Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10256. 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 09-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise3\Cheletase\Chel_PM6_Min.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00133 2.01436 1.42717 C -0.00129 0.80944 0.72783 C -0.00129 0.80944 -0.69142 C -0.00133 2.01436 -1.39075 C -0.00137 3.2231 -0.67965 C -0.00137 3.2231 0.71607 H -0.00132 2.01978 2.51559 H -0.00132 2.01978 -2.47917 H -0.00139 4.16659 -1.22435 H -0.00139 4.16659 1.26076 C -0.00129 -0.53677 -1.3313 H -0.87655 -0.67042 -2.00067 H 0.87387 -0.67045 -2.00075 C -0.00129 -0.53677 1.36771 H -0.87655 -0.67042 2.03709 H 0.87387 -0.67045 2.03717 S 0.01988 -2.40757 -0.01078 O 1.26544 -3.14299 -0.01078 O -1.22549 -3.14324 -0.01078 Add virtual bond connecting atoms S17 and C11 Dist= 4.33D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.39D+00. The following ModRedundant input section has been read: B 14 17 F B 11 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 estimate D2E/DX2 ! ! R2 R(1,6) 1.4024 estimate D2E/DX2 ! ! R3 R(1,7) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4193 estimate D2E/DX2 ! ! R5 R(2,14) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.3932 estimate D2E/DX2 ! ! R7 R(3,11) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.4024 estimate D2E/DX2 ! ! R9 R(4,8) 1.0884 estimate D2E/DX2 ! ! R10 R(5,6) 1.3957 estimate D2E/DX2 ! ! R11 R(5,9) 1.0894 estimate D2E/DX2 ! ! R12 R(6,10) 1.0894 estimate D2E/DX2 ! ! R13 R(11,12) 1.11 estimate D2E/DX2 ! ! R14 R(11,13) 1.1099 estimate D2E/DX2 ! ! R15 R(11,17) 2.29 Frozen ! ! R16 R(14,15) 1.11 estimate D2E/DX2 ! ! R17 R(14,16) 1.1099 estimate D2E/DX2 ! ! R18 R(14,17) 2.3239 Frozen ! ! R19 R(17,18) 1.4465 estimate D2E/DX2 ! ! R20 R(17,19) 1.4464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.4011 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.4166 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1823 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1309 estimate D2E/DX2 ! ! A5 A(1,2,14) 124.4467 estimate D2E/DX2 ! ! A6 A(3,2,14) 115.4224 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1309 estimate D2E/DX2 ! ! A8 A(2,3,11) 115.4224 estimate D2E/DX2 ! ! A9 A(4,3,11) 124.4467 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4011 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.4166 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.1823 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.468 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.5332 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.9988 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.468 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.5332 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9988 estimate D2E/DX2 ! ! A19 A(3,11,12) 111.5701 estimate D2E/DX2 ! ! A20 A(3,11,13) 111.5737 estimate D2E/DX2 ! ! A21 A(3,11,17) 119.3596 estimate D2E/DX2 ! ! A22 A(12,11,13) 104.0943 estimate D2E/DX2 ! ! A23 A(12,11,17) 104.8729 estimate D2E/DX2 ! ! A24 A(13,11,17) 104.0123 estimate D2E/DX2 ! ! A25 A(2,14,15) 111.5701 estimate D2E/DX2 ! ! A26 A(2,14,16) 111.5737 estimate D2E/DX2 ! ! A27 A(2,14,17) 118.1918 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.0943 estimate D2E/DX2 ! ! A29 A(15,14,17) 105.5437 estimate D2E/DX2 ! ! A30 A(16,14,17) 104.6932 estimate D2E/DX2 ! ! A31 A(11,17,14) 71.5977 estimate D2E/DX2 ! ! A32 A(11,17,18) 115.0439 estimate D2E/DX2 ! ! A33 A(11,17,19) 114.0508 estimate D2E/DX2 ! ! A34 A(14,17,18) 114.6538 estimate D2E/DX2 ! ! A35 A(14,17,19) 113.6781 estimate D2E/DX2 ! ! A36 A(18,17,19) 118.8699 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -179.9978 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9997 estimate D2E/DX2 ! ! D4 D(7,1,2,14) 0.0022 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0003 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9992 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9997 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0009 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) -179.9982 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 179.9982 estimate D2E/DX2 ! ! D12 D(14,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,14,15) 57.986 estimate D2E/DX2 ! ! D14 D(1,2,14,16) -57.9835 estimate D2E/DX2 ! ! D15 D(1,2,14,17) -179.4096 estimate D2E/DX2 ! ! D16 D(3,2,14,15) -122.0122 estimate D2E/DX2 ! ! D17 D(3,2,14,16) 122.0183 estimate D2E/DX2 ! ! D18 D(3,2,14,17) 0.5922 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -0.0003 estimate D2E/DX2 ! ! D20 D(2,3,4,8) 179.9997 estimate D2E/DX2 ! ! D21 D(11,3,4,5) 179.9978 estimate D2E/DX2 ! ! D22 D(11,3,4,8) -0.0022 estimate D2E/DX2 ! ! D23 D(2,3,11,12) 122.0122 estimate D2E/DX2 ! ! D24 D(2,3,11,13) -122.0183 estimate D2E/DX2 ! ! D25 D(2,3,11,17) -0.6077 estimate D2E/DX2 ! ! D26 D(4,3,11,12) -57.986 estimate D2E/DX2 ! ! D27 D(4,3,11,13) 57.9835 estimate D2E/DX2 ! ! D28 D(4,3,11,17) 179.3941 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0003 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9992 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9997 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0009 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9988 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9988 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0 estimate D2E/DX2 ! ! D37 D(3,11,17,14) 0.6718 estimate D2E/DX2 ! ! D38 D(3,11,17,18) -108.5838 estimate D2E/DX2 ! ! D39 D(3,11,17,19) 109.0325 estimate D2E/DX2 ! ! D40 D(12,11,17,14) -125.1901 estimate D2E/DX2 ! ! D41 D(12,11,17,18) 125.5543 estimate D2E/DX2 ! ! D42 D(12,11,17,19) -16.8294 estimate D2E/DX2 ! ! D43 D(13,11,17,14) 125.7861 estimate D2E/DX2 ! ! D44 D(13,11,17,18) 16.5304 estimate D2E/DX2 ! ! D45 D(13,11,17,19) -125.8533 estimate D2E/DX2 ! ! D46 D(2,14,17,11) -0.6644 estimate D2E/DX2 ! ! D47 D(2,14,17,18) 109.1011 estimate D2E/DX2 ! ! D48 D(2,14,17,19) -109.5147 estimate D2E/DX2 ! ! D49 D(15,14,17,11) 124.9302 estimate D2E/DX2 ! ! D50 D(15,14,17,18) -125.3044 estimate D2E/DX2 ! ! D51 D(15,14,17,19) 16.0799 estimate D2E/DX2 ! ! D52 D(16,14,17,11) -125.5433 estimate D2E/DX2 ! ! D53 D(16,14,17,18) -15.7778 estimate D2E/DX2 ! ! D54 D(16,14,17,19) 125.6064 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001327 2.014357 1.427167 2 6 0 -0.001290 0.809444 0.727835 3 6 0 -0.001290 0.809444 -0.691419 4 6 0 -0.001327 2.014357 -1.390751 5 6 0 -0.001371 3.223103 -0.679654 6 6 0 -0.001371 3.223103 0.716070 7 1 0 -0.001323 2.019784 2.515586 8 1 0 -0.001323 2.019784 -2.479170 9 1 0 -0.001386 4.166588 -1.224349 10 1 0 -0.001386 4.166588 1.260765 11 6 0 -0.001290 -0.536774 -1.331296 12 1 0 -0.876550 -0.670424 -2.000670 13 1 0 0.873865 -0.670445 -2.000751 14 6 0 -0.001290 -0.536774 1.367712 15 1 0 -0.876550 -0.670424 2.037086 16 1 0 0.873865 -0.670445 2.037167 17 16 0 0.019880 -2.407573 -0.010779 18 8 0 1.265441 -3.142987 -0.010779 19 8 0 -1.225494 -3.143243 -0.010779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393155 0.000000 3 C 2.437257 1.419254 0.000000 4 C 2.817918 2.437257 1.393155 0.000000 5 C 2.428942 2.794061 2.413688 1.402400 0.000000 6 C 1.402400 2.413688 2.794061 2.428942 1.395724 7 H 1.088433 2.158929 3.427799 3.906341 3.414313 8 H 3.906341 3.427799 2.158929 1.088433 2.164771 9 H 3.415060 3.883483 3.399181 2.158654 1.089429 10 H 2.158654 3.399181 3.883483 3.415060 2.157635 11 C 3.757311 2.460147 1.490552 2.551824 3.815929 12 H 4.441186 3.225032 2.161071 2.888956 4.203638 13 H 4.441255 3.225081 2.161092 2.888983 4.203695 14 C 2.551824 1.490552 2.460147 3.757311 4.281166 15 H 2.888956 2.161071 3.225032 4.441186 4.827646 16 H 2.888983 2.161092 3.225081 4.441255 4.827719 17 S 4.649903 3.300787 3.288300 4.632303 5.670304 18 O 5.501871 4.215669 4.205899 5.487004 6.525282 19 O 5.492459 4.203327 4.193528 5.477567 6.517379 6 7 8 9 10 6 C 0.000000 7 H 2.164771 0.000000 8 H 3.414313 4.994756 0.000000 9 H 2.157635 4.312294 2.486633 0.000000 10 H 1.089429 2.486633 4.312294 2.485114 0.000000 11 C 4.281166 4.618927 2.802428 4.704578 5.370325 12 H 4.827646 5.329147 2.869182 4.976472 5.899115 13 H 4.827719 5.329220 2.869176 4.976520 5.899190 14 C 3.815929 2.802428 4.618927 5.370325 4.704578 15 H 4.203638 2.869182 5.329147 5.899115 4.976472 16 H 4.203695 2.869176 5.329220 5.899190 4.976520 17 S 5.677435 5.097495 5.069013 6.685267 6.696033 18 O 6.531479 5.885696 5.861045 7.517146 7.526723 19 O 6.523584 5.876901 5.852213 7.510314 7.519900 11 12 13 14 15 11 C 0.000000 12 H 1.109957 0.000000 13 H 1.109925 1.750415 0.000000 14 C 2.699008 3.482806 3.482859 0.000000 15 H 3.482806 4.037756 4.400918 1.109957 0.000000 16 H 3.482859 4.400918 4.037918 1.109925 1.750415 17 S 2.290000 2.789433 2.776129 2.323913 2.831082 18 O 3.184449 3.829015 3.197934 3.208923 3.859461 19 O 3.167983 3.193158 3.805526 3.192584 3.229605 16 17 18 19 16 H 0.000000 17 S 2.817976 0.000000 18 O 3.234328 1.446463 0.000000 19 O 3.836160 1.446432 2.490935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170936 1.405919 0.000915 2 6 0 0.961672 0.714154 -0.003862 3 6 0 0.952775 -0.705072 -0.003928 4 6 0 2.153271 -1.411944 0.000783 5 6 0 3.366442 -0.708438 0.005569 6 6 0 3.375191 0.687258 0.005634 7 1 0 2.183186 2.494282 0.000991 8 1 0 2.151875 -2.500376 0.000758 9 1 0 4.306487 -1.259037 0.009272 10 1 0 4.322065 1.226028 0.009388 11 6 0 -0.397417 -1.336498 -0.009300 12 1 0 -0.531786 -2.005002 -0.885115 13 1 0 -0.538754 -2.005121 0.865287 14 6 0 -0.380498 1.362457 -0.009174 15 1 0 -0.506475 2.032675 -0.884926 16 1 0 -0.513441 2.032718 0.865475 17 16 0 -2.259970 -0.004280 0.004508 18 8 0 -3.000306 0.000303 1.247141 19 8 0 -2.990678 0.000359 -1.243775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274201 0.5258996 0.4788005 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 327.0783464819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.516776268905E-01 A.U. after 22 cycles NFock= 21 Conv=0.94D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.18317 -1.10013 -1.08891 -0.99134 -0.97407 Alpha occ. eigenvalues -- -0.87439 -0.85178 -0.77501 -0.74894 -0.72613 Alpha occ. eigenvalues -- -0.62509 -0.58048 -0.57704 -0.57093 -0.55157 Alpha occ. eigenvalues -- -0.54899 -0.54069 -0.51862 -0.51673 -0.50931 Alpha occ. eigenvalues -- -0.46375 -0.45757 -0.45284 -0.44981 -0.44445 Alpha occ. eigenvalues -- -0.41080 -0.35719 -0.34122 -0.33640 Alpha virt. eigenvalues -- -0.07298 0.00560 0.00824 0.01130 0.07117 Alpha virt. eigenvalues -- 0.08409 0.09382 0.14003 0.14387 0.17441 Alpha virt. eigenvalues -- 0.17517 0.17992 0.18238 0.19069 0.19117 Alpha virt. eigenvalues -- 0.19491 0.20527 0.21195 0.21920 0.22183 Alpha virt. eigenvalues -- 0.22364 0.22619 0.23078 0.24081 0.24336 Alpha virt. eigenvalues -- 0.24607 0.26591 0.29040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.187280 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.947156 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.952482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184178 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143585 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140435 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.847793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848359 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853931 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854186 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.548655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837900 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839474 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.554507 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840115 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.105049 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.737645 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.738658 Mulliken charges: 1 1 C -0.187280 2 C 0.052844 3 C 0.047518 4 C -0.184178 5 C -0.143585 6 C -0.140435 7 H 0.152207 8 H 0.151641 9 H 0.146069 10 H 0.145814 11 C -0.548655 12 H 0.162100 13 H 0.160526 14 C -0.554507 15 H 0.161387 16 H 0.159885 17 S 1.894951 18 O -0.737645 19 O -0.738658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035073 2 C 0.052844 3 C 0.047518 4 C -0.032537 5 C 0.002484 6 C 0.005380 11 C -0.226029 14 C -0.233235 17 S 1.894951 18 O -0.737645 19 O -0.738658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9336 Y= -0.1080 Z= 0.0507 Tot= 2.9360 N-N= 3.270783464819D+02 E-N=-5.829496591837D+02 KE=-3.396898427122D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016445 -0.001015420 0.001648195 2 6 -0.000020555 -0.031996587 -0.010099939 3 6 -0.000017752 -0.031540179 0.010877200 4 6 0.000016127 -0.001311318 -0.001791068 5 6 0.000002049 0.000272928 0.000410554 6 6 0.000002088 0.000237251 -0.000415502 7 1 -0.000006629 0.000187833 -0.000532409 8 1 -0.000006735 0.000226876 0.000529038 9 1 -0.000003816 -0.000482781 0.000211743 10 1 -0.000003837 -0.000456416 -0.000210344 11 6 0.001533719 -0.035268800 -0.018027080 12 1 0.003663504 -0.004376626 0.013065708 13 1 -0.003742650 -0.003843823 0.012499179 14 6 0.001486843 -0.032358820 0.016207496 15 1 0.004038975 -0.005089045 -0.013785089 16 1 -0.004118070 -0.004590863 -0.013253841 17 16 -0.003152794 0.115766976 0.003651354 18 8 -0.016232289 0.018206543 -0.000495688 19 8 0.016545375 0.017432271 -0.000489504 ------------------------------------------------------------------- Cartesian Forces: Max 0.115766976 RMS 0.018994463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076942287 RMS 0.013953030 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 DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 2425674 trying DSYEV. Eigenvalues --- 0.00436 0.00998 0.01430 0.01627 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02140 Eigenvalues --- 0.02351 0.03472 0.04255 0.05553 0.05627 Eigenvalues --- 0.05696 0.09234 0.10199 0.10366 0.12047 Eigenvalues --- 0.12187 0.13573 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22539 0.23471 0.24174 Eigenvalues --- 0.24676 0.32028 0.32605 0.32605 0.32608 Eigenvalues --- 0.32608 0.33135 0.34879 0.34879 0.34994 Eigenvalues --- 0.34994 0.38940 0.41783 0.44141 0.45687 Eigenvalues --- 0.46114 0.46656 0.97536 0.975501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44517313D-02 EMin= 4.36432885D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.05123900 RMS(Int)= 0.00193497 Iteration 2 RMS(Cart)= 0.00221426 RMS(Int)= 0.00119194 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00119193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119193 Iteration 1 RMS(Cart)= 0.00006051 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00017 0.00000 0.00196 0.00201 2.63469 R2 2.65015 -0.00070 0.00000 -0.00300 -0.00305 2.64710 R3 2.05684 -0.00053 0.00000 -0.00123 -0.00123 2.05561 R4 2.68200 0.00886 0.00000 0.03267 0.03336 2.71536 R5 2.81674 -0.02271 0.00000 -0.04826 -0.04802 2.76872 R6 2.63268 0.00002 0.00000 0.00169 0.00174 2.63442 R7 2.81674 -0.02207 0.00000 -0.04680 -0.04646 2.77028 R8 2.65015 -0.00070 0.00000 -0.00301 -0.00306 2.64709 R9 2.05684 -0.00053 0.00000 -0.00122 -0.00122 2.05562 R10 2.63754 -0.00164 0.00000 -0.00625 -0.00636 2.63118 R11 2.05872 -0.00052 0.00000 -0.00121 -0.00121 2.05751 R12 2.05872 -0.00050 0.00000 -0.00116 -0.00116 2.05756 R13 2.09751 -0.01024 0.00000 -0.02522 -0.02522 2.07230 R14 2.09745 -0.01003 0.00000 -0.02469 -0.02469 2.07277 R15 4.32747 -0.07670 0.00000 0.00000 0.00000 4.32747 R16 2.09751 -0.01089 0.00000 -0.02680 -0.02680 2.07071 R17 2.09745 -0.01069 0.00000 -0.02631 -0.02631 2.07114 R18 4.39156 -0.07694 0.00000 0.00000 0.00000 4.39156 R19 2.73342 -0.02323 0.00000 -0.02042 -0.02042 2.71300 R20 2.73336 -0.02311 0.00000 -0.02031 -0.02031 2.71305 A1 2.08394 0.00167 0.00000 0.01277 0.01291 2.09686 A2 2.10167 -0.00064 0.00000 -0.00549 -0.00556 2.09610 A3 2.09758 -0.00103 0.00000 -0.00728 -0.00735 2.09023 A4 2.09668 -0.00213 0.00000 -0.01136 -0.01149 2.08519 A5 2.17200 -0.01066 0.00000 -0.06057 -0.06116 2.11084 A6 2.01450 0.01279 0.00000 0.07193 0.07265 2.08715 A7 2.09668 -0.00201 0.00000 -0.01098 -0.01116 2.08552 A8 2.01450 0.01318 0.00000 0.07307 0.07390 2.08840 A9 2.17200 -0.01117 0.00000 -0.06209 -0.06274 2.10926 A10 2.08394 0.00165 0.00000 0.01268 0.01284 2.09678 A11 2.10167 -0.00059 0.00000 -0.00526 -0.00534 2.09632 A12 2.09758 -0.00106 0.00000 -0.00742 -0.00750 2.09008 A13 2.10256 0.00041 0.00000 -0.00156 -0.00156 2.10101 A14 2.08625 -0.00027 0.00000 0.00051 0.00051 2.08675 A15 2.09437 -0.00015 0.00000 0.00105 0.00105 2.09543 A16 2.10256 0.00041 0.00000 -0.00154 -0.00154 2.10102 A17 2.08625 -0.00025 0.00000 0.00055 0.00056 2.08680 A18 2.09437 -0.00016 0.00000 0.00099 0.00099 2.09536 A19 1.94726 0.01351 0.00000 0.05269 0.04824 1.99551 A20 1.94733 0.01278 0.00000 0.05199 0.04815 1.99548 A21 2.08322 -0.03409 0.00000 -0.12515 -0.12566 1.95756 A22 1.81679 0.00057 0.00000 0.05044 0.04791 1.86470 A23 1.83038 0.00477 0.00000 -0.00967 -0.00907 1.82131 A24 1.81536 0.00551 0.00000 -0.00428 -0.00348 1.81187 A25 1.94726 0.01382 0.00000 0.05529 0.05058 1.99785 A26 1.94733 0.01312 0.00000 0.05466 0.05053 1.99786 A27 2.06284 -0.03305 0.00000 -0.12184 -0.12250 1.94034 A28 1.81679 0.00080 0.00000 0.05166 0.04885 1.86564 A29 1.84209 0.00369 0.00000 -0.01527 -0.01440 1.82769 A30 1.82724 0.00440 0.00000 -0.01015 -0.00909 1.81815 A31 1.24962 0.04117 0.00000 0.10204 0.10165 1.35127 A32 2.00789 -0.01306 0.00000 -0.03085 -0.03046 1.97743 A33 1.99056 -0.01196 0.00000 -0.02625 -0.02597 1.96460 A34 2.00109 -0.01296 0.00000 -0.02683 -0.02602 1.97506 A35 1.98406 -0.01186 0.00000 -0.02236 -0.02166 1.96240 A36 2.07467 0.01497 0.00000 0.02595 0.02440 2.09907 D1 0.00001 0.00002 0.00000 0.00007 0.00006 0.00007 D2 -3.14155 -0.00003 0.00000 -0.00003 0.00000 -3.14155 D3 -3.14159 0.00001 0.00000 -0.00002 -0.00003 3.14156 D4 0.00004 -0.00004 0.00000 -0.00012 -0.00010 -0.00006 D5 -0.00001 -0.00002 0.00000 -0.00006 -0.00005 -0.00006 D6 -3.14158 -0.00001 0.00000 -0.00009 -0.00009 3.14152 D7 3.14159 -0.00001 0.00000 0.00003 0.00005 -3.14155 D8 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D9 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D10 -3.14156 -0.00004 0.00000 -0.00010 -0.00007 3.14155 D11 3.14156 0.00005 0.00000 0.00007 0.00004 -3.14158 D12 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 D13 1.01205 0.00911 0.00000 0.06828 0.07059 1.08263 D14 -1.01200 -0.00893 0.00000 -0.06568 -0.06795 -1.07995 D15 -3.13129 -0.00029 0.00000 -0.00282 -0.00280 -3.13409 D16 -2.12951 0.00906 0.00000 0.06818 0.07053 -2.05899 D17 2.12962 -0.00898 0.00000 -0.06578 -0.06801 2.06161 D18 0.01034 -0.00034 0.00000 -0.00292 -0.00287 0.00747 D19 -0.00001 -0.00002 0.00000 -0.00005 -0.00004 -0.00004 D20 3.14159 -0.00001 0.00000 0.00004 0.00005 -3.14155 D21 3.14155 0.00003 0.00000 0.00004 0.00002 3.14157 D22 -0.00004 0.00004 0.00000 0.00012 0.00010 0.00007 D23 2.12951 -0.00872 0.00000 -0.06591 -0.06801 2.06150 D24 -2.12962 0.00861 0.00000 0.06321 0.06521 -2.06441 D25 -0.01061 0.00035 0.00000 0.00306 0.00299 -0.00761 D26 -1.01205 -0.00877 0.00000 -0.06599 -0.06807 -1.08011 D27 1.01200 0.00857 0.00000 0.06312 0.06515 1.07716 D28 3.13102 0.00031 0.00000 0.00297 0.00294 3.13395 D29 0.00001 0.00002 0.00000 0.00006 0.00005 0.00006 D30 3.14158 0.00001 0.00000 0.00008 0.00008 -3.14153 D31 -3.14159 0.00001 0.00000 -0.00003 -0.00003 3.14156 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D33 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D34 3.14157 -0.00001 0.00000 0.00002 0.00003 -3.14158 D35 -3.14157 0.00001 0.00000 -0.00003 -0.00004 3.14158 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.01173 -0.00029 0.00000 -0.00335 -0.00330 0.00843 D38 -1.89515 -0.00384 0.00000 -0.01778 -0.01703 -1.91217 D39 1.90298 0.00374 0.00000 0.01378 0.01335 1.91633 D40 -2.18498 0.00211 0.00000 0.02534 0.02403 -2.16095 D41 2.19134 -0.00144 0.00000 0.01091 0.01030 2.20163 D42 -0.29373 0.00614 0.00000 0.04247 0.04068 -0.25305 D43 2.19538 -0.00223 0.00000 -0.02483 -0.02386 2.17153 D44 0.28851 -0.00578 0.00000 -0.03926 -0.03758 0.25093 D45 -2.19655 0.00180 0.00000 -0.00770 -0.00720 -2.20376 D46 -0.01160 0.00027 0.00000 0.00325 0.00322 -0.00838 D47 1.90417 0.00330 0.00000 0.01144 0.01082 1.91499 D48 -1.91139 -0.00325 0.00000 -0.00781 -0.00748 -1.91887 D49 2.18044 -0.00193 0.00000 -0.02382 -0.02244 2.15801 D50 -2.18697 0.00110 0.00000 -0.01563 -0.01483 -2.20181 D51 0.28065 -0.00545 0.00000 -0.03487 -0.03313 0.24752 D52 -2.19114 0.00206 0.00000 0.02353 0.02248 -2.16867 D53 -0.27537 0.00508 0.00000 0.03172 0.03008 -0.24529 D54 2.19225 -0.00146 0.00000 0.01247 0.01178 2.20403 Item Value Threshold Converged? Maximum Force 0.034698 0.000450 NO RMS Force 0.009198 0.000300 NO Maximum Displacement 0.224149 0.001800 NO RMS Displacement 0.052232 0.001200 NO Predicted change in Energy=-1.931967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001039 1.977879 1.423032 2 6 0 -0.000503 0.763801 0.737572 3 6 0 -0.000482 0.763209 -0.699335 4 6 0 -0.001022 1.976368 -1.386136 5 6 0 -0.001632 3.185203 -0.678389 6 6 0 -0.001637 3.185948 0.713970 7 1 0 -0.001088 1.990203 2.510745 8 1 0 -0.001051 1.987668 -2.473865 9 1 0 -0.002113 4.127266 -1.224259 10 1 0 -0.002123 4.128656 1.258785 11 6 0 0.000136 -0.511030 -1.424166 12 1 0 -0.881062 -0.671403 -2.056883 13 1 0 0.880344 -0.669304 -2.059218 14 6 0 0.000077 -0.510021 1.461462 15 1 0 -0.880709 -0.673898 2.092398 16 1 0 0.879948 -0.671982 2.094561 17 16 0 0.017121 -2.310423 -0.007835 18 8 0 1.262662 -3.024372 -0.011717 19 8 0 -1.227340 -3.026307 -0.011735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394217 0.000000 3 C 2.445376 1.436907 0.000000 4 C 2.809168 2.445497 1.394077 0.000000 5 C 2.423551 2.805019 2.422085 1.400781 0.000000 6 C 1.400785 2.422262 2.804835 2.423537 1.392360 7 H 1.087783 2.155969 3.436587 3.896905 3.405672 8 H 3.896909 3.436739 2.155982 1.087787 2.158199 9 H 3.409987 3.893800 3.404766 2.156981 1.088787 10 H 2.157039 3.404983 3.893645 3.409978 2.154704 11 C 3.781694 2.509643 1.465969 2.487689 3.770719 12 H 4.461271 3.262541 2.162514 2.869680 4.188920 13 H 4.462116 3.263697 2.162690 2.868698 4.188293 14 C 2.488197 1.465141 2.508019 3.780336 4.270087 15 H 2.872941 2.162705 3.260958 4.460713 4.831428 16 H 2.872082 2.162888 3.262021 4.461515 4.831595 17 S 4.520758 3.163353 3.150507 4.502957 5.536416 18 O 5.355181 4.062915 4.051434 5.337914 6.371947 19 O 5.348294 4.053580 4.042079 5.331003 6.366289 6 7 8 9 10 6 C 0.000000 7 H 2.158288 0.000000 8 H 3.405608 4.984610 0.000000 9 H 2.154719 4.303173 2.477780 0.000000 10 H 1.088816 2.477980 4.303081 2.483045 0.000000 11 C 4.270747 4.662584 2.710232 4.642603 5.359563 12 H 4.830132 5.359265 2.831775 4.949044 5.899725 13 H 4.830263 5.360454 2.829893 4.948028 5.899857 14 C 3.770800 2.711478 4.661035 5.358874 4.643103 15 H 4.191806 2.836579 5.358030 5.901129 4.952913 16 H 4.191282 2.834900 5.359143 5.901303 4.952039 17 S 5.543596 4.983870 4.955323 6.551634 6.562502 18 O 6.379119 5.753768 5.725355 7.363141 7.374257 19 O 6.373469 5.747344 5.718900 7.358329 7.369455 11 12 13 14 15 11 C 0.000000 12 H 1.096613 0.000000 13 H 1.096862 1.761409 0.000000 14 C 2.885628 3.630593 3.632551 0.000000 15 H 3.628862 4.149282 4.509684 1.095774 0.000000 16 H 3.630622 4.509506 4.153780 1.096001 1.760659 17 S 2.290000 2.773395 2.765248 2.323913 2.809857 18 O 3.147360 3.783480 3.144006 3.175900 3.813931 19 O 3.135009 3.138170 3.766959 3.163630 3.175115 16 17 18 19 16 H 0.000000 17 S 2.801612 0.000000 18 O 3.180663 1.435656 0.000000 19 O 3.797366 1.435684 2.490003 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110106 1.401318 0.000694 2 6 0 0.891644 0.723693 -0.003128 3 6 0 0.881796 -0.713181 -0.003177 4 6 0 2.090501 -1.407782 0.000572 5 6 0 3.303864 -0.707836 0.004301 6 6 0 3.313578 0.684490 0.004365 7 1 0 2.129436 2.488929 0.000741 8 1 0 2.094795 -2.495561 0.000531 9 1 0 4.242387 -1.259763 0.007150 10 1 0 4.259770 1.223221 0.007264 11 6 0 -0.397079 -1.429790 -0.007132 12 1 0 -0.558383 -2.061438 -0.888927 13 1 0 -0.562575 -2.063831 0.872476 14 6 0 -0.377483 1.455772 -0.007050 15 1 0 -0.534154 2.087773 -0.888384 16 1 0 -0.538496 2.089880 0.872268 17 16 0 -2.187361 -0.001898 0.003510 18 8 0 -2.905753 -0.001212 1.246500 19 8 0 -2.898817 -0.001156 -1.243494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4409389 0.5540059 0.4984783 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 328.8398951567 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000075 0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.288710182193E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012233 0.000743376 0.000091955 2 6 -0.000001789 -0.014817842 -0.019697403 3 6 -0.000001838 -0.014755681 0.019900329 4 6 0.000013110 0.000705764 -0.000180714 5 6 0.000000213 0.001686809 -0.000312309 6 6 -0.000000005 0.001647083 0.000311760 7 1 -0.000002691 0.000049715 0.000385711 8 1 -0.000003043 0.000074540 -0.000390663 9 1 -0.000002261 0.000028819 -0.000112556 10 1 -0.000002112 0.000028999 0.000114737 11 6 0.001191837 -0.050643830 0.012835487 12 1 0.000732030 -0.003066040 0.007936693 13 1 -0.000860353 -0.002692468 0.007634589 14 6 0.001154710 -0.048614271 -0.013957242 15 1 0.000754305 -0.003576934 -0.008375829 16 1 -0.000874649 -0.003217379 -0.008083027 17 16 -0.002328514 0.114325945 0.002200252 18 8 -0.007709750 0.011324840 -0.000154043 19 8 0.007928567 0.010768556 -0.000147727 ------------------------------------------------------------------- Cartesian Forces: Max 0.114325945 RMS 0.018855575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077164486 RMS 0.011556244 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= -2.28D-02 DEPred=-1.93D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0941D+00 Trust test= 1.18D+00 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.01073 0.01415 0.01639 0.02083 Eigenvalues --- 0.02100 0.02105 0.02118 0.02135 0.02139 Eigenvalues --- 0.02695 0.04281 0.05052 0.05203 0.05979 Eigenvalues --- 0.06270 0.08115 0.08651 0.09044 0.11445 Eigenvalues --- 0.11658 0.12616 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.17135 0.22000 0.22822 0.24201 Eigenvalues --- 0.24681 0.32224 0.32340 0.32605 0.32606 Eigenvalues --- 0.32608 0.33590 0.34879 0.34882 0.34994 Eigenvalues --- 0.35007 0.40446 0.41763 0.44492 0.45868 Eigenvalues --- 0.46109 0.47026 0.95756 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.49078846D-03 EMin= 4.34452312D-03 Quartic linear search produced a step of 1.05370. Iteration 1 RMS(Cart)= 0.05662263 RMS(Int)= 0.00439580 Iteration 2 RMS(Cart)= 0.00356301 RMS(Int)= 0.00369442 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00369441 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00369441 Iteration 1 RMS(Cart)= 0.00014858 RMS(Int)= 0.00002748 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00002820 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 0.00291 0.00211 0.01291 0.01512 2.64981 R2 2.64710 0.00091 -0.00322 0.00493 0.00159 2.64869 R3 2.05561 0.00039 -0.00129 0.00367 0.00238 2.05799 R4 2.71536 -0.00964 0.03515 -0.05142 -0.01469 2.70067 R5 2.76872 -0.00658 -0.05060 0.03241 -0.01756 2.75116 R6 2.63442 0.00297 0.00184 0.01347 0.01542 2.64985 R7 2.77028 -0.00634 -0.04895 0.03180 -0.01625 2.75403 R8 2.64709 0.00094 -0.00322 0.00506 0.00173 2.64882 R9 2.05562 0.00039 -0.00128 0.00369 0.00241 2.05803 R10 2.63118 -0.00064 -0.00670 -0.00066 -0.00758 2.62359 R11 2.05751 0.00008 -0.00128 0.00189 0.00061 2.05812 R12 2.05756 0.00008 -0.00122 0.00183 0.00061 2.05818 R13 2.07230 -0.00472 -0.02657 0.00033 -0.02624 2.04606 R14 2.07277 -0.00472 -0.02601 -0.00031 -0.02632 2.04645 R15 4.32747 -0.07682 0.00000 0.00000 0.00000 4.32747 R16 2.07071 -0.00489 -0.02824 0.00110 -0.02714 2.04358 R17 2.07114 -0.00490 -0.02773 0.00052 -0.02720 2.04394 R18 4.39156 -0.07716 0.00000 0.00000 0.00000 4.39156 R19 2.71300 -0.01232 -0.02152 -0.00303 -0.02455 2.68845 R20 2.71305 -0.01224 -0.02140 -0.00299 -0.02439 2.68866 A1 2.09686 0.00159 0.01361 0.01514 0.02906 2.12592 A2 2.09610 -0.00075 -0.00586 -0.00812 -0.01414 2.08196 A3 2.09023 -0.00084 -0.00775 -0.00702 -0.01492 2.07530 A4 2.08519 -0.00001 -0.01211 -0.00270 -0.01507 2.07011 A5 2.11084 -0.00269 -0.06444 -0.00758 -0.07330 2.03754 A6 2.08715 0.00270 0.07655 0.01028 0.08837 2.17553 A7 2.08552 -0.00003 -0.01176 -0.00304 -0.01518 2.07034 A8 2.08840 0.00288 0.07786 0.00980 0.08948 2.17788 A9 2.10926 -0.00284 -0.06611 -0.00676 -0.07430 2.03496 A10 2.09678 0.00158 0.01353 0.01513 0.02902 2.12580 A11 2.09632 -0.00072 -0.00563 -0.00803 -0.01383 2.08249 A12 2.09008 -0.00086 -0.00790 -0.00711 -0.01518 2.07490 A13 2.10101 -0.00157 -0.00164 -0.01231 -0.01396 2.08705 A14 2.08675 0.00070 0.00053 0.00543 0.00597 2.09273 A15 2.09543 0.00087 0.00111 0.00687 0.00798 2.10341 A16 2.10102 -0.00156 -0.00163 -0.01222 -0.01387 2.08715 A17 2.08680 0.00069 0.00059 0.00529 0.00589 2.09270 A18 2.09536 0.00087 0.00104 0.00692 0.00798 2.10334 A19 1.99551 0.00621 0.05083 0.00691 0.04220 2.03770 A20 1.99548 0.00587 0.05073 0.00747 0.04467 2.04015 A21 1.95756 -0.01679 -0.13240 -0.01410 -0.14795 1.80961 A22 1.86470 0.00105 0.05048 0.04960 0.09272 1.95741 A23 1.82131 0.00142 -0.00956 -0.02904 -0.03712 1.78418 A24 1.81187 0.00197 -0.00367 -0.02484 -0.02643 1.78544 A25 1.99785 0.00640 0.05330 0.00884 0.04526 2.04311 A26 1.99786 0.00606 0.05324 0.00930 0.04762 2.04547 A27 1.94034 -0.01633 -0.12908 -0.01440 -0.14515 1.79519 A28 1.86564 0.00121 0.05148 0.05211 0.09496 1.96060 A29 1.82769 0.00080 -0.01517 -0.03288 -0.04572 1.78196 A30 1.81815 0.00134 -0.00957 -0.02868 -0.03538 1.78277 A31 1.35127 0.02755 0.10711 0.00843 0.11529 1.46656 A32 1.97743 -0.00885 -0.03210 -0.01587 -0.04650 1.93093 A33 1.96460 -0.00816 -0.02736 -0.01290 -0.03908 1.92552 A34 1.97506 -0.00874 -0.02742 -0.01573 -0.04073 1.93434 A35 1.96240 -0.00805 -0.02283 -0.01292 -0.03367 1.92873 A36 2.09907 0.01034 0.02571 0.03523 0.05717 2.15624 D1 0.00007 0.00001 0.00007 -0.00004 0.00001 0.00008 D2 -3.14155 -0.00002 0.00000 0.00019 0.00025 -3.14131 D3 3.14156 0.00001 -0.00004 -0.00006 -0.00011 3.14145 D4 -0.00006 -0.00002 -0.00010 0.00017 0.00012 0.00006 D5 -0.00006 -0.00001 -0.00006 0.00004 0.00000 -0.00006 D6 3.14152 0.00000 -0.00009 -0.00001 -0.00010 3.14142 D7 -3.14155 -0.00001 0.00005 0.00006 0.00013 -3.14142 D8 0.00003 0.00000 0.00001 0.00001 0.00003 0.00005 D9 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D10 3.14155 -0.00002 -0.00008 0.00022 0.00022 -3.14142 D11 -3.14158 0.00002 0.00004 -0.00023 -0.00027 3.14133 D12 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 D13 1.08263 0.00624 0.07438 0.04590 0.12563 1.20826 D14 -1.07995 -0.00608 -0.07160 -0.04211 -0.11906 -1.19901 D15 -3.13409 -0.00020 -0.00295 -0.00108 -0.00389 -3.13798 D16 -2.05899 0.00622 0.07431 0.04614 0.12587 -1.93312 D17 2.06161 -0.00611 -0.07167 -0.04188 -0.11881 1.94279 D18 0.00747 -0.00022 -0.00302 -0.00085 -0.00364 0.00383 D19 -0.00004 -0.00001 -0.00004 0.00003 0.00002 -0.00003 D20 -3.14155 0.00000 0.00005 0.00007 0.00014 -3.14141 D21 3.14157 0.00001 0.00002 -0.00019 -0.00020 3.14137 D22 0.00007 0.00002 0.00011 -0.00015 -0.00008 -0.00002 D23 2.06150 -0.00588 -0.07166 -0.04256 -0.11897 1.94253 D24 -2.06441 0.00576 0.06871 0.03823 0.11155 -1.95286 D25 -0.00761 0.00023 0.00315 0.00088 0.00378 -0.00384 D26 -1.08011 -0.00590 -0.07172 -0.04233 -0.11874 -1.19885 D27 1.07716 0.00573 0.06865 0.03845 0.11179 1.18894 D28 3.13395 0.00021 0.00309 0.00110 0.00401 3.13797 D29 0.00006 0.00001 0.00005 -0.00004 0.00000 0.00006 D30 -3.14153 0.00000 0.00008 0.00002 0.00010 -3.14143 D31 3.14156 0.00001 -0.00004 -0.00007 -0.00012 3.14144 D32 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D33 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D34 -3.14158 0.00000 0.00003 0.00005 0.00010 -3.14149 D35 3.14158 0.00000 -0.00004 -0.00006 -0.00011 3.14147 D36 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D37 0.00843 -0.00018 -0.00348 -0.00098 -0.00419 0.00424 D38 -1.91217 -0.00174 -0.01794 0.01174 -0.00411 -1.91628 D39 1.91633 0.00179 0.01407 -0.01080 0.00231 1.91864 D40 -2.16095 0.00111 0.02532 0.01819 0.03959 -2.12137 D41 2.20163 -0.00045 0.01085 0.03091 0.03966 2.24130 D42 -0.25305 0.00308 0.04286 0.00837 0.04609 -0.20696 D43 2.17153 -0.00129 -0.02514 -0.01621 -0.03845 2.13308 D44 0.25093 -0.00285 -0.03960 -0.00349 -0.03837 0.21256 D45 -2.20376 0.00068 -0.00759 -0.02603 -0.03195 -2.23570 D46 -0.00838 0.00017 0.00339 0.00097 0.00413 -0.00424 D47 1.91499 0.00151 0.01140 -0.01192 -0.00227 1.91273 D48 -1.91887 -0.00159 -0.00788 0.01078 0.00358 -1.91529 D49 2.15801 -0.00098 -0.02364 -0.01783 -0.03737 2.12064 D50 -2.20181 0.00036 -0.01563 -0.03072 -0.04377 -2.24557 D51 0.24752 -0.00275 -0.03491 -0.00802 -0.03792 0.20960 D52 -2.16867 0.00117 0.02368 0.01602 0.03661 -2.13206 D53 -0.24529 0.00251 0.03170 0.00312 0.03021 -0.21509 D54 2.20403 -0.00059 0.01241 0.02582 0.03606 2.24008 Item Value Threshold Converged? Maximum Force 0.017264 0.000450 NO RMS Force 0.004570 0.000300 NO Maximum Displacement 0.287261 0.001800 NO RMS Displacement 0.057786 0.001200 NO Predicted change in Energy=-9.919194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000434 1.941521 1.404747 2 6 0 0.001187 0.709745 0.734713 3 6 0 0.001244 0.708138 -0.694418 4 6 0 -0.000375 1.938266 -1.367511 5 6 0 -0.002064 3.158063 -0.676973 6 6 0 -0.002085 3.159627 0.711373 7 1 0 -0.000631 1.955650 2.493696 8 1 0 -0.000519 1.950273 -2.456505 9 1 0 -0.003451 4.095689 -1.231065 10 1 0 -0.003486 4.098563 1.263299 11 6 0 0.002621 -0.489755 -1.524465 12 1 0 -0.897932 -0.691337 -2.090739 13 1 0 0.899053 -0.686267 -2.099389 14 6 0 0.002443 -0.486986 1.563770 15 1 0 -0.897851 -0.697992 2.124488 16 1 0 0.898868 -0.693256 2.132756 17 16 0 0.013022 -2.202243 -0.004144 18 8 0 1.267954 -2.872361 -0.012381 19 8 0 -1.239077 -2.877877 -0.012263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402220 0.000000 3 C 2.434693 1.429132 0.000000 4 C 2.772260 2.434874 1.402238 0.000000 5 C 2.411127 2.826150 2.449989 1.401696 0.000000 6 C 1.401625 2.449996 2.825961 2.411117 1.388346 7 H 1.089041 2.155529 3.423501 3.861246 3.391008 8 H 3.861262 3.423855 2.155888 1.089060 2.150697 9 H 3.404109 3.915217 3.429798 2.161735 1.089111 10 H 2.161678 3.429798 3.915056 3.404124 2.156200 11 C 3.806757 2.557868 1.457370 2.433091 3.744975 12 H 4.467199 3.279424 2.171810 2.871146 4.197522 13 H 4.471389 3.284379 2.173561 2.869284 4.196922 14 C 2.433709 1.455851 2.554943 3.804506 4.278706 15 H 2.879307 2.172893 3.275943 4.466472 4.849719 16 H 2.877636 2.174573 3.280632 4.470505 4.851692 17 S 4.376749 3.004284 2.991143 4.359216 5.402389 18 O 5.175955 3.872251 3.858717 5.156274 6.198438 19 O 5.173852 3.868754 3.855287 5.154252 6.197145 6 7 8 9 10 6 C 0.000000 7 H 2.150869 0.000000 8 H 3.390869 4.950204 0.000000 9 H 2.156219 4.295768 2.470733 0.000000 10 H 1.089140 2.471024 4.295592 2.494366 0.000000 11 C 4.279834 4.703790 2.611981 4.594825 5.368830 12 H 4.846060 5.369240 2.813758 4.945174 5.915467 13 H 4.848024 5.374531 2.808577 4.943238 5.917504 14 C 3.744915 2.613665 4.701367 5.367685 4.595387 15 H 4.204820 2.825444 5.366936 5.919380 4.954642 16 H 4.204373 2.820652 5.372007 5.921441 4.952952 17 S 5.409422 4.850512 4.822618 6.416350 6.427040 18 O 6.206585 5.585644 5.553427 7.187167 7.199840 19 O 6.205260 5.583598 5.551520 7.186298 7.198921 11 12 13 14 15 11 C 0.000000 12 H 1.082727 0.000000 13 H 1.082934 1.797014 0.000000 14 C 3.088236 3.769333 3.776553 0.000000 15 H 3.764183 4.215232 4.590222 1.081414 0.000000 16 H 3.770934 4.589816 4.232151 1.081606 1.796744 17 S 2.290000 2.732500 2.733731 2.323913 2.761075 18 O 3.092616 3.710458 3.044782 3.126624 3.739625 19 O 3.087345 3.036018 3.705517 3.121155 3.071488 16 17 18 19 16 H 0.000000 17 S 2.761903 0.000000 18 O 3.079989 1.422666 0.000000 19 O 3.734231 1.422779 2.507037 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042310 1.382642 0.000427 2 6 0 0.806209 0.720622 -0.001547 3 6 0 0.795319 -0.708468 -0.001616 4 6 0 2.021049 -1.389537 0.000241 5 6 0 3.245305 -0.706936 0.002114 6 6 0 3.255887 0.681370 0.002216 7 1 0 2.063513 2.471476 0.000364 8 1 0 2.025983 -2.478586 0.000039 9 1 0 4.179313 -1.267107 0.003374 10 1 0 4.198389 1.227187 0.003560 11 6 0 -0.407938 -1.530717 -0.003751 12 1 0 -0.610606 -2.095610 -0.904928 13 1 0 -0.610755 -2.104412 0.892064 14 6 0 -0.385111 1.557435 -0.003658 15 1 0 -0.589882 2.119572 -0.904507 16 1 0 -0.590255 2.127690 0.892219 17 16 0 -2.110539 0.000695 0.001861 18 8 0 -2.784298 -0.003273 1.254861 19 8 0 -2.782611 -0.002952 -1.252175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3600271 0.5874616 0.5224227 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 331.0035820745 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000143 0.000084 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.182437100915E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021840 0.004947496 -0.000156841 2 6 0.000073563 0.001736941 -0.009201691 3 6 0.000076810 0.001815919 0.008819288 4 6 0.000022923 0.005029602 0.000251297 5 6 -0.000000104 -0.002679820 -0.005442758 6 6 -0.000000474 -0.002611454 0.005433840 7 1 0.000004603 -0.000079147 0.000637297 8 1 0.000004440 -0.000086832 -0.000617777 9 1 0.000001072 -0.000434614 -0.000103705 10 1 0.000001202 -0.000436869 0.000104412 11 6 0.000430072 -0.060073053 0.045828353 12 1 -0.000852413 -0.000615335 0.001020923 13 1 0.000743900 -0.000425318 0.001138167 14 6 0.000437568 -0.059326377 -0.046358474 15 1 -0.000999718 -0.000784955 -0.001169770 16 1 0.000899751 -0.000584232 -0.001260235 17 16 -0.000974011 0.111639533 0.000679927 18 8 0.001783132 0.001576198 0.000199599 19 8 -0.001674156 0.001392316 0.000198147 ------------------------------------------------------------------- Cartesian Forces: Max 0.111639533 RMS 0.020586271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073140966 RMS 0.010187439 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 DE= -1.06D-02 DEPred=-9.92D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 8.4853D-01 1.5402D+00 Trust test= 1.07D+00 RLast= 5.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.01154 0.01393 0.01659 0.02083 Eigenvalues --- 0.02099 0.02105 0.02118 0.02135 0.02139 Eigenvalues --- 0.03206 0.04723 0.05512 0.06026 0.06232 Eigenvalues --- 0.06524 0.06867 0.07711 0.07891 0.10996 Eigenvalues --- 0.11022 0.11493 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.17027 0.22000 0.22791 0.24256 Eigenvalues --- 0.24702 0.32352 0.32439 0.32605 0.32606 Eigenvalues --- 0.32608 0.33787 0.34879 0.34883 0.34994 Eigenvalues --- 0.35016 0.40731 0.41644 0.44638 0.46086 Eigenvalues --- 0.46106 0.47091 0.96011 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14903835D-04 EMin= 4.33545148D-03 Quartic linear search produced a step of 0.07404. Iteration 1 RMS(Cart)= 0.00731836 RMS(Int)= 0.00022761 Iteration 2 RMS(Cart)= 0.00005780 RMS(Int)= 0.00022113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022113 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64981 0.00198 0.00112 0.00492 0.00605 2.65586 R2 2.64869 -0.00285 0.00012 -0.00795 -0.00784 2.64085 R3 2.05799 0.00064 0.00018 0.00181 0.00199 2.05998 R4 2.70067 -0.01122 -0.00109 -0.00891 -0.00993 2.69073 R5 2.75116 0.00131 -0.00130 0.01484 0.01356 2.76472 R6 2.64985 0.00198 0.00114 0.00487 0.00602 2.65587 R7 2.75403 0.00119 -0.00120 0.01437 0.01320 2.76723 R8 2.64882 -0.00288 0.00013 -0.00803 -0.00791 2.64091 R9 2.05803 0.00062 0.00018 0.00175 0.00193 2.05996 R10 2.62359 0.00518 -0.00056 0.01011 0.00954 2.63313 R11 2.05812 -0.00032 0.00005 -0.00105 -0.00101 2.05712 R12 2.05818 -0.00032 0.00005 -0.00106 -0.00101 2.05717 R13 2.04606 0.00029 -0.00194 0.00138 -0.00056 2.04550 R14 2.04645 0.00009 -0.00195 0.00074 -0.00121 2.04524 R15 4.32747 -0.07277 0.00000 0.00000 0.00000 4.32747 R16 2.04358 0.00038 -0.00201 0.00167 -0.00034 2.04324 R17 2.04394 0.00019 -0.00201 0.00108 -0.00094 2.04300 R18 4.39156 -0.07314 0.00000 0.00000 0.00000 4.39156 R19 2.68845 0.00083 -0.00182 0.00142 -0.00039 2.68805 R20 2.68866 0.00081 -0.00181 0.00140 -0.00041 2.68826 A1 2.12592 -0.00208 0.00215 -0.00311 -0.00094 2.12498 A2 2.08196 0.00095 -0.00105 0.00096 -0.00009 2.08187 A3 2.07530 0.00113 -0.00110 0.00215 0.00103 2.07634 A4 2.07011 0.00232 -0.00112 0.00232 0.00119 2.07130 A5 2.03754 0.00567 -0.00543 -0.00144 -0.00693 2.03062 A6 2.17553 -0.00799 0.00654 -0.00088 0.00574 2.18127 A7 2.07034 0.00226 -0.00112 0.00211 0.00097 2.07131 A8 2.17788 -0.00814 0.00663 -0.00164 0.00507 2.18295 A9 2.03496 0.00588 -0.00550 -0.00047 -0.00604 2.02892 A10 2.12580 -0.00205 0.00215 -0.00301 -0.00084 2.12496 A11 2.08249 0.00093 -0.00102 0.00086 -0.00017 2.08232 A12 2.07490 0.00112 -0.00112 0.00215 0.00101 2.07591 A13 2.08705 -0.00021 -0.00103 0.00089 -0.00014 2.08691 A14 2.09273 -0.00021 0.00044 -0.00255 -0.00211 2.09062 A15 2.10341 0.00042 0.00059 0.00166 0.00225 2.10566 A16 2.08715 -0.00023 -0.00103 0.00079 -0.00024 2.08691 A17 2.09270 -0.00020 0.00044 -0.00250 -0.00207 2.09063 A18 2.10334 0.00044 0.00059 0.00171 0.00230 2.10564 A19 2.03770 0.00017 0.00312 0.00121 0.00340 2.04110 A20 2.04015 -0.00002 0.00331 -0.00081 0.00167 2.04181 A21 1.80961 0.00014 -0.01095 0.00118 -0.00989 1.79972 A22 1.95741 0.00072 0.00686 0.01041 0.01682 1.97423 A23 1.78418 -0.00074 -0.00275 -0.00820 -0.01092 1.77326 A24 1.78544 -0.00063 -0.00196 -0.00822 -0.01014 1.77530 A25 2.04311 0.00021 0.00335 0.00182 0.00410 2.04721 A26 2.04547 0.00003 0.00353 -0.00011 0.00245 2.04792 A27 1.79519 0.00014 -0.01075 0.00071 -0.01016 1.78503 A28 1.96060 0.00079 0.00703 0.01179 0.01823 1.97883 A29 1.78196 -0.00088 -0.00339 -0.01026 -0.01359 1.76837 A30 1.78277 -0.00076 -0.00262 -0.01001 -0.01255 1.77022 A31 1.46656 0.01586 0.00854 0.00062 0.00923 1.47579 A32 1.93093 -0.00432 -0.00344 -0.00415 -0.00750 1.92343 A33 1.92552 -0.00412 -0.00289 -0.00278 -0.00560 1.91992 A34 1.93434 -0.00443 -0.00302 -0.00705 -0.00995 1.92438 A35 1.92873 -0.00424 -0.00249 -0.00567 -0.00807 1.92066 A36 2.15624 0.00457 0.00423 0.01378 0.01785 2.17409 D1 0.00008 0.00001 0.00000 0.00021 0.00021 0.00029 D2 -3.14131 -0.00001 0.00002 -0.00019 -0.00017 -3.14148 D3 3.14145 0.00001 -0.00001 0.00024 0.00023 -3.14151 D4 0.00006 -0.00001 0.00001 -0.00016 -0.00015 -0.00009 D5 -0.00006 -0.00001 0.00000 -0.00022 -0.00022 -0.00028 D6 3.14142 0.00000 -0.00001 -0.00005 -0.00006 3.14136 D7 -3.14142 -0.00001 0.00001 -0.00026 -0.00024 3.14152 D8 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D9 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D10 -3.14142 -0.00002 0.00002 -0.00039 -0.00037 3.14139 D11 3.14133 0.00002 -0.00002 0.00046 0.00043 -3.14142 D12 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D13 1.20826 0.00087 0.00930 0.01327 0.02285 1.23111 D14 -1.19901 -0.00083 -0.00882 -0.00956 -0.01866 -1.21767 D15 -3.13798 -0.00001 -0.00029 0.00214 0.00185 -3.13613 D16 -1.93312 0.00085 0.00932 0.01284 0.02245 -1.91067 D17 1.94279 -0.00085 -0.00880 -0.00998 -0.01906 1.92374 D18 0.00383 -0.00003 -0.00027 0.00171 0.00145 0.00528 D19 -0.00003 -0.00001 0.00000 -0.00024 -0.00023 -0.00026 D20 -3.14141 -0.00001 0.00001 -0.00024 -0.00023 3.14154 D21 3.14137 0.00001 -0.00002 0.00015 0.00013 3.14150 D22 -0.00002 0.00001 -0.00001 0.00014 0.00013 0.00011 D23 1.94253 -0.00070 -0.00881 -0.01040 -0.01945 1.92308 D24 -1.95286 0.00071 0.00826 0.00779 0.01628 -1.93658 D25 -0.00384 0.00003 0.00028 -0.00179 -0.00152 -0.00536 D26 -1.19885 -0.00072 -0.00879 -0.01081 -0.01984 -1.21869 D27 1.18894 0.00069 0.00828 0.00738 0.01589 1.20484 D28 3.13797 0.00001 0.00030 -0.00220 -0.00191 3.13605 D29 0.00006 0.00001 0.00000 0.00022 0.00022 0.00028 D30 -3.14143 0.00000 0.00001 0.00006 0.00007 -3.14136 D31 3.14144 0.00001 -0.00001 0.00023 0.00022 -3.14152 D32 -0.00004 0.00000 0.00000 0.00007 0.00006 0.00002 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D34 -3.14149 0.00000 0.00001 -0.00017 -0.00016 3.14154 D35 3.14147 0.00001 -0.00001 0.00017 0.00016 -3.14156 D36 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D37 0.00424 0.00002 -0.00031 0.00195 0.00166 0.00589 D38 -1.91628 -0.00088 -0.00030 0.00938 0.00917 -1.90711 D39 1.91864 0.00105 0.00017 -0.00394 -0.00381 1.91484 D40 -2.12137 0.00009 0.00293 0.00358 0.00629 -2.11508 D41 2.24130 -0.00081 0.00294 0.01100 0.01381 2.25510 D42 -0.20696 0.00112 0.00341 -0.00231 0.00083 -0.20613 D43 2.13308 -0.00021 -0.00285 -0.00194 -0.00462 2.12846 D44 0.21256 -0.00110 -0.00284 0.00549 0.00289 0.21545 D45 -2.23570 0.00083 -0.00237 -0.00783 -0.01008 -2.24578 D46 -0.00424 -0.00002 0.00031 -0.00193 -0.00164 -0.00588 D47 1.91273 0.00106 -0.00017 -0.00633 -0.00659 1.90614 D48 -1.91529 -0.00123 0.00027 0.00094 0.00124 -1.91405 D49 2.12064 -0.00009 -0.00277 -0.00377 -0.00631 2.11433 D50 -2.24557 0.00099 -0.00324 -0.00817 -0.01126 -2.25683 D51 0.20960 -0.00130 -0.00281 -0.00090 -0.00344 0.20616 D52 -2.13206 0.00020 0.00271 0.00195 0.00449 -2.12757 D53 -0.21509 0.00128 0.00224 -0.00245 -0.00046 -0.21555 D54 2.24008 -0.00101 0.00267 0.00482 0.00736 2.24744 Item Value Threshold Converged? Maximum Force 0.004979 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.039957 0.001800 NO RMS Displacement 0.007311 0.001200 NO Predicted change in Energy=-2.996271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000264 1.943834 1.404805 2 6 0 0.000198 0.710121 0.731633 3 6 0 0.000246 0.708681 -0.692240 4 6 0 -0.000197 1.941026 -1.367922 5 6 0 -0.000989 3.157193 -0.679469 6 6 0 -0.001018 3.158588 0.713923 7 1 0 -0.000223 1.956454 2.494825 8 1 0 -0.000116 1.951920 -2.457949 9 1 0 -0.001534 4.093182 -1.235281 10 1 0 -0.001577 4.095721 1.267857 11 6 0 0.000943 -0.490618 -1.532491 12 1 0 -0.904573 -0.701813 -2.086649 13 1 0 0.901713 -0.694415 -2.096795 14 6 0 0.000828 -0.487804 1.571528 15 1 0 -0.904939 -0.710419 2.118425 16 1 0 0.902102 -0.703253 2.128383 17 16 0 0.013800 -2.195925 -0.004139 18 8 0 1.276315 -2.851216 -0.009814 19 8 0 -1.242228 -2.863795 -0.009643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405421 0.000000 3 C 2.433763 1.423874 0.000000 4 C 2.772728 2.433775 1.405425 0.000000 5 C 2.411729 2.824779 2.448546 1.397509 0.000000 6 C 1.397479 2.448532 2.824773 2.411750 1.393392 7 H 1.090093 2.159211 3.422619 3.862778 3.393805 8 H 3.862763 3.422791 2.159484 1.090082 2.148413 9 H 3.404373 3.913293 3.427790 2.156240 1.088579 10 H 2.156241 3.427802 3.913314 3.404415 2.161692 11 C 3.815005 2.562817 1.464356 2.437207 3.746222 12 H 4.472971 3.279464 2.180038 2.884278 4.205776 13 H 4.476061 3.284122 2.180389 2.879279 4.202211 14 C 2.437347 1.463027 2.560513 3.813081 4.284040 15 H 2.893570 2.181833 3.276133 4.472509 4.858370 16 H 2.888754 2.182193 3.280673 4.475545 4.858256 17 S 4.372977 2.997774 2.985030 4.355969 5.395569 18 O 5.159778 3.855041 3.842776 5.141938 6.179072 19 O 5.162987 3.855644 3.843471 5.145277 6.183983 6 7 8 9 10 6 C 0.000000 7 H 2.148659 0.000000 8 H 3.393645 4.952776 0.000000 9 H 2.161681 4.298756 2.465751 0.000000 10 H 1.088605 2.466153 4.298549 2.503140 0.000000 11 C 4.285217 4.712476 2.611984 4.593426 5.373682 12 H 4.854103 5.373466 2.828109 4.953008 5.923212 13 H 4.853936 5.378064 2.819010 4.947641 5.923025 14 C 3.745887 2.612830 4.710514 5.372488 4.593574 15 H 4.214133 2.841197 5.371215 5.927737 4.963719 16 H 4.210718 2.832404 5.375721 5.927612 4.958558 17 S 5.402467 4.846367 4.819336 6.408496 6.418958 18 O 6.186528 5.569242 5.540104 7.166543 7.178119 19 O 6.191386 5.572229 5.543298 7.172242 7.183737 11 12 13 14 15 11 C 0.000000 12 H 1.082429 0.000000 13 H 1.082293 1.806329 0.000000 14 C 3.104021 3.774627 3.782972 0.000000 15 H 3.768040 4.205083 4.586102 1.081234 0.000000 16 H 3.776148 4.585909 4.225187 1.081110 1.807082 17 S 2.290000 2.722614 2.724359 2.323913 2.748834 18 O 3.085052 3.699926 3.024501 3.116605 3.724284 19 O 3.081641 3.016974 3.695794 3.112977 3.046222 16 17 18 19 16 H 0.000000 17 S 2.750418 0.000000 18 O 3.053795 1.422457 0.000000 19 O 3.719845 1.422563 2.518575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040069 1.383175 0.000227 2 6 0 0.802272 0.717549 -0.002924 3 6 0 0.792138 -0.706289 -0.003017 4 6 0 2.020331 -1.389483 0.000022 5 6 0 3.240676 -0.708468 0.002794 6 6 0 3.250579 0.684889 0.002902 7 1 0 2.059344 2.473097 0.000409 8 1 0 2.024568 -2.479557 0.000029 9 1 0 4.173252 -1.269986 0.004889 10 1 0 4.191074 1.233090 0.005091 11 6 0 -0.412266 -1.539201 -0.005850 12 1 0 -0.624234 -2.091989 -0.912022 13 1 0 -0.622096 -2.102320 0.894276 14 6 0 -0.390500 1.564743 -0.005660 15 1 0 -0.607163 2.113060 -0.912012 16 1 0 -0.605137 2.122832 0.895043 17 16 0 -2.108240 -0.000466 0.002247 18 8 0 -2.767183 -0.002238 1.262872 19 8 0 -2.772514 -0.001794 -1.255698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3484194 0.5896873 0.5241509 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 331.0732280534 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000167 -0.000102 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.178826183189E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034644 0.002824754 0.000361924 2 6 0.000010167 -0.001596562 -0.003589009 3 6 0.000009435 -0.001449605 0.003557456 4 6 0.000032941 0.002836880 -0.000317661 5 6 0.000005822 -0.001418374 -0.002225548 6 6 0.000006096 -0.001394626 0.002231157 7 1 -0.000001377 -0.000374496 0.000142669 8 1 -0.000000812 -0.000378446 -0.000139757 9 1 -0.000004747 0.000106560 0.000339271 10 1 -0.000005051 0.000101214 -0.000342054 11 6 0.000382853 -0.056854960 0.050801535 12 1 -0.000166633 0.000290901 0.000521135 13 1 0.000190800 0.000342254 0.000491763 14 6 0.000392391 -0.056223480 -0.051703547 15 1 -0.000192924 0.000265485 -0.000612694 16 1 0.000214389 0.000329015 -0.000574545 17 16 -0.000984079 0.111985227 0.000974411 18 8 0.001130547 0.000355347 0.000042957 19 8 -0.001054462 0.000252912 0.000040537 ------------------------------------------------------------------- Cartesian Forces: Max 0.111985227 RMS 0.020628618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072420953 RMS 0.010045213 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.61D-04 DEPred=-3.00D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 1.4270D+00 2.4744D-01 Trust test= 1.21D+00 RLast= 8.