -0.00024 -0.00005 -0.00072 -0.00077 2.05858 R13 2.63685 -0.00041 0.00099 -0.00152 -0.00053 2.63633 R14 2.05928 -0.00024 -0.00007 -0.00069 -0.00076 2.05853 R15 2.65341 -0.00092 0.00025 -0.00243 -0.00219 2.65122 R16 2.05679 -0.00006 -0.00010 -0.00015 -0.00025 2.05655 R17 2.09564 0.00056 -0.00002 0.00150 0.00148 2.09712 R18 2.09572 0.00053 -0.00003 0.00144 0.00140 2.09712 R19 2.09568 0.00056 -0.00003 0.00150 0.00147 2.09715 R20 2.09575 0.00053 -0.00004 0.00143 0.00139 2.09714 A1 2.08108 -0.00060 0.00006 -0.00441 -0.00435 2.07673 A2 1.90643 0.00025 0.00002 0.00150 0.00152 1.90795 A3 1.90654 0.00024 0.00000 0.00142 0.00142 1.90796 A4 1.90651 0.00024 0.00000 0.00142 0.00141 1.90792 A5 1.90647 0.00025 0.00002 0.00149 0.00151 1.90798 A6 1.72288 -0.00033 -0.00013 -0.00071 -0.00084 1.72204 A7 2.09717 -0.00016 -0.00013 -0.00044 -0.00057 2.09660 A8 2.01498 -0.00015 0.00010 -0.00058 -0.00048 2.01451 A9 2.17103 0.00031 0.00002 0.00102 0.00105 2.17208 A10 2.09725 -0.00018 -0.00014 -0.00049 -0.00063 2.09662 A11 2.01499 -0.00015 0.00011 -0.00058 -0.00046 2.01452 A12 2.17094 0.00032 0.00003 0.00107 0.00110 2.17204 A13 2.10658 -0.00046 -0.00134 -0.00247 -0.00382 2.10276 A14 2.08361 0.00004 0.00022 0.00014 0.00036 2.08397 A15 2.09300 0.00042 0.00112 0.00233 0.00345 2.09645 A16 2.08564 -0.00005 0.00020 -0.00012 0.00008 2.08572 A17 2.10240 0.00012 -0.00009 0.00030 0.00021 2.10261 A18 2.09514 -0.00007 -0.00011 -0.00018 -0.00029 2.09485 A19 2.09668 -0.00024 -0.00040 -0.00116 -0.00156 2.09512 A20 2.10238 0.00012 -0.00009 0.00032 0.00022 2.10260 A21 2.08412 0.00011 0.00049 0.00085 0.00134 2.08546 A22 2.08356 0.00006 0.00023 0.00018 0.00041 2.08397 A23 2.10663 -0.00047 -0.00133 -0.00250 -0.00382 2.10281 A24 2.09300 0.00041 0.00109 0.00232 0.00341 2.09641 A25 1.83593 0.00032 -0.00004 0.00094 0.00090 1.83683 A26 1.96046 -0.00011 -0.00082 -0.00026 -0.00108 1.95938 A27 1.96061 -0.00011 -0.00078 -0.00033 -0.00111 1.95950 A28 1.95018 -0.00020 0.00056 -0.00164 -0.00108 1.94910 A29 1.95016 -0.00020 0.00060 -0.00156 -0.00096 1.94920 A30 1.81018 0.00027 0.00049 0.00270 0.00318 1.81336 A31 1.83599 0.00031 -0.00005 0.00093 0.00088 1.83687 A32 1.96051 -0.00010 -0.00082 -0.00026 -0.00108 1.95943 A33 1.96068 -0.00011 -0.00078 -0.00036 -0.00114 1.95954 A34 1.95009 -0.00020 0.00057 -0.00162 -0.00105 1.94904 A35 1.95015 -0.00020 0.00061 -0.00156 -0.00096 1.94919 A36 1.81010 0.00027 0.00049 0.00271 0.00320 1.81331 D1 -1.98927 -0.00020 0.00002 -0.00180 -0.00177 -1.99104 D2 2.16880 -0.00010 -0.00017 -0.00025 -0.00042 2.16838 D3 0.13591 -0.00030 0.00028 -0.00328 -0.00300 0.13291 D4 1.98947 0.00020 -0.00007 0.00172 0.00166 1.99113 D5 -0.13565 0.00031 -0.00026 0.00327 0.00301 -0.13264 D6 -2.16853 0.00010 0.00019 0.00024 0.00043 -2.16811 D7 0.00013 0.00000 -0.00003 -0.00006 -0.00009 0.00004 D8 -2.12499 0.00010 -0.00022 0.00148 0.00126 -2.12373 D9 2.12531 -0.00010 0.00023 -0.00155 -0.00132 2.12399 D10 1.98942 0.00021 -0.00007 0.00174 0.00167 1.99109 D11 -0.13565 0.00031 -0.00026 0.00326 0.00300 -0.13265 D12 -2.16853 0.00010 0.00019 0.00023 0.00042 -2.16811 D13 -1.98926 -0.00020 0.00002 -0.00179 -0.00176 -1.99103 D14 2.16885 -0.00010 -0.00016 -0.00027 -0.00043 2.16842 D15 0.13598 -0.00030 0.00028 -0.00330 -0.00302 0.13296 D16 0.00011 0.00000 -0.00003 -0.00006 -0.00009 0.00002 D17 -2.12496 0.00010 -0.00022 0.00146 0.00124 -2.12372 D18 2.12535 -0.00010 0.00023 -0.00157 -0.00134 2.12401 D19 0.00011 0.00000 -0.00029 0.00001 -0.00028 -0.00017 D20 -3.14118 -0.00001 -0.00020 -0.00021 -0.00041 -3.14159 D21 -3.14141 0.00000 -0.00021 -0.00003 -0.00024 3.14154 D22 0.00049 -0.00001 -0.00012 -0.00025 -0.00037 0.00012 D23 -0.00014 0.00000 -0.00005 0.00010 0.00005 -0.00010 D24 -3.14158 -0.00001 -0.00029 -0.00007 -0.00036 3.14125 D25 3.14137 0.00000 -0.00014 0.00014 0.00000 3.14137 D26 -0.00007 -0.00001 -0.00038 -0.00002 -0.00040 -0.00047 D27 -0.00037 0.00000 0.00009 0.00019 0.00027 -0.00009 D28 2.13142 -0.00004 -0.00062 -0.00046 -0.00108 2.13034 D29 -2.13232 0.00005 0.00072 0.00087 0.00160 -2.13073 D30 3.14131 0.00000 0.00017 0.00014 0.00031 -3.14157 D31 -1.01009 -0.00004 -0.00054 -0.00051 -0.00104 -1.01114 D32 1.00935 0.00005 0.00080 0.00083 0.00164 1.01099 D33 -3.14155 0.00000 -0.00005 -0.00015 -0.00020 3.14144 D34 -0.00014 0.00000 0.00011 0.00007 0.00018 0.00004 D35 -0.00029 0.00000 -0.00016 0.00010 -0.00005 -0.00034 D36 3.14112 0.00001 0.00001 0.00031 0.00032 3.14144 D37 -0.00035 0.00000 0.00009 0.00018 0.00027 -0.00008 D38 2.13148 -0.00004 -0.00062 -0.00046 -0.00108 2.13040 D39 -2.13243 0.00005 0.00073 0.00091 0.00164 -2.13078 D40 3.14156 0.00000 0.00018 -0.00005 0.00013 -3.14150 D41 -1.00979 -0.00004 -0.00053 -0.00069 -0.00122 -1.01101 D42 1.00949 0.00005 0.00082 0.00068 0.00150 1.01099 D43 -3.14072 -0.00001 0.00041 -0.00057 -0.00016 -3.14088 D44 0.00020 0.00000 0.00041 -0.00026 0.00015 0.00035 D45 0.00069 -0.00001 0.00058 -0.00036 0.00022 0.00090 D46 -3.14157 0.00001 0.00057 -0.00005 0.00053 -3.14105 D47 3.14024 0.00002 -0.00055 0.00093 0.00038 3.14062 D48 -0.00023 0.00000 -0.00076 0.00037 -0.00039 -0.00062 D49 -0.00203 0.00003 -0.00055 0.00124 0.00069 -0.00133 D50 3.14069 0.00001 -0.00076 0.00069 -0.00007 3.14061 D51 0.00020 0.00000 0.00057 -0.00029 0.00028 0.00049 D52 -3.14154 0.00001 0.00081 -0.00013 0.00069 -3.14086 D53 -3.14027 -0.00002 0.00036 -0.00084 -0.00048 -3.14075 D54 0.00116 -0.00002 0.00060 -0.00068 -0.00008 0.00109 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.005411 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-1.836316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946319 -2.416304 -0.001526 2 8 0 -4.948523 -3.151997 1.243939 3 8 0 -4.942182 -3.149202 -1.248634 4 6 0 -4.239552 0.090678 0.003119 5 6 0 -5.659441 0.088828 -0.000559 6 6 0 -6.360050 1.292484 -0.000882 7 1 0 -7.448338 1.297749 -0.003838 8 6 0 -5.650233 2.502586 0.002406 9 1 0 -6.196591 3.445019 0.002831 10 6 0 -4.255152 2.504430 0.005550 11 1 0 -3.711053 3.448136 0.007173 12 6 0 -3.542123 1.296167 0.006218 13 1 0 -2.453880 1.304345 0.009366 14 6 0 -3.597864 -1.254796 0.003185 15 1 0 -2.925077 -1.388082 -0.869243 16 1 0 -2.929268 -1.390108 0.878520 17 6 0 -6.297642 -1.258317 -0.003647 18 1 0 -6.970122 -1.395221 0.868479 19 1 0 -6.965936 -1.393364 -0.879268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446524 0.000000 3 O 1.446525 2.492582 0.000000 4 C 2.604707 3.543615 3.543642 0.000000 5 C 2.604656 3.543604 3.543585 1.419895 0.000000 6 C 3.969098 4.826530 4.826573 2.437389 1.392709 7 H 4.478202 5.254166 5.254113 3.428320 2.159086 8 C 4.969002 5.831646 5.831736 2.794158 2.413777 9 H 5.993188 6.827784 6.828137 3.883504 3.398905 10 C 4.969042 5.831769 5.831684 2.413804 2.794136 11 H 5.993130 6.828080 6.827708 3.398802 3.883455 12 C 3.969164 4.826600 4.826605 1.392702 2.437365 13 H 4.478347 5.254178 5.254359 2.159085 3.428294 14 C 1.779734 2.638772 2.638752 1.490659 2.460781 15 H 2.428084 3.416323 2.704477 2.162312 3.226860 16 H 2.428179 2.704657 3.416287 2.162383 3.227055 17 C 1.779610 2.638677 2.638694 2.460806 1.490675 18 H 2.428024 2.704458 3.416307 3.226880 2.162294 19 H 2.428104 3.416248 2.704622 3.227098 2.162395 6 7 8 9 10 6 C 0.000000 7 H 1.088305 0.000000 8 C 1.402925 2.164452 0.000000 9 H 2.158736 2.485495 1.089352 0.000000 10 C 2.428879 3.413591 1.395086 2.157289 0.000000 11 H 3.415273 4.311796 2.157431 2.485543 1.089325 12 C 2.817938 3.906228 2.428907 3.415227 1.402965 13 H 3.906202 4.994480 3.413576 4.311660 2.164440 14 C 3.757436 4.619707 4.281371 5.370442 3.816257 15 H 4.442806 5.331277 4.829446 5.901032 4.205474 16 H 4.442963 5.331522 4.829523 5.900905 4.205648 17 C 2.551566 2.803137 3.816224 4.704426 4.281368 18 H 2.889937 2.870838 4.205364 4.977511 4.829388 19 H 2.890058 2.870745 4.205574 4.977945 4.829498 11 12 13 14 15 11 H 0.000000 12 C 2.158590 0.000000 13 H 2.485223 1.088278 0.000000 14 C 4.704296 2.551574 2.803202 0.000000 15 H 4.977437 2.890047 2.871087 1.109747 0.000000 16 H 4.977856 2.890082 2.870801 1.109749 1.747769 17 C 5.370406 3.757442 4.619730 2.699789 3.484292 18 H 5.900974 4.442774 5.331245 3.484333 4.402513 19 H 5.900862 4.442990 5.331599 3.484514 4.040876 16 17 18 19 16 H 0.000000 17 C 3.484470 0.000000 18 H 4.040870 1.109764 0.000000 19 H 4.402786 1.109760 1.747753 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 16 0 1.807560 -0.000019 -0.000001 2 8 0 2.541851 -0.000083 1.246293 3 8 0 2.541863 0.000086 -1.246289 4 6 0 -0.698512 0.709980 0.000072 5 6 0 -0.698488 -0.709915 -0.000089 6 6 0 -1.903044 -1.408975 -0.000032 7 1 0 -1.909708 -2.497259 -0.000299 8 6 0 -3.112233 -0.697596 0.000136 9 1 0 -4.055369 -1.242739 0.000853 10 6 0 -3.112283 0.697489 -0.000176 11 1 0 -4.055289 1.242803 -0.000963 12 6 0 -1.903104 1.408964 0.000086 13 1 0 -1.909883 2.497221 0.000531 14 6 0 0.647787 1.349936 0.000063 15 1 0 0.782919 2.020388 -0.873877 16 1 0 0.782978 2.020524 0.873892 17 6 0 0.647837 -1.349853 -0.000080 18 1 0 0.782895 -2.020346 0.873862 19 1 0 0.783006 -2.020488 -0.873891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5261615 0.6759917 0.6001154 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9508490116 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000004 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641406683 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036567 0.000334107 -0.000000151 2 8 0.000000067 -0.000132552 -0.000218785 3 8 -0.000001020 -0.000133019 0.000218990 4 6 -0.000155354 -0.000275875 -0.000000095 5 6 0.000149761 -0.000274113 0.000000660 6 6 0.000077943 0.000313214 -0.000005627 7 1 -0.000056648 -0.000087557 0.000012856 8 6 -0.000333812 -0.000156156 0.000013248 9 1 -0.000009222 0.000041457 -0.000027631 10 6 0.000370695 -0.000214662 -0.000013706 11 1 -0.000008602 0.000064780 0.000029241 12 6 -0.000106245 0.000334262 0.000006807 13 1 0.000068881 -0.000091161 -0.000017949 14 6 -0.000108681 -0.000133526 -0.000000645 15 1 -0.000074122 0.000128158 -0.000197165 16 1 -0.000085608 0.000127811 0.000195201 17 6 0.000072363 -0.000100689 0.000004448 18 1 0.000076064 0.000125877 0.000195787 19 1 0.000086973 0.000129643 -0.000195488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370695 RMS 0.000151661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281586 RMS 0.000085911 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.22D-05 DEPred=-1.84D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.4270D+00 4.5243D-02 Trust test= 1.21D+00 RLast= 1.51D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02121 Eigenvalues --- 0.02136 0.02187 0.02224 0.02240 0.04411 Eigenvalues --- 0.05684 0.06704 0.06852 0.08037 0.08380 Eigenvalues --- 0.09071 0.09598 0.09899 0.11607 0.12372 Eigenvalues --- 0.12393 0.14290 0.15396 0.15996 0.16000 Eigenvalues --- 0.16006 0.21428 0.22000 0.22586 0.24108 Eigenvalues --- 0.24664 0.27795 