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.01160 0.01391 0.01661 0.02083 Eigenvalues --- 0.02100 0.02105 0.02118 0.02135 0.02139 Eigenvalues --- 0.03261 0.03918 0.05645 0.06089 0.06183 Eigenvalues --- 0.06506 0.06780 0.07692 0.08261 0.10163 Eigenvalues --- 0.10982 0.11432 0.15960 0.16000 0.16000 Eigenvalues --- 0.16226 0.17600 0.22000 0.22534 0.24269 Eigenvalues --- 0.24706 0.32249 0.32457 0.32605 0.32606 Eigenvalues --- 0.32608 0.34814 0.34879 0.34955 0.34994 Eigenvalues --- 0.37266 0.39453 0.41645 0.42349 0.45559 Eigenvalues --- 0.46106 0.46779 0.95982 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09455558D-04 EMin= 4.32324176D-03 Quartic linear search produced a step of 0.24355. Iteration 1 RMS(Cart)= 0.00445596 RMS(Int)= 0.00001958 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001267 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65586 0.00106 0.00147 0.00348 0.00495 2.66081 R2 2.64085 -0.00094 -0.00191 -0.00316 -0.00507 2.63578 R3 2.05998 0.00014 0.00048 0.00033 0.00082 2.06080 R4 2.69073 -0.01033 -0.00242 -0.00843 -0.01085 2.67988 R5 2.76472 -0.00428 0.00330 -0.00439 -0.00108 2.76364 R6 2.65587 0.00104 0.00147 0.00343 0.00489 2.66076 R7 2.76723 -0.00418 0.00322 -0.00389 -0.00068 2.76655 R8 2.64091 -0.00094 -0.00193 -0.00316 -0.00509 2.63582 R9 2.05996 0.00014 0.00047 0.00033 0.00080 2.06076 R10 2.63313 0.00228 0.00232 0.00305 0.00537 2.63850 R11 2.05712 -0.00008 -0.00025 -0.00023 -0.00048 2.05664 R12 2.05717 -0.00009 -0.00025 -0.00025 -0.00050 2.05667 R13 2.04550 -0.00018 -0.00014 -0.00105 -0.00119 2.04431 R14 2.04524 -0.00016 -0.00029 -0.00091 -0.00121 2.04403 R15 4.32747 -0.07212 0.00000 0.00000 0.00000 4.32747 R16 2.04324 -0.00020 -0.00008 -0.00116 -0.00124 2.04199 R17 2.04300 -0.00018 -0.00023 -0.00104 -0.00126 2.04174 R18 4.39156 -0.07242 0.00000 0.00000 0.00000 4.39156 R19 2.68805 0.00084 -0.00010 0.00078 0.00068 2.68874 R20 2.68826 0.00081 -0.00010 0.00075 0.00065 2.68890 A1 2.12498 -0.00192 -0.00023 -0.00174 -0.00196 2.12302 A2 2.08187 0.00057 -0.00002 -0.00205 -0.00207 2.07980 A3 2.07634 0.00135 0.00025 0.00378 0.00403 2.08037 A4 2.07130 0.00212 0.00029 0.00146 0.00175 2.07305 A5 2.03062 0.00581 -0.00169 -0.00173 -0.00342 2.02720 A6 2.18127 -0.00792 0.00140 0.00027 0.00167 2.18294 A7 2.07131 0.00209 0.00024 0.00132 0.00156 2.07287 A8 2.18295 -0.00797 0.00123 0.00011 0.00134 2.18429 A9 2.02892 0.00589 -0.00147 -0.00143 -0.00290 2.02602 A10 2.12496 -0.00190 -0.00020 -0.00168 -0.00188 2.12307 A11 2.08232 0.00056 -0.00004 -0.00210 -0.00214 2.08018 A12 2.07591 0.00134 0.00025 0.00378 0.00402 2.07994 A13 2.08691 -0.00019 -0.00004 0.00034 0.00031 2.08721 A14 2.09062 0.00045 -0.00051 0.00270 0.00219 2.09281 A15 2.10566 -0.00026 0.00055 -0.00304 -0.00250 2.10316 A16 2.08691 -0.00020 -0.00006 0.00029 0.00023 2.08714 A17 2.09063 0.00046 -0.00050 0.00273 0.00223 2.09285 A18 2.10564 -0.00026 0.00056 -0.00302 -0.00246 2.10319 A19 2.04110 -0.00029 0.00083 -0.00295 -0.00217 2.03893 A20 2.04181 -0.00039 0.00041 -0.00369 -0.00333 2.03849 A21 1.79972 0.00078 -0.00241 0.00170 -0.00072 1.79900 A22 1.97423 0.00046 0.00410 0.00599 0.01005 1.98428 A23 1.77326 -0.00027 -0.00266 -0.00028 -0.00294 1.77032 A24 1.77530 -0.00020 -0.00247 -0.00035 -0.00283 1.77247 A25 2.04721 -0.00029 0.00100 -0.00287 -0.00194 2.04527 A26 2.04792 -0.00039 0.00060 -0.00361 -0.00308 2.04485 A27 1.78503 0.00084 -0.00247 0.00170 -0.00078 1.78425 A28 1.97883 0.00051 0.00444 0.00679 0.01118 1.99001 A29 1.76837 -0.00034 -0.00331 -0.00111 -0.00443 1.76395 A30 1.77022 -0.00027 -0.00306 -0.00098 -0.00406 1.76616 A31 1.47579 0.01428 0.00225 -0.00382 -0.00156 1.47422 A32 1.92343 -0.00349 -0.00183 -0.00187 -0.00370 1.91973 A33 1.91992 -0.00342 -0.00136 -0.00102 -0.00238 1.91754 A34 1.92438 -0.00351 -0.00242 -0.00232 -0.00476 1.91962 A35 1.92066 -0.00344 -0.00196 -0.00145 -0.00341 1.91725 A36 2.17409 0.00311 0.00435 0.00660 0.01095 2.18504 D1 0.00029 0.00001 0.00005 0.00013 0.00018 0.00047 D2 -3.14148 -0.00002 -0.00004 -0.00008 -0.00012 3.14158 D3 -3.14151 0.00001 0.00006 -0.00003 0.00003 -3.14148 D4 -0.00009 -0.00002 -0.00004 -0.00024 -0.00028 -0.00037 D5 -0.00028 -0.00001 -0.00005 -0.00013 -0.00018 -0.00046 D6 3.14136 -0.00001 -0.00001 -0.00027 -0.00028 3.14108 D7 3.14152 -0.00001 -0.00006 0.00003 -0.00003 3.14149 D8 -0.00003 0.00000 -0.00002 -0.00011 -0.00013 -0.00016 D9 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D10 3.14139 -0.00002 -0.00009 -0.00025 -0.00034 3.14105 D11 -3.14142 0.00002 0.00011 0.00023 0.00034 -3.14108 D12 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D13 1.23111 0.00000 0.00557 0.00431 0.00989 1.24101 D14 -1.21767 0.00004 -0.00454 0.00123 -0.00333 -1.22100 D15 -3.13613 -0.00001 0.00045 0.00285 0.00330 -3.13283 D16 -1.91067 -0.00002 0.00547 0.00408 0.00957 -1.90110 D17 1.92374 0.00001 -0.00464 0.00100 -0.00366 1.92008 D18 0.00528 -0.00003 0.00035 0.00262 0.00297 0.00825 D19 -0.00026 -0.00001 -0.00006 -0.00012 -0.00018 -0.00044 D20 3.14154 -0.00001 -0.00006 0.00001 -0.00004 3.14150 D21 3.14150 0.00001 0.00003 0.00010 0.00012 -3.14156 D22 0.00011 0.00002 0.00003 0.00023 0.00026 0.00038 D23 1.92308 0.00007 -0.00474 -0.00321 -0.00796 1.91512 D24 -1.93658 -0.00005 0.00397 -0.00168 0.00229 -1.93429 D25 -0.00536 0.00003 -0.00037 -0.00265 -0.00303 -0.00839 D26 -1.21869 0.00004 -0.00483 -0.00345 -0.00829 -1.22698 D27 1.20484 -0.00007 0.00387 -0.00192 0.00196 1.20680 D28 3.13605 0.00001 -0.00047 -0.00289 -0.00335 3.13270 D29 0.00028 0.00001 0.00005 0.00013 0.00018 0.00046 D30 -3.14136 0.00001 0.00002 0.00026 0.00027 -3.14109 D31 -3.14152 0.00000 0.00005 -0.00001 0.00004 -3.14148 D32 0.00002 0.00000 0.00002 0.00012 0.00014 0.00016 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14154 0.00000 -0.00004 0.00014 0.00010 -3.14155 D35 -3.14156 0.00000 0.00004 -0.00013 -0.00009 3.14154 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 0.00589 0.00004 0.00040 0.00291 0.00331 0.00920 D38 -1.90711 -0.00121 0.00223 0.00680 0.00903 -1.89808 D39 1.91484 0.00131 -0.00093 0.00000 -0.00093 1.91391 D40 -2.11508 0.00016 0.00153 0.00560 0.00713 -2.10795 D41 2.25510 -0.00108 0.00336 0.00950 0.01285 2.26795 D42 -0.20613 0.00144 0.00020 0.00269 0.00289 -0.20324 D43 2.12846 -0.00017 -0.00113 -0.00062 -0.00174 2.12671 D44 0.21545 -0.00141 0.00070 0.00327 0.00398 0.21943 D45 -2.24578 0.00111 -0.00246 -0.00353 -0.00598 -2.25176 D46 -0.00588 -0.00004 -0.00040 -0.00290 -0.00330 -0.00918 D47 1.90614 0.00125 -0.00160 -0.00633 -0.00793 1.89821 D48 -1.91405 -0.00135 0.00030 -0.00043 -0.00013 -1.91418 D49 2.11433 -0.00017 -0.00154 -0.00582 -0.00735 2.10698 D50 -2.25683 0.00111 -0.00274 -0.00925 -0.01198 -2.26881 D51 0.20616 -0.00149 -0.00084 -0.00335 -0.00418 0.20198 D52 -2.12757 0.00018 0.00109 0.00077 0.00186 -2.12571 D53 -0.21555 0.00146 -0.00011 -0.00266 -0.00277 -0.21832 D54 2.24744 -0.00113 0.00179 0.00324 0.00503 2.25247 Item Value Threshold Converged? Maximum Force 0.003006 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.020965 0.001800 NO RMS Displacement 0.004459 0.001200 NO Predicted change in Energy=-6.887231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000076 1.943889 1.405205 2 6 0 -0.001201 0.709085 0.728572 3 6 0 -0.001172 0.707705 -0.689559 4 6 0 0.000109 1.941288 -1.368364 5 6 0 0.000813 3.154864 -0.680800 6 6 0 0.000800 3.156189 0.715435 7 1 0 0.000170 1.952308 2.495699 8 1 0 0.000231 1.948190 -2.458848 9 1 0 0.001324 4.092049 -1.234097 10 1 0 0.001301 4.094423 1.266983 11 6 0 -0.001762 -0.490138 -1.531261 12 1 0 -0.910605 -0.701707 -2.078561 13 1 0 0.900558 -0.692222 -2.092468 14 6 0 -0.001839 -0.486998 1.570092 15 1 0 -0.911214 -0.710906 2.109117 16 1 0 0.901290 -0.701546 2.122975 17 16 0 0.016047 -2.196451 -0.004081 18 8 0 1.284937 -2.840122 -0.008612 19 8 0 -1.241373 -2.862438 -0.008442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408040 0.000000 3 C 2.432322 1.418132 0.000000 4 C 2.773571 2.432174 1.408014 0.000000 5 C 2.412028 2.822795 2.447175 1.394816 0.000000 6 C 1.394795 2.447140 2.822957 2.412095 1.396236 7 H 1.090526 2.160635 3.419782 3.864079 3.396510 8 H 3.864055 3.419799 2.160830 1.090505 2.148841 9 H 3.403014 3.911077 3.427873 2.154948 1.088326 10 H 2.154972 3.427887 3.911256 3.403094 2.162551 11 C 3.814095 2.558316 1.463998 2.436877 3.742904 12 H 4.468237 3.270679 2.177805 2.884302 4.202089 13 H 4.471428 3.276445 2.177398 2.875849 4.195523 14 C 2.436473 1.462453 2.556040 3.811968 4.281317 15 H 2.893765 2.179541 3.266990 4.467384 4.853824 16 H 2.885430 2.179158 3.272732 4.470587 4.852207 17 S 4.373644 2.996534 2.984008 4.356880 5.393955 18 O 5.151359 3.846356 3.834689 5.134354 6.167711 19 O 5.161431 3.851881 3.840305 5.144555 6.180859 6 7 8 9 10 6 C 0.000000 7 H 2.149108 0.000000 8 H 3.396371 4.954548 0.000000 9 H 2.162524 4.299984 2.469038 0.000000 10 H 1.088342 2.469494 4.299783 2.501081 0.000000 11 C 4.282913 4.709772 2.608805 4.591814 5.371068 12 H 4.849786 5.366298 2.827754 4.952255 5.918369 13 H 4.848107 5.371732 2.813645 4.943144 5.916632 14 C 3.742092 2.609016 4.707706 5.369465 4.591438 15 H 4.210527 2.841263 5.363564 5.922684 4.963170 16 H 4.204066 2.827346 5.368995 5.921015 4.954192 17 S 5.400805 4.843693 4.817071 6.407682 6.418015 18 O 6.174867 5.557840 5.530104 7.155729 7.166782 19 O 6.187961 5.567219 5.539694 7.170176 7.181146 11 12 13 14 15 11 C 0.000000 12 H 1.081801 0.000000 13 H 1.081653 1.811241 0.000000 14 C 3.101355 3.766248 3.777669 0.000000 15 H 3.758749 4.187688 4.575607 1.080577 0.000000 16 H 3.770098 4.575573 4.215453 1.080441 1.812581 17 S 2.290000 2.719634 2.721475 2.323913 2.744497 18 O 3.081636 3.698366 3.017230 3.112120 3.720405 19 O 3.079517 3.010575 3.693355 3.109812 3.036799 16 17 18 19 16 H 0.000000 17 S 2.746410 0.000000 18 O 3.043740 1.422819 0.000000 19 O 3.715293 1.422907 2.526409 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039298 1.383727 0.000032 2 6 0 0.800501 0.714450 -0.005092 3 6 0 0.790688 -0.703649 -0.005212 4 6 0 2.020202 -1.389778 -0.000227 5 6 0 3.237838 -0.709444 0.004261 6 6 0 3.247466 0.686759 0.004395 7 1 0 2.054202 2.474151 0.000263 8 1 0 2.020618 -2.480283 -0.000195 9 1 0 4.171710 -1.268305 0.007582 10 1 0 4.188958 1.232717 0.007823 11 6 0 -0.412132 -1.538211 -0.009553 12 1 0 -0.624170 -2.084166 -0.919096 13 1 0 -0.620310 -2.098282 0.892087 14 6 0 -0.390548 1.563069 -0.009303 15 1 0 -0.608463 2.103492 -0.919304 16 1 0 -0.604567 2.117142 0.893222 17 16 0 -2.109379 -0.000912 0.003191 18 8 0 -2.756945 -0.001721 1.270105 19 8 0 -2.771530 -0.001205 -1.256261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472848 0.5904721 0.5250818 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 331.1932872563 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000214 -0.000035 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177996757424E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050235 0.001989058 0.000513255 2 6 -0.000032167 -0.000763078 -0.000643157 3 6 -0.000033386 -0.000771338 0.000641073 4 6 0.000049084 0.001955697 -0.000511735 5 6 -0.000000518 -0.000769797 -0.001135156 6 6 -0.000000594 -0.000766878 0.001139188 7 1 -0.000001428 -0.000241468 -0.000130841 8 1 -0.000001490 -0.000240272 0.000126770 9 1 -0.000001724 0.000219490 0.000258347 10 1 -0.000001706 0.000217041 -0.000261123 11 6 0.000542059 -0.057036384 0.051048347 12 1 -0.000087607 0.000147915 -0.000033812 13 1 0.000113486 0.000164866 -0.000137145 14 6 0.000545664 -0.056637154 -0.052048196 15 1 -0.000086437 0.000164278 0.000020880 16 1 0.000108048 0.000189212 0.000125291 17 16 -0.001203272 0.112481104 0.001079261 18 8 0.000146473 -0.000132159 -0.000024511 19 8 -0.000104717 -0.000170135 -0.000026734 ------------------------------------------------------------------- Cartesian Forces: Max 0.112481104 RMS 0.020709265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071775498 RMS 0.009948046 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -8.29D-05 DEPred=-6.89D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 1.4270D+00 1.3202D-01 Trust test= 1.20D+00 RLast= 4.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00422 0.01161 0.01386 0.01662 0.02083 Eigenvalues --- 0.02100 0.02105 0.02118 0.02135 0.02139 Eigenvalues --- 0.03270 0.04391 0.05683 0.06066 0.06184 Eigenvalues --- 0.06497 0.06779 0.07689 0.08192 0.09744 Eigenvalues --- 0.10952 0.11470 0.15713 0.16000 0.16000 Eigenvalues --- 0.16195 0.17103 0.22000 0.22284 0.24278 Eigenvalues --- 0.24714 0.31266 0.32461 0.32604 0.32608 Eigenvalues --- 0.32610 0.32882 0.34879 0.34910 0.34994 Eigenvalues --- 0.35086 0.39648 0.41647 0.42199 0.46105 Eigenvalues --- 0.46137 0.47222 0.95863 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.57903433D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25308 -0.25308 Iteration 1 RMS(Cart)= 0.00402940 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66081 0.00088 0.00125 0.00319 0.00444 2.66525 R2 2.63578 -0.00012 -0.00128 -0.00155 -0.00283 2.63295 R3 2.06080 -0.00013 0.00021 -0.00044 -0.00024 2.06056 R4 2.67988 -0.00757 -0.00275 -0.00020 -0.00294 2.67694 R5 2.76364 -0.00342 -0.00027 0.00176 0.00149 2.76512 R6 2.66076 0.00085 0.00124 0.00311 0.00435 2.66511 R7 2.76655 -0.00348 -0.00017 0.00157 0.00140 2.76796 R8 2.63582 -0.00012 -0.00129 -0.00155 -0.00284 2.63298 R9 2.06076 -0.00013 0.00020 -0.00043 -0.00023 2.06053 R10 2.63850 0.00161 0.00136 0.00196 0.00332 2.64183 R11 2.05664 0.00006 -0.00012 0.00017 0.00005 2.05669 R12 2.05667 0.00005 -0.00013 0.00016 0.00004 2.05671 R13 2.04431 0.00006 -0.00030 0.00045 0.00015 2.04446 R14 2.04403 0.00014 -0.00031 0.00069 0.00038 2.04441 R15 4.32747 -0.07153 0.00000 0.00000 0.00000 4.32747 R16 2.04199 0.00005 -0.00031 0.00042 0.00011 2.04210 R17 2.04174 0.00012 -0.00032 0.00064 0.00032 2.04206 R18 4.39156 -0.07178 0.00000 0.00000 0.00000 4.39156 R19 2.68874 0.00019 0.00017 0.00031 0.00049 2.68922 R20 2.68890 0.00017 0.00016 0.00029 0.00046 2.68936 A1 2.12302 -0.00170 -0.00050 -0.00093 -0.00142 2.12159 A2 2.07980 0.00060 -0.00052 -0.00116 -0.00168 2.07812 A3 2.08037 0.00110 0.00102 0.00208 0.00310 2.08347 A4 2.07305 0.00172 0.00044 0.00017 0.00061 2.07366 A5 2.02720 0.00636 -0.00087 0.00146 0.00059 2.02779 A6 2.18294 -0.00808 0.00042 -0.00163 -0.00120 2.18174 A7 2.07287 0.00174 0.00039 0.00023 0.00062 2.07350 A8 2.18429 -0.00809 0.00034 -0.00157 -0.00123 2.18307 A9 2.02602 0.00635 -0.00074 0.00134 0.00060 2.02662 A10 2.12307 -0.00170 -0.00048 -0.00093 -0.00141 2.12167 A11 2.08018 0.00060 -0.00054 -0.00115 -0.00169 2.07849 A12 2.07994 0.00109 0.00102 0.00208 0.00309 2.08303 A13 2.08721 -0.00003 0.00008 0.00073 0.00081 2.08802 A14 2.09281 0.00036 0.00055 0.00189 0.00244 2.09525 A15 2.10316 -0.00033 -0.00063 -0.00261 -0.00325 2.09992 A16 2.08714 -0.00003 0.00006 0.00073 0.00079 2.08793 A17 2.09285 0.00036 0.00056 0.00189 0.00246 2.09531 A18 2.10319 -0.00033 -0.00062 -0.00262 -0.00325 2.09994 A19 2.03893 -0.00015 -0.00055 -0.00105 -0.00160 2.03733 A20 2.03849 -0.00023 -0.00084 -0.00122 -0.00206 2.03643 A21 1.79900 0.00060 -0.00018 0.00243 0.00224 1.80125 A22 1.98428 0.00009 0.00254 -0.00046 0.00208 1.98636 A23 1.77032 -0.00014 -0.00074 0.00077 0.00003 1.77035 A24 1.77247 -0.00005 -0.00072 0.00078 0.00007 1.77254 A25 2.04527 -0.00016 -0.00049 -0.00112 -0.00161 2.04366 A26 2.04485 -0.00024 -0.00078 -0.00130 -0.00208 2.04277 A27 1.78425 0.00064 -0.00020 0.00238 0.00218 1.78642 A28 1.99001 0.00011 0.00283 -0.00032 0.00250 1.99252 A29 1.76395 -0.00015 -0.00112 0.00083 -0.00028 1.76366 A30 1.76616 -0.00005 -0.00103 0.00095 -0.00007 1.76609 A31 1.47422 0.01494 -0.00040 -0.00168 -0.00210 1.47213 A32 1.91973 -0.00333 -0.00094 0.00032 -0.00061 1.91912 A33 1.91754 -0.00335 -0.00060 0.00047 -0.00013 1.91741 A34 1.91962 -0.00331 -0.00120 0.00065 -0.00055 1.91907 A35 1.91725 -0.00333 -0.00086 0.00083 -0.00003 1.91722 A36 2.18504 0.00249 0.00277 -0.00084 0.00193 2.18698 D1 0.00047 0.00001 0.00005 0.00017 0.00021 0.00069 D2 3.14158 -0.00002 -0.00003 -0.00004 -0.00007 3.14151 D3 -3.14148 0.00001 0.00001 0.00004 0.00005 -3.14143 D4 -0.00037 -0.00002 -0.00007 -0.00017 -0.00024 -0.00061 D5 -0.00046 -0.00001 -0.00005 -0.00016 -0.00020 -0.00067 D6 3.14108 -0.00001 -0.00007 -0.00015 -0.00022 3.14086 D7 3.14149 -0.00001 -0.00001 -0.00003 -0.00003 3.14145 D8 -0.00016 0.00000 -0.00003 -0.00001 -0.00005 -0.00020 D9 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D10 3.14105 -0.00003 -0.00008 -0.00025 -0.00034 3.14072 D11 -3.14108 0.00003 0.00008 0.00021 0.00029 -3.14079 D12 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D13 1.24101 -0.00017 0.00250 0.00191 0.00441 1.24542 D14 -1.22100 0.00022 -0.00084 0.00601 0.00517 -1.21583 D15 -3.13283 -0.00002 0.00084 0.00392 0.00476 -3.12807 D16 -1.90110 -0.00020 0.00242 0.00169 0.00411 -1.89699 D17 1.92008 0.00019 -0.00092 0.00579 0.00486 1.92494 D18 0.00825 -0.00005 0.00075 0.00370 0.00446 0.01271 D19 -0.00044 -0.00001 -0.00005 -0.00014 -0.00019 -0.00063 D20 3.14150 -0.00001 -0.00001 -0.00003 -0.00004 3.14146 D21 -3.14156 0.00002 0.00003 0.00007 0.00010 -3.14146 D22 0.00038 0.00002 0.00007 0.00019 0.00025 0.00063 D23 1.91512 0.00019 -0.00202 -0.00175 -0.00377 1.91135 D24 -1.93429 -0.00017 0.00058 -0.00567 -0.00509 -1.93938 D25 -0.00839 0.00005 -0.00077 -0.00374 -0.00450 -0.01289 D26 -1.22698 0.00016 -0.00210 -0.00198 -0.00408 -1.23106 D27 1.20680 -0.00020 0.00050 -0.00590 -0.00540 1.20140 D28 3.13270 0.00001 -0.00085 -0.00397 -0.00482 3.12788 D29 0.00046 0.00001 0.00005 0.00016 0.00020 0.00066 D30 -3.14109 0.00001 0.00007 0.00014 0.00021 -3.14088 D31 -3.14148 0.00001 0.00001 0.00004 0.00005 -3.14143 D32 0.00016 0.00000 0.00003 0.00002 0.00005 0.00021 D33 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 -3.14155 -0.00001 0.00003 -0.00002 0.00001 -3.14154 D35 3.14154 0.00001 -0.00002 0.00001 -0.00001 3.14153 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00920 0.00006 0.00084 0.00411 0.00495 0.01415 D38 -1.89808 -0.00159 0.00229 0.00400 0.00629 -1.89179 D39 1.91391 0.00166 -0.00024 0.00442 0.00419 1.91809 D40 -2.10795 0.00006 0.00180 0.00404 0.00584 -2.10210 D41 2.26795 -0.00159 0.00325 0.00393 0.00718 2.27514 D42 -0.20324 0.00165 0.00073 0.00435 0.00508 -0.19816 D43 2.12671 0.00002 -0.00044 0.00402 0.00358 2.13029 D44 0.21943 -0.00163 0.00101 0.00391 0.00491 0.22435 D45 -2.25176 0.00162 -0.00151 0.00433 0.00281 -2.24895 D46 -0.00918 -0.00006 -0.00084 -0.00411 -0.00495 -0.01413 D47 1.89821 0.00156 -0.00201 -0.00434 -0.00635 1.89186 D48 -1.91418 -0.00163 -0.00003 -0.00405 -0.00408 -1.91826 D49 2.10698 -0.00007 -0.00186 -0.00416 -0.00601 2.10097 D50 -2.26881 0.00156 -0.00303 -0.00438 -0.00742 -2.27623 D51 0.20198 -0.00164 -0.00106 -0.00409 -0.00515 0.19684 D52 -2.12571 -0.00002 0.00047 -0.00392 -0.00345 -2.12916 D53 -0.21832 0.00161 -0.00070 -0.00415 -0.00485 -0.22317 D54 2.25247 -0.00159 0.00127 -0.00385 -0.00258 2.24989 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.014533 0.001800 NO RMS Displacement 0.004027 0.001200 NO Predicted change in Energy=-1.707153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000533 1.945971 1.406333 2 6 0 -0.003029 0.709520 0.727825 3 6 0 -0.003014 0.708133 -0.688750 4 6 0 0.000515 1.943300 -1.369443 5 6 0 0.003209 3.155032 -0.681680 6 6 0 0.003225 3.156400 0.716314 7 1 0 0.000688 1.951899 2.496719 8 1 0 0.000670 1.947672 -2.459820 9 1 0 0.005238 4.094013 -1.231974 10 1 0 0.005265 4.096451 1.264796 11 6 0 -0.005418 -0.491353 -1.529400 12 1 0 -0.916609 -0.702787 -2.072990 13 1 0 0.895944 -0.691053 -2.093381 14 6 0 -0.005494 -0.488207 1.568369 15 1 0 -0.917282 -0.712108 2.103421 16 1 0 0.896811 -0.700465 2.123808 17 16 0 0.019865 -2.199194 -0.004035 18 8 0 1.292627 -2.835748 -0.008630 19 8 0 -1.235255 -2.870016 -0.008495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410389 0.000000 3 C 2.433440 1.416576 0.000000 4 C 2.775778 2.433261 1.410317 0.000000 5 C 2.412806 2.822635 2.446918 1.393312 0.000000 6 C 1.393295 2.446915 2.822810 2.412883 1.397995 7 H 1.090402 2.161597 3.419675 3.866171 3.398493 8 H 3.866153 3.419665 2.161749 1.090385 2.149303 9 H 3.402171 3.910968 3.429190 2.155106 1.088353 10 H 2.155138 3.429243 3.911152 3.402249 2.162185 11 C 3.815641 2.556788 1.464740 2.439909 3.743638 12 H 4.467970 3.267079 2.177492 2.887538 4.202925 13 H 4.472545 3.275509 2.176887 2.875012 4.193119 14 C 2.439573 1.463240 2.554569 3.813529 4.282054 15 H 2.897189 2.179255 3.263310 4.467027 4.853748 16 H 2.884738 2.178656 3.271746 4.471650 4.851201 17 S 4.378573 2.999460 2.986956 4.361763 5.396964 18 O 5.151356 3.845779 3.834102 5.134264 6.164823 19 O 5.169395 3.856634 3.845037 5.152409 6.187744 6 7 8 9 10 6 C 0.000000 7 H 2.149575 0.000000 8 H 3.398361 4.956540 0.000000 9 H 2.162163 4.300212 2.472732 0.000000 10 H 1.088362 2.473209 4.300004 2.496771 0.000000 11 C 4.283621 4.709474 2.610472 4.595014 5.371740 12 H 4.849705 5.363863 2.831249 4.956450 5.918053 13 H 4.847085 5.371749 2.810456 4.942897 5.915307 14 C 3.742891 2.610744 4.707425 5.370174 4.594710 15 H 4.211503 2.845046 5.360992 5.922390 4.967558 16 H 4.201780 2.824382 5.368924 5.919730 4.954106 17 S 5.403847 4.846205 4.819517 6.411903 6.422250 18 O 6.172029 5.555847 5.527983 7.153707 7.164796 19 O 6.194907 5.572658 5.544964 7.178678 7.189703 11 12 13 14 15 11 C 0.000000 12 H 1.081880 0.000000 13 H 1.081854 1.812706 0.000000 14 C 3.097771 3.759744 3.776526 0.000000 15 H 3.752015 4.176421 4.571803 1.080634 0.000000 16 H 3.768777 4.571828 4.217200 1.080612 1.814245 17 S 2.290000 2.719705 2.721649 2.323913 2.744273 18 O 3.081209 3.700248 3.017161 3.111751 3.722137 19 O 3.079560 3.010075 3.692782 3.109956 3.036093 16 17 18 19 16 H 0.000000 17 S 2.746441 0.000000 18 O 3.043582 1.423076 0.000000 19 O 3.714751 1.423148 2.528115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041944 1.384828 -0.000123 2 6 0 0.801501 0.713683 -0.008038 3 6 0 0.791692 -0.702859 -0.008196 4 6 0 2.022772 -1.390883 -0.000478 5 6 0 3.238554 -0.710336 0.006484 6 6 0 3.248233 0.687625 0.006670 7 1 0 2.054352 2.475159 0.000182 8 1 0 2.020662 -2.481267 -0.000437 9 1 0 4.174234 -1.266203 0.011694 10 1 0 4.191515 1.230508 0.012024 11 6 0 -0.412754 -1.536363 -0.014843 12 1 0 -0.624265 -2.078597 -0.926824 13 1 0 -0.618917 -2.099235 0.885756 14 6 0 -0.391193 1.561333 -0.014543 15 1 0 -0.608757 2.097795 -0.927036 16 1 0 -0.603263 2.117936 0.887089 17 16 0 -2.111574 -0.000874 0.004718 18 8 0 -2.752540 -0.001809 1.275272 19 8 0 -2.778069 -0.001224 -1.252714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3474834 0.5897637 0.5246181 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 331.1353240480 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000250 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177784953731E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071687 0.000536513 -0.000037556 2 6 -0.000050871 -0.000365456 0.000102028 3 6 -0.000050680 -0.000400116 -0.000056194 4 6 0.000071136 0.000537996 0.000018561 5 6 -0.000001064 -0.000461930 -0.000445323 6 6 -0.000001463 -0.000471168 0.000448526 7 1 -0.000001458 -0.000145661 -0.000165167 8 1 -0.000001865 -0.000142083 0.000160456 9 1 -0.000003008 0.000131108 0.000109359 10 1 -0.000002751 0.000130410 -0.000109797 11 6 0.000825375 -0.056330279 0.050922027 12 1 0.000032167 0.000057130 -0.000042916 13 1 -0.000061047 0.000109845 -0.000174780 14 6 0.000822370 -0.055909001 -0.051988080 15 1 0.000039540 0.000081062 0.000052074 16 1 -0.000069587 0.000137817 0.000185377 17 16 -0.001624774 0.112798870 0.001066457 18 8 -0.000240845 -0.000144876 -0.000021778 19 8 0.000247139 -0.000150179 -0.000023273 ------------------------------------------------------------------- Cartesian Forces: Max 0.112798870 RMS 0.020658299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071774197 RMS 0.009945383 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.12D-05 DEPred=-1.71D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.4270D+00 9.1415D-02 Trust test= 1.24D+00 RLast= 3.