0.35314 0.36937 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37268 Eigenvalues --- 0.37446 0.38132 0.41932 0.45340 0.47263 Eigenvalues --- 0.47663 0.55060 0.67829 0.80251 1.05454 Eigenvalues --- 1.11900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.90361981D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26363 -0.26363 Iteration 1 RMS(Cart)= 0.00080720 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73353 -0.00012 -0.00058 0.00025 -0.00033 2.73321 R2 2.73354 -0.00012 -0.00058 0.00025 -0.00033 2.73321 R3 3.36321 -0.00011 0.00019 -0.00056 -0.00037 3.36284 R4 3.36297 -0.00006 0.00021 -0.00052 -0.00031 3.36266 R5 2.68321 -0.00028 0.00015 -0.00062 -0.00047 2.68274 R6 2.63183 0.00011 0.00014 0.00026 0.00040 2.63223 R7 2.81694 -0.00023 0.00035 -0.00051 -0.00016 2.81678 R8 2.63184 0.00011 0.00014 0.00025 0.00039 2.63223 R9 2.81697 -0.00023 0.00035 -0.00052 -0.00017 2.81680 R10 2.05660 0.00006 -0.00007 0.00020 0.00013 2.05673 R11 2.65114 -0.00014 -0.00051 0.00001 -0.00049 2.65065 R12 2.05858 0.00004 -0.00020 0.00025 0.00004 2.05862 R13 2.63633 0.00028 -0.00014 0.00092 0.00078 2.63711 R14 2.05853 0.00005 -0.00020 0.00028 0.00008 2.05860 R15 2.65122 -0.00016 -0.00058 -0.00001 -0.00059 2.65063 R16 2.05655 0.00007 -0.00006 0.00023 0.00016 2.05671 R17 2.09712 0.00009 0.00039 0.00016 0.00055 2.09767 R18 2.09712 0.00009 0.00037 0.00015 0.00052 2.09764 R19 2.09715 0.00009 0.00039 0.00016 0.00054 2.09769 R20 2.09714 0.00009 0.00037 0.00015 0.00052 2.09766 A1 2.07673 -0.00020 -0.00115 -0.00104 -0.00219 2.07454 A2 1.90795 0.00010 0.00040 0.00038 0.00078 1.90872 A3 1.90796 0.00010 0.00037 0.00037 0.00074 1.90870 A4 1.90792 0.00010 0.00037 0.00037 0.00075 1.90867 A5 1.90798 0.00010 0.00040 0.00037 0.00077 1.90875 A6 1.72204 -0.00019 -0.00022 -0.00030 -0.00052 1.72152 A7 2.09660 0.00003 -0.00015 0.00017 0.00002 2.09661 A8 2.01451 -0.00001 -0.00013 -0.00008 -0.00020 2.01431 A9 2.17208 -0.00002 0.00028 -0.00009 0.00018 2.17226 A10 2.09662 0.00003 -0.00017 0.00016 0.00000 2.09662 A11 2.01452 -0.00002 -0.00012 -0.00009 -0.00021 2.01432 A12 2.17204 -0.00002 0.00029 -0.00008 0.00021 2.17225 A13 2.10276 -0.00009 -0.00101 -0.00016 -0.00117 2.10159 A14 2.08397 0.00000 0.00010 -0.00005 0.00005 2.08402 A15 2.09645 0.00009 0.00091 0.00021 0.00112 2.09758 A16 2.08572 0.00003 0.00002 0.00010 0.00012 2.08584 A17 2.10261 -0.00003 0.00005 -0.00012 -0.00006 2.10255 A18 2.09485 0.00000 -0.00008 0.00002 -0.00005 2.09480 A19 2.09512 -0.00002 -0.00041 -0.00002 -0.00043 2.09469 A20 2.10260 -0.00003 0.00006 -0.00011 -0.00006 2.10255 A21 2.08546 0.00006 0.00035 0.00014 0.00049 2.08595 A22 2.08397 0.00000 0.00011 -0.00005 0.00006 2.08403 A23 2.10281 -0.00010 -0.00101 -0.00019 -0.00120 2.10161 A24 2.09641 0.00009 0.00090 0.00024 0.00114 2.09755 A25 1.83683 0.00011 0.00024 0.00023 0.00047 1.83730 A26 1.95938 0.00000 -0.00028 0.00026 -0.00002 1.95935 A27 1.95950 -0.00001 -0.00029 0.00020 -0.00009 1.95941 A28 1.94910 -0.00012 -0.00029 -0.00091 -0.00120 1.94791 A29 1.94920 -0.00012 -0.00025 -0.00094 -0.00119 1.94801 A30 1.81336 0.00013 0.00084 0.00110 0.00194 1.81530 A31 1.83687 0.00010 0.00023 0.00023 0.00046 1.83734 A32 1.95943 0.00000 -0.00029 0.00025 -0.00004 1.95939 A33 1.95954 0.00000 -0.00030 0.00020 -0.00010 1.95944 A34 1.94904 -0.00012 -0.00028 -0.00089 -0.00117 1.94787 A35 1.94919 -0.00012 -0.00025 -0.00095 -0.00120 1.94799 A36 1.81331 0.00013 0.00084 0.00111 0.00195 1.81526 D1 -1.99104 -0.00006 -0.00047 -0.00039 -0.00086 -1.99190 D2 2.16838 0.00002 -0.00011 0.00043 0.00032 2.16870 D3 0.13291 -0.00014 -0.00079 -0.00127 -0.00206 0.13085 D4 1.99113 0.00006 0.00044 0.00040 0.00084 1.99196 D5 -0.13264 0.00014 0.00079 0.00122 0.00201 -0.13063 D6 -2.16811 -0.00002 0.00011 -0.00048 -0.00037 -2.16848 D7 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 D8 -2.12373 0.00008 0.00033 0.00082 0.00115 -2.12257 D9 2.12399 -0.00008 -0.00035 -0.00088 -0.00123 2.12276 D10 1.99109 0.00006 0.00044 0.00041 0.00085 1.99194 D11 -0.13265 0.00014 0.00079 0.00121 0.00201 -0.13064 D12 -2.16811 -0.00002 0.00011 -0.00048 -0.00037 -2.16848 D13 -1.99103 -0.00006 -0.00047 -0.00039 -0.00085 -1.99188 D14 2.16842 0.00002 -0.00011 0.00042 0.00030 2.16872 D15 0.13296 -0.00014 -0.00080 -0.00128 -0.00208 0.13088 D16 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 D17 -2.12372 0.00008 0.00033 0.00081 0.00114 -2.12258 D18 2.12401 -0.00008 -0.00035 -0.00088 -0.00124 2.12277 D19 -0.00017 0.00000 -0.00007 0.00017 0.00010 -0.00007 D20 -3.14159 0.00000 -0.00011 0.00008 -0.00002 3.14158 D21 3.14154 0.00000 -0.00006 0.00012 0.00005 -3.14159 D22 0.00012 0.00000 -0.00010 0.00003 -0.00007 0.00005 D23 -0.00010 0.00000 0.00001 0.00004 0.00006 -0.00004 D24 3.14125 0.00000 -0.00009 0.00028 0.00019 3.14144 D25 3.14137 0.00000 0.00000 0.00010 0.00010 3.14148 D26 -0.00047 0.00001 -0.00011 0.00034 0.00023 -0.00023 D27 -0.00009 0.00000 0.00007 -0.00002 0.00005 -0.00004 D28 2.13034 0.00000 -0.00029 -0.00007 -0.00036 2.12997 D29 -2.13073 0.00001 0.00042 0.00013 0.00055 -2.13018 D30 -3.14157 0.00000 0.00008 -0.00008 0.00001 -3.14156 D31 -1.01114 0.00000 -0.00028 -0.00013 -0.00041 -1.01154 D32 1.01099 0.00001 0.00043 0.00007 0.00050 1.01149 D33 3.14144 0.00000 -0.00005 0.00013 0.00007 3.14151 D34 0.00004 0.00000 0.00005 -0.00007 -0.00003 0.00001 D35 -0.00034 0.00000 -0.00001 0.00022 0.00020 -0.00014 D36 3.14144 0.00000 0.00009 0.00002 0.00010 3.14155 D37 -0.00008 0.00000 0.00007 -0.00003 0.00005 -0.00004 D38 2.13040 0.00000 -0.00029 -0.00009 -0.00037 2.13003 D39 -2.13078 0.00001 0.00043 0.00013 0.00056 -2.13022 D40 -3.14150 0.00000 0.00003 -0.00011 -0.00008 -3.14157 D41 -1.01101 -0.00001 -0.00032 -0.00017 -0.00050 -1.01151 D42 1.01099 0.00001 0.00040 0.00004 0.00044 1.01143 D43 -3.14088 -0.00001 -0.00004 -0.00043 -0.00047 -3.14135 D44 0.00035 0.00000 0.00004 -0.00023 -0.00019 0.00016 D45 0.00090 -0.00001 0.00006 -0.00063 -0.00057 0.00033 D46 -3.14105 -0.00001 0.00014 -0.00043 -0.00029 -3.14134 D47 3.14062 0.00001 0.00010 0.00054 0.00064 3.14125 D48 -0.00062 0.00001 -0.00010 0.00045 0.00035 -0.00027 D49 -0.00133 0.00002 0.00018 0.00073 0.00091 -0.00042 D50 3.14061 0.00001 -0.00002 0.00064 0.00062 3.14124 D51 0.00049 -0.00001 0.00008 -0.00035 -0.00028 0.00021 D52 -3.14086 -0.00001 0.00018 -0.00059 -0.00041 -3.14127 D53 -3.14075 -0.00001 -0.00013 -0.00044 -0.00056 -3.14132 D54 0.00109 -0.00001 -0.00002 -0.00067 -0.00069 0.00039 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002791 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-2.675426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946314 -2.416489 -0.001525 2 8 0 -4.948510 -3.153474 1.242974 3 8 0 -4.942195 -3.150648 -1.247689 4 6 0 -4.239682 0.090774 0.003099 5 6 0 -5.659322 0.088933 -0.000488 6 6 0 -6.360023 1.292774 -0.000861 7 1 0 -7.448384 1.296778 -0.003680 8 6 0 -5.650381 2.502677 0.002320 9 1 0 -6.196672 3.445174 0.002263 10 6 0 -4.254886 2.504484 0.005642 11 1 0 -3.711151 3.448446 0.007781 12 6 0 -3.542116 1.296430 0.006174 13 1 0 -2.453776 1.303276 0.009076 14 6 0 -3.598309 -1.254757 0.003158 15 1 0 -2.926008 -1.387149 -0.870151 16 1 0 -2.930247 -1.389206 0.879382 17 6 0 -6.297211 -1.258261 -0.003590 18 1 0 -6.969202 -1.394311 0.869412 19 1 0 -6.964959 -1.392420 -0.880110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446350 0.000000 3 O 1.446351 2.490672 0.000000 4 C 2.604941 3.544696 3.544688 0.000000 5 C 2.604904 3.544666 3.544668 1.419646 0.000000 6 C 3.969535 4.827900 4.827921 2.437349 1.392916 7 H 4.477578 5.254356 5.254345 3.427865 2.158620 8 C 4.969298 5.832999 5.833021 2.794163 2.413762 9 H 5.993539 6.829306 6.829419 3.883531 3.398986 10 C 4.969316 5.833060 5.832988 2.413759 2.794166 11 H 5.993595 6.829502 6.829327 3.399018 3.883525 12 C 3.969584 4.827966 4.827929 1.392916 2.437346 13 H 4.477668 5.254409 5.254439 2.158624 3.427863 14 C 1.779540 2.639187 2.639138 1.490575 2.460344 15 H 2.428104 3.416975 2.705083 2.161611 3.225855 16 H 2.428134 2.705222 3.416876 2.161674 3.225976 17 C 1.779444 2.639081 2.639125 2.460359 1.490585 18 H 2.428056 2.705069 3.416957 3.225873 2.161602 19 H 2.428076 3.416849 2.705190 3.225997 2.161673 6 7 8 9 10 6 C 0.000000 7 H 1.088372 0.000000 8 C 1.402664 2.164958 0.000000 9 H 2.158592 2.486449 1.089374 0.000000 10 C 2.428968 3.414246 1.395501 2.157648 0.000000 11 H 3.415190 4.312392 2.157574 2.485530 1.089365 12 C 2.817918 3.906281 2.428956 3.415228 1.402653 13 H 3.906274 4.994629 3.414219 4.312429 2.164927 14 C 3.757259 4.618815 4.281274 5.370367 3.816149 15 H 4.441859 5.329739 4.828474 5.899974 4.204489 16 H 4.441983 5.329904 4.828573 5.900009 4.204630 17 C 2.551810 2.802395 3.816159 4.704513 4.281287 18 H 2.889447 2.869471 4.204480 4.976883 4.828479 19 H 2.889515 2.869428 4.204590 4.977064 4.828552 11 12 13 14 15 11 H 0.000000 12 C 2.158644 0.000000 13 H 2.486513 1.088366 0.000000 14 C 4.704558 2.551808 2.802414 0.000000 15 H 4.976965 2.889486 2.869569 1.110039 0.000000 16 H 4.977185 2.889553 2.869480 1.110024 1.749540 17 C 5.370375 3.757271 4.618833 2.698913 3.483181 18 H 5.899966 4.441867 5.329749 3.483216 4.401540 19 H 5.899966 4.441989 5.329934 3.483309 4.038966 16 17 18 19 16 H 0.000000 17 C 3.483279 0.000000 18 H 4.038971 1.110051 0.000000 19 H 4.401673 1.110033 1.749528 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 16 0 1.807538 -0.000014 -0.000004 2 8 0 2.543123 -0.000083 1.245325 3 8 0 2.543100 0.000091 -1.245347 4 6 0 -0.698819 0.709839 0.000058 5 6 0 -0.698797 -0.709807 -0.000027 6 6 0 -1.903535 -1.408964 -0.000027 7 1 0 -1.908933 -2.497323 -0.000167 8 6 0 -3.112528 -0.697767 0.000043 9 1 0 -4.055726 -1.242848 0.000272 10 6 0 -3.112548 0.697733 -0.000078 11 1 0 -4.055812 1.242681 -0.000342 12 6 0 -1.903581 1.408954 0.000056 13 1 0 -1.909033 2.497306 0.000267 14 6 0 0.647533 1.349486 0.000049 15 1 0 0.781768 2.019460 -0.874766 16 1 0 0.781857 2.019535 0.874774 17 6 0 0.647580 -1.349427 -0.000041 18 1 0 0.781788 -2.019436 0.874767 19 1 0 0.781865 -2.019506 -0.874760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275638 0.6757987 0.5999428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9484503427 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 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) = -0.101644582387 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028589 0.000157909 0.000000085 2 8 0.000001086 -0.000043593 0.000080361 3 8 -0.000002010 -0.000043620 -0.000080332 4 6 -0.000228663 -0.000166778 -0.000000165 5 6 0.000228081 -0.000164438 -0.000002227 6 6 0.000024431 0.000128086 -0.000002760 7 1 -0.000028823 0.000020133 0.000005909 8 6 -0.000140857 -0.000120074 -0.000000300 9 1 0.000016087 0.000032236 -0.000008846 10 6 0.000119390 -0.000106426 0.000001311 11 1 -0.000003814 0.000030490 0.000008863 12 6 -0.000019656 0.000128217 0.000004099 13 1 0.000033160 0.000017534 -0.000007979 14 6 0.000104030 -0.000062177 -0.000004694 15 1 -0.000079986 0.000056181 -0.000010852 16 1 -0.000081925 0.000059032 0.000014783 17 6 -0.000133520 -0.000037651 0.000007707 18 1 0.000081685 0.000055406 0.000009900 19 1 0.000082717 0.000059534 -0.000014864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228663 RMS 0.000081113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182473 RMS 0.000038256 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 3 4 5 6 7 8 9 DE= -3.18D-06 DEPred=-2.68D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 1.4270D+00 2.3529D-02 Trust test= 1.19D+00 RLast= 7.84D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02098 Eigenvalues --- 0.02136 0.02187 0.02224 0.02240 0.04411 Eigenvalues --- 0.05421 0.05696 0.06856 0.08043 0.08345 Eigenvalues --- 0.09068 0.09599 0.09897 0.12021 0.12370 Eigenvalues --- 0.12392 0.14675 0.15395 0.16000 0.16002 Eigenvalues --- 0.16196 0.21817 0.22000 0.22701 0.24110 Eigenvalues --- 0.24665 0.27699 0.35315 0.36628 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37310 Eigenvalues --- 0.37430 0.38374 0.41933 0.44600 0.47657 Eigenvalues --- 0.47853 0.51607 0.68067 0.81927 1.05454 Eigenvalues --- 1.11888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.97215732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35777 -0.43040 0.07264 Iteration 1 RMS(Cart)= 0.00027213 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73321 0.00009 0.00004 0.00001 0.00005 2.73326 R2 2.73321 0.00009 0.00004 0.00001 0.00005 2.73326 R3 3.36284 -0.00005 -0.00018 0.00010 -0.00009 3.36276 R4 3.36266 -0.00002 -0.00017 0.00013 -0.00004 3.36262 R5 2.68274 -0.00018 -0.00021 -0.00031 -0.00052 2.68223 R6 2.63223 0.00009 0.00010 0.00023 0.00034 2.63257 R7 2.81678 -0.00010 -0.00015 0.00000 -0.00016 2.81662 R8 2.63223 0.00009 0.00010 0.00023 0.00033 2.63256 R9 2.81680 -0.00010 -0.00016 -0.00001 -0.00016 2.81663 R10 2.05673 0.00003 0.00006 0.00003 0.00010 2.05682 R11 2.65065 -0.00011 -0.00004 -0.00032 -0.00036 2.65029 R12 2.05862 0.00002 0.00007 -0.00002 0.00005 2.05867 R13 2.63711 0.00006 0.00032 -0.00009 0.00023 2.63735 R14 2.05860 0.00002 0.00008 -0.00001 0.00007 2.05867 R15 2.65063 -0.00010 -0.00005 -0.00030 -0.00035 2.65027 R16 2.05671 0.00003 0.00008 0.00004 0.00012 2.05683 R17 2.09767 -0.00005 0.00009 -0.00013 -0.00004 2.09763 R18 2.09764 -0.00004 0.00008 -0.00012 -0.00004 2.09760 R19 2.09769 -0.00005 0.00009 -0.00014 -0.00005 2.09764 R20 2.09766 -0.00005 0.00008 -0.00012 -0.00004 2.09762 A1 2.07454 0.00000 -0.00047 0.00019 -0.00028 2.07427 A2 1.90872 0.00001 0.00017 -0.00007 0.00010 1.90882 A3 1.90870 0.00001 0.00016 -0.00007 0.00010 1.90879 A4 1.90867 0.00001 0.00016 -0.00006 0.00010 1.90877 A5 1.90875 0.00001 0.00017 -0.00007 0.00009 1.90884 A6 1.72152 -0.00003 -0.00013 0.00005 -0.00007 1.72145 A7 2.09661 0.00001 0.00005 -0.00003 0.00002 2.09664 A8 2.01431 0.00003 -0.00004 0.00012 0.00008 2.01439 A9 2.17226 -0.00004 -0.00001 -0.00009 -0.00010 2.17216 A10 2.09662 0.00001 0.00004 -0.00002 0.00002 2.09664 A11 2.01432 0.00003 -0.00004 0.00011 0.00007 2.01439 A12 2.17225 -0.00004 0.00000 -0.00009 -0.00009 2.17216 A13 2.10159 0.00002 -0.00014 0.00013 -0.00001 2.10158 A14 2.08402 -0.00001 -0.00001 -0.00002 -0.00003 2.08399 A15 2.09758 -0.00002 0.00015 -0.00011 0.00004 2.09761 A16 2.08584 0.00003 0.00004 0.00022 0.00026 2.08609 A17 2.10255 0.00000 -0.00004 0.00005 0.00001 2.10256 A18 2.09480 -0.00003 0.00000 -0.00027 -0.00026 2.09454 A19 2.09469 -0.00002 -0.00004 -0.00019 -0.00023 2.09446 A20 2.10255 0.00000 -0.00004 0.00005 0.00001 2.10256 A21 2.08595 0.00002 0.00008 0.00014 0.00022 2.08617 A22 2.08403 -0.00001 -0.00001 -0.00002 -0.00003 2.08399 A23 2.10161 0.00002 -0.00015 0.00012 -0.00003 2.10158 A24 2.09755 -0.00001 0.00016 -0.00010 0.00006 2.09761 A25 1.83730 -0.00001 0.00010 -0.00014 -0.00004 1.83726 A26 1.95935 0.00001 0.00007 -0.00002 0.00005 1.95940 A27 1.95941 0.00001 0.00005 -0.00003 0.00002 1.95943 A28 1.94791 -0.00003 -0.00035 -0.00012 -0.00047 1.94744 A29 1.94801 -0.00003 -0.00036 -0.00014 -0.00049 1.94752 A30 1.81530 0.00004 0.00046 0.00044 0.00090 1.81620 A31 1.83734 -0.00001 0.00010 -0.00015 -0.00004 1.83729 A32 1.95939 0.00001 0.00007 -0.00003 0.00003 1.95942 A33 1.95944 0.00001 0.00005 -0.00003 0.00002 1.95945 A34 1.94787 -0.00003 -0.00034 -0.00011 -0.00045 1.94742 A35 1.94799 -0.00003 -0.00036 -0.00014 -0.00050 1.94749 A36 1.81526 0.00004 0.00047 0.00044 0.00091 1.81617 D1 -1.99190 0.00000 -0.00018 0.00007 -0.00011 -1.99200 D2 2.16870 0.00004 0.00014 0.00032 0.00046 2.16916 D3 0.13085 -0.00003 -0.00052 -0.00021 -0.00073 0.13012 D4 1.99196 0.00000 0.00018 -0.00008 0.00010 1.99206 D5 -0.13063 0.00003 0.00050 0.00017 0.00067 -0.12996 D6 -2.16848 -0.00004 -0.00016 -0.00036 -0.00052 -2.16899 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.12257 0.00003 0.00032 0.00024 0.00057 -2.12201 D9 2.12276 -0.00004 -0.00034 -0.00028 -0.00062 2.12214 D10 1.99194 0.00000 0.00018 -0.00008 0.00011 1.99205 D11 -0.13064 0.00003 0.00050 0.00017 0.00067 -0.12997 D12 -2.16848 -0.00004 -0.00016 -0.00035 -0.00052 -2.16900 D13 -1.99188 0.00000 -0.00018 0.00007 -0.00011 -1.99199 D14 2.16872 0.00004 0.00014 0.00031 0.00045 2.16917 D15 0.13088 -0.00003 -0.00052 -0.00021 -0.00073 0.13015 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -2.12258 0.00003 0.00032 0.00025 0.00057 -2.12201 D18 2.12277 -0.00004 -0.00035 -0.00028 -0.00062 2.12215 D19 -0.00007 0.00000 0.00005 0.00001 0.00006 -0.00001 D20 3.14158 0.00000 0.00002 0.00002 0.00004 -3.14157 D21 -3.14159 0.00000 0.00004 -0.00001 0.00003 -3.14156 D22 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D23 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D24 3.14144 0.00000 0.00009 0.00003 0.00012 3.14156 D25 3.14148 0.00000 0.00004 0.00003 0.00006 3.14154 D26 -0.00023 0.00000 0.00011 0.00005 0.00016 -0.00007 D27 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D28 2.12997 -0.00001 -0.00005 -0.00018 -0.00023 2.12974 D29 -2.13018 0.00001 0.00008 0.00020 0.00028 -2.12990 D30 -3.14156 0.00000 -0.00002 -0.00001 -0.00004 3.14159 D31 -1.01154 -0.00001 -0.00007 -0.00020 -0.00027 -1.01181 D32 1.01149 0.00001 0.00006 0.00019 0.00025 1.01173 D33 3.14151 0.00000 0.00004 0.00003 0.00007 3.14158 D34 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 D35 -0.00014 0.00000 0.00008 0.00002 0.00010 -0.00004 D36 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D37 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D38 2.13003 -0.00001 -0.00005 -0.00020 -0.00025 2.12978 D39 -2.13022 0.00001 0.00008 0.00020 0.00029 -2.12994 D40 -3.14157 0.00000 -0.00004 0.00001 -0.00003 3.14158 D41 -1.01151 -0.00001 -0.00009 -0.00019 -0.00028 -1.01179 D42 1.01143 0.00001 0.00005 0.00021 0.00026 1.01168 D43 -3.14135 0.00000 -0.00016 -0.00006 -0.00022 -3.14157 D44 0.00016 0.00000 -0.00008 -0.00005 -0.00013 0.00002 D45 0.00033 0.00000 -0.00022 -0.00008 -0.00030 0.00004 D46 -3.14134 0.00000 -0.00014 -0.00007 -0.00021 -3.14155 D47 3.14125 0.00000 0.00020 0.00012 0.00032 3.14158 D48 -0.00027 0.00000 0.00015 0.00007 0.00023 -0.00005 D49 -0.00042 0.00000 0.00028 0.00013 0.00041 -0.00001 D50 3.14124 0.00000 0.00023 0.00008 0.00031 3.14155 D51 0.00021 0.00000 -0.00012 -0.00005 -0.00017 0.00004 D52 -3.14127 0.00000 -0.00020 -0.00007 -0.00026 -3.14153 D53 -3.14132 0.00000 -0.00017 -0.00010 -0.00027 -3.14158 D54 0.00039 0.00000 -0.00024 -0.00012 -0.00036 0.00003 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.535945D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4464 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4464 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.7795 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.7794 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4196 -DE/DX = -0.0002 ! ! R6 R(4,12) 1.3929 -DE/DX = 0.0001 ! ! R7 R(4,14) 1.4906 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.3929 -DE/DX = 0.0001 ! ! R9 R(5,17) 1.4906 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.0884 -DE/DX = 0.0 ! ! R11 R(6,8) 1.4027 -DE/DX = -0.0001 ! ! R12 R(8,9) 1.0894 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3955 -DE/DX = 0.0001 ! ! R14 R(10,11) 1.0894 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4027 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1101 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8625 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.3618 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.3603 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.3587 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.363 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6358 -DE/DX = 0.0 ! ! A7 A(5,4,12) 120.1272 -DE/DX = 0.0 ! ! A8 A(5,4,14) 115.4113 -DE/DX = 0.0 ! ! A9 A(12,4,14) 124.4615 -DE/DX = 0.0 ! ! A10 A(4,5,6) 120.1274 -DE/DX = 0.0 ! ! A11 A(4,5,17) 115.4118 -DE/DX = 0.0 ! ! A12 A(6,5,17) 124.4609 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.4124 -DE/DX = 0.0 ! ! A14 A(5,6,8) 119.4053 -DE/DX = 0.0 ! ! A15 A(7,6,8) 120.1823 -DE/DX = 0.0 ! ! A16 A(6,8,9) 119.5096 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.4672 -DE/DX = 0.0 ! ! A18 A(9,8,10) 120.0232 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.0169 -DE/DX = 0.0 ! ! A20 A(8,10,12) 120.467 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.5161 -DE/DX = 0.0 ! ! A22 A(4,12,10) 119.4059 -DE/DX = 0.0 ! ! A23 A(4,12,13) 120.4133 -DE/DX = 0.0 ! ! A24 A(10,12,13) 120.1808 -DE/DX = 0.0 ! ! A25 A(1,14,4) 105.2695 -DE/DX = 0.0 ! ! A26 A(1,14,15) 112.2627 -DE/DX = 0.0 ! ! A27 A(1,14,16) 112.2658 -DE/DX = 0.0 ! ! A28 A(4,14,15) 111.6069 -DE/DX = 0.0 ! ! A29 A(4,14,16) 111.6128 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.009 -DE/DX = 0.0 ! ! A31 A(1,17,5) 105.2716 -DE/DX = 0.0 ! ! A32 A(1,17,18) 112.2649 -DE/DX = 0.0 ! ! A33 A(1,17,19) 112.2675 -DE/DX = 0.0 ! ! A34 A(5,17,18) 111.6047 -DE/DX = 0.0 ! ! A35 A(5,17,19) 111.6115 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0065 -DE/DX = 0.0 ! ! D1 D(2,1,14,4) -114.1273 -DE/DX = 0.0 ! ! D2 D(2,1,14,15) 124.2573 -DE/DX = 0.0 ! ! D3 D(2,1,14,16) 7.4971 -DE/DX = 0.0 ! ! D4 D(3,1,14,4) 114.1311 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) -7.4843 -DE/DX = 0.0 ! ! D6 D(3,1,14,16) -124.2445 -DE/DX = 0.0 ! ! D7 D(17,1,14,4) 0.0008 -DE/DX = 0.0 ! ! D8 D(17,1,14,15) -121.6145 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) 121.6253 -DE/DX = 0.0 ! ! D10 D(2,1,17,5) 114.13 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -7.4853 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) -124.2449 -DE/DX = 0.0 ! ! D13 D(3,1,17,5) -114.1262 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) 124.2586 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) 7.4989 -DE/DX = 0.0 ! ! D16 