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.01160 0.01357 0.01662 0.02083 Eigenvalues --- 0.02100 0.02105 0.02118 0.02135 0.02139 Eigenvalues --- 0.03263 0.04652 0.05685 0.06047 0.06196 Eigenvalues --- 0.06495 0.06722 0.07629 0.07713 0.10674 Eigenvalues --- 0.10945 0.11519 0.13231 0.16000 0.16000 Eigenvalues --- 0.16026 0.18021 0.22000 0.22230 0.24280 Eigenvalues --- 0.24714 0.29787 0.32448 0.32463 0.32605 Eigenvalues --- 0.32608 0.32625 0.34879 0.34894 0.34994 Eigenvalues --- 0.35204 0.40461 0.41652 0.42102 0.46107 Eigenvalues --- 0.46422 0.51468 0.96672 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.47203155D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27695 -0.23549 -0.04145 Iteration 1 RMS(Cart)= 0.00563512 RMS(Int)= 0.00001430 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66525 -0.00039 0.00143 0.00023 0.00166 2.66691 R2 2.63295 0.00005 -0.00100 -0.00122 -0.00222 2.63073 R3 2.06056 -0.00017 -0.00003 -0.00050 -0.00053 2.06003 R4 2.67694 -0.00741 -0.00126 -0.00083 -0.00209 2.67485 R5 2.76512 -0.00404 0.00037 -0.00092 -0.00055 2.76458 R6 2.66511 -0.00037 0.00141 0.00028 0.00169 2.66680 R7 2.76796 -0.00407 0.00036 -0.00091 -0.00055 2.76741 R8 2.63298 0.00006 -0.00100 -0.00121 -0.00221 2.63077 R9 2.06053 -0.00016 -0.00003 -0.00048 -0.00051 2.06002 R10 2.64183 0.00104 0.00114 0.00070 0.00184 2.64367 R11 2.05669 0.00006 -0.00001 0.00017 0.00016 2.05685 R12 2.05671 0.00006 -0.00001 0.00016 0.00015 2.05686 R13 2.04446 -0.00002 -0.00001 0.00001 0.00000 2.04446 R14 2.04441 0.00002 0.00006 0.00012 0.00017 2.04458 R15 4.32747 -0.07154 0.00000 0.00000 0.00000 4.32747 R16 2.04210 -0.00002 -0.00002 -0.00001 -0.00003 2.04207 R17 2.04206 0.00001 0.00004 0.00010 0.00013 2.04219 R18 4.39156 -0.07177 0.00000 0.00000 0.00000 4.39156 R19 2.68922 -0.00015 0.00016 -0.00012 0.00004 2.68926 R20 2.68936 -0.00015 0.00015 -0.00012 0.00003 2.68939 A1 2.12159 -0.00155 -0.00048 -0.00016 -0.00064 2.12095 A2 2.07812 0.00062 -0.00055 -0.00102 -0.00157 2.07654 A3 2.08347 0.00092 0.00103 0.00119 0.00221 2.08569 A4 2.07366 0.00172 0.00024 0.00009 0.00033 2.07399 A5 2.02779 0.00608 0.00002 -0.00004 -0.00002 2.02777 A6 2.18174 -0.00780 -0.00026 -0.00005 -0.00032 2.18142 A7 2.07350 0.00173 0.00024 0.00010 0.00033 2.07383 A8 2.18307 -0.00780 -0.00028 0.00002 -0.00027 2.18280 A9 2.02662 0.00607 0.00005 -0.00012 -0.00007 2.02656 A10 2.12167 -0.00156 -0.00047 -0.00018 -0.00065 2.12102 A11 2.07849 0.00063 -0.00056 -0.00099 -0.00155 2.07694 A12 2.08303 0.00092 0.00102 0.00117 0.00220 2.08523 A13 2.08802 -0.00018 0.00024 0.00007 0.00031 2.08833 A14 2.09525 0.00025 0.00077 0.00110 0.00187 2.09712 A15 2.09992 -0.00008 -0.00100 -0.00117 -0.00218 2.09774 A16 2.08793 -0.00017 0.00023 0.00009 0.00032 2.08825 A17 2.09531 0.00025 0.00077 0.00109 0.00187 2.09718 A18 2.09994 -0.00008 -0.00100 -0.00118 -0.00218 2.09776 A19 2.03733 -0.00002 -0.00053 -0.00030 -0.00083 2.03649 A20 2.03643 -0.00012 -0.00071 -0.00042 -0.00113 2.03530 A21 1.80125 0.00023 0.00059 0.00022 0.00080 1.80205 A22 1.98636 -0.00003 0.00099 -0.00080 0.00019 1.98655 A23 1.77035 -0.00007 -0.00011 0.00078 0.00068 1.77102 A24 1.77254 0.00008 -0.00010 0.00125 0.00115 1.77369 A25 2.04366 -0.00004 -0.00053 -0.00042 -0.00095 2.04271 A26 2.04277 -0.00013 -0.00070 -0.00056 -0.00126 2.04150 A27 1.78642 0.00027 0.00057 0.00024 0.00080 1.78722 A28 1.99252 -0.00002 0.00116 -0.00081 0.00034 1.99286 A29 1.76366 -0.00007 -0.00026 0.00099 0.00073 1.76440 A30 1.76609 0.00008 -0.00019 0.00153 0.00135 1.76744 A31 1.47213 0.01510 -0.00065 -0.00058 -0.00125 1.47088 A32 1.91912 -0.00327 -0.00032 0.00061 0.00029 1.91941 A33 1.91741 -0.00336 -0.00013 0.00039 0.00026 1.91767 A34 1.91907 -0.00325 -0.00035 0.00087 0.00052 1.91959 A35 1.91722 -0.00335 -0.00015 0.00067 0.00053 1.91776 A36 2.18698 0.00237 0.00099 -0.00155 -0.00056 2.18642 D1 0.00069 0.00002 0.00007 0.00026 0.00033 0.00102 D2 3.14151 -0.00003 -0.00002 0.00000 -0.00002 3.14149 D3 -3.14143 0.00001 0.00001 0.00005 0.00006 -3.14137 D4 -0.00061 -0.00003 -0.00008 -0.00021 -0.00029 -0.00090 D5 -0.00067 -0.00002 -0.00006 -0.00025 -0.00031 -0.00098 D6 3.14086 -0.00001 -0.00007 -0.00026 -0.00033 3.14053 D7 3.14145 -0.00001 -0.00001 -0.00003 -0.00004 3.14141 D8 -0.00020 0.00000 -0.00002 -0.00004 -0.00006 -0.00027 D9 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D10 3.14072 -0.00004 -0.00011 -0.00032 -0.00043 3.14029 D11 -3.14079 0.00004 0.00010 0.00026 0.00036 -3.14044 D12 -0.00004 0.00000 -0.00001 -0.00004 -0.00004 -0.00008 D13 1.24542 -0.00010 0.00163 0.00457 0.00621 1.25162 D14 -1.21583 0.00018 0.00129 0.00748 0.00877 -1.20706 D15 -3.12807 -0.00003 0.00146 0.00573 0.00719 -3.12088 D16 -1.89699 -0.00014 0.00153 0.00429 0.00583 -1.89116 D17 1.92494 0.00014 0.00120 0.00720 0.00839 1.93334 D18 0.01271 -0.00007 0.00136 0.00545 0.00681 0.01952 D19 -0.00063 -0.00002 -0.00006 -0.00023 -0.00029 -0.00092 D20 3.14146 -0.00001 -0.00001 -0.00002 -0.00004 3.14142 D21 -3.14146 0.00003 0.00003 0.00004 0.00007 -3.14139 D22 0.00063 0.00003 0.00008 0.00025 0.00033 0.00096 D23 1.91135 0.00012 -0.00137 -0.00456 -0.00593 1.90542 D24 -1.93938 -0.00011 -0.00131 -0.00695 -0.00827 -1.94764 D25 -0.01289 0.00007 -0.00137 -0.00550 -0.00688 -0.01977 D26 -1.23106 0.00008 -0.00147 -0.00485 -0.00632 -1.23738 D27 1.20140 -0.00015 -0.00141 -0.00724 -0.00865 1.19274 D28 3.12788 0.00003 -0.00147 -0.00579 -0.00727 3.12062 D29 0.00066 0.00002 0.00006 0.00025 0.00031 0.00098 D30 -3.14088 0.00001 0.00007 0.00026 0.00033 -3.14055 D31 -3.14143 0.00001 0.00002 0.00004 0.00006 -3.14137 D32 0.00021 0.00000 0.00002 0.00005 0.00007 0.00029 D33 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D34 -3.14154 -0.00001 0.00001 0.00000 0.00001 -3.14153 D35 3.14153 0.00001 -0.00001 -0.00002 -0.00002 3.14151 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.01415 0.00010 0.00151 0.00605 0.00756 0.02170 D38 -1.89179 -0.00166 0.00212 0.00531 0.00743 -1.88436 D39 1.91809 0.00173 0.00112 0.00657 0.00769 1.92578 D40 -2.10210 0.00006 0.00191 0.00598 0.00790 -2.09421 D41 2.27514 -0.00169 0.00252 0.00525 0.00777 2.28291 D42 -0.19816 0.00169 0.00153 0.00650 0.00803 -0.19013 D43 2.13029 0.00009 0.00092 0.00617 0.00708 2.13737 D44 0.22435 -0.00167 0.00153 0.00543 0.00696 0.23130 D45 -2.24895 0.00172 0.00053 0.00669 0.00722 -2.24173 D46 -0.01413 -0.00010 -0.00151 -0.00605 -0.00755 -0.02168 D47 1.89186 0.00164 -0.00209 -0.00558 -0.00767 1.88419 D48 -1.91826 -0.00171 -0.00114 -0.00628 -0.00741 -1.92567 D49 2.10097 -0.00006 -0.00197 -0.00605 -0.00802 2.09295 D50 -2.27623 0.00167 -0.00255 -0.00558 -0.00814 -2.28436 D51 0.19684 -0.00167 -0.00160 -0.00628 -0.00788 0.18896 D52 -2.12916 -0.00008 -0.00088 -0.00610 -0.00698 -2.13614 D53 -0.22317 0.00165 -0.00146 -0.00564 -0.00710 -0.23027 D54 2.24989 -0.00169 -0.00051 -0.00633 -0.00684 2.24305 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.020285 0.001800 NO RMS Displacement 0.005635 0.001200 NO Predicted change in Energy=-6.704429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001262 1.946507 1.406637 2 6 0 -0.005659 0.709511 0.727318 3 6 0 -0.005659 0.708098 -0.688152 4 6 0 0.001179 1.943793 -1.369712 5 6 0 0.006774 3.154296 -0.682167 6 6 0 0.006830 3.155681 0.716803 7 1 0 0.001489 1.950376 2.496751 8 1 0 0.001362 1.946092 -2.459823 9 1 0 0.011022 4.094531 -1.230470 10 1 0 0.011122 4.096995 1.263263 11 6 0 -0.010805 -0.491382 -1.528290 12 1 0 -0.924773 -0.703251 -2.067028 13 1 0 0.887793 -0.688028 -2.097903 14 6 0 -0.010902 -0.488221 1.567339 15 1 0 -0.925425 -0.712370 2.097564 16 1 0 0.888739 -0.697282 2.128422 17 16 0 0.025917 -2.199977 -0.004001 18 8 0 1.302745 -2.828382 -0.008833 19 8 0 -1.224521 -2.879524 -0.008735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411269 0.000000 3 C 2.433484 1.415470 0.000000 4 C 2.776350 2.433317 1.411210 0.000000 5 C 2.412858 2.822016 2.446237 1.392145 0.000000 6 C 1.392122 2.446224 2.822183 2.412934 1.398971 7 H 1.090121 2.161178 3.418613 3.866468 3.399260 8 H 3.866459 3.418632 2.161365 1.090113 2.149383 9 H 3.401240 3.910444 3.429624 2.155263 1.088438 10 H 2.155285 3.429660 3.910617 3.401314 2.161804 11 C 3.815396 2.555374 1.464449 2.440362 3.742620 12 H 4.465994 3.263286 2.176689 2.889719 4.203128 13 H 4.473088 3.276163 2.175964 2.871032 4.188550 14 C 2.440057 1.462951 2.553125 3.813280 4.281182 15 H 2.899268 2.178369 3.259434 4.464952 4.852526 16 H 2.880662 2.177638 3.272327 4.472133 4.848909 17 S 4.379935 3.000157 2.987634 4.363095 5.397083 18 O 5.147522 3.843244 3.831459 5.130274 6.158356 19 O 5.176524 3.861162 3.849450 5.159359 6.194884 6 7 8 9 10 6 C 0.000000 7 H 2.149652 0.000000 8 H 3.399130 4.956576 0.000000 9 H 2.161788 4.299961 2.475316 0.000000 10 H 1.088443 2.475795 4.299750 2.493734 0.000000 11 C 4.282736 4.707790 2.609441 4.595625 5.370890 12 H 4.848603 5.359830 2.833907 4.959259 5.916849 13 H 4.844870 5.371923 2.802737 4.939032 5.912904 14 C 3.741891 2.609735 4.705748 5.369342 4.595341 15 H 4.211581 2.847584 5.356877 5.921067 4.970228 16 H 4.197113 2.816553 5.369064 5.917264 4.950132 17 S 5.403979 4.845594 4.818874 6.412899 6.423241 18 O 6.165627 5.550472 5.522368 7.147564 7.158727 19 O 6.202123 5.577499 5.549522 7.187256 7.198376 11 12 13 14 15 11 C 0.000000 12 H 1.081880 0.000000 13 H 1.081946 1.812893 0.000000 14 C 3.095631 3.753668 3.779097 0.000000 15 H 3.745956 4.164602 4.570591 1.080618 0.000000 16 H 3.771355 4.570630 4.226335 1.080682 1.814490 17 S 2.290000 2.720309 2.722728 2.323913 2.744923 18 O 3.081514 3.703267 3.019522 3.112288 3.725475 19 O 3.079834 3.010413 3.691768 3.110500 3.036859 16 17 18 19 16 H 0.000000 17 S 2.747687 0.000000 18 O 3.046448 1.423098 0.000000 19 O 3.714228 1.423166 2.527784 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042864 1.385080 -0.000269 2 6 0 0.801870 0.713167 -0.012382 3 6 0 0.791997 -0.702269 -0.012601 4 6 0 2.023559 -1.391203 -0.000781 5 6 0 3.238116 -0.710906 0.009898 6 6 0 3.247861 0.688031 0.010170 7 1 0 2.053247 2.475151 0.000140 8 1 0 2.019342 -2.481308 -0.000754 9 1 0 4.175032 -1.264819 0.017931 10 1 0 4.192398 1.228854 0.018418 11 6 0 -0.412451 -1.535223 -0.022809 12 1 0 -0.623772 -2.072569 -0.937723 13 1 0 -0.616193 -2.103764 0.874886 14 6 0 -0.390790 1.560332 -0.022425 15 1 0 -0.608000 2.092003 -0.937784 16 1 0 -0.600194 2.122541 0.876432 17 16 0 -2.112042 -0.000754 0.007112 18 8 0 -2.745714 -0.001992 1.281343 19 8 0 -2.786454 -0.001268 -1.246112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3483820 0.5896061 0.5245368 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 331.1405540204 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000348 0.000009 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177682526374E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106304 -0.000092682 -0.000018701 2 6 -0.000070501 -0.000143059 0.000264288 3 6 -0.000068852 -0.000170842 -0.000247713 4 6 0.000105715 -0.000088815 0.000007969 5 6 0.000000741 0.000055754 0.000003556 6 6 0.000000219 0.000051832 -0.000004591 7 1 -0.000000779 -0.000010878 -0.000026668 8 1 -0.000001305 -0.000010419 0.000027264 9 1 -0.000005372 0.000045292 0.000006929 10 1 -0.000005033 0.000046643 -0.000006066 11 6 0.001221150 -0.056367684 0.050579967 12 1 0.000026075 -0.000079763 -0.000016930 13 1 -0.000106078 0.000032939 -0.000196882 14 6 0.001213135 -0.055929099 -0.051639712 15 1 0.000030717 -0.000069248 0.000032122 16 1 -0.000109488 0.000046654 0.000216023 17 16 -0.002307176 0.112883311 0.001034416 18 8 -0.000269102 -0.000105802 -0.000007227 19 8 0.000239630 -0.000094135 -0.000008045 ------------------------------------------------------------------- Cartesian Forces: Max 0.112883311 RMS 0.020640145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071786510 RMS 0.009946216 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.02D-05 DEPred=-6.70D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.4270D+00 1.2462D-01 Trust test= 1.53D+00 RLast= 4.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.01160 0.01294 0.01662 0.02083 Eigenvalues --- 0.02100 0.02104 0.02117 0.02135 0.02139 Eigenvalues --- 0.03259 0.04187 0.05642 0.06030 0.06205 Eigenvalues --- 0.06455 0.06558 0.07693 0.08499 0.10884 Eigenvalues --- 0.10941 0.11493 0.15152 0.16000 0.16000 Eigenvalues --- 0.16034 0.20565 0.22000 0.22777 0.24281 Eigenvalues --- 0.24713 0.32318 0.32457 0.32604 0.32607 Eigenvalues --- 0.32615 0.34853 0.34879 0.34936 0.34994 Eigenvalues --- 0.36897 0.40833 0.41655 0.42854 0.46108 Eigenvalues --- 0.46969 0.54514 0.96795 0.975601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.46137867D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77791 -0.35491 -0.43935 0.01635 Iteration 1 RMS(Cart)= 0.01727273 RMS(Int)= 0.00013134 Iteration 2 RMS(Cart)= 0.00016578 RMS(Int)= 0.00003036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003036 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66691 -0.00045 0.00309 0.00114 0.00422 2.67113 R2 2.63073 0.00053 -0.00284 -0.00140 -0.00424 2.62649 R3 2.06003 -0.00003 -0.00053 -0.00041 -0.00094 2.05909 R4 2.67485 -0.00702 -0.00269 -0.00135 -0.00405 2.67081 R5 2.76458 -0.00375 0.00022 -0.00101 -0.00078 2.76380 R6 2.66680 -0.00045 0.00307 0.00118 0.00425 2.67105 R7 2.76741 -0.00379 0.00018 -0.00102 -0.00084 2.76657 R8 2.63077 0.00053 -0.00284 -0.00139 -0.00422 2.62655 R9 2.06002 -0.00003 -0.00051 -0.00040 -0.00091 2.05910 R10 2.64367 0.00088 0.00275 0.00138 0.00415 2.64782 R11 2.05685 0.00004 0.00015 0.00022 0.00038 2.05723 R12 2.05686 0.00004 0.00014 0.00023 0.00037 2.05723 R13 2.04446 0.00000 0.00008 -0.00004 0.00005 2.04450 R14 2.04458 0.00001 0.00032 0.00010 0.00042 2.04500 R15 4.32747 -0.07155 0.00000 0.00000 0.00000 4.32747 R16 2.04207 0.00000 0.00004 -0.00005 -0.00001 2.04206 R17 2.04219 0.00001 0.00026 0.00009 0.00035 2.04254 R18 4.39156 -0.07179 0.00000 0.00000 0.00000 4.39156 R19 2.68926 -0.00019 0.00023 -0.00019 0.00003 2.68930 R20 2.68939 -0.00017 0.00021 -0.00016 0.00005 2.68945 A1 2.12095 -0.00149 -0.00107 -0.00019 -0.00127 2.11968 A2 2.07654 0.00073 -0.00190 -0.00140 -0.00329 2.07326 A3 2.08569 0.00075 0.00297 0.00158 0.00456 2.09025 A4 2.07399 0.00169 0.00049 0.00012 0.00062 2.07461 A5 2.02777 0.00609 0.00029 -0.00023 0.00014 2.02791 A6 2.18142 -0.00778 -0.00078 0.00011 -0.00076 2.18066 A7 2.07383 0.00170 0.00050 0.00012 0.00063 2.07446 A8 2.18280 -0.00779 -0.00075 0.00018 -0.00066 2.18214 A9 2.02656 0.00609 0.00025 -0.00030 0.00003 2.02658 A10 2.12102 -0.00149 -0.00107 -0.00020 -0.00128 2.11973 A11 2.07694 0.00074 -0.00188 -0.00137 -0.00325 2.07369 A12 2.08523 0.00076 0.00295 0.00157 0.00453 2.08976 A13 2.08833 -0.00021 0.00057 0.00007 0.00065 2.08897 A14 2.09712 0.00013 0.00245 0.00165 0.00409 2.10121 A15 2.09774 0.00007 -0.00302 -0.00171 -0.00474 2.09300 A16 2.08825 -0.00020 0.00058 0.00008 0.00066 2.08891 A17 2.09718 0.00013 0.00245 0.00164 0.00409 2.10127 A18 2.09776 0.00007 -0.00303 -0.00172 -0.00475 2.09301 A19 2.03649 0.00009 -0.00129 -0.00001 -0.00129 2.03521 A20 2.03530 -0.00007 -0.00170 -0.00053 -0.00221 2.03309 A21 1.80205 0.00010 0.00158 -0.00018 0.00128 1.80333 A22 1.98655 -0.00007 0.00086 -0.00100 -0.00016 1.98639 A23 1.77102 -0.00013 0.00059 0.00051 0.00114 1.77216 A24 1.77369 0.00010 0.00097 0.00194 0.00296 1.77665 A25 2.04271 0.00007 -0.00139 -0.00017 -0.00155 2.04116 A26 2.04150 -0.00008 -0.00181 -0.00071 -0.00250 2.03900 A27 1.78722 0.00014 0.00156 -0.00015 0.00128 1.78850 A28 1.99286 -0.00007 0.00114 -0.00100 0.00011 1.99297 A29 1.76440 -0.00013 0.00052 0.00071 0.00128 1.76567 A30 1.76744 0.00010 0.00108 0.00234 0.00346 1.77090 A31 1.47088 0.01533 -0.00184 -0.00055 -0.00253 1.46835 A32 1.91941 -0.00329 0.00003 0.00101 0.00107 1.92048 A33 1.91767 -0.00346 0.00019 0.00026 0.00049 1.91815 A34 1.91959 -0.00328 0.00025 0.00124 0.00152 1.92111 A35 1.91776 -0.00345 0.00046 0.00053 0.00102 1.91878 A36 2.18642 0.00245 0.00020 -0.00191 -0.00174 2.18468 D1 0.00102 0.00002 0.00035 0.00071 0.00105 0.00207 D2 3.14149 -0.00004 -0.00004 -0.00003 -0.00008 3.14141 D3 -3.14137 0.00002 0.00007 0.00015 0.00022 -3.14115 D4 -0.00090 -0.00004 -0.00032 -0.00059 -0.00091 -0.00180 D5 -0.00098 -0.00002 -0.00033 -0.00067 -0.00100 -0.00198 D6 3.14053 -0.00001 -0.00035 -0.00072 -0.00107 3.13946 D7 3.14141 -0.00002 -0.00005 -0.00011 -0.00016 3.14126 D8 -0.00027 -0.00001 -0.00007 -0.00016 -0.00023 -0.00050 D9 -0.00007 0.00000 -0.00003 -0.00006 -0.00009 -0.00016 D10 3.14029 -0.00006 -0.00047 -0.00089 -0.00136 3.13893 D11 -3.14044 0.00006 0.00040 0.00075 0.00114 -3.13929 D12 -0.00008 0.00000 -0.00004 -0.00008 -0.00012 -0.00020 D13 1.25162 0.00000 0.00653 0.01406 0.02062 1.27224 D14 -1.20706 0.00013 0.00906 0.01715 0.02618 -1.18088 D15 -3.12088 -0.00004 0.00755 0.01474 0.02229 -3.09859 D16 -1.89116 -0.00006 0.00612 0.01327 0.01941 -1.87175 D17 1.93334 0.00007 0.00865 0.01635 0.02498 1.95832 D18 0.01952 -0.00010 0.00713 0.01395 0.02109 0.04061 D19 -0.00092 -0.00002 -0.00030 -0.00063 -0.00093 -0.00185 D20 3.14142 -0.00002 -0.00004 -0.00010 -0.00014 3.14128 D21 -3.14139 0.00004 0.00010 0.00013 0.00023 -3.14116 D22 0.00096 0.00004 0.00036 0.00066 0.00101 0.00197 D23 1.90542 0.00005 -0.00608 -0.01361 -0.01971 1.88571 D24 -1.94764 -0.00005 -0.00862 -0.01609 -0.02469 -1.97233 D25 -0.01977 0.00010 -0.00721 -0.01410 -0.02131 -0.04108 D26 -1.23738 -0.00001 -0.00651 -0.01442 -0.02095 -1.25833 D27 1.19274 -0.00011 -0.00905 -0.01690 -0.02592 1.16682 D28 3.12062 0.00004 -0.00764 -0.01491 -0.02255 3.09807 D29 0.00098 0.00002 0.00033 0.00067 0.00100 0.00198 D30 -3.14055 0.00001 0.00034 0.00071 0.00105 -3.13950 D31 -3.14137 0.00002 0.00007 0.00014 0.00020 -3.14117 D32 0.00029 0.00001 0.00008 0.00018 0.00026 0.00054 D33 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 D34 -3.14153 -0.00001 0.00001 0.00003 0.00004 -3.14149 D35 3.14151 0.00001 -0.00002 -0.00006 -0.00008 3.14142 D36 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D37 0.02170 0.00016 0.00792 0.01548 0.02339 0.04510 D38 -1.88436 -0.00165 0.00829 0.01434 0.02264 -1.86172 D39 1.92578 0.00175 0.00777 0.01586 0.02361 1.94939 D40 -2.09421 0.00008 0.00850 0.01536 0.02386 -2.07035 D41 2.28291 -0.00173 0.00887 0.01421 0.02311 2.30602 D42 -0.19013 0.00167 0.00835 0.01573 0.02407 -0.16606 D43 2.13737 0.00016 0.00705 0.01561 0.02265 2.16002 D44 0.23130 -0.00165 0.00743 0.01446 0.02190 0.25320 D45 -2.24173 0.00175 0.00690 0.01598 0.02286 -2.21887 D46 -0.02168 -0.00016 -0.00791 -0.01548 -0.02338 -0.04507 D47 1.88419 0.00164 -0.00852 -0.01456 -0.02310 1.86109 D48 -1.92567 -0.00174 -0.00749 -0.01557 -0.02304 -1.94871 D49 2.09295 -0.00007 -0.00866 -0.01545 -0.02412 2.06883 D50 -2.28436 0.00173 -0.00927 -0.01454 -0.02384 -2.30820 D51 0.18896 -0.00166 -0.00823 -0.01555 -0.02378 0.16518 D52 -2.13614 -0.00016 -0.00692 -0.01553 -0.02244 -2.15859 D53 -0.23027 0.00164 -0.00753 -0.01462 -0.02216 -0.25243 D54 2.24305 -0.00174 -0.00649 -0.01563 -0.02210 2.22095 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.063402 0.001800 NO RMS Displacement 0.017274 0.001200 NO Predicted change in Energy=-1.488341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003549 1.947796 1.407454 2 6 0 -0.013776 0.709340 0.726338 3 6 0 -0.013814 0.707880 -0.686991 4 6 0 0.003276 1.944991 -1.370456 5 6 0 0.017786 3.153053 -0.683265 6 6 0 0.017958 3.154476 0.717901 7 1 0 0.003983 1.947440 2.497079 8 1 0 0.003536 1.943026 -2.460085 9 1 0 0.028885 4.095979 -1.227231 10 1 0 0.029201 4.098502 1.259956 11 6 0 -0.027405 -0.491750 -1.526048 12 1 0 -0.949651 -0.706712 -2.049277 13 1 0 0.862046 -0.680388 -2.112889 14 6 0 -0.027565 -0.488594 1.565256 15 1 0 -0.950197 -0.715361 2.080089 16 1 0 0.863211 -0.689351 2.143603 17 16 0 0.044799 -2.201170 -0.003954 18 8 0 1.333637 -2.804600 -0.009256 19 8 0 -1.190971 -2.907093 -0.009238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413503 0.000000 3 C 2.434007 1.413330 0.000000 4 C 2.777911 2.433859 1.413457 0.000000 5 C 2.413286 2.821295 2.445380 1.389912 0.000000 6 C 1.389880 2.445356 2.821447 2.413360 1.401167 7 H 1.089625 2.160724 3.416888 3.867536 3.401217 8 H 3.867541 3.416953 2.160960 1.089630 2.149757 9 H 3.399544 3.909933 3.431166 2.155903 1.088638 10 H 2.155911 3.431182 3.910085 3.399610 2.161044 11 C 3.815465 2.552654 1.464006 2.441897 3.741245 12 H 4.461389 3.253476 2.175474 2.898344 4.207102 13 H 4.476290 3.280185 2.174305 2.860298 4.177543 14 C 2.441693 1.462539 2.550364 3.813357 4.280128 15 H 2.907657 2.176993 3.249486 4.460140 4.851571 16 H 2.869753 2.175795 3.276231 4.475250 4.844584 17 S 4.382658 3.001305 2.988737 4.365743 5.397212 18 O 5.134342 3.834631 3.822626 5.116771 6.138353 19 O 5.196521 3.873687 3.861745 5.178983 6.216170 6 7 8 9 10 6 C 0.000000 7 H 2.150024 0.000000 8 H 3.401090 4.957165 0.000000 9 H 2.161039 4.299688 2.481084 0.000000 10 H 1.088639 2.481567 4.299469 2.487188 0.000000 11 C 4.281627 4.704910 2.607972 4.597795 5.369864 12 H 4.847919 5.350074 2.845776 4.969823 5.916017 13 H 4.840665 5.375272 2.782064 4.928714 5.908257 14 C 3.740594 2.608362 4.702883 5.368378 4.597595 15 H 4.215271 2.859169 5.346943 5.919963 4.980473 16 H 4.185939 2.795691 5.372373 5.912530 4.939630 17 S 5.404141 4.844357 4.817535 6.414885 6.425230 18 O 6.145759 5.534580 5.505968 7.127681 7.138997 19 O 6.223572 5.592497 5.563915 7.212113 7.223436 11 12 13 14 15 11 C 0.000000 12 H 1.081904 0.000000 13 H 1.082169 1.813005 0.000000 14 C 3.091305 3.736665 3.789055 0.000000 15 H 3.729044 4.129375 4.567987 1.080614 0.000000 16 H 3.781346 4.568043 4.256501 1.080866 1.814707 17 S 2.290000 2.721339 2.725487 2.323913 2.746067 18 O 3.082591 3.711634 3.026541 3.113815 3.734459 19 O 3.080337 3.010261 3.687606 3.111539 3.037589 16 17 18 19 16 H 0.000000 17 S 2.750890 0.000000 18 O 3.054567 1.423116 0.000000 19 O 3.711167 1.423194 2.526687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044843 1.385792 -0.000635 2 6 0 0.802425 0.712178 -0.025800 3 6 0 0.792425 -0.701117 -0.026219 4 6 0 2.025255 -1.392051 -0.001655 5 6 0 3.237333 -0.712177 0.020509 6 6 0 3.247222 0.688955 0.021058 7 1 0 2.051068 2.475399 0.000083 8 1 0 2.016703 -2.481647 -0.001694 9 1 0 4.176869 -1.261834 0.037298 10 1 0 4.194418 1.225292 0.038283 11 6 0 -0.412146 -1.532904 -0.047452 12 1 0 -0.624555 -2.054617 -0.971148 13 1 0 -0.609827 -2.118795 0.840660 14 6 0 -0.390310 1.558323 -0.046779 15 1 0 -0.608248 2.074726 -0.970662 16 1 0 -0.593077 2.137673 0.842889 17 16 0 -2.112752 -0.000523 0.014576 18 8 0 -2.724167 -0.002468 1.299654 19 8 0 -2.811033 -0.001261 -1.225539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3496742 0.5892559 0.5243472 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 331.1336990764 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000045 -0.001054 0.000018 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177466083320E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203050 -0.001476783 -0.000213965 2 6 -0.000122414 0.000489267 0.000666632 3 6 -0.000117519 0.000482404 -0.000694880 4 6 0.000202481 -0.001462003 0.000216263 5 6 0.000012005 0.000885586 0.000955391 6 6 0.000010926 0.000887896 -0.000962395 7 1 0.000003065 0.000253973 0.000188323 8 1 0.000002010 0.000249928 -0.000180319 9 1 -0.000014177 -0.000171845 -0.000214312 10 1 -0.000013543 -0.000167653 0.000217436 11 6 0.002416474 -0.056253229 0.049921608 12 1 0.000007239 -0.000366952 0.000110010 13 1 -0.000210388 -0.000081844 -0.000237598 14 6 0.002396195 -0.055757069 -0.050974092 15 1 0.000007750 -0.000386222 -0.000087803 16 1 -0.000204764 -0.000097316 0.000271441 17 16 -0.004450780 0.112933204 0.000974700 18 8 -0.000283499 -0.000004636 0.000021348 19 8 0.000155889 0.000043293 0.000022214 ------------------------------------------------------------------- Cartesian Forces: Max 0.112933204 RMS 0.020588011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071815252 RMS 0.009951433 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= -2.16D-05 DEPred=-1.49D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.8033D-01 Trust test= 1.45D+00 RLast= 1.