D(14,1,17,5) 0.0007 -DE/DX = 0.0 ! ! D17 D(14,1,17,18) -121.6146 -DE/DX = 0.0 ! ! D18 D(14,1,17,19) 121.6258 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -0.004 -DE/DX = 0.0 ! ! D20 D(12,4,5,17) -180.001 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) -180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,17) 0.003 -DE/DX = 0.0 ! ! D23 D(5,4,12,10) -0.0023 -DE/DX = 0.0 ! ! D24 D(5,4,12,13) 179.9911 -DE/DX = 0.0 ! ! D25 D(14,4,12,10) 179.9933 -DE/DX = 0.0 ! ! D26 D(14,4,12,13) -0.0134 -DE/DX = 0.0 ! ! D27 D(5,4,14,1) -0.0023 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) 122.0386 -DE/DX = 0.0 ! ! D29 D(5,4,14,16) -122.0504 -DE/DX = 0.0 ! ! D30 D(12,4,14,1) 180.002 -DE/DX = 0.0 ! ! D31 D(12,4,14,15) -57.9572 -DE/DX = 0.0 ! ! D32 D(12,4,14,16) 57.9539 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 179.9954 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) 0.0007 -DE/DX = 0.0 ! ! D35 D(17,5,6,7) -0.0079 -DE/DX = 0.0 ! ! D36 D(17,5,6,8) 179.9974 -DE/DX = 0.0 ! ! D37 D(4,5,17,1) -0.0022 -DE/DX = 0.0 ! ! D38 D(4,5,17,18) 122.0415 -DE/DX = 0.0 ! ! D39 D(4,5,17,19) -122.0528 -DE/DX = 0.0 ! ! D40 D(6,5,17,1) 180.001 -DE/DX = 0.0 ! ! D41 D(6,5,17,18) -57.9554 -DE/DX = 0.0 ! ! D42 D(6,5,17,19) 57.9504 -DE/DX = 0.0 ! ! D43 D(5,6,8,9) -179.9862 -DE/DX = 0.0 ! ! D44 D(5,6,8,10) 0.009 -DE/DX = 0.0 ! ! D45 D(7,6,8,9) 0.0191 -DE/DX = 0.0 ! ! D46 D(7,6,8,10) -179.9857 -DE/DX = 0.0 ! ! D47 D(6,8,10,11) 179.9806 -DE/DX = 0.0 ! ! D48 D(6,8,10,12) -0.0155 -DE/DX = 0.0 ! ! D49 D(9,8,10,11) -0.0242 -DE/DX = 0.0 ! ! D50 D(9,8,10,12) 179.9797 -DE/DX = 0.0 ! ! D51 D(8,10,12,4) 0.012 -DE/DX = 0.0 ! ! D52 D(8,10,12,13) -179.9814 -DE/DX = 0.0 ! ! D53 D(11,10,12,4) -179.9841 -DE/DX = 0.0 ! ! D54 D(11,10,12,13) 0.0225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.946314 -2.416489 -0.001525 2 8 0 -4.948510 -3.153474 1.242974 3 8 0 -4.942195 -3.150648 -1.247689 4 6 0 -4.239682 0.090774 0.003099 5 6 0 -5.659322 0.088933 -0.000488 6 6 0 -6.360023 1.292774 -0.000861 7 1 0 -7.448384 1.296778 -0.003680 8 6 0 -5.650381 2.502677 0.002320 9 1 0 -6.196672 3.445174 0.002263 10 6 0 -4.254886 2.504484 0.005642 11 1 0 -3.711151 3.448446 0.007781 12 6 0 -3.542116 1.296430 0.006174 13 1 0 -2.453776 1.303276 0.009076 14 6 0 -3.598309 -1.254757 0.003158 15 1 0 -2.926008 -1.387149 -0.870151 16 1 0 -2.930247 -1.389206 0.879382 17 6 0 -6.297211 -1.258261 -0.003590 18 1 0 -6.969202 -1.394311 0.869412 19 1 0 -6.964959 -1.392420 -0.880110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446350 0.000000 3 O 1.446351 2.490672 0.000000 4 C 2.604941 3.544696 3.544688 0.000000 5 C 2.604904 3.544666 3.544668 1.419646 0.000000 6 C 3.969535 4.827900 4.827921 2.437349 1.392916 7 H 4.477578 5.254356 5.254345 3.427865 2.158620 8 C 4.969298 5.832999 5.833021 2.794163 2.413762 9 H 5.993539 6.829306 6.829419 3.883531 3.398986 10 C 4.969316 5.833060 5.832988 2.413759 2.794166 11 H 5.993595 6.829502 6.829327 3.399018 3.883525 12 C 3.969584 4.827966 4.827929 1.392916 2.437346 13 H 4.477668 5.254409 5.254439 2.158624 3.427863 14 C 1.779540 2.639187 2.639138 1.490575 2.460344 15 H 2.428104 3.416975 2.705083 2.161611 3.225855 16 H 2.428134 2.705222 3.416876 2.161674 3.225976 17 C 1.779444 2.639081 2.639125 2.460359 1.490585 18 H 2.428056 2.705069 3.416957 3.225873 2.161602 19 H 2.428076 3.416849 2.705190 3.225997 2.161673 6 7 8 9 10 6 C 0.000000 7 H 1.088372 0.000000 8 C 1.402664 2.164958 0.000000 9 H 2.158592 2.486449 1.089374 0.000000 10 C 2.428968 3.414246 1.395501 2.157648 0.000000 11 H 3.415190 4.312392 2.157574 2.485530 1.089365 12 C 2.817918 3.906281 2.428956 3.415228 1.402653 13 H 3.906274 4.994629 3.414219 4.312429 2.164927 14 C 3.757259 4.618815 4.281274 5.370367 3.816149 15 H 4.441859 5.329739 4.828474 5.899974 4.204489 16 H 4.441983 5.329904 4.828573 5.900009 4.204630 17 C 2.551810 2.802395 3.816159 4.704513 4.281287 18 H 2.889447 2.869471 4.204480 4.976883 4.828479 19 H 2.889515 2.869428 4.204590 4.977064 4.828552 11 12 13 14 15 11 H 0.000000 12 C 2.158644 0.000000 13 H 2.486513 1.088366 0.000000 14 C 4.704558 2.551808 2.802414 0.000000 15 H 4.976965 2.889486 2.869569 1.110039 0.000000 16 H 4.977185 2.889553 2.869480 1.110024 1.749540 17 C 5.370375 3.757271 4.618833 2.698913 3.483181 18 H 5.899966 4.441867 5.329749 3.483216 4.401540 19 H 5.899966 4.441989 5.329934 3.483309 4.038966 16 17 18 19 16 H 0.000000 17 C 3.483279 0.000000 18 H 4.038971 1.110051 0.000000 19 H 4.401673 1.110033 1.749528 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 16 0 1.807538 -0.000014 -0.000004 2 8 0 2.543123 -0.000083 1.245325 3 8 0 2.543100 0.000091 -1.245347 4 6 0 -0.698819 0.709839 0.000058 5 6 0 -0.698797 -0.709807 -0.000027 6 6 0 -1.903535 -1.408964 -0.000027 7 1 0 -1.908933 -2.497323 -0.000167 8 6 0 -3.112528 -0.697767 0.000043 9 1 0 -4.055726 -1.242848 0.000272 10 6 0 -3.112548 0.697733 -0.000078 11 1 0 -4.055812 1.242681 -0.000342 12 6 0 -1.903581 1.408954 0.000056 13 1 0 -1.909033 2.497306 0.000267 14 6 0 0.647533 1.349486 0.000049 15 1 0 0.781768 2.019460 -0.874766 16 1 0 0.781857 2.019535 0.874774 17 6 0 0.647580 -1.349427 -0.000041 18 1 0 0.781788 -2.019436 0.874767 19 1 0 0.781865 -2.019506 -0.874760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275638 0.6757987 0.5999428 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11930 -1.04474 -1.03169 -0.99813 Alpha occ. eigenvalues -- -0.91458 -0.89285 -0.79305 -0.76064 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59845 -0.59561 -0.59533 -0.55560 Alpha occ. eigenvalues -- -0.54841 -0.53904 -0.53417 -0.52356 -0.52250 Alpha occ. eigenvalues -- -0.48030 -0.47605 -0.45927 -0.43304 -0.42818 Alpha occ. eigenvalues -- -0.42114 -0.40655 -0.37284 -0.36098 Alpha virt. eigenvalues -- -0.00752 -0.00744 0.02412 0.07693 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12249 0.13358 0.13879 0.14554 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16482 0.16955 0.17228 Alpha virt. eigenvalues -- 0.17721 0.18795 0.19788 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32228 0.32737 Alpha virt. eigenvalues -- 0.32967 0.34542 0.36212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555425 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924205 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924205 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956758 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.956771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169786 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842488 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137187 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137177 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848867 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842487 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797244 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772879 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797272 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772860 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772865 Mulliken charges: 1 1 S 2.444575 2 O -0.924205 3 O -0.924205 4 C 0.043242 5 C 0.043229 6 C -0.169786 7 H 0.157512 8 C -0.137187 9 H 0.151133 10 C -0.137177 11 H 0.151133 12 C -0.169783 13 H 0.157513 14 C -0.797244 15 H 0.227126 16 H 0.227121 17 C -0.797272 18 H 0.227140 19 H 0.227135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444575 2 O -0.924205 3 O -0.924205 4 C 0.043242 5 C 0.043229 6 C -0.012274 8 C 0.013946 10 C 0.013956 12 C -0.012270 14 C -0.342997 17 C -0.342997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5775 Y= -0.0005 Z= 0.0001 Tot= 5.5775 N-N= 3.409484503427D+02 E-N=-6.097398805683D+02 KE=-3.445620347380D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8O2S1|JS6815|15-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-4.9463142213,-2.4164891698,-0.0015253251|O,-4.94 85096367,-3.1534735418,1.2429740453|O,-4.942194575,-3.1506483539,-1.24 76887591|C,-4.2396819165,0.0907738849,0.0030993859|C,-5.659322449,0.08 89332863,-0.0004877052|C,-6.3600232908,1.2927743652,-0.0008607307|H,-7 .4483843039,1.2967775701,-0.0036798033|C,-5.6503814871,2.502676633,0.0 023202001|H,-6.1966720816,3.4451740415,0.0022627137|C,-4.2548859761,2. 504483667,0.0056419791|H,-3.711150526,3.4484455758,0.0077808481|C,-3.5 421162068,1.2964300768,0.0061743472|H,-2.4537760662,1.3032756318,0.009 0763702|C,-3.5983091445,-1.2547571063,0.0031580888|H,-2.9260080366,-1. 3871485487,-0.8701513656|H,-2.9302467669,-1.3892061618,0.8793819817|C, -6.2972110628,-1.2582606965,-0.0035898145|H,-6.9692024028,-1.394310963 4,0.8694119825|H,-6.9649586995,-1.3924204902,-0.8801097191||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.1016446|RMSD=3.228e-009|RMSF=8.111e-005 |Dipole=-0.0030235,2.1943645,0.0024923|PG=C01 [X(C8H8O2S1)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:16:40 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-4.9463142213,-2.4164891698,-0.0015253251 O,0,-4.9485096367,-3.1534735418,1.2429740453 O,0,-4.942194575,-3.1506483539,-1.2476887591 C,0,-4.2396819165,0.0907738849,0.0030993859 C,0,-5.659322449,0.0889332863,-0.0004877052 C,0,-6.3600232908,1.2927743652,-0.0008607307 H,0,-7.4483843039,1.2967775701,-0.0036798033 C,0,-5.6503814871,2.502676633,0.0023202001 H,0,-6.1966720816,3.4451740415,0.0022627137 C,0,-4.2548859761,2.504483667,0.0056419791 H,0,-3.711150526,3.4484455758,0.0077808481 C,0,-3.5421162068,1.2964300768,0.0061743472 H,0,-2.4537760662,1.3032756318,0.0090763702 C,0,-3.5983091445,-1.2547571063,0.0031580888 H,0,-2.9260080366,-1.3871485487,-0.8701513656 H,0,-2.9302467669,-1.3892061618,0.8793819817 C,0,-6.2972110628,-1.2582606965,-0.0035898145 H,0,-6.9692024028,-1.3943109634,0.8694119825 H,0,-6.9649586995,-1.3924204902,-0.8801097191 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4464 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.7795 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.7794 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4196 calculate D2E/DX2 analytically ! ! R6 R(4,12) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0884 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.4027 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4027 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8625 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.3618 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.3603 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 109.3587 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.363 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 98.6358 calculate D2E/DX2 analytically ! ! A7 A(5,4,12) 120.1272 calculate D2E/DX2 analytically ! ! A8 A(5,4,14) 115.4113 calculate D2E/DX2 analytically ! ! A9 A(12,4,14) 124.4615 