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.01160 0.01277 0.01663 0.02083 Eigenvalues --- 0.02100 0.02104 0.02116 0.02134 0.02139 Eigenvalues --- 0.03249 0.04085 0.05618 0.06010 0.06224 Eigenvalues --- 0.06436 0.06545 0.07688 0.08844 0.10322 Eigenvalues --- 0.10933 0.11524 0.16000 0.16000 0.16030 Eigenvalues --- 0.16819 0.21774 0.22000 0.23751 0.24281 Eigenvalues --- 0.24720 0.32280 0.32451 0.32605 0.32608 Eigenvalues --- 0.32620 0.34769 0.34879 0.34994 0.35051 Eigenvalues --- 0.38474 0.41660 0.42495 0.46107 0.46889 Eigenvalues --- 0.53326 0.95630 0.97358 1.147331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.52046889D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.29307 8.05786 -4.21565 -0.85680 0.30766 Iteration 1 RMS(Cart)= 0.02603964 RMS(Int)= 0.00029519 Iteration 2 RMS(Cart)= 0.00037566 RMS(Int)= 0.00007284 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007284 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67113 -0.00100 -0.00505 0.00154 -0.00354 2.66760 R2 2.62649 0.00119 0.00338 0.00050 0.00391 2.63040 R3 2.05909 0.00019 0.00018 0.00030 0.00048 2.05957 R4 2.67081 -0.00641 0.00509 -0.00108 0.00399 2.67480 R5 2.76380 -0.00338 0.00112 -0.00088 0.00024 2.76404 R6 2.67105 -0.00100 -0.00506 0.00156 -0.00352 2.66752 R7 2.76657 -0.00343 0.00111 -0.00086 0.00026 2.76683 R8 2.62655 0.00118 0.00339 0.00049 0.00390 2.63045 R9 2.05910 0.00018 0.00019 0.00028 0.00047 2.05957 R10 2.64782 0.00040 -0.00471 0.00134 -0.00333 2.64450 R11 2.05723 -0.00004 -0.00031 0.00030 -0.00001 2.05721 R12 2.05723 -0.00004 -0.00031 0.00031 0.00000 2.05723 R13 2.04450 0.00001 0.00030 -0.00022 0.00008 2.04458 R14 2.04500 -0.00003 0.00003 -0.00027 -0.00025 2.04475 R15 4.32747 -0.07158 0.00000 0.00000 0.00000 4.32747 R16 2.04206 0.00003 0.00032 -0.00021 0.00011 2.04218 R17 2.04254 -0.00001 0.00006 -0.00026 -0.00020 2.04234 R18 4.39156 -0.07182 0.00000 0.00000 0.00000 4.39156 R19 2.68930 -0.00025 0.00014 -0.00032 -0.00018 2.68912 R20 2.68945 -0.00016 0.00004 -0.00033 -0.00028 2.68916 A1 2.11968 -0.00137 0.00096 0.00026 0.00117 2.12085 A2 2.07326 0.00095 0.00305 -0.00090 0.00217 2.07543 A3 2.09025 0.00042 -0.00400 0.00064 -0.00334 2.08691 A4 2.07461 0.00164 -0.00065 0.00004 -0.00058 2.07403 A5 2.02791 0.00605 0.00084 -0.00087 0.00016 2.02807 A6 2.18066 -0.00770 -0.00019 0.00082 0.00043 2.18109 A7 2.07446 0.00165 -0.00061 0.00001 -0.00058 2.07388 A8 2.18214 -0.00773 -0.00021 0.00086 0.00044 2.18258 A9 2.02658 0.00608 0.00083 -0.00086 0.00014 2.02673 A10 2.11973 -0.00137 0.00094 0.00027 0.00117 2.12090 A11 2.07369 0.00094 0.00305 -0.00092 0.00216 2.07585 A12 2.08976 0.00043 -0.00400 0.00065 -0.00333 2.08643 A13 2.08897 -0.00027 -0.00032 -0.00028 -0.00059 2.08839 A14 2.10121 -0.00014 -0.00391 0.00123 -0.00268 2.09853 A15 2.09300 0.00042 0.00423 -0.00095 0.00327 2.09627 A16 2.08891 -0.00027 -0.00031 -0.00029 -0.00058 2.08832 A17 2.10127 -0.00014 -0.00391 0.00123 -0.00269 2.09858 A18 2.09301 0.00042 0.00422 -0.00095 0.00327 2.09628 A19 2.03521 0.00032 0.00006 0.00029 0.00037 2.03558 A20 2.03309 -0.00002 0.00179 0.00023 0.00206 2.03515 A21 1.80333 -0.00016 0.00104 -0.00129 -0.00055 1.80278 A22 1.98639 -0.00013 -0.00054 -0.00060 -0.00120 1.98519 A23 1.77216 -0.00030 0.00039 0.00059 0.00110 1.77326 A24 1.77665 0.00020 -0.00334 0.00085 -0.00239 1.77426 A25 2.04116 0.00032 0.00029 0.00015 0.00046 2.04162 A26 2.03900 -0.00002 0.00203 0.00010 0.00216 2.04116 A27 1.78850 -0.00012 0.00103 -0.00126 -0.00052 1.78798 A28 1.99297 -0.00014 -0.00082 -0.00062 -0.00151 1.99146 A29 1.76567 -0.00031 0.00050 0.00079 0.00140 1.76707 A30 1.77090 0.00020 -0.00378 0.00107 -0.00260 1.76829 A31 1.46835 0.01570 0.00169 0.00056 0.00192 1.47027 A32 1.92048 -0.00329 -0.00133 0.00043 -0.00083 1.91965 A33 1.91815 -0.00369 0.00031 0.00041 0.00081 1.91896 A34 1.92111 -0.00330 -0.00134 0.00033 -0.00094 1.92017 A35 1.91878 -0.00370 0.00020 0.00035 0.00064 1.91941 A36 2.18468 0.00262 0.00074 -0.00135 -0.00068 2.18400 D1 0.00207 0.00005 -0.00183 0.00015 -0.00168 0.00039 D2 3.14141 -0.00008 0.00015 0.00016 0.00031 -3.14146 D3 -3.14115 0.00004 -0.00042 -0.00002 -0.00043 -3.14158 D4 -0.00180 -0.00009 0.00156 0.00000 0.00156 -0.00024 D5 -0.00198 -0.00005 0.00174 -0.00013 0.00161 -0.00036 D6 3.13946 -0.00003 0.00191 -0.00022 0.00168 3.14114 D7 3.14126 -0.00004 0.00030 0.00004 0.00035 -3.14158 D8 -0.00050 -0.00002 0.00047 -0.00006 0.00042 -0.00008 D9 -0.00016 0.00000 0.00015 -0.00003 0.00012 -0.00004 D10 3.13893 -0.00012 0.00235 -0.00002 0.00234 3.14127 D11 -3.13929 0.00012 -0.00201 -0.00004 -0.00206 -3.14135 D12 -0.00020 0.00000 0.00019 -0.00003 0.00016 -0.00005 D13 1.27224 0.00023 -0.03894 0.00334 -0.03554 1.23670 D14 -1.18088 0.00006 -0.04058 0.00410 -0.03654 -1.21742 D15 -3.09859 -0.00009 -0.03757 0.00356 -0.03400 -3.13259 D16 -1.87175 0.00011 -0.03683 0.00336 -0.03341 -1.90517 D17 1.95832 -0.00006 -0.03847 0.00412 -0.03441 1.92390 D18 0.04061 -0.00021 -0.03546 0.00358 -0.03187 0.00873 D19 -0.00185 -0.00005 0.00163 -0.00011 0.00152 -0.00033 D20 3.14128 -0.00004 0.00029 0.00004 0.00032 -3.14158 D21 -3.14116 0.00008 -0.00038 -0.00012 -0.00050 3.14152 D22 0.00197 0.00009 -0.00172 0.00003 -0.00170 0.00027 D23 1.88571 -0.00011 0.03702 -0.00357 0.03339 1.91910 D24 -1.97233 0.00007 0.03842 -0.00392 0.03456 -1.93778 D25 -0.04108 0.00021 0.03587 -0.00360 0.03225 -0.00883 D26 -1.25833 -0.00023 0.03917 -0.00356 0.03555 -1.22277 D27 1.16682 -0.00005 0.04057 -0.00391 0.03672 1.20354 D28 3.09807 0.00009 0.03801 -0.00359 0.03442 3.13248 D29 0.00198 0.00005 -0.00174 0.00013 -0.00161 0.00036 D30 -3.13950 0.00003 -0.00187 0.00022 -0.00166 -3.14116 D31 -3.14117 0.00003 -0.00038 -0.00002 -0.00041 -3.14157 D32 0.00054 0.00001 -0.00051 0.00007 -0.00045 0.00009 D33 -0.00006 0.00000 0.00005 -0.00001 0.00004 -0.00002 D34 -3.14149 -0.00002 -0.00011 0.00008 -0.00003 -3.14152 D35 3.14142 0.00002 0.00018 -0.00010 0.00008 3.14151 D36 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 D37 0.04510 0.00033 -0.03933 0.00394 -0.03540 0.00970 D38 -1.86172 -0.00159 -0.03848 0.00339 -0.03506 -1.89678 D39 1.94939 0.00179 -0.03851 0.00452 -0.03403 1.91535 D40 -2.07035 0.00016 -0.03993 0.00389 -0.03603 -2.10638 D41 2.30602 -0.00177 -0.03908 0.00333 -0.03570 2.27032 D42 -0.16606 0.00161 -0.03911 0.00446 -0.03467 -0.20073 D43 2.16002 0.00033 -0.03833 0.00404 -0.03431 2.12571 D44 0.25320 -0.00160 -0.03748 0.00348 -0.03397 0.21923 D45 -2.21887 0.00179 -0.03751 0.00462 -0.03295 -2.25182 D46 -0.04507 -0.00033 0.03931 -0.00395 0.03537 -0.00969 D47 1.86109 0.00161 0.03847 -0.00329 0.03515 1.89624 D48 -1.94871 -0.00181 0.03837 -0.00459 0.03383 -1.91488 D49 2.06883 -0.00014 0.04017 -0.00395 0.03621 2.10504 D50 -2.30820 0.00180 0.03934 -0.00329 0.03599 -2.27221 D51 0.16518 -0.00162 0.03923 -0.00459 0.03467 0.19985 D52 -2.15859 -0.00034 0.03818 -0.00400 0.03420 -2.12439 D53 -0.25243 0.00161 0.03734 -0.00334 0.03398 -0.21845 D54 2.22095 -0.00182 0.03724 -0.00464 0.03265 2.25361 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.093207 0.001800 NO RMS Displacement 0.026043 0.001200 NO Predicted change in Energy=-1.204730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000135 1.946762 1.406875 2 6 0 -0.001283 0.709437 0.727370 3 6 0 -0.001270 0.707988 -0.688070 4 6 0 0.000112 1.943987 -1.369906 5 6 0 0.001056 3.154325 -0.682391 6 6 0 0.001077 3.155733 0.717016 7 1 0 0.000142 1.949401 2.496752 8 1 0 0.000115 1.945021 -2.459784 9 1 0 0.001706 4.095534 -1.229421 10 1 0 0.001743 4.098041 1.262163 11 6 0 -0.002255 -0.491455 -1.527740 12 1 0 -0.911518 -0.698680 -2.076288 13 1 0 0.900632 -0.690106 -2.090002 14 6 0 -0.002339 -0.488333 1.566858 15 1 0 -0.912287 -0.707575 2.107029 16 1 0 0.901423 -0.699018 2.120814 17 16 0 0.015994 -2.200832 -0.003996 18 8 0 1.285600 -2.843530 -0.009169 19 8 0 -1.240293 -2.869238 -0.009126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411631 0.000000 3 C 2.433795 1.415441 0.000000 4 C 2.776783 2.433656 1.411593 0.000000 5 C 2.413140 2.822217 2.446345 1.391976 0.000000 6 C 1.391948 2.446320 2.822362 2.413208 1.399407 7 H 1.089880 2.160608 3.418216 3.866662 3.399822 8 H 3.866659 3.418277 2.160839 1.089878 2.149777 9 H 3.401071 3.910843 3.430530 2.156129 1.088631 10 H 2.156142 3.430547 3.910995 3.401138 2.161455 11 C 3.815347 2.554929 1.464141 2.440552 3.742504 12 H 4.467874 3.266775 2.175871 2.883354 4.197784 13 H 4.471254 3.272576 2.175662 2.875399 4.191689 14 C 2.440345 1.462666 2.552623 3.813236 4.281132 15 H 2.892790 2.177454 3.262874 4.466803 4.850704 16 H 2.884818 2.177225 3.268692 4.470230 4.849419 17 S 4.381021 3.000810 2.988225 4.364114 5.397977 18 O 5.157955 3.849952 3.837997 5.140467 6.170701 19 O 5.170839 3.858042 3.846126 5.153393 6.186885 6 7 8 9 10 6 C 0.000000 7 H 2.150046 0.000000 8 H 3.399688 4.956538 0.000000 9 H 2.161445 4.300030 2.477599 0.000000 10 H 1.088637 2.478077 4.299812 2.491586 0.000000 11 C 4.282630 4.706838 2.608664 4.596681 5.370945 12 H 4.846842 5.362476 2.822641 4.953347 5.915052 13 H 4.845516 5.368072 2.809193 4.944797 5.913659 14 C 3.741852 2.609072 4.704792 5.369453 4.596486 15 H 4.206129 2.836183 5.359526 5.919217 4.964191 16 H 4.200045 2.822722 5.365181 5.917878 4.955651 17 S 5.404894 4.845455 4.818636 6.414522 6.424887 18 O 6.178066 5.559158 5.530661 7.161564 7.172865 19 O 6.194236 5.571121 5.542692 7.179118 7.190397 11 12 13 14 15 11 C 0.000000 12 H 1.081946 0.000000 13 H 1.082037 1.812222 0.000000 14 C 3.094600 3.760767 3.772094 0.000000 15 H 3.753187 4.183326 4.571875 1.080674 0.000000 16 H 3.764526 4.571916 4.210825 1.080759 1.813782 17 S 2.290000 2.722340 2.723288 2.323913 2.747353 18 O 3.081701 3.701444 3.019155 3.112813 3.724420 19 O 3.081036 3.015390 3.696244 3.112068 3.042776 16 17 18 19 16 H 0.000000 17 S 2.748499 0.000000 18 O 3.046859 1.423020 0.000000 19 O 3.719334 1.423043 2.526024 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043708 1.385249 -0.000092 2 6 0 0.802319 0.713216 -0.005309 3 6 0 0.792336 -0.702190 -0.005411 4 6 0 2.024192 -1.391466 -0.000341 5 6 0 3.238645 -0.711260 0.004320 6 6 0 3.248490 0.688112 0.004454 7 1 0 2.052919 2.475090 0.000008 8 1 0 2.018655 -2.481330 -0.000420 9 1 0 4.176532 -1.263956 0.007776 10 1 0 4.194062 1.227568 0.008015 11 6 0 -0.412139 -1.534612 -0.010091 12 1 0 -0.619914 -2.081846 -0.920020 13 1 0 -0.616909 -2.095720 0.892146 14 6 0 -0.390359 1.559911 -0.009924 15 1 0 -0.603585 2.101448 -0.920488 16 1 0 -0.600435 2.115072 0.893240 17 16 0 -2.112346 -0.000590 0.003104 18 8 0 -2.758903 -0.001965 1.270758 19 8 0 -2.776965 -0.001615 -1.255202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3494701 0.5892963 0.5242480 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 331.1191742432 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000076 0.001581 -0.000004 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177784266897E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052235 -0.000254938 -0.000207782 2 6 -0.000042843 0.000157303 -0.000076889 3 6 -0.000041328 0.000160776 0.000051200 4 6 0.000052728 -0.000248538 0.000211769 5 6 -0.000000043 0.000097278 0.000220978 6 6 -0.000000828 0.000100732 -0.000223527 7 1 0.000001356 0.000105853 0.000082853 8 1 0.000000915 0.000102733 -0.000078191 9 1 -0.000002000 -0.000121008 -0.000054393 10 1 -0.000001684 -0.000119368 0.000055938 11 6 0.000634824 -0.056469294 0.050267663 12 1 0.000011415 -0.000144755 -0.000002028 13 1 -0.000068971 -0.000080932 -0.000065881 14 6 0.000630628 -0.055981045 -0.051296863 15 1 0.000009132 -0.000154694 0.000012424 16 1 -0.000063894 -0.000092565 0.000079057 17 16 -0.001151476 0.112938596 0.000995206 18 8 -0.000057946 0.000001427 0.000014622 19 8 0.000037781 0.000002440 0.000013844 ------------------------------------------------------------------- Cartesian Forces: Max 0.112938596 RMS 0.020621767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071920192 RMS 0.009963908 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 2 3 4 5 6 7 8 9 DE= 3.18D-05 DEPred=-1.20D-04 R=-2.64D-01 Trust test=-2.64D-01 RLast= 1.90D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.01906 0.00005 0.01160 0.01273 0.01662 Eigenvalues --- 0.02083 0.02100 0.02104 0.02116 0.02135 Eigenvalues --- 0.02139 0.03254 0.04596 0.05616 0.06040 Eigenvalues --- 0.06213 0.06404 0.06536 0.07693 0.09100 Eigenvalues --- 0.09949 0.10944 0.11528 0.15886 0.16000 Eigenvalues --- 0.16000 0.16066 0.22000 0.22227 0.24281 Eigenvalues --- 0.24709 0.27445 0.32248 0.32458 0.32605 Eigenvalues --- 0.32608 0.32625 0.34843 0.34879 0.34994 Eigenvalues --- 0.35143 0.39221 0.41657 0.42710 0.46107 Eigenvalues --- 0.47347 0.54598 0.95041 0.975281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 2 is 4.61D-05 Eigenvector: D14 D17 D27 D24 D45 1 0.23735 0.23277 -0.22687 -0.22192 0.20396 D39 D42 D51 D48 D54 1 0.20319 0.20291 -0.19348 -0.18976 -0.18691 Use linear search instead of GDIIS. RFO step: Lambda=-1.90741545D-02 EMin=-1.90618074D-02 I= 1 Eig= -1.91D-02 Dot1= 2.91D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.91D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.72D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06495364 RMS(Int)= 0.00439907 Iteration 2 RMS(Cart)= 0.00398006 RMS(Int)= 0.00175548 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00175547 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00175547 Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66760 -0.00061 0.00000 -0.09536 -0.09554 2.57206 R2 2.63040 0.00040 0.00000 0.08815 0.08830 2.71870 R3 2.05957 0.00008 0.00000 0.03395 0.03395 2.09353 R4 2.67480 -0.00714 0.00000 0.07118 0.07081 2.74561 R5 2.76404 -0.00349 0.00000 0.03881 0.03870 2.80274 R6 2.66752 -0.00062 0.00000 -0.09721 -0.09736 2.57016 R7 2.76683 -0.00353 0.00000 0.04140 0.04150 2.80832 R8 2.63045 0.00039 0.00000 0.08748 0.08766 2.71812 R9 2.05957 0.00008 0.00000 0.03308 0.03308 2.09265 R10 2.64450 0.00067 0.00000 -0.09296 -0.09260 2.55189 R11 2.05721 -0.00008 0.00000 -0.01857 -0.01857 2.03864 R12 2.05723 -0.00008 0.00000 -0.01844 -0.01844 2.03878 R13 2.04458 0.00002 0.00000 -0.00310 -0.00310 2.04148 R14 2.04475 -0.00001 0.00000 -0.01107 -0.01107 2.03369 R15 4.32747 -0.07168 0.00000 0.00000 0.00000 4.32747 R16 2.04218 0.00003 0.00000 -0.00133 -0.00133 2.04084 R17 2.04234 0.00001 0.00000 -0.00860 -0.00860 2.03374 R18 4.39156 -0.07192 0.00000 0.00000 0.00000 4.39156 R19 2.68912 -0.00005 0.00000 0.00665 0.00665 2.69577 R20 2.68916 -0.00003 0.00000 0.01021 0.01021 2.69937 A1 2.12085 -0.00149 0.00000 0.02146 0.02123 2.14209 A2 2.07543 0.00085 0.00000 0.09113 0.09124 2.16667 A3 2.08691 0.00064 0.00000 -0.11259 -0.11248 1.97443 A4 2.07403 0.00169 0.00000 -0.00868 -0.00882 2.06521 A5 2.02807 0.00607 0.00000 -0.00539 -0.00442 2.02365 A6 2.18109 -0.00776 0.00000 0.01406 0.01316 2.19425 A7 2.07388 0.00169 0.00000 -0.00960 -0.00983 2.06405 A8 2.18258 -0.00779 0.00000 0.00821 0.00753 2.19011 A9 2.02673 0.00609 0.00000 0.00139 0.00223 2.02895 A10 2.12090 -0.00149 0.00000 0.02233 0.02216 2.14306 A11 2.07585 0.00085 0.00000 0.08932 0.08940 2.16525 A12 2.08643 0.00064 0.00000 -0.11165 -0.11156 1.97487 A13 2.08839 -0.00020 0.00000 -0.01231 -0.01194 2.07645 A14 2.09853 -0.00001 0.00000 -0.11386 -0.11404 1.98448 A15 2.09627 0.00021 0.00000 0.12617 0.12598 2.22226 A16 2.08832 -0.00020 0.00000 -0.01320 -0.01285 2.07547 A17 2.09858 -0.00001 0.00000 -0.11351 -0.11369 1.98489 A18 2.09628 0.00021 0.00000 0.12671 0.12654 2.22282 A19 2.03558 0.00009 0.00000 0.05309 0.04767 2.08325 A20 2.03515 0.00002 0.00000 0.03219 0.02833 2.06348 A21 1.80278 0.00004 0.00000 -0.03684 -0.03660 1.76618 A22 1.98519 -0.00005 0.00000 0.03506 0.02820 2.01339 A23 1.77326 -0.00012 0.00000 -0.09101 -0.08944 1.68382 A24 1.77426 -0.00001 0.00000 -0.04807 -0.04728 1.72698 A25 2.04162 0.00009 0.00000 0.06214 0.05491 2.09654 A26 2.04116 0.00002 0.00000 0.04178 0.03641 2.07757 A27 1.78798 0.00007 0.00000 -0.03797 -0.03760 1.75038 A28 1.99146 -0.00005 0.00000 0.03195 0.02183 2.01330 A29 1.76707 -0.00013 0.00000 -0.10612 -0.10387 1.66320 A30 1.76829 -0.00002 0.00000 -0.06249 -0.06120 1.70710 A31 1.47027 0.01544 0.00000 0.05185 0.05138 1.52166 A32 1.91965 -0.00342 0.00000 -0.01731 -0.01654 1.90312 A33 1.91896 -0.00349 0.00000 -0.05519 -0.05395 1.86502 A34 1.92017 -0.00342 0.00000 -0.03459 -0.03437 1.88581 A35 1.91941 -0.00350 0.00000 -0.07442 -0.07375 1.84566 A36 2.18400 0.00263 0.00000 0.10523 0.10456 2.28856 D1 0.00039 0.00001 0.00000 0.00695 0.00689 0.00728 D2 -3.14146 -0.00002 0.00000 -0.00565 -0.00547 3.13626 D3 -3.14158 0.00001 0.00000 0.00332 0.00307 -3.13851 D4 -0.00024 -0.00002 0.00000 -0.00928 -0.00929 -0.00952 D5 -0.00036 -0.00001 0.00000 -0.00708 -0.00700 -0.00736 D6 3.14114 0.00000 0.00000 -0.00637 -0.00632 3.13483 D7 -3.14158 -0.00001 0.00000 -0.00347 -0.00360 3.13800 D8 -0.00008 0.00000 0.00000 -0.00276 -0.00292 -0.00299 D9 -0.00004 0.00000 0.00000 0.00005 0.00006 0.00002 D10 3.14127 -0.00003 0.00000 -0.01332 -0.01317 3.12810 D11 -3.14135 0.00003 0.00000 0.01386 0.01375 -3.12761 D12 -0.00005 0.00000 0.00000 0.00048 0.00052 0.00047 D13 1.23670 0.00006 0.00000 0.17364 0.17634 1.41304 D14 -1.21742 0.00001 0.00000 -0.03191 -0.03401 -1.25142 D15 -3.13259 -0.00002 0.00000 0.04898 0.04866 -3.08393 D16 -1.90517 0.00003 0.00000 0.16016 0.16294 -1.74222 D17 1.92390 -0.00002 0.00000 -0.04539 -0.04741 1.87650 D18 0.00873 -0.00005 0.00000 0.03550 0.03526 0.04399 D19 -0.00033 -0.00001 0.00000 -0.00699 -0.00694 -0.00727 D20 -3.14158 -0.00001 0.00000 -0.00329 -0.00305 3.13855 D21 3.14152 0.00002 0.00000 0.00520 0.00507 -3.13660 D22 0.00027 0.00002 0.00000 0.00891 0.00896 0.00923 D23 1.91910 -0.00003 0.00000 -0.14580 -0.14797 1.77113 D24 -1.93778 0.00003 0.00000 0.02980 0.03132 -1.90646 D25 -0.00883 0.00005 0.00000 -0.03677 -0.03655 -0.04538 D26 -1.22277 -0.00006 0.00000 -0.15885 -0.16096 -1.38373 D27 1.20354 0.00000 0.00000 0.01674 0.01833 1.22186 D28 3.13248 0.00002 0.00000 -0.04983 -0.04954 3.08294 D29 0.00036 0.00001 0.00000 0.00698 0.00691 0.00727 D30 -3.14116 0.00001 0.00000 0.00634 0.00628 -3.13488 D31 -3.14157 0.00001 0.00000 0.00329 0.00344 -3.13813 D32 0.00009 0.00000 0.00000 0.00265 0.00281 0.00290 D33 -0.00002 0.00000 0.00000 0.00008 0.00009 0.00007 D34 -3.14152 -0.00001 0.00000 -0.00061 -0.00069 3.14097 D35 3.14151 0.00001 0.00000 0.00071 0.00080 -3.14088 D36 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D37 0.00970 0.00007 0.00000 0.04020 0.04064 0.05034 D38 -1.89678 -0.00162 0.00000 0.05921 0.05989 -1.83689 D39 1.91535 0.00167 0.00000 -0.02196 -0.02181 1.89354 D40 -2.10638 0.00000 0.00000 0.03258 0.03263 -2.07376 D41 2.27032 -0.00169 0.00000 0.05159 0.05187 2.32220 D42 -0.20073 0.00160 0.00000 -0.02958 -0.02983 -0.23056 D43 2.12571 0.00010 0.00000 0.04205 0.04143 2.16714 D44 0.21923 -0.00159 0.00000 0.06106 0.06068 0.27990 D45 -2.25182 0.00170 0.00000 -0.02010 -0.02103 -2.27285 D46 -0.00969 -0.00007 0.00000 -0.03991 -0.04031 -0.05000 D47 1.89624 0.00164 0.00000 -0.04085 -0.04178 1.85446 D48 -1.91488 -0.00168 0.00000 0.00214 0.00215 -1.91273 D49 2.10504 0.00000 0.00000 -0.02635 -0.02674 2.07829 D50 -2.27221 0.00171 0.00000 -0.02730 -0.02821 -2.30043 D51 0.19985 -0.00161 0.00000 0.01569 0.01572 0.21557 D52 -2.12439 -0.00010 0.00000 -0.04774 -0.04655 -2.17094 D53 -0.21845 0.00160 0.00000 -0.04868 -0.04802 -0.26648 D54 2.25361 -0.00172 0.00000 -0.00569 -0.00409 2.24952 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.245761 0.001800 NO RMS Displacement 0.064833 0.001200 NO Predicted change in Energy=-3.665468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002718 1.916818 1.388655 2 6 0 -0.022589 0.719270 0.742308 3 6 0 -0.022233 0.719869 -0.710605 4 6 0 0.003408 1.917809 -1.354094 5 6 0 0.021221 3.176036 -0.657360 6 6 0 0.020843 3.176017 0.693043 7 1 0 0.007661 2.028491 2.490848 8 1 0 0.008847 2.030055 -2.455758 9 1 0 0.034230 4.033813 -1.311472 10 1 0 0.033463 4.033467 1.347716 11 6 0 -0.031414 -0.489838 -1.573751 12 1 0 -0.956481 -0.805034 -2.034147 13 1 0 0.862156 -0.729742 -2.123428 14 6 0 -0.031579 -0.485171 1.607734 15 1 0 -0.954621 -0.825620 2.053175 16 1 0 0.863700 -0.750665 2.142725 17 16 0 0.057192 -2.155891 -0.005148 18 8 0 1.370181 -2.713479 0.007877 19 8 0 -1.228213 -2.778741 0.010670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361075 0.000000 3 C 2.416652 1.452913 0.000000 4 C 2.742750 2.414969 1.360072 0.000000 5 C 2.402530 2.827842 2.457129 1.438365 0.000000 6 C 1.438676 2.457625 2.829267 2.402949 1.350403 7 H 1.107846 2.184575 3.458712 3.846537 3.350859 8 H 3.846086 3.456410 2.182455 1.107381 2.132525 9 H 3.431232 3.899672 3.368451 2.116658 1.078802 10 H 2.117269 3.369505 3.901247 3.431719 2.180749 11 C 3.816937 2.612690 1.486100 2.417897 3.779044 12 H 4.477066 3.302175 2.224840 2.966098 4.324392 13 H 4.480808 3.330893 2.208977 2.887706 4.255776 14 C 2.412203 1.483146 2.612835 3.814180 4.305564 15 H 2.979773 2.230189 3.300964 4.478136 4.930773 16 H 2.902649 2.215261 3.329991 4.482031 4.895838 17 S 4.304952 2.971801 2.962089 4.291571 5.371790 18 O 5.021569 3.776634 3.773978 5.017157 6.078538 19 O 5.046019 3.771592 3.770265 5.043516 6.121007 6 7 8 9 10 6 C 0.000000 7 H 2.132861 0.000000 8 H 3.350869 4.946606 0.000000 9 H 2.180384 4.298798 2.307614 0.000000 10 H 1.078878 2.308104 4.298917 2.659189 0.000000 11 C 4.310404 4.781680 2.670096 4.531724 5.385115 12 H 4.923566 5.425312 3.024458 4.991815 5.985657 13 H 4.888279 5.443303 2.907758 4.902672 5.951784 14 C 3.774084 2.664568 4.779118 5.380272 4.526581 15 H 4.337579 3.043599 5.423433 5.992727 5.008464 16 H 4.269756 2.928770 5.441435 5.959088 4.920290 17 S 5.377549 4.872525 4.850770 6.326093 6.335531 18 O 6.080817 5.523394 5.515781 7.003671 7.007372 19 O 6.122494 5.548707 5.544195 7.053561 7.055899 11 12 13 14 15 11 C 0.000000 12 H 1.080307 0.000000 13 H 1.076181 1.822383 0.000000 14 C 3.181489 3.771082 3.844496 0.000000 15 H 3.757613 4.087374 4.555643 1.079968 0.000000 16 H 3.831638 4.556564 4.266204 1.076209 1.822067 17 S 2.290000 2.639921 2.677495 2.323913 2.651429 18 O 3.067670 3.636672 2.955633 3.080557 3.626563 19 O 3.030148 2.854931 3.622487 3.040233 2.839254 16 17 18 19 16 H 0.000000 17 S 2.690441 0.000000 18 O 2.943933 1.426539 0.000000 19 O 3.610381 1.428447 2.599215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984229 1.370596 0.000408 2 6 0 0.784696 0.728381 -0.034318 3 6 0 0.780310 -0.724526 -0.034944 4 6 0 1.975812 -1.372140 -0.000754 5 6 0 3.236251 -0.679742 0.026967 6 6 0 3.240865 0.670653 0.027506 7 1 0 2.099640 2.472396 0.006937 8 1 0 2.084236 -2.474186 0.004778 9 1 0 4.091659 -1.336804 0.045966 10 1 0 4.100435 1.322370 0.047000 11 6 0 -0.432245 -1.583507 -0.053783 12 1 0 -0.742069 -2.042214 -0.981500 13 1 0 -0.680730 -2.132939 0.837589 14 6 0 -0.416670 1.597944 -0.051755 15 1 0 -0.748655 2.045153 -0.977022 16 1 0 -0.687037 2.133258 0.841870 17 16 0 -2.093528 -0.009250 0.023389 18 8 0 -2.660904 0.004832 1.332167 19 8 0 -2.706660 0.009545 -1.266641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2919817 0.6037208 0.5361923 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 331.7989533180 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000309 -0.000995 -0.000678 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299087669952E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535355 0.034596307 0.013503367 2 6 -0.000746517 -0.030350743 0.002499732 3 6 -0.000820891 -0.032023925 -0.000563402 4 6 0.000536670 0.034537934 -0.014278062 5 6 -0.000149381 -0.014708835 -0.027074623 6 6 -0.000162886 -0.015088025 0.027156138 7 1 -0.000192893 -0.008422522 -0.007174901 8 1 -0.000190200 -0.008224587 0.006886471 9 1 0.000120787 0.009551928 0.004350441 10 1 0.000122071 0.009501518 -0.004393832 11 6 0.002374768 -0.050430449 0.068941084 12 1 -0.000030791 0.006156749 -0.002026463 13 1 0.000703351 0.004337148 -0.003067063 14 6 0.002559122 -0.052206039 -0.070829968 15 1 0.000079521 0.007062998 0.002152950 16 1 0.000359436 0.005371876 0.003042942 17 16 -0.006536502 0.109358900 0.003166218 18 8 -0.007087001 -0.004334987 -0.001117571 19 8 0.008525981 -0.004685244 -0.001173459 ------------------------------------------------------------------- Cartesian Forces: Max 0.109358900 RMS 0.024600484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067276097 RMS 0.010854445 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 9 10 8 ITU= 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96513. Iteration 1 RMS(Cart)= 0.05642539 RMS(Int)= 0.00339567 Iteration 2 RMS(Cart)= 0.00341056 RMS(Int)= 0.00006023 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00005997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005997 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57206 0.02185 0.09562 0.00000 0.09563 2.66768 R2 2.71870 -0.00535 -0.08900 0.00000 -0.08900 2.62970 R3 2.09353 -0.00799 -0.03323 0.00000 -0.03323 2.06029 R4 2.74561 -0.01054 -0.07219 0.00000 -0.07218 2.67342 R5 2.80274 -0.01999 -0.03758 0.00000 -0.03758 2.76516 R6 2.57016 0.02257 0.09737 0.00000 0.09737 2.66753 R7 2.80832 -0.02026 -0.04030 0.00000 -0.04030 2.76802 R8 2.71812 -0.00523 -0.08837 0.00000 -0.08838 2.62974 R9 2.09265 -0.00769 -0.03237 0.00000 -0.03237 2.06027 R10 2.55189 0.02152 0.09259 0.00000 0.09257 2.64447 R11 2.03864 0.00496 0.01794 0.00000 0.01794 2.05658 R12 2.03878 0.00489 0.01780 0.00000 0.01780 2.05659 R13 2.04148 -0.00091 0.00291 0.00000 0.00291 2.04440 R14 