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 120.1274 calculate D2E/DX2 analytically ! ! A11 A(4,5,17) 115.4118 calculate D2E/DX2 analytically ! ! A12 A(6,5,17) 124.4609 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.4124 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 119.4053 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 120.1823 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 119.5096 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 120.4672 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 120.0232 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.0169 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 120.467 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 119.5161 calculate D2E/DX2 analytically ! ! A22 A(4,12,10) 119.4059 calculate D2E/DX2 analytically ! ! A23 A(4,12,13) 120.4133 calculate D2E/DX2 analytically ! ! A24 A(10,12,13) 120.1808 calculate D2E/DX2 analytically ! ! A25 A(1,14,4) 105.2695 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 112.2627 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 112.2658 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 111.6069 calculate D2E/DX2 analytically ! ! A29 A(4,14,16) 111.6128 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.009 calculate D2E/DX2 analytically ! ! A31 A(1,17,5) 105.2716 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 112.2649 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 112.2675 calculate D2E/DX2 analytically ! ! A34 A(5,17,18) 111.6047 calculate D2E/DX2 analytically ! ! A35 A(5,17,19) 111.6115 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0065 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,4) -114.1273 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,15) 124.2573 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,16) 7.4971 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,4) 114.1311 calculate D2E/DX2 analytically ! ! D5 D(3,1,14,15) -7.4843 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,16) -124.2445 calculate D2E/DX2 analytically ! ! D7 D(17,1,14,4) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(17,1,14,15) -121.6145 calculate D2E/DX2 analytically ! ! D9 D(17,1,14,16) 121.6253 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,5) 114.13 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -7.4853 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) -124.2449 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,5) -114.1262 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,18) 124.2586 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,19) 7.4989 calculate D2E/DX2 analytically ! ! D16 D(14,1,17,5) 0.0007 calculate D2E/DX2 analytically ! ! D17 D(14,1,17,18) -121.6146 calculate D2E/DX2 analytically ! ! D18 D(14,1,17,19) 121.6258 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) -0.004 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,17) 179.999 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,17) 0.003 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,10) -0.0023 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,13) 179.9911 calculate D2E/DX2 analytically ! ! D25 D(14,4,12,10) 179.9933 calculate D2E/DX2 analytically ! ! D26 D(14,4,12,13) -0.0134 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,1) -0.0023 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,15) 122.0386 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,16) -122.0504 calculate D2E/DX2 analytically ! ! D30 D(12,4,14,1) -179.998 calculate D2E/DX2 analytically ! ! D31 D(12,4,14,15) -57.9572 calculate D2E/DX2 analytically ! ! D32 D(12,4,14,16) 57.9539 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 179.9954 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) 0.0007 calculate D2E/DX2 analytically ! ! D35 D(17,5,6,7) -0.0079 calculate D2E/DX2 analytically ! ! D36 D(17,5,6,8) 179.9974 calculate D2E/DX2 analytically ! ! D37 D(4,5,17,1) -0.0022 calculate D2E/DX2 analytically ! ! D38 D(4,5,17,18) 122.0415 calculate D2E/DX2 analytically ! ! D39 D(4,5,17,19) -122.0528 calculate D2E/DX2 analytically ! ! D40 D(6,5,17,1) -179.999 calculate D2E/DX2 analytically ! ! D41 D(6,5,17,18) -57.9554 calculate D2E/DX2 analytically ! ! D42 D(6,5,17,19) 57.9504 calculate D2E/DX2 analytically ! ! D43 D(5,6,8,9) -179.9862 calculate D2E/DX2 analytically ! ! D44 D(5,6,8,10) 0.009 calculate D2E/DX2 analytically ! ! D45 D(7,6,8,9) 0.0191 calculate D2E/DX2 analytically ! ! D46 D(7,6,8,10) -179.9857 calculate D2E/DX2 analytically ! ! D47 D(6,8,10,11) 179.9806 calculate D2E/DX2 analytically ! ! D48 D(6,8,10,12) -0.0155 calculate D2E/DX2 analytically ! ! D49 D(9,8,10,11) -0.0242 calculate D2E/DX2 analytically ! ! D50 D(9,8,10,12) 179.9797 calculate D2E/DX2 analytically ! ! D51 D(8,10,12,4) 0.012 calculate D2E/DX2 analytically ! ! D52 D(8,10,12,13) -179.9814 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,4) -179.9841 calculate D2E/DX2 analytically ! ! D54 D(11,10,12,13) 0.0225 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 16 0 -4.946314 -2.416489 -0.001525 2 8 0 -4.948510 -3.153474 1.242974 3 8 0 -4.942195 -3.150648 -1.247689 4 6 0 -4.239682 0.090774 0.003099 5 6 0 -5.659322 0.088933 -0.000488 6 6 0 -6.360023 1.292774 -0.000861 7 1 0 -7.448384 1.296778 -0.003680 8 6 0 -5.650381 2.502677 0.002320 9 1 0 -6.196672 3.445174 0.002263 10 6 0 -4.254886 2.504484 0.005642 11 1 0 -3.711151 3.448446 0.007781 12 6 0 -3.542116 1.296430 0.006174 13 1 0 -2.453776 1.303276 0.009076 14 6 0 -3.598309 -1.254757 0.003158 15 1 0 -2.926008 -1.387149 -0.870151 16 1 0 -2.930247 -1.389206 0.879382 17 6 0 -6.297211 -1.258261 -0.003590 18 1 0 -6.969202 -1.394311 0.869412 19 1 0 -6.964959 -1.392420 -0.880110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446350 0.000000 3 O 1.446351 2.490672 0.000000 4 C 2.604941 3.544696 3.544688 0.000000 5 C 2.604904 3.544666 3.544668 1.419646 0.000000 6 C 3.969535 4.827900 4.827921 2.437349 1.392916 7 H 4.477578 5.254356 5.254345 3.427865 2.158620 8 C 4.969298 5.832999 5.833021 2.794163 2.413762 9 H 5.993539 6.829306 6.829419 3.883531 3.398986 10 C 4.969316 5.833060 5.832988 2.413759 2.794166 11 H 5.993595 6.829502 6.829327 3.399018 3.883525 12 C 3.969584 4.827966 4.827929 1.392916 2.437346 13 H 4.477668 5.254409 5.254439 2.158624 3.427863 14 C 1.779540 2.639187 2.639138 1.490575 2.460344 15 H 2.428104 3.416975 2.705083 2.161611 3.225855 16 H 2.428134 2.705222 3.416876 2.161674 3.225976 17 C 1.779444 2.639081 2.639125 2.460359 1.490585 18 H 2.428056 2.705069 3.416957 3.225873 2.161602 19 H 2.428076 3.416849 2.705190 3.225997 2.161673 6 7 8 9 10 6 C 0.000000 7 H 1.088372 0.000000 8 C 1.402664 2.164958 0.000000 9 H 2.158592 2.486449 1.089374 0.000000 10 C 2.428968 3.414246 1.395501 2.157648 0.000000 11 H 3.415190 4.312392 2.157574 2.485530 1.089365 12 C 2.817918 3.906281 2.428956 3.415228 1.402653 13 H 3.906274 4.994629 3.414219 4.312429 2.164927 14 C 3.757259 4.618815 4.281274 5.370367 3.816149 15 H 4.441859 5.329739 4.828474 5.899974 4.204489 16 H 4.441983 5.329904 4.828573 5.900009 4.204630 17 C 2.551810 2.802395 3.816159 4.704513 4.281287 18 H 2.889447 2.869471 4.204480 4.976883 4.828479 19 H 2.889515 2.869428 4.204590 4.977064 4.828552 11 12 13 14 15 11 H 0.000000 12 C 2.158644 0.000000 13 H 2.486513 1.088366 0.000000 14 C 4.704558 2.551808 2.802414 0.000000 15 H 4.976965 2.889486 2.869569 1.110039 0.000000 16 H 4.977185 2.889553 2.869480 1.110024 1.749540 17 C 5.370375 3.757271 4.618833 2.698913 3.483181 18 H 5.899966 4.441867 5.329749 3.483216 4.401540 19 H 5.899966 4.441989 5.329934 3.483309 4.038966 16 17 18 19 16 H 0.000000 17 C 3.483279 0.000000 18 H 4.038971 1.110051 0.000000 19 H 4.401673 1.110033 1.749528 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 16 0 1.807538 -0.000014 -0.000004 2 8 0 2.543123 -0.000083 1.245325 3 8 0 2.543100 0.000091 -1.245347 4 6 0 -0.698819 0.709839 0.000058 5 6 0 -0.698797 -0.709807 -0.000027 6 6 0 -1.903535 -1.408964 -0.000027 7 1 0 -1.908933 -2.497323 -0.000167 8 6 0 -3.112528 -0.697767 0.000043 9 1 0 -4.055726 -1.242848 0.000272 10 6 0 -3.112548 0.697733 -0.000078 11 1 0 -4.055812 1.242681 -0.000342 12 6 0 -1.903581 1.408954 0.000056 13 1 0 -1.909033 2.497306 0.000267 14 6 0 0.647533 1.349486 0.000049 15 1 0 0.781768 2.019460 -0.874766 16 1 0 0.781857 2.019535 0.874774 17 6 0 0.647580 -1.349427 -0.000041 18 1 0 0.781788 -2.019436 0.874767 19 1 0 0.781865 -2.019506 -0.874760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275638 0.6757987 0.5999428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9484503428 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_opt1.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) = -0.101644582391 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11930 -1.04474 -1.03169 -0.99813 Alpha occ. eigenvalues -- -0.91458 -0.89285 -0.79305 -0.76064 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59845 -0.59561 -0.59533 -0.55560 Alpha occ. eigenvalues -- -0.54841 -0.53904 -0.53417 -0.52356 -0.52250 Alpha occ. eigenvalues -- -0.48030 -0.47605 -0.45927 -0.43304 -0.42818 Alpha occ. eigenvalues -- -0.42114 -0.40655 -0.37284 -0.36098 Alpha virt. eigenvalues -- -0.00752 -0.00744 0.02412 0.07693 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12249 0.13358 0.13879 0.14554 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16482 0.16955 0.17228 Alpha virt. eigenvalues -- 0.17721 0.18795 0.19788 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32228 0.32737 Alpha virt. eigenvalues -- 0.32967 0.34542 0.36212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555425 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924205 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924205 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956758 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.956771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169786 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842488 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137187 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137177 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848867 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842487 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797244 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772879 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797272 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772860 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772865 Mulliken charges: 1 1 S 2.444575 2 O -0.924205 3 O -0.924205 4 C 0.043242 5 C 0.043229 6 C -0.169786 7 H 0.157512 8 C -0.137187 9 H 0.151133 10 C -0.137177 11 H 0.151133 12 C -0.169783 13 H 0.157513 14 C -0.797244 15 H 0.227126 16 H 0.227121 17 C -0.797272 18 H 0.227140 19 H 