2.03369 0.00118 0.01092 0.00000 0.01092 2.04461 R15 4.32747 -0.06728 0.00000 0.00000 0.00000 4.32747 R16 2.04084 -0.00141 0.00118 0.00000 0.00118 2.04202 R17 2.03374 0.00049 0.00849 0.00000 0.00849 2.04223 R18 4.39156 -0.06699 0.00000 0.00000 0.00000 4.39156 R19 2.69577 -0.00484 -0.00624 0.00000 -0.00624 2.68952 R20 2.69937 -0.00564 -0.00958 0.00000 -0.00958 2.68979 A1 2.14209 -0.00280 -0.02162 0.00000 -0.02162 2.12047 A2 2.16667 -0.00661 -0.09016 0.00000 -0.09016 2.07651 A3 1.97443 0.00942 0.11178 0.00000 0.11178 2.08621 A4 2.06521 0.00200 0.00908 0.00000 0.00908 2.07429 A5 2.02365 0.00641 0.00411 0.00000 0.00409 2.02774 A6 2.19425 -0.00841 -0.01312 0.00000 -0.01310 2.18115 A7 2.06405 0.00231 0.01004 0.00000 0.01005 2.07411 A8 2.19011 -0.00759 -0.00769 0.00000 -0.00768 2.18243 A9 2.02895 0.00528 -0.00229 0.00000 -0.00231 2.02664 A10 2.14306 -0.00314 -0.02251 0.00000 -0.02251 2.12055 A11 2.16525 -0.00626 -0.08837 0.00000 -0.08837 2.07688 A12 1.97487 0.00940 0.11088 0.00000 0.11088 2.08575 A13 2.07645 0.00069 0.01209 0.00000 0.01208 2.08852 A14 1.98448 0.00909 0.11266 0.00000 0.11266 2.09714 A15 2.22226 -0.00977 -0.12474 0.00000 -0.12474 2.09752 A16 2.07547 0.00094 0.01297 0.00000 0.01295 2.08843 A17 1.98489 0.00897 0.11232 0.00000 0.11232 2.09721 A18 2.22282 -0.00991 -0.12528 0.00000 -0.12528 2.09754 A19 2.08325 -0.00271 -0.04637 0.00000 -0.04619 2.03706 A20 2.06348 -0.00249 -0.02933 0.00000 -0.02921 2.03427 A21 1.76618 0.00444 0.03586 0.00000 0.03584 1.80202 A22 2.01339 0.00097 -0.02606 0.00000 -0.02582 1.98757 A23 1.68382 0.00201 0.08526 0.00000 0.08522 1.76904 A24 1.72698 0.00172 0.04793 0.00000 0.04792 1.77491 A25 2.09654 -0.00279 -0.05344 0.00000 -0.05321 2.04333 A26 2.07757 -0.00267 -0.03722 0.00000 -0.03705 2.04052 A27 1.75038 0.00456 0.03679 0.00000 0.03678 1.78716 A28 2.01330 0.00135 -0.01962 0.00000 -0.01927 1.99403 A29 1.66320 0.00230 0.09890 0.00000 0.09884 1.76204 A30 1.70710 0.00211 0.06158 0.00000 0.06156 1.76865 A31 1.52166 0.00700 -0.05145 0.00000 -0.05145 1.47020 A32 1.90312 0.00013 0.01676 0.00000 0.01674 1.91985 A33 1.86502 0.00047 0.05128 0.00000 0.05124 1.91626 A34 1.88581 0.00102 0.03407 0.00000 0.03407 1.91988 A35 1.84566 0.00135 0.07057 0.00000 0.07054 1.91620 A36 2.28856 -0.00514 -0.10026 0.00000 -0.10024 2.18832 D1 0.00728 0.00003 -0.00503 0.00000 -0.00502 0.00225 D2 3.13626 -0.00019 0.00497 0.00000 0.00497 3.14123 D3 -3.13851 0.00007 -0.00255 0.00000 -0.00254 -3.14105 D4 -0.00952 -0.00015 0.00745 0.00000 0.00745 -0.00207 D5 -0.00736 -0.00002 0.00520 0.00000 0.00520 -0.00217 D6 3.13483 -0.00002 0.00447 0.00000 0.00447 3.13930 D7 3.13800 -0.00003 0.00314 0.00000 0.00314 3.14114 D8 -0.00299 -0.00002 0.00241 0.00000 0.00241 -0.00058 D9 0.00002 0.00000 -0.00017 0.00000 -0.00017 -0.00015 D10 3.12810 -0.00012 0.01045 0.00000 0.01045 3.13854 D11 -3.12761 0.00012 -0.01128 0.00000 -0.01127 -3.13888 D12 0.00047 -0.00001 -0.00065 0.00000 -0.00065 -0.00018 D13 1.41304 -0.00484 -0.13589 0.00000 -0.13600 1.27704 D14 -1.25142 0.00438 0.06809 0.00000 0.06818 -1.18325 D15 -3.08393 -0.00008 -0.01415 0.00000 -0.01414 -3.09807 D16 -1.74222 -0.00498 -0.12501 0.00000 -0.12513 -1.86736 D17 1.87650 0.00424 0.07897 0.00000 0.07905 1.95555 D18 0.04399 -0.00021 -0.00327 0.00000 -0.00327 0.04072 D19 -0.00727 -0.00003 0.00523 0.00000 0.00523 -0.00204 D20 3.13855 -0.00007 0.00263 0.00000 0.00262 3.14118 D21 -3.13660 0.00018 -0.00441 0.00000 -0.00440 -3.14100 D22 0.00923 0.00015 -0.00701 0.00000 -0.00701 0.00222 D23 1.77113 0.00448 0.11058 0.00000 0.11067 1.88180 D24 -1.90646 -0.00368 -0.06358 0.00000 -0.06364 -1.97009 D25 -0.04538 0.00021 0.00415 0.00000 0.00415 -0.04123 D26 -1.38373 0.00434 0.12103 0.00000 0.12112 -1.26261 D27 1.22186 -0.00382 -0.05313 0.00000 -0.05319 1.16867 D28 3.08294 0.00007 0.01460 0.00000 0.01460 3.09754 D29 0.00727 0.00002 -0.00511 0.00000 -0.00511 0.00217 D30 -3.13488 0.00002 -0.00446 0.00000 -0.00446 -3.13934 D31 -3.13813 0.00002 -0.00293 0.00000 -0.00293 -3.14106 D32 0.00290 0.00002 -0.00228 0.00000 -0.00228 0.00062 D33 0.00007 0.00000 -0.00012 0.00000 -0.00012 -0.00005 D34 3.14097 0.00000 0.00070 0.00000 0.00070 -3.14151 D35 -3.14088 0.00000 -0.00085 0.00000 -0.00085 3.14145 D36 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 D37 0.05034 0.00021 -0.00507 0.00000 -0.00507 0.04527 D38 -1.83689 -0.00331 -0.02397 0.00000 -0.02399 -1.86088 D39 1.89354 0.00375 0.05390 0.00000 0.05390 1.94744 D40 -2.07376 0.00131 0.00329 0.00000 0.00329 -2.07046 D41 2.32220 -0.00221 -0.01562 0.00000 -0.01562 2.30658 D42 -0.23056 0.00485 0.06225 0.00000 0.06226 -0.16829 D43 2.16714 -0.00052 -0.00687 0.00000 -0.00685 2.16029 D44 0.27990 -0.00404 -0.02577 0.00000 -0.02576 0.25414 D45 -2.27285 0.00302 0.05210 0.00000 0.05212 -2.22073 D46 -0.05000 -0.00022 0.00476 0.00000 0.00477 -0.04523 D47 1.85446 0.00227 0.00640 0.00000 0.00642 1.86089 D48 -1.91273 -0.00271 -0.03473 0.00000 -0.03473 -1.94746 D49 2.07829 -0.00148 -0.00914 0.00000 -0.00913 2.06916 D50 -2.30043 0.00101 -0.00750 0.00000 -0.00748 -2.30791 D51 0.21557 -0.00397 -0.04863 0.00000 -0.04863 0.16694 D52 -2.17094 0.00072 0.01192 0.00000 0.01188 -2.15906 D53 -0.26648 0.00321 0.01356 0.00000 0.01354 -0.25294 D54 2.24952 -0.00177 -0.02757 0.00000 -0.02761 2.22190 Item Value Threshold Converged? Maximum Force 0.022972 0.000450 NO RMS Force 0.005602 0.000300 NO Maximum Displacement 0.234646 0.001800 NO RMS Displacement 0.056787 0.001200 NO Predicted change in Energy=-2.359439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003221 1.946732 1.406795 2 6 0 -0.014119 0.709693 0.726893 3 6 0 -0.014071 0.708301 -0.687822 4 6 0 0.003127 1.944059 -1.369891 5 6 0 0.017474 3.153873 -0.682366 6 6 0 0.017553 3.155245 0.717025 7 1 0 0.003737 1.950217 2.497050 8 1 0 0.003605 1.946008 -2.460138 9 1 0 0.028490 4.094059 -1.230375 10 1 0 0.028641 4.096492 1.263216 11 6 0 -0.027226 -0.491678 -1.527727 12 1 0 -0.949668 -0.710433 -2.048921 13 1 0 0.862445 -0.682005 -2.113302 14 6 0 -0.027547 -0.488465 1.566753 15 1 0 -0.950388 -0.719522 2.079252 16 1 0 0.863421 -0.691406 2.143737 17 16 0 0.045812 -2.199596 -0.003987 18 8 0 1.335637 -2.801201 -0.008592 19 8 0 -1.191656 -2.902911 -0.008613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411678 0.000000 3 C 2.433399 1.414716 0.000000 4 C 2.776687 2.433199 1.411598 0.000000 5 C 2.412879 2.821529 2.445781 1.391598 0.000000 6 C 1.391579 2.445777 2.821724 2.412964 1.399391 7 H 1.090260 2.161638 3.418491 3.866946 3.399656 8 H 3.866933 3.418472 2.161789 1.090249 2.149326 9 H 3.400930 3.909814 3.429217 2.154671 1.088295 10 H 2.154699 3.429268 3.910014 3.401010 2.161930 11 C 3.815520 2.554755 1.464775 2.441035 3.742549 12 H 4.462119 3.255327 2.177324 2.900902 4.211377 13 H 4.476562 3.282056 2.175597 2.861346 4.180372 14 C 2.440639 1.463259 2.552555 3.813396 4.281026 15 H 2.910409 2.179021 3.251472 4.460991 4.854532 16 H 2.871027 2.177292 3.278247 4.475641 4.846509 17 S 4.379972 3.000289 2.987822 4.363185 5.396353 18 O 5.130450 3.832643 3.820952 5.113337 6.136321 19 O 5.191353 3.870202 3.858612 5.174331 6.212935 6 7 8 9 10 6 C 0.000000 7 H 2.149598 0.000000 8 H 3.399531 4.957189 0.000000 9 H 2.161911 4.300043 2.475289 0.000000 10 H 1.088299 2.475775 4.299833 2.493592 0.000000 11 C 4.282635 4.707722 2.610106 4.595705 5.370641 12 H 4.850715 5.352934 2.852106 4.970911 5.918941 13 H 4.842425 5.377854 2.786459 4.928065 5.910172 14 C 3.741750 2.610288 4.705685 5.369040 4.595337 15 H 4.219762 2.865732 5.349880 5.923040 4.981808 16 H 4.189000 2.800368 5.375026 5.914594 4.939245 17 S 5.403237 4.845401 4.818764 6.412052 6.422368 18 O 6.143542 5.534273 5.506395 7.123623 7.134697 19 O 6.220127 5.591079 5.563330 7.206875 7.217916 11 12 13 14 15 11 C 0.000000 12 H 1.081848 0.000000 13 H 1.081960 1.813480 0.000000 14 C 3.094482 3.738004 3.791087 0.000000 15 H 3.730206 4.128183 4.567853 1.080592 0.000000 16 H 3.783226 4.567936 4.257050 1.080703 1.815172 17 S 2.290000 2.718518 2.723817 2.323914 2.742794 18 O 3.082055 3.709026 3.024022 3.112672 3.730736 19 O 3.078579 3.004726 3.685305 3.109096 3.030606 16 17 18 19 16 H 0.000000 17 S 2.748789 0.000000 18 O 3.050696 1.423235 0.000000 19 O 3.707655 1.423377 2.529339 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042746 1.385268 -0.000594 2 6 0 0.801820 0.712745 -0.026100 3 6 0 0.792011 -0.701937 -0.026525 4 6 0 2.023553 -1.391353 -0.001617 5 6 0 3.237319 -0.711045 0.020722 6 6 0 3.247016 0.688312 0.021270 7 1 0 2.052715 2.475482 0.000303 8 1 0 2.019012 -2.481593 -0.001486 9 1 0 4.174137 -1.264645 0.037594 10 1 0 4.191406 1.228888 0.038580 11 6 0 -0.412835 -1.534681 -0.047661 12 1 0 -0.628759 -2.054295 -0.971659 13 1 0 -0.612353 -2.119370 0.840578 14 6 0 -0.391208 1.559725 -0.046944 15 1 0 -0.613281 2.073858 -0.971081 16 1 0 -0.596430 2.137649 0.842892 17 16 0 -2.112090 -0.000824 0.014912 18 8 0 -2.721983 -0.002222 1.300846 19 8 0 -2.807459 -0.000903 -1.227048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3475340 0.5897424 0.5247475 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 331.1519125205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000017 -0.000024 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000529 0.000657 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177316489613E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207650 -0.000365137 0.000077666 2 6 -0.000141050 -0.000359440 0.000816072 3 6 -0.000138152 -0.000416196 -0.000772620 4 6 0.000206280 -0.000362786 -0.000102102 5 6 0.000005396 0.000229708 0.000157221 6 6 0.000004636 0.000218176 -0.000157427 7 1 -0.000001810 -0.000023379 -0.000107428 8 1 -0.000002562 -0.000020784 0.000104919 9 1 -0.000010060 0.000137705 -0.000011448 10 1 -0.000009544 0.000139385 0.000012213 11 6 0.002415608 -0.056050597 0.050626758 12 1 0.000035182 -0.000125036 0.000056469 13 1 -0.000193313 0.000087774 -0.000329170 14 6 0.002404283 -0.055641679 -0.051708311 15 1 0.000048232 -0.000108312 -0.000035478 16 1 -0.000205705 0.000112301 0.000356951 17 16 -0.004562762 0.112822541 0.001051395 18 8 -0.000551124 -0.000161985 -0.000018044 19 8 0.000488815 -0.000112258 -0.000017635 ------------------------------------------------------------------- Cartesian Forces: Max 0.112822541 RMS 0.020621947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071672758 RMS 0.009931609 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 9 10 8 11 ITU= 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00233 0.00139 0.01160 0.01247 0.01662 Eigenvalues --- 0.02082 0.02100 0.02104 0.02116 0.02135 Eigenvalues --- 0.02140 0.03259 0.04395 0.05571 0.06038 Eigenvalues --- 0.06205 0.06238 0.06510 0.07540 0.07742 Eigenvalues --- 0.10348 0.10934 0.11605 0.13080 0.16000 Eigenvalues --- 0.16000 0.16038 0.22000 0.22020 0.24276 Eigenvalues --- 0.24712 0.27797 0.32250 0.32453 0.32604 Eigenvalues --- 0.32608 0.32622 0.34697 0.34879 0.34994 Eigenvalues --- 0.35167 0.40930 0.41652 0.42794 0.46097 Eigenvalues --- 0.46554 0.50758 0.92142 0.975371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55623173D-03 EMin=-2.32931387D-03 I= 1 Eig= -2.33D-03 Dot1= 4.44D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.44D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.27D-05. Quartic linear search produced a step of -0.02412. Iteration 1 RMS(Cart)= 0.08242709 RMS(Int)= 0.00320056 Iteration 2 RMS(Cart)= 0.00433279 RMS(Int)= 0.00057132 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00057129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057129 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66768 -0.00051 0.00008 -0.02604 -0.02610 2.64158 R2 2.62970 0.00080 -0.00008 0.00416 0.00424 2.63394 R3 2.06029 -0.00011 -0.00003 -0.00688 -0.00690 2.05339 R4 2.67342 -0.00667 -0.00006 0.01514 0.01469 2.68812 R5 2.76516 -0.00402 -0.00003 -0.01493 -0.01500 2.75016 R6 2.66753 -0.00049 0.00008 -0.02361 -0.02368 2.64385 R7 2.76802 -0.00407 -0.00004 -0.01611 -0.01620 2.75183 R8 2.62974 0.00080 -0.00008 0.00445 0.00453 2.63426 R9 2.06027 -0.00010 -0.00003 -0.00679 -0.00681 2.05346 R10 2.64447 0.00083 0.00008 -0.00059 -0.00019 2.64427 R11 2.05658 0.00012 0.00002 0.00707 0.00708 2.06366 R12 2.05659 0.00013 0.00002 0.00730 0.00732 2.06390 R13 2.04440 -0.00003 0.00000 -0.00194 -0.00194 2.04246 R14 2.04461 0.00000 0.00001 -0.00277 -0.00276 2.04184 R15 4.32747 -0.07145 0.00000 0.00000 0.00000 4.32747 R16 2.04202 -0.00003 0.00000 -0.00139 -0.00139 2.04063 R17 2.04223 0.00000 0.00001 -0.00209 -0.00209 2.04015 R18 4.39156 -0.07167 0.00000 0.00000 0.00000 4.39156 R19 2.68952 -0.00043 -0.00001 -0.01538 -0.01538 2.67414 R20 2.68979 -0.00037 -0.00001 -0.01498 -0.01498 2.67481 A1 2.12047 -0.00142 -0.00002 0.01803 0.01765 2.13812 A2 2.07651 0.00069 -0.00008 -0.01204 -0.01194 2.06457 A3 2.08621 0.00074 0.00010 -0.00600 -0.00572 2.08048 A4 2.07429 0.00165 0.00001 -0.00744 -0.00720 2.06709 A5 2.02774 0.00608 0.00000 -0.01992 -0.01843 2.00931 A6 2.18115 -0.00773 -0.00001 0.02733 0.02556 2.20671 A7 2.07411 0.00166 0.00001 -0.00741 -0.00717 2.06694 A8 2.18243 -0.00773 -0.00001 0.02939 0.02761 2.21004 A9 2.02664 0.00606 0.00000 -0.02201 -0.02051 2.00614 A10 2.12055 -0.00143 -0.00002 0.01744 0.01705 2.13760 A11 2.07688 0.00070 -0.00008 -0.01114 -0.01104 2.06584 A12 2.08575 0.00074 0.00010 -0.00630 -0.00602 2.07973 A13 2.08852 -0.00023 0.00001 -0.01064 -0.01052 2.07801 A14 2.09714 0.00018 0.00010 0.00462 0.00466 2.10180 A15 2.09752 0.00005 -0.00011 0.00602 0.00586 2.10337 A16 2.08843 -0.00022 0.00001 -0.01001 -0.00987 2.07855 A17 2.09721 0.00017 0.00010 0.00418 0.00422 2.10144 A18 2.09754 0.00005 -0.00011 0.00582 0.00565 2.10320 A19 2.03706 0.00018 -0.00004 0.02640 0.02629 2.06335 A20 2.03427 -0.00013 -0.00003 0.02486 0.02561 2.05988 A21 1.80202 0.00002 0.00003 -0.05261 -0.05423 1.74779 A22 1.98757 -0.00010 -0.00003 -0.03597 -0.03651 1.95106 A23 1.76904 -0.00021 0.00008 0.00580 0.00712 1.77616 A24 1.77491 0.00026 0.00004 0.02491 0.02595 1.80086 A25 2.04333 0.00017 -0.00005 0.02289 0.02310 2.06642 A26 2.04052 -0.00015 -0.00004 0.02123 0.02211 2.06263 A27 1.78716 0.00007 0.00003 -0.05135 -0.05299 1.73417 A28 1.99403 -0.00011 -0.00003 -0.04036 -0.04092 1.95311 A29 1.76204 -0.00021 0.00009 0.01345 0.01468 1.77672 A30 1.76865 0.00027 0.00005 0.03290 0.03382 1.80247 A31 1.47020 0.01536 -0.00004 0.03893 0.03601 1.50621 A32 1.91985 -0.00315 0.00002 0.02133 0.02078 1.94063 A33 1.91626 -0.00352 0.00005 0.00766 0.00786 1.92412 A34 1.91988 -0.00313 0.00003 0.02537 0.02491 1.94479 A35 1.91620 -0.00350 0.00006 0.01190 0.01233 1.92853 A36 2.18832 0.00232 -0.00009 -0.06545 -0.06552 2.12280 D1 0.00225 0.00005 0.00000 0.00744 0.00737 0.00962 D2 3.14123 -0.00008 0.00000 -0.00208 -0.00192 3.13930 D3 -3.14105 0.00004 0.00000 0.00262 0.00256 -3.13848 D4 -0.00207 -0.00009 0.00001 -0.00690 -0.00673 -0.00880 D5 -0.00217 -0.00005 0.00000 -0.00707 -0.00699 -0.00916 D6 3.13930 -0.00003 0.00000 -0.00652 -0.00649 3.13281 D7 3.14114 -0.00004 0.00000 -0.00222 -0.00214 3.13901 D8 -0.00058 -0.00002 0.00000 -0.00166 -0.00163 -0.00221 D9 -0.00015 0.00000 0.00000 -0.00059 -0.00058 -0.00073 D10 3.13854 -0.00012 0.00001 -0.01112 -0.01112 3.12743 D11 -3.13888 0.00012 -0.00001 0.00993 0.00996 -3.12892 D12 -0.00018 0.00000 0.00000 -0.00060 -0.00058 -0.00076 D13 1.27704 0.00005 -0.00012 0.10994 0.11039 1.38743 D14 -1.18325 0.00022 0.00006 0.12012 0.11982 -1.06342 D15 -3.09807 -0.00009 -0.00001 0.10369 0.10381 -2.99426 D16 -1.86736 -0.00007 -0.00011 0.09969 0.10017 -1.76719 D17 1.95555 0.00010 0.00007 0.10988 0.10960 2.06515 D18 0.04072 -0.00021 0.00000 0.09345 0.09359 0.13431 D19 -0.00204 -0.00005 0.00000 -0.00667 -0.00660 -0.00864 D20 3.14118 -0.00004 0.00000 -0.00191 -0.00185 3.13933 D21 -3.14100 0.00008 0.00000 0.00285 0.00265 -3.13835 D22 0.00222 0.00009 -0.00001 0.00760 0.00740 0.00963 D23 1.88180 0.00005 0.00009 -0.10862 -0.10922 1.77259 D24 -1.97009 -0.00007 -0.00005 -0.10243 -0.10208 -2.07218 D25 -0.04123 0.00021 0.00000 -0.09433 -0.09444 -0.13567 D26 -1.26261 -0.00007 0.00010 -0.11887 -0.11942 -1.38203 D27 1.16867 -0.00019 -0.00004 -0.11268 -0.11229 1.05639 D28 3.09754 0.00009 0.00001 -0.10458 -0.10464 2.99289 D29 0.00217 0.00005 0.00000 0.00715 0.00706 0.00922 D30 -3.13934 0.00003 0.00000 0.00651 0.00648 -3.13286 D31 -3.14106 0.00003 0.00000 0.00236 0.00226 -3.13880 D32 0.00062 0.00001 0.00000 0.00173 0.00169 0.00231 D33 -0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00030 D34 -3.14151 -0.00002 0.00000 -0.00081 -0.00075 3.14092 D35 3.14145 0.00002 0.00000 0.00038 0.00032 -3.14141 D36 -0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00019 D37 0.04527 0.00033 0.00000 0.10357 0.10343 0.14871 D38 -1.86088 -0.00165 -0.00002 0.06251 0.06239 -1.79849 D39 1.94744 0.00185 0.00005 0.12981 0.12978 2.07722 D40 -2.07046 0.00020 0.00000 0.09223 0.09219 -1.97827 D41 2.30658 -0.00178 -0.00001 0.05118 0.05114 2.35772 D42 -0.16829 0.00173 0.00005 0.11847 0.11854 -0.04976 D43 2.16029 0.00030 -0.00001 0.12059 0.12026 2.28055 D44 0.25414 -0.00168 -0.00002 0.07953 0.07922 0.33336 D45 -2.22073 0.00182 0.00004 0.14683 0.14661 -2.07412 D46 -0.04523 -0.00033 0.00000 -0.10362 -0.10362 -0.14885 D47 1.86089 0.00164 0.00000 -0.06677 -0.06667 1.79422 D48 -1.94746 -0.00184 -0.00003 -0.12543 -0.12549 -2.07295 D49 2.06916 -0.00020 -0.00001 -0.09219 -0.09233 1.97683 D50 -2.30791 0.00177 -0.00001 -0.05534 -0.05538 -2.36329 D51 0.16694 -0.00171 -0.00004 -0.11400 -0.11421 0.05273 D52 -2.15906 -0.00030 0.00001 -0.12030 -0.11995 -2.27900 D53 -0.25294 0.00167 0.00001 -0.08345 -0.08300 -0.33594 D54 2.22190 -0.00181 -0.00002 -0.14211 -0.14182 2.08008 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.355872 0.001800 NO RMS Displacement 0.083696 0.001200 NO Predicted change in Energy=-8.731105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013258 1.924099 1.395328 2 6 0 -0.054879 0.695872 0.731365 3 6 0 -0.054989 0.693960 -0.691124 4 6 0 0.012208 1.921603 -1.358783 5 6 0 0.068685 3.139283 -0.682558 6 6 0 0.069394 3.140280 0.716731 7 1 0 0.016160 1.922663 2.481930 8 1 0 0.014220 1.918838 -2.445421 9 1 0 0.112202 4.078664 -1.237742 10 1 0 0.113660 4.080651 1.270428 11 6 0 -0.103252 -0.474881 -1.558310 12 1 0 -1.047733 -0.733070 -2.015989 13 1 0 0.726891 -0.644058 -2.228918 14 6 0 -0.103985 -0.472778 1.597281 15 1 0 -1.047515 -0.735858 2.051847 16 1 0 0.727064 -0.648951 2.263506 17 16 0 0.133207 -2.140039 -0.004142 18 8 0 1.447228 -2.665171 -0.013020 19 8 0 -1.003337 -2.983647 -0.013422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397866 0.000000 3 C 2.423051 1.422490 0.000000 4 C 2.754112 2.423971 1.399068 0.000000 5 C 2.407770 2.825721 2.448463 1.393993 0.000000 6 C 1.393823 2.447609 2.825245 2.407531 1.399290 7 H 1.086607 2.138817 3.403387 3.840715 3.390709 8 H 3.840752 3.404759 2.140718 1.086643 2.144793 9 H 3.403674 3.917726 3.432633 2.162768 1.092044 10 H 2.162498 3.431577 3.917372 3.403606 2.168490 11 C 3.806921 2.572083 1.456204 2.407545 3.722725 12 H 4.452340 3.252013 2.185686 2.933032 4.244943 13 H 4.498873 3.342133 2.183218 2.801878 4.139823 14 C 2.408225 1.455324 2.569139 3.805900 4.274865 15 H 2.937962 2.186058 3.248596 4.451686 4.872329 16 H 2.807817 2.183447 3.338391 4.498860 4.843911 17 S 4.300013 2.935769 2.922142 4.283296 5.323124 18 O 5.010100 3.755934 3.741690 4.990877 6.003361 19 O 5.206151 3.872098 3.857906 5.186791 6.251980 6 7 8 9 10 6 C 0.000000 7 H 2.145076 0.000000 8 H 3.390305 4.927352 0.000000 9 H 2.168493 4.300410 2.476477 0.000000 10 H 1.092171 2.476723 4.300099 2.508171 0.000000 11 C 4.274928 4.699575 2.555515 4.569897 5.366719 12 H 4.870172 5.330671 2.888732 5.010380 5.943171 13 H 4.840492 5.411587 2.668934 4.864604 5.911374 14 C 3.722851 2.556399 4.698643 5.366537 4.570330 15 H 4.249054 2.895532 5.329176 5.945247 5.015745 16 H 4.145276 2.676993 5.410700 5.914993 4.871509 17 S 5.329681 4.764430 4.737983 6.339911 6.349952 18 O 6.011175 5.414882 5.383607 6.982947 6.995123 19 O 6.259901 5.598038 5.566364 7.253939 7.266379 11 12 13 14 15 11 C 0.000000 12 H 1.080822 0.000000 13 H 1.080497 1.789568 0.000000 14 C 3.155592 3.743546 3.919119 0.000000 15 H 3.740718 4.067837 4.634857 1.079856 0.000000 16 H 3.914844 4.633687 4.492427 1.079599 1.789268 17 S 2.290000 2.724281 2.745915 2.323914 2.755525 18 O 3.096656 3.737610 3.084475 3.131440 3.769571 19 O 3.080705 3.012863 3.657293 3.115712 3.052842 16 17 18 19 16 H 0.000000 17 S 2.778171 0.000000 18 O 3.125116 1.415095 0.000000 19 O 3.691814 1.415448 2.471173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010830 1.373202 -0.001279 2 6 0 0.779499 0.717584 -0.090813 3 6 0 0.768034 -0.704859 -0.092378 4 6 0 1.989854 -1.380828 -0.005124 5 6 0 3.210921 -0.712866 0.072587 6 6 0 3.221304 0.686384 0.074711 7 1 0 2.016644 2.459786 0.002684 8 1 0 1.979758 -2.467423 -0.004244 9 1 0 4.145683 -1.274400 0.131409 10 1 0 4.164491 1.233697 0.135406 11 6 0 -0.405623 -1.564113 -0.161241 12 1 0 -0.650885 -2.019207 -1.110405 13 1 0 -0.593301 -2.234302 0.665256 14 6 0 -0.382313 1.591392 -0.158785 15 1 0 -0.626354 2.048554 -1.106169 16 1 0 -0.568023 2.258051 0.669835 17 16 0 -2.064062 0.001020 0.048614 18 8 0 -2.611368 -0.005486 1.353568 19 8 0 -2.888390 -0.001573 -1.102025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3373564 0.6030390 0.5331229 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 332.0503495841 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000291 -0.004499 0.000180 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.192309965669E-01 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045875 0.010057327 0.005434922 2 6 -0.000549439 -0.003338892 -0.006764621 3 6 -0.000505730 -0.001749967 0.005706401 4 6 0.000985534 0.009422816 -0.004769000 5 6 0.000171510 0.002182643 0.003499234 6 6 0.000181828 0.002497192 -0.003505143 7 1 0.000073456 0.001413183 0.003182614 8 1 0.000069292 0.001282318 -0.003075665 9 1 -0.000135764 -0.001956162 0.001100700 10 1 -0.000141355 -0.001976288 -0.001123310 11 6 0.006919688 -0.062886508 0.053834413 12 1 -0.001686255 -0.000000295 0.001720429 13 1 0.001638138 0.001023480 0.000278271 14 6 0.006832312 -0.061534732 -0.054002518 15 1 -0.001667707 -0.000390367 -0.002078265 16 1 0.001714828 0.000682001 -0.000560689 17 16 -0.014811980 0.105848611 0.000619487 18 8 0.011628073 0.001363025 0.000249818 19 8 -0.011762304 -0.001939386 0.000252922 ------------------------------------------------------------------- Cartesian Forces: Max 0.105848611 RMS 0.021267004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072055596 RMS 0.010435310 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 9 10 8 12 11 ITU= 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88247. Iteration 1 RMS(Cart)= 0.07481447 RMS(Int)= 0.00250486 Iteration 2 RMS(Cart)= 0.00334840 RMS(Int)= 0.00005939 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00005932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005932 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64158 0.01307 0.02303 0.00000 0.02305 2.66463 R2 2.63394 0.00193 -0.00374 0.00000 -0.00376 2.63019 R3 2.05339 0.00318 0.00609 0.00000 0.00609 2.05948 R4 2.68812 -0.00923 -0.01296 0.00000 -0.01292 2.67519 R5 2.75016 0.00233 0.01323 0.00000 0.01324 2.76340 R6 2.64385 0.01196 0.02090 0.00000 0.02091 2.66477 R7 2.75183 0.00247 0.01429 0.00000 0.01430 2.76612 R8 2.63426 0.00184 -0.00399 0.00000 -0.00401 2.63026 R9 2.05346 0.00307 0.00601 0.00000 0.00601 2.05947 R10 2.64427 -0.00142 0.00017 0.00000 0.00014 2.64441 R11 2.06366 -0.00225 -0.00625 0.00000 -0.00625 2.05741 R12 2.06390 -0.00228 -0.00646 0.00000 -0.00646 2.05745 R13 2.04246 0.00075 0.00171 0.00000 0.00171 2.04417 R14 2.04184 0.00093 0.00244 0.00000 0.00244 2.04428 R15 4.32747 -0.07146 0.00000 0.00000 0.00000 4.32747 R16 2.04063 0.00068 0.00123 0.00000 0.00123 2.04186 R17 2.04015 0.00086 0.00184 0.00000 0.00184 2.04199 R18 4.39156 -0.07206 0.00000 0.00000 0.00000 4.39156 R19 2.67414 0.01029 0.01358 0.00000 0.01358 2.68772 R20 2.67481 0.01060 0.01322 0.00000 0.01322 2.68803 A1 2.13812 -0.00362 -0.01557 0.00000 -0.01554 2.12258 A2 2.06457 0.00327 0.01054 0.00000 0.01052 2.07509 A3 2.08048 0.00035 0.00505 0.00000 0.00503 2.08551 A4 2.06709 0.00146 0.00636 0.00000 0.00633 2.07342 A5 2.00931 0.01073 0.01626 0.00000 0.01611 2.02542 A6 2.20671 -0.01219 -0.02256 0.00000 -0.02238 2.18434 A7 2.06694 0.00152 0.00633 0.00000 0.00630 2.07324 A8 2.21004 -0.01255 -0.02437 0.00000 -0.02419 2.18586 A9 2.00614 0.01102 0.01810 0.00000 0.01794 2.02408 A10 2.13760 -0.00335 -0.01504 0.00000 -0.01501 2.12259 A11 2.06584 0.00300 0.00974 0.00000 0.00972 2.07557 A12 2.07973 0.00035 0.00531 0.00000 0.00530 2.08502 A13 2.07801 0.00210 0.00928 0.00000 0.00927 2.08728 A14 2.10180 -0.00110 -0.00411 0.00000 -0.00410 