0.227135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444575 2 O -0.924205 3 O -0.924205 4 C 0.043242 5 C 0.043229 6 C -0.012274 8 C 0.013946 10 C 0.013956 12 C -0.012270 14 C -0.342997 17 C -0.342997 APT charges: 1 1 S 3.462005 2 O -1.257719 3 O -1.257718 4 C 0.135382 5 C 0.135378 6 C -0.190191 7 H 0.187787 8 C -0.187371 9 H 0.190311 10 C -0.187340 11 H 0.190311 12 C -0.190206 13 H 0.187792 14 C -1.152856 15 H 0.271851 16 H 0.271855 17 C -1.152932 18 H 0.271870 19 H 0.271874 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.462005 2 O -1.257719 3 O -1.257718 4 C 0.135382 5 C 0.135378 6 C -0.002404 8 C 0.002940 10 C 0.002972 12 C -0.002414 14 C -0.609151 17 C -0.609187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5775 Y= -0.0005 Z= 0.0001 Tot= 5.5775 N-N= 3.409484503428D+02 E-N=-6.097398805433D+02 KE=-3.445620348002D+01 Exact polarizability: 112.865 -0.001 89.465 0.001 -0.001 42.420 Approx polarizability: 83.520 -0.001 79.038 0.001 -0.001 32.945 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 --- -0.7554 -0.0462 -0.0094 0.5716 2.3702 3.5871 Low frequencies --- 51.5129 127.7703 230.7088 Diagonal vibrational polarizability: 47.8324272 41.0534023 108.9962781 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5120 127.7703 230.7088 Red. masses -- 5.0524 3.8504 3.5066 Frc consts -- 0.0079 0.0370 0.1100 IR Inten -- 7.7762 0.0000 12.2594 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 2 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 3 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 6 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 9 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 10 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 13 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 15 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 16 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 18 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4508 298.7456 299.2726 Red. masses -- 3.2566 10.8259 5.8785 Frc consts -- 0.1332 0.5693 0.3102 IR Inten -- 0.0000 13.1231 20.9858 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.22 0.00 0.42 0.00 -0.16 0.00 0.23 0.00 3 8 0.00 -0.22 0.00 0.42 0.00 0.16 0.00 0.23 0.00 4 6 0.00 0.00 0.03 -0.17 -0.01 0.00 0.03 -0.25 0.00 5 6 0.00 0.00 -0.03 -0.17 0.01 0.00 -0.03 -0.25 0.00 6 6 0.00 0.00 0.02 -0.20 0.03 0.00 -0.16 -0.04 0.00 7 1 0.00 0.00 0.03 -0.21 0.03 0.00 -0.38 -0.04 0.00 8 6 0.00 0.00 0.04 -0.23 0.00 0.00 -0.07 0.16 0.00 9 1 0.00 0.00 0.09 -0.22 -0.02 0.00 -0.14 0.28 0.00 10 6 0.00 0.00 -0.04 -0.24 0.00 0.00 0.06 0.16 0.00 11 1 0.00 0.00 -0.09 -0.23 0.01 0.00 0.14 0.28 0.00 12 6 0.00 0.00 -0.02 -0.21 -0.03 0.00 0.16 -0.04 0.00 13 1 0.00 0.00 -0.03 -0.22 -0.03 0.00 0.37 -0.04 0.00 14 6 0.00 0.00 0.18 -0.08 -0.11 0.00 -0.05 -0.16 0.00 15 1 0.03 0.24 0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 16 1 -0.03 -0.24 0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 17 6 0.00 0.00 -0.18 -0.08 0.12 0.00 0.05 -0.16 0.00 18 1 0.03 -0.24 -0.38 -0.10 0.12 0.00 0.10 -0.13 0.00 19 1 -0.03 0.24 -0.38 -0.10 0.12 0.00 0.10 -0.13 0.00 7 8 9 A A A Frequencies -- 325.0527 403.7850 450.0154 Red. masses -- 2.6795 2.5554 6.7347 Frc consts -- 0.1668 0.2455 0.8036 IR Inten -- 7.9460 14.2285 151.1795 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 2 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 3 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.16 -0.11 -0.08 0.00 7 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 6 0.00 0.00 0.01 0.00 0.00 -0.16 0.11 -0.08 0.00 13 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 15 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 1 -0.01 0.30 -0.36 0.12 0.12 -0.12 -0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.09 0.13 0.00 18 1 -0.01 -0.30 -0.36 0.12 -0.12 -0.12 0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.12 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.1099 495.8676 535.1691 Red. masses -- 2.3509 12.6035 6.0886 Frc consts -- 0.2869 1.8259 1.0274 IR Inten -- 0.0000 151.7131 0.4660 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 3 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 4 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 8 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 9 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 10 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 11 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 13 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 14 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 15 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 16 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 17 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 18 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 19 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9291 638.0467 796.3938 Red. masses -- 6.5187 2.5556 1.1837 Frc consts -- 1.3231 0.6130 0.4423 IR Inten -- 23.0629 0.0000 43.7492 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 -0.01 3 8 0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 -0.01 4 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.02 5 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.02 6 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 -0.05 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 0.39 8 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 -0.06 9 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 0.56 10 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 -0.06 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 0.56 12 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 -0.05 13 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 0.39 14 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 0.04 15 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 -0.06 -0.09 -0.06 16 1 0.16 0.21 -0.02 0.18 0.22 -0.15 0.06 0.09 -0.06 17 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 18 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 0.06 -0.09 -0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 -0.06 0.09 -0.06 16 17 18 A A A Frequencies -- 797.9576 824.5733 850.1333 Red. masses -- 4.5358 5.8574 6.3754 Frc consts -- 1.7016 2.3465 2.7147 IR Inten -- 38.4271 11.9716 198.9210 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 2 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 3 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 5 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 6 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 7 1 -0.04 -0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 8 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 9 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 10 6 0.03 0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 11 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 12 6 -0.03 0.06 0.00 0.05 0.24 0.00 -0.05 0.02 0.00 13 1 -0.04 0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 14 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 15 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 16 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 17 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 18 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 19 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 19 20 21 A A A Frequencies -- 874.6095 884.7594 900.2384 Red. masses -- 1.4856 2.9408 1.8406 Frc consts -- 0.6696 1.3563 0.8789 IR Inten -- 0.0000 11.7158 61.8441 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 4 6 0.00 0.00 -0.06 0.03 -0.11 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.06 0.03 0.11 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 0.17 0.00 0.00 0.00 0.02 7 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 -0.05 9 1 0.00 0.00 -0.18 0.13 -0.10 0.00 0.00 0.00 0.29 10 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 -0.05 11 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 0.29 12 6 0.00 0.00 -0.06 0.08 -0.17 0.00 0.00 0.00 0.02 13 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 14 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 15 1 0.06 -0.32 -0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 16 1 -0.06 0.32 -0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 18 1 0.06 0.32 0.16 -0.37 0.08 0.03 0.06 0.39 0.18 19 1 -0.06 -0.32 0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 22 23 24 A A A Frequencies -- 913.1534 956.3494 983.5065 Red. masses -- 1.4446 1.4847 1.6454 Frc consts -- 0.7097 0.8000 0.9377 IR Inten -- 0.0000 2.0240 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.01 6 6 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.08 7 1 0.00 0.00 0.47 0.00 0.00 -0.52 0.00 0.00 -0.32 8 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.15 9 1 0.00 0.00 0.32 0.00 0.00 0.36 0.00 0.00 0.60 10 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.15 11 1 0.00 0.00 -0.32 0.00 0.00 0.36 0.00 0.00 -0.60 12 6 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 -0.08 13 1 0.00 0.00 -0.47 0.00 0.00 -0.52 0.00 0.00 0.32 14 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.16 -0.21 -0.09 0.17 -0.10 -0.03 -0.07 0.02 0.00 16 1 -0.16 0.21 -0.09 -0.17 0.10 -0.03 0.07 -0.02 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.00 18 1 0.16 0.21 0.09 -0.17 -0.10 -0.03 -0.07 -0.02 0.00 19 1 -0.16 -0.21 0.09 0.17 0.10 -0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.6564 1036.0126 1052.3477 Red. masses -- 15.6206 1.2133 1.1909 Frc consts -- 9.7384 0.7673 0.7770 IR Inten -- 438.8447 93.0128 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 3 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 4 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 5 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 6 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 8 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 13 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 14 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.11 0.07 0.05 0.48 0.00 0.05 0.49 -0.02 0.04 16 1 0.11 0.07 -0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 17 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 18 1 0.11 -0.07 -0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 19 1 0.11 -0.07 0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.4760 1136.7019 1146.2957 Red. masses -- 3.4494 1.4849 1.5247 Frc consts -- 2.3550 1.1304 1.1804 IR Inten -- 76.4594 15.9632 7.7391 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 6 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 6 -0.06 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 9 1 0.23 -0.32 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 10 6 -0.06 -0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 11 1 0.23 0.32 0.00 0.11 0.40 0.00 0.27 0.48 