2.09770 A15 2.10337 -0.00100 -0.00517 0.00000 -0.00516 2.09821 A16 2.07855 0.00190 0.00871 0.00000 0.00870 2.08725 A17 2.10144 -0.00099 -0.00373 0.00000 -0.00372 2.09772 A18 2.10320 -0.00091 -0.00499 0.00000 -0.00498 2.09821 A19 2.06335 -0.00090 -0.02320 0.00000 -0.02319 2.04015 A20 2.05988 -0.00253 -0.02260 0.00000 -0.02268 2.03720 A21 1.74779 0.00654 0.04786 0.00000 0.04803 1.79582 A22 1.95106 0.00199 0.03222 0.00000 0.03228 1.98333 A23 1.77616 -0.00319 -0.00628 0.00000 -0.00641 1.76974 A24 1.80086 -0.00151 -0.02290 0.00000 -0.02300 1.77786 A25 2.06642 -0.00075 -0.02038 0.00000 -0.02041 2.04601 A26 2.06263 -0.00237 -0.01951 0.00000 -0.01961 2.04302 A27 1.73417 0.00651 0.04676 0.00000 0.04693 1.78111 A28 1.95311 0.00209 0.03611 0.00000 0.03616 1.98928 A29 1.77672 -0.00351 -0.01296 0.00000 -0.01308 1.76364 A30 1.80247 -0.00177 -0.02984 0.00000 -0.02993 1.77254 A31 1.50621 0.01166 -0.03178 0.00000 -0.03148 1.47473 A32 1.94063 -0.00361 -0.01834 0.00000 -0.01828 1.92235 A33 1.92412 -0.00481 -0.00694 0.00000 -0.00695 1.91717 A34 1.94479 -0.00380 -0.02198 0.00000 -0.02193 1.92285 A35 1.92853 -0.00505 -0.01088 0.00000 -0.01092 1.91762 A36 2.12280 0.00656 0.05782 0.00000 0.05782 2.18062 D1 0.00962 0.00013 -0.00650 0.00000 -0.00650 0.00313 D2 3.13930 -0.00035 0.00170 0.00000 0.00168 3.14098 D3 -3.13848 0.00012 -0.00226 0.00000 -0.00226 -3.14074 D4 -0.00880 -0.00035 0.00594 0.00000 0.00592 -0.00288 D5 -0.00916 -0.00014 0.00617 0.00000 0.00616 -0.00300 D6 3.13281 -0.00007 0.00572 0.00000 0.00572 3.13853 D7 3.13901 -0.00014 0.00189 0.00000 0.00188 3.14088 D8 -0.00221 -0.00007 0.00144 0.00000 0.00144 -0.00077 D9 -0.00073 0.00001 0.00051 0.00000 0.00051 -0.00022 D10 3.12743 -0.00034 0.00981 0.00000 0.00981 3.13724 D11 -3.12892 0.00035 -0.00879 0.00000 -0.00879 -3.13771 D12 -0.00076 0.00001 0.00051 0.00000 0.00051 -0.00025 D13 1.38743 -0.00003 -0.09741 0.00000 -0.09747 1.28995 D14 -1.06342 0.00072 -0.10574 0.00000 -0.10570 -1.16912 D15 -2.99426 -0.00040 -0.09161 0.00000 -0.09162 -3.08589 D16 -1.76719 -0.00042 -0.08839 0.00000 -0.08846 -1.85565 D17 2.06515 0.00033 -0.09672 0.00000 -0.09668 1.96846 D18 0.13431 -0.00079 -0.08259 0.00000 -0.08261 0.05170 D19 -0.00864 -0.00014 0.00582 0.00000 0.00582 -0.00283 D20 3.13933 -0.00013 0.00163 0.00000 0.00162 3.14095 D21 -3.13835 0.00034 -0.00234 0.00000 -0.00232 -3.14066 D22 0.00963 0.00035 -0.00653 0.00000 -0.00651 0.00311 D23 1.77259 0.00074 0.09638 0.00000 0.09645 1.86904 D24 -2.07218 -0.00059 0.09008 0.00000 0.09004 -1.98213 D25 -0.13567 0.00077 0.08334 0.00000 0.08336 -0.05231 D26 -1.38203 0.00035 0.10538 0.00000 0.10545 -1.27658 D27 1.05639 -0.00098 0.09909 0.00000 0.09904 1.15543 D28 2.99289 0.00038 0.09234 0.00000 0.09236 3.08525 D29 0.00922 0.00014 -0.00623 0.00000 -0.00622 0.00300 D30 -3.13286 0.00008 -0.00572 0.00000 -0.00572 -3.13857 D31 -3.13880 0.00013 -0.00200 0.00000 -0.00199 -3.14079 D32 0.00231 0.00007 -0.00149 0.00000 -0.00149 0.00082 D33 -0.00030 0.00001 0.00022 0.00000 0.00022 -0.00008 D34 3.14092 -0.00006 0.00067 0.00000 0.00066 3.14158 D35 -3.14141 0.00007 -0.00029 0.00000 -0.00028 3.14150 D36 -0.00019 0.00000 0.00016 0.00000 0.00016 -0.00003 D37 0.14871 0.00135 -0.09128 0.00000 -0.09127 0.05744 D38 -1.79849 0.00118 -0.05505 0.00000 -0.05504 -1.85353 D39 2.07722 -0.00006 -0.11453 0.00000 -0.11452 1.96270 D40 -1.97827 0.00108 -0.08135 0.00000 -0.08135 -2.05962 D41 2.35772 0.00091 -0.04513 0.00000 -0.04513 2.31259 D42 -0.04976 -0.00034 -0.10460 0.00000 -0.10460 -0.15436 D43 2.28055 0.00059 -0.10613 0.00000 -0.10610 2.17445 D44 0.33336 0.00043 -0.06991 0.00000 -0.06987 0.26348 D45 -2.07412 -0.00082 -0.12938 0.00000 -0.12935 -2.20347 D46 -0.14885 -0.00132 0.09144 0.00000 0.09144 -0.05740 D47 1.79422 -0.00091 0.05883 0.00000 0.05882 1.85304 D48 -2.07295 -0.00019 0.11074 0.00000 0.11075 -1.96220 D49 1.97683 -0.00099 0.08148 0.00000 0.08150 2.05832 D50 -2.36329 -0.00059 0.04887 0.00000 0.04888 -2.31441 D51 0.05273 0.00013 0.10079 0.00000 0.10080 0.15353 D52 -2.27900 -0.00063 0.10585 0.00000 0.10582 -2.17319 D53 -0.33594 -0.00022 0.07324 0.00000 0.07319 -0.26274 D54 2.08008 0.00049 0.12515 0.00000 0.12512 2.20520 Item Value Threshold Converged? Maximum Force 0.013489 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.316061 0.001800 NO RMS Displacement 0.074004 0.001200 NO Predicted change in Energy=-4.115781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004441 1.944216 1.405428 2 6 0 -0.018760 0.708070 0.727430 3 6 0 -0.018720 0.706619 -0.688220 4 6 0 0.004250 1.941562 -1.368562 5 6 0 0.023354 3.152384 -0.682377 6 6 0 0.023501 3.153713 0.716985 7 1 0 0.005258 1.947136 2.495255 8 1 0 0.004940 1.942969 -2.458386 9 1 0 0.038077 4.092536 -1.231234 10 1 0 0.038368 4.094919 1.264063 11 6 0 -0.035955 -0.489637 -1.531605 12 1 0 -0.961410 -0.712866 -2.045255 13 1 0 0.847098 -0.677402 -2.127614 14 6 0 -0.036345 -0.486557 1.570616 15 1 0 -0.961978 -0.721215 2.076217 16 1 0 0.848012 -0.686266 2.158551 17 16 0 0.056119 -2.193185 -0.004010 18 8 0 1.348829 -2.786272 -0.009117 19 8 0 -1.170589 -2.913262 -0.009177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410063 0.000000 3 C 2.432190 1.415651 0.000000 4 C 2.773992 2.432122 1.410134 0.000000 5 C 2.412252 2.822056 2.446134 1.391871 0.000000 6 C 1.391834 2.446031 2.822172 2.412299 1.399362 7 H 1.089831 2.158950 3.416719 3.863821 3.398573 8 H 3.863815 3.416864 2.159308 1.089825 2.148775 9 H 3.401235 3.910780 3.429653 2.155618 1.088736 10 H 2.155612 3.429576 3.910914 3.401298 2.162690 11 C 3.814635 2.556958 1.463770 2.436992 3.740191 12 H 4.460960 3.255062 2.178335 2.904548 4.215134 13 H 4.479435 3.289456 2.176467 2.854037 4.175467 14 C 2.436720 1.462329 2.554666 3.812634 4.280355 15 H 2.913493 2.179849 3.251239 4.459874 4.856489 16 H 2.863257 2.177975 3.285644 4.478609 4.846253 17 S 4.371186 2.992973 2.980370 4.354403 5.388540 18 O 5.117209 3.824032 3.812041 5.099843 6.121911 19 O 5.193928 3.870832 3.858942 5.176629 6.218582 6 7 8 9 10 6 C 0.000000 7 H 2.149048 0.000000 8 H 3.398415 4.953643 0.000000 9 H 2.162673 4.300062 2.475407 0.000000 10 H 1.088754 2.475864 4.299841 2.495298 0.000000 11 C 4.281786 4.706927 2.603492 4.592604 5.370237 12 H 4.852880 5.350353 2.856216 4.975287 5.921650 13 H 4.842262 5.382176 2.772181 4.920398 5.910378 14 C 3.739497 2.603757 4.705014 5.368798 4.592329 15 H 4.223002 2.869012 5.347470 5.925499 4.985522 16 H 4.183703 2.785392 5.379568 5.914692 4.931061 17 S 5.395388 4.836441 4.809818 6.404427 6.414716 18 O 6.129204 5.521070 5.492784 7.108419 7.119627 19 O 6.225861 5.592696 5.564483 7.213563 7.224771 11 12 13 14 15 11 C 0.000000 12 H 1.081728 0.000000 13 H 1.081788 1.810730 0.000000 14 C 3.102223 3.739182 3.807072 0.000000 15 H 3.731960 4.121480 4.576775 1.080505 0.000000 16 H 3.799646 4.576756 4.286174 1.080574 1.812198 17 S 2.290000 2.719079 2.726342 2.323913 2.744186 18 O 3.083849 3.712421 3.031022 3.114956 3.735359 19 O 3.078821 3.005181 3.682106 3.109847 3.032730 16 17 18 19 16 H 0.000000 17 S 2.752193 0.000000 18 O 3.059351 1.422278 0.000000 19 O 3.705847 1.422445 2.522616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039327 1.383830 -0.000664 2 6 0 0.799322 0.713320 -0.033531 3 6 0 0.789322 -0.702295 -0.034067 4 6 0 2.019924 -1.390094 -0.001983 5 6 0 3.234688 -0.711243 0.026599 6 6 0 3.244465 0.688085 0.027314 7 1 0 2.048821 2.473619 0.000610 8 1 0 2.014745 -2.479906 -0.001717 9 1 0 4.171369 -1.265774 0.048248 10 1 0 4.188818 1.229462 0.049553 11 6 0 -0.411839 -1.538432 -0.060731 12 1 0 -0.631122 -2.050397 -0.988062 13 1 0 -0.609908 -2.133608 0.820631 14 6 0 -0.390024 1.563714 -0.059860 15 1 0 -0.614580 2.071050 -0.987047 16 1 0 -0.592897 2.152532 0.823189 17 16 0 -2.106782 -0.000605 0.019001 18 8 0 -2.709701 -0.002587 1.307163 19 8 0 -2.817529 -0.000989 -1.213147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3467356 0.5911551 0.5255801 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 331.2471647863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000521 0.000021 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000262 0.003978 -0.000159 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177058643047E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263817 0.000763598 0.000693071 2 6 -0.000145770 -0.000627377 -0.000087110 3 6 -0.000141814 -0.000504132 -0.000002309 4 6 0.000259499 0.000699359 -0.000638718 5 6 0.000016525 0.000478054 0.000570277 6 6 0.000016223 0.000505067 -0.000571669 7 1 0.000000686 0.000138322 0.000274367 8 1 0.000000296 0.000125579 -0.000264521 9 1 -0.000017312 -0.000110536 0.000117829 10 1 -0.000017232 -0.000111497 -0.000119773 11 6 0.002968421 -0.056939965 0.051093840 12 1 -0.000177373 -0.000091945 0.000239124 13 1 0.000012361 0.000200176 -0.000249139 14 6 0.002955149 -0.056421468 -0.052060959 15 1 -0.000167137 -0.000126029 -0.000262509 16 1 0.000005847 0.000180276 0.000239093 17 16 -0.005744358 0.112081006 0.000997200 18 8 0.000814210 -0.000065283 0.000015477 19 8 -0.000902039 -0.000173206 0.000016431 ------------------------------------------------------------------- Cartesian Forces: Max 0.112081006 RMS 0.020675535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071783985 RMS 0.009950339 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 9 10 8 12 11 13 ITU= 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00208 0.00964 0.01163 0.01240 0.01663 Eigenvalues --- 0.02082 0.02100 0.02104 0.02117 0.02135 Eigenvalues --- 0.02139 0.03271 0.04009 0.05588 0.06086 Eigenvalues --- 0.06200 0.06335 0.06514 0.07417 0.07669 Eigenvalues --- 0.09737 0.10950 0.11508 0.13972 0.16000 Eigenvalues --- 0.16000 0.16161 0.21808 0.22000 0.24269 Eigenvalues --- 0.24702 0.25865 0.29455 0.32324 0.32456 Eigenvalues --- 0.32605 0.32608 0.32609 0.34879 0.34982 Eigenvalues --- 0.34995 0.35419 0.41349 0.41671 0.45307 Eigenvalues --- 0.46116 0.51899 0.94784 0.975281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.23450088D-03 EMin=-2.07796419D-03 I= 1 Eig= -2.08D-03 Dot1= -3.52D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.52D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.70D-05. Quartic linear search produced a step of -0.01598. Iteration 1 RMS(Cart)= 0.08283478 RMS(Int)= 0.00295194 Iteration 2 RMS(Cart)= 0.00381851 RMS(Int)= 0.00056231 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00056230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056230 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 0.00100 0.00005 -0.01890 -0.01898 2.64565 R2 2.63019 0.00095 -0.00001 0.01097 0.01111 2.64129 R3 2.05948 0.00027 0.00001 0.00120 0.00121 2.06070 R4 2.67519 -0.00703 -0.00003 0.00792 0.00762 2.68281 R5 2.76340 -0.00328 0.00003 -0.01801 -0.01797 2.74543 R6 2.66477 0.00089 0.00004 -0.01911 -0.01920 2.64557 R7 2.76612 -0.00331 0.00003 -0.01661 -0.01658 2.74955 R8 2.63026 0.00094 -0.00001 0.01102 0.01115 2.64141 R9 2.05947 0.00026 0.00001 0.00123 0.00124 2.06071 R10 2.64441 0.00056 0.00000 -0.02082 -0.02054 2.62388 R11 2.05741 -0.00016 -0.00001 -0.00275 -0.00276 2.05465 R12 2.05745 -0.00016 -0.00001 -0.00279 -0.00281 2.05464 R13 2.04417 0.00006 0.00000 -0.00072 -0.00072 2.04345 R14 2.04428 0.00011 0.00001 -0.00019 -0.00019 2.04409 R15 4.32747 -0.07151 0.00000 0.00000 0.00000 4.32747 R16 2.04186 0.00005 0.00000 -0.00090 -0.00089 2.04096 R17 2.04199 0.00010 0.00000 -0.00037 -0.00036 2.04163 R18 4.39156 -0.07178 0.00000 0.00000 0.00000 4.39156 R19 2.68772 0.00077 0.00003 0.00337 0.00340 2.69112 R20 2.68803 0.00087 0.00003 0.00432 0.00434 2.69238 A1 2.12258 -0.00168 -0.00003 0.00021 -0.00018 2.12240 A2 2.07509 0.00098 0.00002 0.01238 0.01258 2.08766 A3 2.08551 0.00070 0.00001 -0.01260 -0.01242 2.07310 A4 2.07342 0.00164 0.00001 -0.00011 0.00015 2.07357 A5 2.02542 0.00662 0.00004 0.00736 0.00883 2.03425 A6 2.18434 -0.00826 -0.00005 -0.00730 -0.00913 2.17521 A7 2.07324 0.00166 0.00001 -0.00003 0.00024 2.07348 A8 2.18586 -0.00830 -0.00005 -0.00790 -0.00975 2.17611 A9 2.02408 0.00664 0.00004 0.00788 0.00936 2.03344 A10 2.12259 -0.00166 -0.00003 0.00021 -0.00018 2.12241 A11 2.07557 0.00096 0.00002 0.01222 0.01242 2.08798 A12 2.08502 0.00070 0.00001 -0.01244 -0.01225 2.07277 A13 2.08728 0.00003 0.00002 -0.00015 -0.00005 2.08723 A14 2.09770 0.00003 -0.00001 -0.01351 -0.01355 2.08415 A15 2.09821 -0.00006 -0.00001 0.01365 0.01360 2.11181 A16 2.08725 0.00001 0.00002 -0.00018 -0.00008 2.08717 A17 2.09772 0.00004 -0.00001 -0.01350 -0.01355 2.08417 A18 2.09821 -0.00006 -0.00001 0.01368 0.01363 2.11185 A19 2.04015 0.00004 -0.00005 0.00353 0.00389 2.04404 A20 2.03720 -0.00041 -0.00005 -0.00440 -0.00403 2.03317 A21 1.79582 0.00081 0.00010 0.00918 0.00693 1.80275 A22 1.98333 0.00014 0.00007 -0.00156 -0.00174 1.98159 A23 1.76974 -0.00054 -0.00001 -0.01271 -0.01199 1.75775 A24 1.77786 0.00006 -0.00005 0.00679 0.00759 1.78545 A25 2.04601 0.00005 -0.00004 0.00478 0.00513 2.05114 A26 2.04302 -0.00040 -0.00004 -0.00310 -0.00275 2.04027 A27 1.78111 0.00084 0.00010 0.00916 0.00695 1.78806 A28 1.98928 0.00014 0.00008 -0.00219 -0.00235 1.98692 A29 1.76364 -0.00058 -0.00003 -0.01485 -0.01417 1.74948 A30 1.77254 0.00004 -0.00006 0.00612 0.00691 1.77945 A31 1.47473 0.01491 -0.00007 -0.01437 -0.01692 1.45781 A32 1.92235 -0.00321 -0.00004 0.00851 0.00902 1.93137 A33 1.91717 -0.00367 -0.00001 -0.00767 -0.00726 1.90991 A34 1.92285 -0.00322 -0.00005 0.00740 0.00793 1.93078 A35 1.91762 -0.00368 -0.00002 -0.00918 -0.00875 1.90886 A36 2.18062 0.00280 0.00012 0.00745 0.00718 2.18780 D1 0.00313 0.00006 -0.00001 0.00806 0.00809 0.01121 D2 3.14098 -0.00011 0.00000 -0.00569 -0.00577 3.13521 D3 -3.14074 0.00005 0.00000 0.00335 0.00335 -3.13739 D4 -0.00288 -0.00012 0.00001 -0.01040 -0.01050 -0.01339 D5 -0.00300 -0.00005 0.00001 -0.00795 -0.00797 -0.01097 D6 3.13853 -0.00003 0.00001 -0.00730 -0.00729 3.13124 D7 3.14088 -0.00004 0.00000 -0.00324 -0.00331 3.13758 D8 -0.00077 -0.00002 0.00000 -0.00259 -0.00263 -0.00340 D9 -0.00022 0.00000 0.00000 -0.00028 -0.00028 -0.00050 D10 3.13724 -0.00014 0.00002 -0.01530 -0.01525 3.12199 D11 -3.13771 0.00014 -0.00002 0.01480 0.01474 -3.12297 D12 -0.00025 0.00000 0.00000 -0.00023 -0.00023 -0.00048 D13 1.28995 0.00004 -0.00021 0.12411 0.12423 1.41418 D14 -1.16912 0.00028 -0.00023 0.12570 0.12512 -1.04401 D15 -3.08589 -0.00012 -0.00019 0.11398 0.11367 -2.97221 D16 -1.85565 -0.00011 -0.00019 0.10940 0.10950 -1.74614 D17 1.96846 0.00014 -0.00021 0.11098 0.11039 2.07885 D18 0.05170 -0.00027 -0.00018 0.09926 0.09894 0.15065 D19 -0.00283 -0.00006 0.00001 -0.00766 -0.00769 -0.01051 D20 3.14095 -0.00005 0.00000 -0.00309 -0.00309 3.13786 D21 -3.14066 0.00010 -0.00001 0.00602 0.00611 -3.13455 D22 0.00311 0.00012 -0.00001 0.01060 0.01070 0.01382 D23 1.86904 0.00013 0.00020 -0.10878 -0.10888 1.76016 D24 -1.98213 -0.00014 0.00019 -0.11274 -0.11215 -2.09429 D25 -0.05231 0.00026 0.00018 -0.10077 -0.10047 -0.15278 D26 -1.27658 -0.00002 0.00022 -0.12345 -0.12355 -1.40013 D27 1.15543 -0.00029 0.00021 -0.12740 -0.12683 1.02860 D28 3.08525 0.00011 0.00020 -0.11543 -0.11514 2.97010 D29 0.00300 0.00005 -0.00001 0.00790 0.00792 0.01093 D30 -3.13857 0.00003 -0.00001 0.00720 0.00719 -3.13138 D31 -3.14079 0.00004 0.00000 0.00333 0.00340 -3.13739 D32 0.00082 0.00002 0.00000 0.00263 0.00267 0.00349 D33 -0.00008 0.00000 0.00000 -0.00006 -0.00006 -0.00015 D34 3.14158 -0.00002 0.00000 -0.00071 -0.00075 3.14082 D35 3.14150 0.00002 0.00000 0.00063 0.00068 -3.14101 D36 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D37 0.05744 0.00044 -0.00019 0.11046 0.11012 0.16755 D38 -1.85353 -0.00134 -0.00012 0.10743 0.10752 -1.74602 D39 1.96270 0.00163 -0.00024 0.09551 0.09498 2.05768 D40 -2.05962 0.00030 -0.00017 0.10812 0.10800 -1.95162 D41 2.31259 -0.00147 -0.00010 0.10510 0.10540 2.41799 D42 -0.15436 0.00150 -0.00022 0.09317 0.09286 -0.06150 D43 2.17445 0.00032 -0.00023 0.11186 0.11146 2.28592 D44 0.26348 -0.00145 -0.00015 0.10883 0.10886 0.37235 D45 -2.20347 0.00152 -0.00028 0.09691 0.09632 -2.10715 D46 -0.05740 -0.00043 0.00019 -0.11029 -0.10995 -0.16736 D47 1.85304 0.00135 0.00013 -0.10613 -0.10621 1.74684 D48 -1.96220 -0.00165 0.00024 -0.09690 -0.09639 -2.05859 D49 2.05832 -0.00029 0.00017 -0.10730 -0.10718 1.95115 D50 -2.31441 0.00149 0.00010 -0.10314 -0.10343 -2.41785 D51 0.15353 -0.00151 0.00021 -0.09391 -0.09361 0.05992 D52 -2.17319 -0.00033 0.00023 -0.11259 -0.11219 -2.28538 D53 -0.26274 0.00146 0.00016 -0.10842 -0.10845 -0.37119 D54 2.20520 -0.00154 0.00027 -0.09919 -0.09863 2.10658 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.300590 0.001800 NO RMS Displacement 0.082697 0.001200 NO Predicted change in Energy=-7.095067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013900 1.935469 1.402742 2 6 0 -0.063263 0.710548 0.729198 3 6 0 -0.063259 0.709307 -0.690483 4 6 0 0.013292 1.933112 -1.366034 5 6 0 0.076639 3.147537 -0.676887 6 6 0 0.077032 3.148707 0.711609 7 1 0 0.018841 1.951510 2.493086 8 1 0 0.017816 1.947722 -2.456408 9 1 0 0.125577 4.077765 -1.237640 10 1 0 0.126327 4.079854 1.270794 11 6 0 -0.115093 -0.486769 -1.517364 12 1 0 -1.072591 -0.748096 -1.946571 13 1 0 0.717319 -0.644964 -2.189758 14 6 0 -0.115631 -0.483015 1.555851 15 1 0 -1.071680 -0.756725 1.977185 16 1 0 0.719404 -0.655007 2.219447 17 16 0 0.150709 -2.184843 -0.004091 18 8 0 1.494674 -2.655732 -0.008229 19 8 0 -1.011524 -3.008918 -0.007459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400016 0.000000 3 C 2.427142 1.419683 0.000000 4 C 2.768777 2.427040 1.399974 0.000000 5 C 2.407883 2.817013 2.442278 1.397772 0.000000 6 C 1.397712 2.442255 2.817129 2.407973 1.388496 7 H 1.090473 2.158246 3.418321 3.859168 3.388591 8 H 3.859171 3.418371 2.158410 1.090481 2.147024 9 H 3.401988 3.904135 3.417828 2.151425 1.087274 10 H 2.151381 3.417820 3.904246 3.402079 2.159895 11 C 3.796169 2.546232 1.454998 2.428005 3.735150 12 H 4.427175 3.210315 2.172678 2.950431 4.255442 13 H 4.478782 3.311651 2.165913 2.796543 4.133076 14 C 2.426785 1.452821 2.543697 3.793640 4.266497 15 H 2.959118 2.174228 3.206652 4.426003 4.858600 16 H 2.806298 2.167521 3.307810 4.478016 4.822990 17 S 4.356015 2.994459 2.982117 4.339508 5.375167 18 O 5.026197 3.781905 3.770427 5.009552 6.011311 19 O 5.242816 3.908490 3.897554 5.226819 6.287621 6 7 8 9 10 6 C 0.000000 7 H 2.147168 0.000000 8 H 3.388539 4.949495 0.000000 9 H 2.159879 4.295425 2.456438 0.000000 10 H 1.087269 2.456705 4.295323 2.508436 0.000000 11 C 4.268714 4.695408 2.612703 4.579426 5.355946 12 H 4.855165 5.309392 2.952348 5.022661 5.924352 13 H 4.818697 5.399868 2.698597 4.853953 5.886306 14 C 3.733533 2.612165 4.693028 5.353736 4.578163 15 H 4.263054 2.964781 5.306391 5.927970 5.032565 16 H 4.141794 2.712857 5.397225 5.890943 4.865243 17 S 5.381860 4.833497 4.807246 6.382988 6.393150 18 O 6.018255 5.446222 5.419084 6.980391 6.991166 19 O 6.294312 5.649798 5.623626 7.281993 7.292416 11 12 13 14 15 11 C 0.000000 12 H 1.081347 0.000000 13 H 1.081688 1.809296 0.000000 14 C 3.073217 3.640466 3.840524 0.000000 15 H 3.633154 3.923765 4.536125 1.080032 0.000000 16 H 3.832551 4.536035 4.409217 1.080382 1.810254 17 S 2.290000 2.708123 2.733023 2.323913 2.731155 18 O 3.094065 3.739932 3.067008 3.124120 3.759557 19 O 3.073213 2.979128 3.652343 3.102700 3.002466 16 17 18 19 16 H 0.000000 17 S 2.758249 0.000000 18 O 3.092974 1.424077 0.000000 19 O 3.673706 1.424744 2.530962 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027355 1.381419 -0.002109 2 6 0 0.800117 0.715186 -0.102435 3 6 0 0.790538 -0.704463 -0.104077 4 6 0 2.008748 -1.387293 -0.005925 5 6 0 3.225837 -0.705380 0.080413 6 6 0 3.235155 0.683083 0.082415 7 1 0 2.049707 2.471644 0.004371 8 1 0 2.016869 -2.477737 -0.002381 9 1 0 4.151705 -1.271656 0.145718 10 1 0 4.168513 1.236720 0.149374 11 6 0 -0.409226 -1.524226 -0.178727 12 1 0 -0.655504 -1.950894 -1.141334 13 1 0 -0.586572 -2.196538 0.649883 14 6 0 -0.387413 1.548912 -0.175683 15 1 0 -0.641103 1.972842 -1.136096 16 1 0 -0.570755 2.212645 0.656825 17 16 0 -2.102962 -0.001249 0.057699 18 8 0 -2.598381 -0.004003 1.392820 19 8 0 -2.905637 0.001444 -1.119416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3478075 0.5934016 0.5290802 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 331.6474071040 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000328 -0.004662 -0.000042 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173942938816E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971319 0.007129810 0.003290519 2 6 -0.000077354 -0.001032411 -0.003228794 3 6 -0.000090068 -0.001413944 0.003028288 4 6 0.000948360 0.007026793 -0.003295541 5 6 -0.000010283 -0.000654954 -0.006249695 6 6 -0.000002628 -0.000627451 0.006225944 7 1 -0.000060176 -0.000592665 0.000140099 8 1 -0.000059343 -0.000582067 -0.000124309 9 1 0.000013833 0.001185922 0.000293794 10 1 0.000014880 0.001198028 -0.000294844 11 6 0.008166612 -0.060005113 0.045481211 12 1 -0.000656325 -0.000851359 0.000456840 13 1 0.000052001 -0.000115416 -0.001068689 14 6 0.008084123 -0.060125726 -0.046318403 15 1 -0.000711871 -0.000826106 -0.000459976 16 1 0.000104418 -0.000020714 0.001125129 17 16 -0.016467996 0.109578467 0.001134106 18 8 -0.001683888 0.000266288 -0.000068187 19 8 0.001464386 0.000462617 -0.000067491 ------------------------------------------------------------------- Cartesian Forces: Max 0.109578467 RMS 0.020554123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070030763 RMS 0.009839430 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.01165 0.01246 0.01660 0.02083 Eigenvalues --- 0.02100 0.02105 0.02117 0.02135 0.02139 Eigenvalues --- 0.03240 0.04006 0.05516 0.05918 0.06180 Eigenvalues --- 0.06312 0.06461 0.07405 0.07717 0.09790 Eigenvalues --- 0.10862 0.11575 0.12892 0.15035 0.16000 Eigenvalues --- 0.16000 0.16473 0.21999 0.22076 0.24169 Eigenvalues --- 0.24663 0.28136 0.32302 0.32382 0.32605 Eigenvalues --- 0.32607 0.32608 0.34879 0.34973 0.34995 Eigenvalues --- 0.35353 0.40062 0.41637 0.45267 0.46116 Eigenvalues --- 0.51190 0.92994 0.97526 2.694331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.50593041D-04 EMin= 1.88492921D-05 Quartic linear search produced a step of 1.00770. Iteration 1 RMS(Cart)= 0.14721879 RMS(Int)= 0.01203971 Iteration 2 RMS(Cart)= 0.01550757 RMS(Int)= 0.00258247 Iteration 3 RMS(Cart)= 0.00015427 RMS(Int)= 0.00257986 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00257986 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64565 0.00728 -0.01913 -0.00516 -0.02490 2.62075 R2 2.64129 0.00114 0.01119 0.00664 0.01847 2.65976 R3 2.06070 0.00013 0.00122 0.00146 0.00268 2.06338 R4 2.68281 -0.00376 0.00768 0.00314 0.00943 2.69224 R5 2.74543 0.00350 -0.01810 -0.00778 -0.02591 2.71952 R6 2.64557 0.00718 -0.01935 -0.00559 -0.02555 2.62002 R7 2.74955 0.00299 -0.01671 -0.00698 -0.02378 2.72576 R8 2.64141 0.00111 0.01124 0.00663 0.01849 2.65989 R9 2.06071 0.00012 0.00125 0.00147 0.00272 2.06343 R10 2.62388 0.00725 -0.02069 -0.00926 -0.02869 2.59519 R11 2.05465 0.00086 -0.00278 -0.00206 -0.00484 2.04981 R12 2.05464 0.00088 -0.00283 -0.00211 -0.00494 2.04970 R13 2.04345 0.00061 -0.00072 -0.00016 -0.00089 2.04256 R14 2.04409 0.00072 -0.00019 0.00074 0.00055 2.04464 R15 4.32747 -0.06981 0.00000 0.00000 0.00000 4.32747 R16 2.04096 0.00066 -0.00090 -0.00033 -0.00123 2.03973 R17 2.04163 0.00078 -0.00037 0.00054 0.00018 2.04180 R18 4.39156 -0.07003 0.00000 0.00000 0.00000 4.39156 R19 2.69112 -0.00168 0.00343 0.00364 0.00706 2.69818 R20 2.69238 -0.00146 0.00438 0.00455 0.00893 2.70130 A1 2.12240 -0.00151 -0.00018 -0.00299 -0.00481 2.11760 A2 2.08766 0.00014 0.01267 0.00792 0.02138 2.10904 A3 2.07310 0.00137 -0.01251 -0.00496 -0.01667 2.05642 A4 2.07357 0.00128 0.00015 0.00131 0.00263 2.07620 A5 2.03425 0.00712 0.00890 0.01025 0.02568 2.05993 A6 2.17521 -0.00841 -0.00920 -0.01180 -0.02919 2.14602 A7 2.07348 0.00133 0.00024 0.00141 0.00285 2.07634 A8 2.17611 -0.00833 -0.00982 -0.01238 -0.03045 2.14566 A9 2.03344 0.00700 0.00944 0.01073 0.02673 2.06017 A10 2.12241 -0.00150 -0.00018 -0.00293 -0.00476 2.11766 A11 2.08798 0.00014 0.01251 0.00774 0.02104 2.10902 A12 2.07277 0.00135 -0.01235 -0.00483 -0.01638 2.05639 A13 2.08723 0.00020 -0.00005 0.00156 0.00182 2.08904 A14 2.08415 0.00079 -0.01366 -0.00709 -0.02090 2.06324 A15 2.11181 -0.00099 0.01371 0.00553 0.01908 2.13089 A16 2.08717 0.00019 -0.00008 0.00148 0.00171 2.08888 A17 2.08417 0.00080 -0.01365 -0.00704 -0.02085 2.06332 A18 2.11185 -0.00099 0.01374 0.00556 0.01914 2.13099 A19 2.04404 0.00085 0.00392 0.00201 0.00758 2.05162 A20 2.03317 -0.00045 -0.00406 -0.00721 -0.00925 2.02392 A21 1.80275 -0.00014 0.00698 0.00719 0.00359 1.80634 A22 1.98159 -0.00011 -0.00176 0.00287 0.00007 1.98166 A23 1.75775 -0.00106 -0.01209 -0.01256 -0.02187 1.73588 A24 1.78545 