0.00 12 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 13 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 14 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 -0.01 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 16 1 -0.01 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 -0.01 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 -0.01 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.8787 1204.1446 1209.0390 Red. masses -- 6.4051 1.1291 1.1614 Frc consts -- 5.3071 0.9646 1.0003 IR Inten -- 628.0464 132.8219 28.4889 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 9 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 16 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 17 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 18 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 19 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 34 35 36 A A A Frequencies -- 1219.1772 1232.4859 1246.2688 Red. masses -- 1.1991 1.2314 1.3689 Frc consts -- 1.0501 1.1021 1.2527 IR Inten -- 54.1321 118.1989 295.4724 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 5 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 6 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 7 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.04 0.04 0.00 8 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 9 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 10 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.20 0.26 0.00 12 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 13 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.04 -0.04 0.00 14 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 15 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 0.40 0.09 0.15 16 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 0.40 0.09 -0.15 17 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 18 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 0.40 -0.09 -0.15 19 1 0.40 -0.14 0.18 0.14 -0.15 0.16 0.40 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.0051 1288.6159 1374.5843 Red. masses -- 1.9392 1.5770 3.9670 Frc consts -- 1.8024 1.5429 4.4163 IR Inten -- 51.8371 0.2282 57.9603 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 6 0.06 0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 5 6 -0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 6 6 -0.02 -0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 7 1 -0.62 -0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 8 6 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 9 1 0.06 -0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 10 6 -0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 11 1 -0.06 -0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 6 0.02 -0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 13 1 0.62 -0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 14 6 -0.09 -0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 15 1 -0.03 0.11 0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 16 1 -0.03 0.11 -0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 17 6 0.09 -0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 18 1 0.03 0.11 0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 19 1 0.03 0.11 -0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1497.9393 1518.6225 1642.2959 Red. masses -- 5.1461 5.5993 10.3309 Frc consts -- 6.8032 7.6083 16.4170 IR Inten -- 6.1486 78.3317 0.8397 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 -0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 5 6 -0.21 -0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 6 6 -0.07 0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 7 1 0.01 0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 8 6 0.25 -0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 9 1 -0.17 0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 10 6 -0.25 -0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 11 1 0.17 0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 6 0.07 0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 13 1 -0.01 0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 14 6 -0.08 -0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 15 1 0.05 -0.03 -0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 16 1 0.05 -0.03 0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 17 6 0.08 -0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 18 1 -0.05 -0.03 -0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 19 1 -0.05 -0.03 0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.4009 2657.3003 2658.6020 Red. masses -- 11.3498 1.0840 1.0853 Frc consts -- 18.4359 4.5098 4.5196 IR Inten -- 2.6841 0.0365 325.9599 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 0.03 -0.02 -0.03 -0.07 -0.32 0.37 0.07 0.32 -0.38 16 1 0.03 -0.02 0.03 0.07 0.32 0.37 -0.07 -0.32 -0.38 17 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.37 19 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.37 46 47 48 A A A Frequencies -- 2739.9755 2745.3390 2747.3594 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6438 4.6766 4.7545 IR Inten -- 268.1590 24.5740 3.8226 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 1 0.00 0.12 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 9 1 -0.05 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 11 1 0.05 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 1 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 14 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 15 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 16 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 17 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 18 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.9978 2758.4827 2767.7116 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7818 4.8071 4.8667 IR Inten -- 88.1578 329.9399 81.7251 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 9 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 10 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 11 1 -0.45 0.26 0.00 -0.25 0.14 0.00 0.41 -0.24 0.00 12 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 13 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 16 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.024002670.530803008.18856 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52756 0.67580 0.59994 Zero-point vibrational energy 357586.7 (Joules/Mol) 85.46527 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.11 183.83 331.94 379.05 429.83 (Kelvin) 430.59 467.68 580.96 647.47 654.80 713.44 769.99 844.46 918.01 1145.83 1148.08 1186.38 1223.15 1258.37 1272.97 1295.24 1313.82 1375.97 1415.04 1480.01 1490.59 1514.09 1548.81 1635.46 1649.26 1706.21 1732.49 1739.54 1754.12 1773.27 1793.10 1807.11 1854.03 1977.72 2155.20 2184.96 2362.89 2388.94 3823.26 3825.13 3942.21 3949.93 3952.83 3962.38 3968.84 3982.11 Zero-point correction= 0.136198 (Hartree/Particle) Thermal correction to Energy= 0.145230 Thermal correction to Enthalpy= 0.146174 Thermal correction to Gibbs Free Energy= 0.101639 Sum of electronic and zero-point Energies= 0.034553 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= -0.000006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.997 93.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.356 30.035 22.338 Vibration 1 0.596 1.977 4.758 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.794 1.873 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.462 0.949 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.780 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177600D-46 -46.750558 -107.647138 Total V=0 0.786765D+16 15.895845 36.601536 Vib (Bot) 0.241977D-60 -60.616226 -139.574019 Vib (Bot) 1 0.401251D+01 0.603416 1.389417 Vib (Bot) 2 0.159645D+01 0.203154 0.467780 Vib (Bot) 3 0.853445D+00 -0.068824 -0.158474 Vib (Bot) 4 0.736002D+00 -0.133121 -0.306522 Vib (Bot) 5 0.637033D+00 -0.195838 -0.450934 Vib (Bot) 6 0.635723D+00 -0.196732 -0.452992 Vib (Bot) 7 0.576557D+00 -0.239157 -0.550680 Vib (Bot) 8 0.440188D+00 -0.356362 -0.820554 Vib (Bot) 9 0.381065D+00 -0.419001 -0.964785 Vib (Bot) 10 0.375237D+00 -0.425694 -0.980197 Vib (Bot) 11 0.332659D+00 -0.478000 -1.100636 Vib (Bot) 12 0.297397D+00 -0.526663 -1.212686 Vib (Bot) 13 0.257822D+00 -0.588680 -1.355485 Vib (V=0) 0.107196D+03 2.030177 4.674655 Vib (V=0) 1 0.454354D+01 0.657394 1.513707 Vib (V=0) 2 0.217291D+01 0.337043 0.776069 Vib (V=0) 3 0.148913D+01 0.172931 0.398189 Vib (V=0) 4 0.138977D+01 0.142944 0.329142 Vib (V=0) 5 0.130982D+01 0.117212 0.269891 Vib (V=0) 6 0.130879D+01 0.116871 0.269104 Vib (V=0) 7 0.126316D+01 0.101460 0.233619 Vib (V=0) 8 0.116616D+01 0.066757 0.153714 Vib (V=0) 9 0.112866D+01 0.052562 0.121029 Vib (V=0) 10 0.112514D+01 0.051207 0.117910 Vib (V=0) 11 0.110055D+01 0.041610 0.095811 Vib (V=0) 12 0.108176D+01 0.034131 0.078590 Vib (V=0) 13 0.106256D+01 0.026353 0.060680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857342D+06 5.933154 13.661592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028588 0.000157909 0.000000085 2 8 0.000001086 -0.000043593 0.000080362 3 8 -0.000002010 -0.000043620 -0.000080332 4 6 -0.000228664 -0.000166778 -0.000000166 5 6 0.000228083 -0.000164438 -0.000002227 6 6 0.000024430 0.000128087 -0.000002759 7 1 -0.000028823 0.000020133 0.000005910 8 6 -0.000140858 -0.000120075 -0.000000301 9 1 0.000016088 0.000032236 -0.000008847 10 6 0.000119390 -0.000106427 0.000001313 11 1 -0.000003813 0.000030490 0.000008863 12 6 -0.000019657 0.000128218 0.000004100 13 1 0.000033160 0.000017534 -0.000007979 14 6 0.000104030 -0.000062177 -0.000004695 15 1 -0.000079986 0.000056181 -0.000010852 16 1 -0.000081925 0.000059032 0.000014783 17 6 -0.000133521 -0.000037651 0.000007707 18 1 0.000081685 0.000055406 0.000009900 19 1 0.000082716 0.000059534 -0.000014864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228664 RMS 0.000081114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182474 RMS 0.000038257 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01596 0.02132 0.02615 0.02739 0.02784 Eigenvalues --- 0.03019 0.03127 0.03162 0.03188 0.05142 Eigenvalues --- 0.05982 0.06202 0.06600 0.07699 0.07737 Eigenvalues --- 0.08943 0.09144 0.10738 0.10892 0.10960 Eigenvalues --- 0.10969 0.14914 0.15376 0.15463 0.16231 Eigenvalues --- 0.16733 0.21593 0.22421 0.24283 0.25024 Eigenvalues --- 0.25126 0.26296 0.26407 0.27468 0.28074 Eigenvalues --- 0.28308 0.28529 0.36947 0.39073 0.46362 Eigenvalues --- 0.46682 0.51568 0.52364 0.53809 0.54530 Eigenvalues --- 0.68761 Angle between quadratic step and forces= 50.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036232 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73321 0.00009 0.00000 0.00017 0.00017 2.73338 R2 2.73321 0.00009 0.00000 0.00017 0.00017 2.73338 R3 3.36284 -0.00005 0.00000 -0.00006 -0.00006 3.36278 R4 3.36266 -0.00002 0.00000 0.00012 0.00012 3.36278 R5 2.68274 -0.00018 0.00000 -0.00087 -0.00087 2.68187 R6 2.63223 0.00009 0.00000 0.00057 0.00057 2.63280 R7 2.81678 -0.00010 0.00000 -0.00004 -0.00004 2.81674 R8 2.63223 0.00009 0.00000 0.00057 0.00057 2.63280 R9 2.81680 -0.00010 0.00000 -0.00006 -0.00006 2.81674 R10 2.05673 0.00003 0.00000 0.00010 0.00010 2.05683 R11 2.65065 -0.00011 0.00000 -0.00061 -0.00061 2.65004 R12 2.05862 0.00002 0.00000 0.00009 0.00009 2.05870 R13 2.63711 0.00006 0.00000 0.00055 0.00055 2.63767 R14 2.05860 0.00002 0.00000 0.00010 0.00010 2.05870 R15 2.65063 -0.00010 0.00000 -0.00059 -0.00059 2.65004 R16 2.05671 0.00003 0.00000 0.00012 0.00012 2.05683 R17 2.09767 -0.00005 0.00000 -0.00020 -0.00020 2.09747 R18 2.09764 -0.00004 0.00000 -0.00017 -0.00017 2.09747 R19 2.09769 -0.00005 0.00000 -0.00022 -0.00022 2.09747 R20 2.09766 -0.00005 0.00000 -0.00019 -0.00019 2.09747 A1 2.07454 0.00000 0.00000 0.00008 0.00008 2.07463 A2 1.90872 0.00001 0.00000 -0.00005 -0.00005 1.90867 A3 1.90870 0.00001 0.00000 -0.00003 -0.00003 1.90867 A4 1.90867 0.00001 0.00000 0.00000 0.00000 1.90867 A5 1.90875 0.00001 0.00000 -0.00007 -0.00007 1.90867 A6 1.72152 -0.00003 0.00000 0.00006 0.00006 1.72158 A7 2.09661 0.00001 0.00000 0.00008 0.00008 2.09669 A8 2.01431 0.00003 0.00000 0.00022 0.00022 2.01453 A9 2.17226 -0.00004 0.00000 -0.00029 -0.00029 2.17197 A10 2.09662 0.00001 0.00000 0.00007 0.00007 2.09669 A11 2.01432 0.00003 0.00000 0.00021 0.00021 2.01453 A12 2.17225 -0.00004 0.00000 -0.00028 -0.00028 2.17197 A13 2.10159 0.00002 0.00000 -0.00001 -0.00001 2.10158 A14 2.08402 -0.00001 0.00000 -0.00009 -0.00009 2.08393 A15 2.09758 -0.00002 0.00000 0.00010 0.00010 2.09768 A16 2.08584 0.00003 0.00000 0.00050 0.00050 2.08634 A17 2.10255 0.00000 0.00000 0.00002 0.00002 2.10257 A18 2.09480 -0.00003 0.00000 -0.00052 -0.00052 2.09428 A19 2.09469 -0.00002 0.00000 -0.00041 -0.00041 2.09428 A20 2.10255 0.00000 0.00000 0.00002 0.00002 2.10257 A21 2.08595 0.00002 0.00000 0.00039 0.00039 2.08634 A22 2.08403 -0.00001 0.00000 -0.00010 -0.00010 2.08393 A23 2.10161 0.00002 0.00000 -0.00002 -0.00002 2.10158 A24 2.09755 -0.00001 0.00000 0.00012 0.00012 2.09768 A25 1.83730 -0.00001 0.00000 -0.00023 -0.00023 1.83707 A26 1.95935 0.00001 0.00000 0.00004 0.00004 1.95940 A27 1.95941 0.00001 0.00000 -0.00001 -0.00001 1.95940 A28 1.94791 -0.00003 0.00000 -0.00059 -0.00059 1.94732 A29 1.94801 -0.00003 0.00000 -0.00069 -0.00069 1.94732 A30 1.81530 0.00004 0.00000 0.00144 0.00144 1.81674 A31 1.83734 -0.00001 0.00000 -0.00026 -0.00026 1.83707 A32 1.95939 0.00001 0.00000 0.00000 0.00000 1.95940 A33 1.95944 0.00001 0.00000 -0.00004 -0.00004 1.95940 A34 1.94787 -0.00003 0.00000 -0.00055 -0.00055 1.94732 A35 1.94799 -0.00003 0.00000 -0.00067 -0.00067 1.94732 A36 1.81526 0.00004 0.00000 0.00148 0.00148 1.81674 D1 -1.99190 0.00000 0.00000 0.00000 0.00000 -1.99189 D2 2.16870 0.00004 0.00000 0.00085 0.00085 2.16954 D3 0.13085 -0.00003 0.00000 -0.00100 -0.00100 0.12985 D4 1.99196 0.00000 0.00000 -0.00007 -0.00007 1.99189 D5 -0.13063 0.00003 0.00000 0.00077 0.00077 -0.12985 D6 -2.16848 -0.00004 0.00000 -0.00107 -0.00107 -2.16954 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.12257 0.00003 0.00000 0.00083 0.00083 -2.12175 D9 2.12276 -0.00004 0.00000 -0.00102 -0.00102 2.12175 D10 1.99194 0.00000 0.00000 -0.00005 -0.00005 1.99189 D11 -0.13064 0.00003 0.00000 0.00079 0.00079 -0.12985 D12 -2.16848 -0.00004 0.00000 -0.00106 -0.00106 -2.16954 D13 -1.99188 0.00000 0.00000 -0.00002 -0.00002 -1.99189 D14 2.16872 0.00004 0.00000 0.00082 0.00082 2.16954 D15 0.13088 -0.00003 0.00000 -0.00103 -0.00103 0.12985 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -2.12258 0.00003 0.00000 0.00083 0.00083 -2.12175 D18 2.12277 -0.00004 0.00000 -0.00102 -0.00102 2.12175 D19 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D20 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D23 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D24 3.14144 0.00000 0.00000 0.00016 0.00016 -3.14159 D25 3.14148 0.00000 0.00000 0.00012 0.00012 3.14159 D26 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D27 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D28 2.12997 -0.00001 0.00000 -0.00039 -0.00039 2.12959 D29 -2.13018 0.00001 0.00000 0.00059 0.00059 -2.12959 D30 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D31 -1.01154 -0.00001 0.00000 -0.00046 -0.00046 -1.01201 D32 1.01149 0.00001 0.00000 0.00052 0.00052 1.01201 D33 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D36 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D37 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D38 2.13003 -0.00001 0.00000 -0.00044 -0.00044 2.12959 D39 -2.13022 0.00001 0.00000 0.00064 0.00064 -2.12959 D40 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D41 -1.01151 -0.00001 0.00000 -0.00049 -0.00049 -1.01201 D42 1.01143 0.00001 0.00000 0.00058 0.00058 1.01201 D43 -3.14135 0.00000 0.00000 -0.00024 -0.00024 -3.14159 D44 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D45 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D46 -3.14134 0.00000 0.00000 -0.00025 -0.00025 3.14159 D47 3.14125 0.00000 0.00000 0.00034 0.00034 3.14159 D48 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D49 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D50 3.14124 0.00000 0.00000 0.00035 0.00035 3.14159 D51 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D52 -3.14127 0.00000 0.00000 -0.00033 -0.00033 3.14159 D53 -3.14132 0.00000 0.00000 -0.00028 -0.00028 -3.14159 D54 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-6.193599D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4464 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4464 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.7795 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.7794 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4196 -DE/DX = -0.0002 ! ! R6 R(4,12) 1.3929 -DE/DX = 0.0001 ! ! R7 R(4,14) 1.4906 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.3929 -DE/DX = 0.0001 ! ! R9 R(5,17) 1.4906 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.0884 -DE/DX = 0.0 ! ! R11 R(6,8) 1.4027 -DE/DX = -0.0001 ! ! R12 R(8,9) 1.0894 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3955 -DE/DX = 0.0001 ! ! R14 R(10,11) 1.0894 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4027 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1101 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8625 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.3618 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.3603 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.3587 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.363 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6358 -DE/DX = 0.0 ! ! A7 A(5,4,12) 120.1272 -DE/DX = 0.0 ! ! A8 A(5,4,14) 115.4113 -DE/DX = 0.0 ! ! A9 A(12,4,14) 124.4615 -DE/DX = 0.0 ! ! A10 A(4,5,6) 120.1274 -DE/DX = 0.0 ! ! A11 A(4,5,17) 115.4118 -DE/DX = 0.0 ! ! A12 A(6,5,17) 124.4609 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.4124 -DE/DX = 0.0 ! ! A14 A(5,6,8) 119.4053 -DE/DX = 0.0 ! ! A15 A(7,6,8) 120.1823 -DE/DX = 0.0 ! ! A16 A(6,8,9) 119.5096 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.4672 -DE/DX = 0.0 ! ! A18 A(9,8,10) 120.0232 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.0169 -DE/DX = 0.0 ! ! A20 A(8,10,12) 120.467 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.5161 -DE/DX = 0.0 ! ! A22 A(4,12,10) 119.4059 -DE/DX = 0.0 ! ! A23 A(4,12,13) 120.4133 -DE/DX = 0.0 ! ! A24 A(10,12,13) 120.1808 -DE/DX = 0.0 ! ! A25 A(1,14,4) 105.2695 -DE/DX = 0.0 ! ! A26 A(1,14,15) 112.2627 -DE/DX = 0.0 ! ! A27 A(1,14,16) 112.2658 -DE/DX = 0.0 ! ! A28 A(4,14,15) 111.6069 -DE/DX = 0.0 ! ! A29 A(4,14,16) 111.6128 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.009 -DE/DX = 0.0 ! ! A31 A(1,17,5) 105.2716 -DE/DX = 0.0 ! ! A32 A(1,17,18) 112.2649 -DE/DX = 0.0 ! ! A33 A(1,17,19) 112.2675 -DE/DX = 0.0 ! ! A34 A(5,17,18) 111.6047 -DE/DX = 0.0 ! ! A35 A(5,17,19) 111.6115 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0065 -DE/DX = 0.0 ! ! D1 D(2,1,14,4) -114.1273 -DE/DX = 0.0 ! ! D2 D(2,1,14,15) 124.2573 -DE/DX = 0.0 ! ! D3 D(2,1,14,16) 7.4971 -DE/DX = 0.0 ! ! D4 D(3,1,14,4) 114.1311 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) -7.4843 -DE/DX = 0.0 ! ! D6 D(3,1,14,16) -124.2445 -DE/DX = 0.0 ! ! D7 D(17,1,14,4) 0.0008 -DE/DX = 0.0 ! ! D8 D(17,1,14,15) -121.6145 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) 121.6253 -DE/DX = 0.0 ! ! D10 D(2,1,17,5) 114.13 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -7.4853 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) -124.2449 -DE/DX = 0.0 ! ! D13 D(3,1,17,5) -114.1262 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) 124.2586 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) 7.4989 -DE/DX = 0.0 ! ! D16 D(14,1,17,5) 0.0007 -DE/DX = 0.0 ! ! D17 D(14,1,17,18) -121.6146 -DE/DX = 0.0 ! ! D18 D(14,1,17,19) 121.6258 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -0.004 -DE/DX = 0.0 ! ! D20 D(12,4,5,17) 179.999 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) -180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,17) 0.003 -DE/DX = 0.0 ! ! D23 D(5,4,12,10) -0.0023 -DE/DX = 0.0 ! ! D24 D(5,4,12,13) -180.0089 -DE/DX = 0.0 ! ! D25 D(14,4,12,10) 179.9933 -DE/DX = 0.0 ! ! D26 D(14,4,12,13) -0.0134 -DE/DX = 0.0 ! ! D27 D(5,4,14,1) -0.0023 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) 122.0386 -DE/DX = 0.0 ! ! D29 D(5,4,14,16) -122.0504 -DE/DX = 0.0 ! ! D30 D(12,4,14,1) -179.998 -DE/DX = 0.0 ! ! D31 D(12,4,14,15) -57.9572 -DE/DX = 0.0 ! ! D32 D(12,4,14,16) 57.9539 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -180.0046 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) 0.0007 -DE/DX = 0.0 ! ! D35 D(17,5,6,7) -0.0079 -DE/DX = 0.0 ! ! D36 D(17,5,6,8) -180.0026 -DE/DX = 0.0 ! ! D37 D(4,5,17,1) -0.0022 -DE/DX = 0.0 ! ! D38 D(4,5,17,18) 122.0415 -DE/DX = 0.0 ! ! D39 D(4,5,17,19) -122.0528 -DE/DX = 0.0 ! ! D40 D(6,5,17,1) 180.001 -DE/DX = 0.0 ! ! D41 D(6,5,17,18) -57.9554 -DE/DX = 0.0 ! ! D42 D(6,5,17,19) 57.9504 -DE/DX = 0.0 ! ! D43 D(5,6,8,9) -179.9862 -DE/DX = 0.0 ! ! D44 D(5,6,8,10) 0.009 -DE/DX = 0.0 ! ! D45 D(7,6,8,9) 0.0191 -DE/DX = 0.0 ! ! D46 D(7,6,8,10) 180.0143 -DE/DX = 0.0 ! ! D47 D(6,8,10,11) 179.9806 -DE/DX = 0.0 ! ! D48 D(6,8,10,12) -0.0155 -DE/DX = 0.0 ! ! D49 D(9,8,10,11) -0.0242 -DE/DX = 0.0 ! ! D50 D(9,8,10,12) 179.9797 -DE/DX = 0.0 ! ! D51 D(8,10,12,4) 0.012 -DE/DX = 0.0 ! ! D52 D(8,10,12,13) 180.0186 -DE/DX = 0.0 ! ! D53 D(11,10,12,4) -179.9841 -DE/DX = 0.0 ! ! 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N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:16:44 2017.