0.00079 0.00765 0.00872 0.02078 1.80623 A25 2.05114 0.00081 0.00517 0.00312 0.00980 2.06095 A26 2.04027 -0.00050 -0.00277 -0.00617 -0.00703 2.03324 A27 1.78806 -0.00016 0.00700 0.00708 0.00367 1.79172 A28 1.98692 -0.00010 -0.00237 0.00293 -0.00044 1.98648 A29 1.74948 -0.00104 -0.01428 -0.01508 -0.02664 1.72283 A30 1.77945 0.00088 0.00696 0.00805 0.01944 1.79889 A31 1.45781 0.01699 -0.01705 -0.01843 -0.04680 1.41101 A32 1.93137 -0.00311 0.00909 0.00746 0.01908 1.95046 A33 1.90991 -0.00430 -0.00732 -0.00840 -0.01407 1.89583 A34 1.93078 -0.00304 0.00799 0.00665 0.01726 1.94804 A35 1.90886 -0.00427 -0.00882 -0.00947 -0.01650 1.89236 A36 2.18780 0.00259 0.00724 0.01108 0.01653 2.20434 D1 0.01121 0.00015 0.00815 0.00860 0.01712 0.02834 D2 3.13521 -0.00029 -0.00581 -0.00581 -0.01248 3.12273 D3 -3.13739 0.00012 0.00338 0.00354 0.00716 -3.13023 D4 -0.01339 -0.00033 -0.01058 -0.01088 -0.02244 -0.03583 D5 -0.01097 -0.00015 -0.00803 -0.00845 -0.01683 -0.02780 D6 3.13124 -0.00009 -0.00735 -0.00755 -0.01499 3.11625 D7 3.13758 -0.00011 -0.00333 -0.00347 -0.00731 3.13027 D8 -0.00340 -0.00005 -0.00265 -0.00257 -0.00546 -0.00887 D9 -0.00050 0.00000 -0.00028 -0.00034 -0.00064 -0.00115 D10 3.12199 -0.00030 -0.01537 -0.01566 -0.03102 3.09097 D11 -3.12297 0.00031 0.01485 0.01508 0.02989 -3.09309 D12 -0.00048 0.00001 -0.00023 -0.00024 -0.00049 -0.00097 D13 1.41418 0.00050 0.12519 0.11328 0.23987 1.65406 D14 -1.04401 0.00023 0.12608 0.11234 0.23673 -0.80728 D15 -2.97221 -0.00051 0.11455 0.10089 0.21415 -2.75807 D16 -1.74614 0.00015 0.11034 0.09809 0.20939 -1.53675 D17 2.07885 -0.00013 0.11124 0.09716 0.20624 2.28509 D18 0.15065 -0.00087 0.09971 0.08570 0.18366 0.33431 D19 -0.01051 -0.00016 -0.00775 -0.00813 -0.01623 -0.02674 D20 3.13786 -0.00012 -0.00312 -0.00323 -0.00660 3.13126 D21 -3.13455 0.00029 0.00616 0.00619 0.01326 -3.12129 D22 0.01382 0.00032 0.01079 0.01109 0.02289 0.03671 D23 1.76016 -0.00015 -0.10971 -0.09674 -0.20742 1.55274 D24 -2.09429 0.00019 -0.11302 -0.09877 -0.20964 -2.30393 D25 -0.15278 0.00085 -0.10124 -0.08700 -0.18658 -0.33936 D26 -1.40013 -0.00050 -0.12450 -0.11182 -0.23776 -1.63789 D27 1.02860 -0.00016 -0.12781 -0.11386 -0.23998 0.78862 D28 2.97010 0.00050 -0.11603 -0.10209 -0.21692 2.75319 D29 0.01093 0.00015 0.00798 0.00841 0.01675 0.02767 D30 -3.13138 0.00009 0.00725 0.00744 0.01477 -3.11661 D31 -3.13739 0.00011 0.00342 0.00360 0.00754 -3.12985 D32 0.00349 0.00005 0.00269 0.00263 0.00557 0.00906 D33 -0.00015 0.00000 -0.00006 -0.00009 -0.00017 -0.00031 D34 3.14082 -0.00006 -0.00076 -0.00101 -0.00210 3.13872 D35 -3.14101 0.00006 0.00068 0.00090 0.00191 -3.13911 D36 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 D37 0.16755 0.00132 0.11096 0.09558 0.20561 0.37316 D38 -1.74602 -0.00150 0.10835 0.09500 0.20421 -1.54180 D39 2.05768 0.00247 0.09571 0.07940 0.17374 2.23141 D40 -1.95162 0.00086 0.10883 0.09568 0.20458 -1.74704 D41 2.41799 -0.00195 0.10621 0.09511 0.20319 2.62118 D42 -0.06150 0.00202 0.09357 0.07951 0.17271 0.11121 D43 2.28592 0.00109 0.11232 0.09407 0.20554 2.49145 D44 0.37235 -0.00173 0.10970 0.09349 0.20414 0.57649 D45 -2.10715 0.00224 0.09706 0.07789 0.17366 -1.93348 D46 -0.16736 -0.00130 -0.11080 -0.09542 -0.20529 -0.37265 D47 1.74684 0.00143 -0.10702 -0.09397 -0.20185 1.54498 D48 -2.05859 -0.00241 -0.09713 -0.08041 -0.17621 -2.23480 D49 1.95115 -0.00086 -0.10800 -0.09516 -0.20319 1.74796 D50 -2.41785 0.00187 -0.10423 -0.09371 -0.19975 -2.61759 D51 0.05992 -0.00197 -0.09433 -0.08015 -0.17411 -0.11419 D52 -2.28538 -0.00104 -0.11305 -0.09451 -0.20672 -2.49210 D53 -0.37119 0.00170 -0.10928 -0.09306 -0.20329 -0.57447 D54 2.10658 -0.00215 -0.09938 -0.07949 -0.17765 1.92893 Item Value Threshold Converged? Maximum Force 0.007684 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.589491 0.001800 NO RMS Displacement 0.155123 0.001200 NO Predicted change in Energy=-6.371221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031879 1.918345 1.401966 2 6 0 -0.144898 0.717436 0.731227 3 6 0 -0.144800 0.716568 -0.693446 4 6 0 0.030631 1.916438 -1.365597 5 6 0 0.175514 3.131081 -0.669279 6 6 0 0.176325 3.132033 0.704034 7 1 0 0.047574 1.952955 2.493197 8 1 0 0.045459 1.949705 -2.456909 9 1 0 0.286306 4.042909 -1.246251 10 1 0 0.287851 4.044550 1.279666 11 6 0 -0.260317 -0.488950 -1.476986 12 1 0 -1.255041 -0.824643 -1.734146 13 1 0 0.455141 -0.601826 -2.280763 14 6 0 -0.261400 -0.483971 1.514861 15 1 0 -1.251544 -0.833954 1.764244 16 1 0 0.459981 -0.613514 2.308748 17 16 0 0.325639 -2.141763 -0.004246 18 8 0 1.733767 -2.378028 -0.006853 19 8 0 -0.699579 -3.137911 -0.004482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386840 0.000000 3 C 2.422032 1.424673 0.000000 4 C 2.767564 2.421794 1.386453 0.000000 5 C 2.404458 2.808873 2.435788 1.407554 0.000000 6 C 1.407484 2.436022 2.809011 2.404635 1.373314 7 H 1.091892 2.160576 3.423500 3.859004 3.377218 8 H 3.859026 3.423293 2.160238 1.091920 2.146668 9 H 3.404638 3.892959 3.399411 2.145109 1.084713 10 H 2.145047 3.399669 3.893049 3.404767 2.155327 11 C 3.764148 2.518907 1.442412 2.425479 3.734564 12 H 4.360659 3.112634 2.165877 3.049968 4.339145 13 H 4.482511 3.342541 2.148875 2.712820 4.075496 14 C 2.422784 1.439109 2.516249 3.760889 4.246171 15 H 3.058361 2.167625 3.109540 4.359419 4.866213 16 H 2.723203 2.150786 3.338869 4.481720 4.792866 17 S 4.306763 2.989539 2.977644 4.290607 5.316737 18 O 4.831151 3.695408 3.684691 4.815527 5.763440 19 O 5.298948 3.963917 3.954675 5.285100 6.364590 6 7 8 9 10 6 C 0.000000 7 H 2.146603 0.000000 8 H 3.377364 4.950107 0.000000 9 H 2.155320 4.290498 2.430062 0.000000 10 H 1.084656 2.430054 4.290585 2.525918 0.000000 11 C 4.249591 4.671193 2.645900 4.570534 5.334064 12 H 4.863005 5.223244 3.148125 5.129021 5.930651 13 H 4.788367 5.429890 2.590208 4.761543 5.856061 14 C 3.731558 2.644090 4.668180 5.330701 4.567768 15 H 4.346482 3.160054 5.220067 5.933958 5.138517 16 H 4.084689 2.605928 5.427099 5.860926 4.773489 17 S 5.323240 4.804295 4.778511 6.308272 6.318254 18 O 5.769901 5.277396 5.251898 6.697737 6.707855 19 O 6.370353 5.719576 5.696781 7.353784 7.362866 11 12 13 14 15 11 C 0.000000 12 H 1.080877 0.000000 13 H 1.081979 1.809187 0.000000 14 C 2.991851 3.414591 3.864464 0.000000 15 H 3.406923 3.498404 4.396445 1.079381 0.000000 16 H 3.855662 4.396689 4.589528 1.080476 1.809529 17 S 2.290000 2.688105 2.751491 2.323914 2.706552 18 O 3.115490 3.785435 3.156016 3.143844 3.799083 19 O 3.062387 2.941341 3.598132 3.089304 2.956565 16 17 18 19 16 H 0.000000 17 S 2.775525 0.000000 18 O 3.177743 1.427815 0.000000 19 O 3.614996 1.429469 2.549235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995193 1.381178 -0.005061 2 6 0 0.798087 0.717711 -0.228831 3 6 0 0.789240 -0.706930 -0.232474 4 6 0 1.977841 -1.386318 -0.013586 5 6 0 3.190019 -0.697275 0.178898 6 6 0 3.198628 0.676005 0.183320 7 1 0 2.035294 2.472153 0.014772 8 1 0 2.004413 -2.477834 -0.000353 9 1 0 4.093764 -1.279692 0.322559 10 1 0 4.109486 1.246164 0.330742 11 6 0 -0.415418 -1.483316 -0.395496 12 1 0 -0.714709 -1.736183 -1.402859 13 1 0 -0.559754 -2.288145 0.313091 14 6 0 -0.393652 1.508448 -0.388600 15 1 0 -0.704559 1.762185 -1.390607 16 1 0 -0.545921 2.301333 0.329437 17 16 0 -2.080926 -0.002595 0.131427 18 8 0 -2.370255 -0.007224 1.529612 19 8 0 -3.037598 0.005290 -0.930692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3245561 0.6018609 0.5415004 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 332.5409689777 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000636 -0.008760 -0.000087 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165667648661E-01 A.U. after 19 cycles NFock= 18 Conv=0.83D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003358528 0.019004337 0.006339539 2 6 -0.000267182 -0.004509638 -0.006218940 3 6 -0.000375099 -0.005808702 0.005993014 4 6 0.003312635 0.018913073 -0.006519833 5 6 -0.000420168 -0.004571407 -0.019522119 6 6 -0.000396629 -0.004611710 0.019476206 7 1 -0.000309286 -0.001795775 -0.000570968 8 1 -0.000296572 -0.001734076 0.000584033 9 1 0.000295715 0.003296653 0.000396989 10 1 0.000302884 0.003331643 -0.000389999 11 6 0.016376998 -0.057976239 0.034369215 12 1 -0.000811149 -0.002300624 0.001160203 13 1 -0.000541305 -0.001273585 -0.002125622 14 6 0.016189576 -0.059211967 -0.035116705 15 1 -0.001003117 -0.002144472 -0.001115032 16 1 -0.000456316 -0.000938342 0.002344337 17 16 -0.034197691 0.099986926 0.001352843 18 8 -0.006706026 -0.000425393 -0.000216382 19 8 0.005944206 0.002769297 -0.000220779 ------------------------------------------------------------------- Cartesian Forces: Max 0.099986926 RMS 0.020035636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064663553 RMS 0.009773761 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -8.28D-04 DEPred=-6.37D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 7.1352D-01 3.3759D+00 Trust test= 1.30D+00 RLast= 1.13D+00 DXMaxT set to 7.14D-01 ITU= 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.01187 0.01285 0.01655 0.02083 Eigenvalues --- 0.02099 0.02107 0.02120 0.02136 0.02141 Eigenvalues --- 0.03164 0.04038 0.05474 0.05508 0.06175 Eigenvalues --- 0.06253 0.06400 0.06962 0.07752 0.09693 Eigenvalues --- 0.10597 0.11977 0.13036 0.15717 0.15998 Eigenvalues --- 0.16000 0.16560 0.21996 0.22177 0.23632 Eigenvalues --- 0.24548 0.29748 0.32077 0.32288 0.32605 Eigenvalues --- 0.32607 0.32608 0.34879 0.34968 0.34995 Eigenvalues --- 0.35204 0.41621 0.42173 0.45268 0.46114 Eigenvalues --- 0.49512 0.90183 0.97525 4.624091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.55762913D-04 EMin= 2.52396777D-05 Quartic linear search produced a step of 0.47417. Iteration 1 RMS(Cart)= 0.12724890 RMS(Int)= 0.00738110 Iteration 2 RMS(Cart)= 0.00900513 RMS(Int)= 0.00245096 Iteration 3 RMS(Cart)= 0.00003213 RMS(Int)= 0.00245081 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00245081 Iteration 1 RMS(Cart)= 0.00004171 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62075 0.01698 -0.01181 0.00523 -0.00714 2.61360 R2 2.65976 -0.00112 0.00876 0.00314 0.01248 2.67224 R3 2.06338 -0.00063 0.00127 0.00185 0.00312 2.06650 R4 2.69224 0.00231 0.00447 -0.00021 0.00268 2.69492 R5 2.71952 0.01118 -0.01229 -0.00382 -0.01629 2.70323 R6 2.62002 0.01703 -0.01212 0.00455 -0.00814 2.61188 R7 2.72576 0.00995 -0.01128 -0.00338 -0.01491 2.71086 R8 2.65989 -0.00115 0.00877 0.00309 0.01243 2.67232 R9 2.06343 -0.00064 0.00129 0.00184 0.00313 2.06656 R10 2.59519 0.01907 -0.01360 -0.00116 -0.01360 2.58158 R11 2.04981 0.00259 -0.00229 -0.00199 -0.00429 2.04552 R12 2.04970 0.00263 -0.00234 -0.00206 -0.00440 2.04530 R13 2.04256 0.00118 -0.00042 -0.00011 -0.00053 2.04204 R14 2.04464 0.00135 0.00026 0.00102 0.00128 2.04593 R15 4.32747 -0.06456 0.00000 0.00000 0.00000 4.32747 R16 2.03973 0.00136 -0.00058 -0.00029 -0.00087 2.03887 R17 2.04180 0.00153 0.00008 0.00079 0.00087 2.04268 R18 4.39156 -0.06466 0.00000 0.00000 0.00000 4.39156 R19 2.69818 -0.00654 0.00335 0.00413 0.00748 2.70566 R20 2.70130 -0.00619 0.00423 0.00498 0.00921 2.71052 A1 2.11760 -0.00079 -0.00228 -0.00535 -0.00916 2.10843 A2 2.10904 -0.00147 0.01014 0.00605 0.01692 2.12596 A3 2.05642 0.00225 -0.00791 -0.00076 -0.00791 2.04851 A4 2.07620 0.00028 0.00125 0.00225 0.00462 2.08083 A5 2.05993 0.00683 0.01218 0.01417 0.03248 2.09241 A6 2.14602 -0.00714 -0.01384 -0.01670 -0.03822 2.10780 A7 2.07634 0.00033 0.00135 0.00235 0.00487 2.08120 A8 2.14566 -0.00687 -0.01444 -0.01731 -0.03950 2.10616 A9 2.06017 0.00651 0.01267 0.01469 0.03353 2.09370 A10 2.11766 -0.00081 -0.00226 -0.00522 -0.00902 2.10864 A11 2.10902 -0.00139 0.00998 0.00580 0.01651 2.12553 A12 2.05639 0.00220 -0.00776 -0.00064 -0.00764 2.04875 A13 2.08904 0.00047 0.00086 0.00292 0.00402 2.09307 A14 2.06324 0.00192 -0.00991 -0.00336 -0.01339 2.04985 A15 2.13089 -0.00238 0.00905 0.00044 0.00937 2.14026 A16 2.08888 0.00050 0.00081 0.00277 0.00383 2.09271 A17 2.06332 0.00191 -0.00989 -0.00326 -0.01327 2.05005 A18 2.13099 -0.00241 0.00908 0.00049 0.00944 2.14042 A19 2.05162 0.00243 0.00359 0.00234 0.00730 2.05892 A20 2.02392 0.00011 -0.00439 -0.00899 -0.01141 2.01251 A21 1.80634 -0.00293 0.00170 0.00467 -0.00336 1.80298 A22 1.98166 -0.00075 0.00003 0.00394 0.00309 1.98474 A23 1.73588 -0.00180 -0.01037 -0.01082 -0.01918 1.71670 A24 1.80623 0.00222 0.00985 0.01035 0.02483 1.83106 A25 2.06095 0.00225 0.00465 0.00333 0.00914 2.07009 A26 2.03324 -0.00006 -0.00333 -0.00807 -0.00955 2.02369 A27 1.79172 -0.00301 0.00174 0.00454 -0.00327 1.78845 A28 1.98648 -0.00073 -0.00021 0.00465 0.00365 1.99013 A29 1.72283 -0.00161 -0.01263 -0.01375 -0.02442 1.69841 A30 1.79889 0.00252 0.00922 0.00954 0.02344 1.82232 A31 1.41101 0.01976 -0.02219 -0.02466 -0.05747 1.35354 A32 1.95046 -0.00273 0.00905 0.00871 0.02023 1.97068 A33 1.89583 -0.00491 -0.00667 -0.00956 -0.01532 1.88052 A34 1.94804 -0.00254 0.00818 0.00805 0.01884 1.96688 A35 1.89236 -0.00485 -0.00782 -0.01038 -0.01710 1.87526 A36 2.20434 0.00183 0.00784 0.01261 0.01876 2.22309 D1 0.02834 0.00025 0.00812 0.00581 0.01447 0.04280 D2 3.12273 -0.00068 -0.00592 -0.00098 -0.00816 3.11457 D3 -3.13023 0.00024 0.00340 0.00137 0.00521 -3.12501 D4 -0.03583 -0.00069 -0.01064 -0.00542 -0.01741 -0.05324 D5 -0.02780 -0.00026 -0.00798 -0.00564 -0.01413 -0.04193 D6 3.11625 -0.00016 -0.00711 -0.00601 -0.01327 3.10298 D7 3.13027 -0.00022 -0.00346 -0.00140 -0.00551 3.12476 D8 -0.00887 -0.00012 -0.00259 -0.00177 -0.00465 -0.01351 D9 -0.00115 0.00001 -0.00031 -0.00034 -0.00067 -0.00181 D10 3.09097 -0.00057 -0.01471 -0.00636 -0.02119 3.06978 D11 -3.09309 0.00058 0.01417 0.00589 0.02013 -3.07295 D12 -0.00097 0.00001 -0.00023 -0.00013 -0.00039 -0.00136 D13 1.65406 0.00151 0.11374 0.08431 0.19930 1.85335 D14 -0.80728 -0.00031 0.11225 0.08272 0.19332 -0.61397 D15 -2.75807 -0.00143 0.10154 0.07197 0.17148 -2.58659 D16 -1.53675 0.00077 0.09929 0.07783 0.17760 -1.35916 D17 2.28509 -0.00105 0.09779 0.07623 0.17162 2.45671 D18 0.33431 -0.00217 0.08709 0.06548 0.14978 0.48409 D19 -0.02674 -0.00027 -0.00770 -0.00535 -0.01356 -0.04030 D20 3.13126 -0.00024 -0.00313 -0.00108 -0.00467 3.12659 D21 -3.12129 0.00065 0.00629 0.00127 0.00889 -3.11240 D22 0.03671 0.00068 0.01085 0.00553 0.01778 0.05449 D23 1.55274 -0.00084 -0.09835 -0.07578 -0.17462 1.37813 D24 -2.30393 0.00126 -0.09940 -0.07791 -0.17491 -2.47884 D25 -0.33936 0.00215 -0.08847 -0.06668 -0.15245 -0.49181 D26 -1.63789 -0.00157 -0.11274 -0.08207 -0.19607 -1.83397 D27 0.78862 0.00052 -0.11379 -0.08420 -0.19636 0.59226 D28 2.75319 0.00141 -0.10286 -0.07296 -0.17390 2.57928 D29 0.02767 0.00027 0.00794 0.00562 0.01407 0.04174 D30 -3.11661 0.00017 0.00701 0.00591 0.01306 -3.10355 D31 -3.12985 0.00021 0.00358 0.00154 0.00578 -3.12407 D32 0.00906 0.00012 0.00264 0.00183 0.00477 0.01383 D33 -0.00031 0.00000 -0.00008 -0.00010 -0.00018 -0.00049 D34 3.13872 -0.00010 -0.00100 0.00029 -0.00112 3.13760 D35 -3.13911 0.00010 0.00090 -0.00040 0.00092 -3.13819 D36 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 D37 0.37316 0.00269 0.09749 0.07414 0.17059 0.54375 D38 -1.54180 -0.00188 0.09683 0.07474 0.17247 -1.36933 D39 2.23141 0.00390 0.08238 0.05632 0.13756 2.36897 D40 -1.74704 0.00175 0.09701 0.07415 0.17101 -1.57603 D41 2.62118 -0.00283 0.09635 0.07475 0.17289 2.79407 D42 0.11121 0.00296 0.08189 0.05633 0.13799 0.24919 D43 2.49145 0.00251 0.09746 0.07054 0.16708 2.65853 D44 0.57649 -0.00206 0.09680 0.07114 0.16897 0.74545 D45 -1.93348 0.00372 0.08235 0.05273 0.13406 -1.79942 D46 -0.37265 -0.00263 -0.09734 -0.07391 -0.17023 -0.54287 D47 1.54498 0.00168 -0.09571 -0.07372 -0.17032 1.37466 D48 -2.23480 -0.00369 -0.08356 -0.05714 -0.13963 -2.37443 D49 1.74796 -0.00175 -0.09635 -0.07381 -0.16994 1.57802 D50 -2.61759 0.00256 -0.09472 -0.07362 -0.17003 -2.78763 D51 -0.11419 -0.00282 -0.08256 -0.05704 -0.13934 -0.25353 D52 -2.49210 -0.00235 -0.09802 -0.07073 -0.16787 -2.65997 D53 -0.57447 0.00196 -0.09639 -0.07054 -0.16797 -0.74244 D54 1.92893 -0.00341 -0.08423 -0.05396 -0.13727 1.79166 Item Value Threshold Converged? Maximum Force 0.018374 0.000450 NO RMS Force 0.003930 0.000300 NO Maximum Displacement 0.485518 0.001800 NO RMS Displacement 0.127448 0.001200 NO Predicted change in Energy=-1.058386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048664 1.905089 1.406311 2 6 0 -0.203785 0.724525 0.731484 3 6 0 -0.203356 0.723964 -0.694606 4 6 0 0.047140 1.903424 -1.370219 5 6 0 0.253286 3.112119 -0.665715 6 6 0 0.254348 3.112993 0.700399 7 1 0 0.073741 1.950600 2.498621 8 1 0 0.071182 1.947556 -2.462641 9 1 0 0.409258 4.009847 -1.250046 10 1 0 0.411278 4.011265 1.283422 11 6 0 -0.374158 -0.498222 -1.426006 12 1 0 -1.375166 -0.892401 -1.527502 13 1 0 0.221894 -0.586472 -2.325495 14 6 0 -0.376038 -0.492230 1.463695 15 1 0 -1.369397 -0.902874 1.556860 16 1 0 0.229508 -0.599042 2.352702 17 16 0 0.465893 -2.084858 -0.004386 18 8 0 1.896852 -2.133062 -0.005864 19 8 0 -0.442654 -3.194758 -0.002028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383059 0.000000 3 C 2.423308 1.426090 0.000000 4 C 2.776530 2.422792 1.382145 0.000000 5 C 2.406674 2.803869 2.431592 1.414131 0.000000 6 C 1.414089 2.432207 2.804103 2.406959 1.366115 7 H 1.093545 2.168652 3.431926 3.869218 3.375557 8 H 3.869250 3.431304 2.167601 1.093578 2.149026 9 H 3.408264 3.885308 3.388338 2.140698 1.082444 10 H 2.140693 3.389040 3.885449 3.408430 2.152338 11 C 3.738543 2.485739 1.434524 2.438957 3.742498 12 H 4.296568 3.014896 2.163213 3.140753 4.408028 13 H 4.490463 3.353362 2.134919 2.672578 4.054063 14 C 2.435325 1.430489 2.483387 3.734877 4.233411 15 H 3.149321 2.165254 3.012533 4.295309 4.867557 16 H 2.683102 2.137270 3.350195 4.489514 4.783735 17 S 4.252508 2.980371 2.968801 4.236419 5.243199 18 O 4.660119 3.622453 3.612180 4.645010 5.536121 19 O 5.313497 3.994481 3.986642 5.301255 6.379774 6 7 8 9 10 6 C 0.000000 7 H 2.148808 0.000000 8 H 3.375888 4.961263 0.000000 9 H 2.152343 4.290171 2.416138 0.000000 10 H 1.082328 2.415984 4.290402 2.533469 0.000000 11 C 4.237629 4.647584 2.693468 4.579016 5.319152 12 H 4.864364 5.137280 3.321410 5.224287 5.927783 13 H 4.779449 5.452593 2.542207 4.724176 5.848019 14 C 3.738669 2.690872 4.644209 5.315052 4.575351 15 H 4.415571 3.333448 5.133869 5.931034 5.233960 16 H 4.063241 2.558560 5.449565 5.852688 4.736173 17 S 5.249679 4.764845 4.739111 6.220957 6.230903 18 O 5.542357 5.125668 5.101007 6.441759 6.451507 19 O 6.384900 5.744094 5.723813 7.361361 7.369420 11 12 13 14 15 11 C 0.000000 12 H 1.080599 0.000000 13 H 1.082658 1.811349 0.000000 14 C 2.889707 3.178939 3.837234 0.000000 15 H 3.170447 3.084385 4.207731 1.078921 0.000000 16 H 3.827951 4.209159 4.678220 1.080939 1.811678 17 S 2.290000 2.670455 2.773489 2.323913 2.683816 18 O 3.137992 3.815851 3.252401 3.165117 3.824115 19 O 3.050198 2.915047 3.555739 3.075132 2.922622 16 17 18 19 16 H 0.000000 17 S 2.796318 0.000000 18 O 3.270488 1.431772 0.000000 19 O 3.568515 1.434343 2.569144 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962437 1.385994 -0.006276 2 6 0 0.793276 0.718736 -0.323582 3 6 0 0.785028 -0.707320 -0.329024 4 6 0 1.945931 -1.390457 -0.019259 5 6 0 3.145793 -0.693504 0.253418 6 6 0 3.153953 0.672571 0.260120 7 1 0 2.012428 2.477929 0.025646 8 1 0 1.982856 -2.483192 0.002609 9 1 0 4.030855 -1.283428 0.454263 10 1 0 4.045782 1.249966 0.466731 11 6 0 -0.430322 -1.431228 -0.567230 12 1 0 -0.771517 -1.526711 -1.588094 13 1 0 -0.554823 -2.332472 0.019631 14 6 0 -0.408706 1.458381 -0.556954 15 1 0 -0.765701 1.557617 -1.570255 16 1 0 -0.542632 2.345660 0.045730 17 16 0 -2.051524 -0.003978 0.193534 18 8 0 -2.175390 -0.010632 1.619922 19 8 0 -3.111761 0.008036 -0.772432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2863697 0.6117241 0.5568563 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 333.3784268357 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000656 -0.007166 -0.000086 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157500262872E-01 A.U. after 19 cycles NFock= 18 Conv=0.59D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005825602 0.026583668 0.006021804 2 6 -0.000874399 -0.007138351 -0.005785522 3 6 -0.001151736 -0.009234627 0.005830666 4 6 0.005824248 0.026653986 -0.006463902 5 6 -0.001384665 -0.009791637 -0.029937396 6 6 -0.001369472 -0.009968831 0.029888372 7 1 -0.000637118 -0.002840923 -0.001848238 8 1 -0.000603956 -0.002721193 0.001836043 9 1 0.000752106 0.004863103 0.000246649 10 1 0.000769424 0.004915341 -0.000226519 11 6 0.021764460 -0.049577847 0.023144827 12 1 -0.000298163 -0.003344991 0.001788679 13 1 -0.001309762 -0.002931137 -0.002460160 14 6 0.021590540 -0.051629526 -0.024039135 15 1 -0.000646079 -0.003040924 -0.001659061 16 1 -0.001303569 -0.002377682 0.002845077 17 16 -0.045585845 0.087855355 0.001508238 18 8 -0.011483255 -0.002281124 -0.000338365 19 8 0.010121639 0.006007340 -0.000352057 ------------------------------------------------------------------- Cartesian Forces: Max 0.087855355 RMS 0.019258161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058225296 RMS 0.009629523 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -8.17D-04 DEPred=-1.06D-03 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 9.27D-01 DXNew= 1.2000D+00 2.7823D+00 Trust test= 7.72D-01 RLast= 9.27D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00912 0.01222 0.01649 0.02059 Eigenvalues --- 0.02099 0.02108 0.02115 0.02137 0.02137 Eigenvalues --- 0.02310 0.03062 0.04285 0.04990 0.05603 Eigenvalues --- 0.06042 0.06229 0.06580 0.07725 0.09087 Eigenvalues --- 0.10297 0.11871 0.12778 0.15995 0.16000 Eigenvalues --- 0.16074 0.17259 0.21989 0.22181 0.22815 Eigenvalues --- 0.24463 0.27738 0.31725 0.32348 0.32605 Eigenvalues --- 0.32606 0.32609 0.34878 0.34922 0.34993 Eigenvalues --- 0.35004 0.40962 0.41646 0.45488 0.46112 Eigenvalues --- 0.47226 0.74999 0.97524 1.484651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.96049134D-03 EMin= 8.48805147D-04 Quartic linear search produced a step of 0.08529. Iteration 1 RMS(Cart)= 0.07954530 RMS(Int)= 0.00347985 Iteration 2 RMS(Cart)= 0.00391462 RMS(Int)= 0.00131464 Iteration 3 RMS(Cart)= 0.00001609 RMS(Int)= 0.00131460 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00131460 Iteration 1 RMS(Cart)= 0.00004255 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.02015 -0.00061 0.18577 0.18518 2.79878 R2 2.67224 -0.00568 0.00106 -0.05457 -0.05351 2.61873 R3 2.06650 -0.00198 0.00027 0.01229 0.01256 2.07906 R4 2.69492 0.00744 0.00023 -0.04732 -0.04752 2.64740 R5 2.70323 0.01347 -0.00139 0.05205 0.05039 2.75362 R6 2.61188 0.02058 -0.00069 0.17976 0.17907 2.79095 R7 2.71086 0.01187 -0.00127 0.04835 0.04694 2.75779 R8 2.67232 -0.00567 0.00106 -0.05531 -0.05427 2.61805 R9 2.06656 -0.00196 0.00027 0.01192 0.01219 2.07875 R10 2.58158 0.02702 -0.00116 0.12021 0.11903 2.70061 R11 2.04552 0.00401 -0.00037 -0.00490 -0.00527 2.04026 R12 2.04530 0.00407 -0.00038 -0.00522 -0.00560 2.03970 R13 2.04204 0.00133 -0.00004 -0.00062 -0.00067 2.04137 R14 2.04593 0.00156 0.00011 0.00674 0.00684 2.05277 R15 4.32747 -0.05823 0.00000 0.00000 0.00000 4.32747 R16 2.03887 0.00161 -0.00007 -0.00130 -0.00138 2.03749 R17 2.04268 0.00184 0.00007 0.00563 0.00570 2.04838 R18 4.39156 -0.05815 0.00000 0.00000 0.00000 4.39156 R19 2.70566 -0.01140 0.00064 0.01842 0.01906 2.72471 R20 2.71052 -0.01106 0.00079 0.02084 0.02163 2.73214 A1 2.10843 0.00023 -0.00078 -0.03559 -0.03593 2.07251 A2 2.12596 -0.00304 0.00144 -0.01896 -0.01774 2.10822 A3 2.04851 0.00281 -0.00068 0.05443 0.05351 2.10202 A4 2.08083 -0.00076 0.00039 0.01080 0.01032 2.09115 A5 2.09241 0.00501 0.00277 0.04227 0.04342 2.13583 A6 2.10780 -0.00432 -0.00326 -0.04775 -0.05168 2.05612 A7 2.08120 -0.00073 0.00042 0.01067 0.01009 2.09129 A8 2.10616 -0.00391 -0.00337 -0.04931 -0.05326 2.05290 A9 2.09370 0.00456 0.00286 0.04404 0.04518 2.13888 A10 2.10864 0.00012 -0.00077 -0.03399 -0.03434 2.07430 A11 2.12553 -0.00286 0.00141 -0.02075 -0.01955 2.10599 A12 2.04875 0.00274 -0.00065 0.05462 0.05374 2.10249 A13 2.09307 0.00051 0.00034 0.02546 0.02616 2.11923 A14 2.04985 0.00268 -0.00114 0.04774 0.04633 2.09618 A15 2.14026 -0.00318 0.00080 -0.07313 -0.07259 2.06767 A16 2.09271 0.00061 0.00033 0.02407 0.02477 2.11748 A17 2.05005 0.00263 -0.00113 0.04879 0.04738 2.09743 A18 2.14042 -0.00324 0.00080 -0.07280 -0.07226 2.06817 A19 2.05892 0.00348 0.00062 0.00613 0.00784 2.06676 A20 2.01251 0.00169 -0.00097 -0.07011 -0.07317 1.93935 A21 1.80298 -0.00676 -0.00029 0.06092 0.06106 1.86404 A22 1.98474 -0.00152 0.00026 0.02984 0.03007 2.01482 A23 1.71670 -0.00188 -0.00164 -0.04441 -0.04677 1.66993 A24 1.83106 0.00352 0.00212 0.03514 0.03973 1.87079 A25 2.07009 0.00311 0.00078 0.00637 0.00858 2.07866 A26 2.02369 0.00137 -0.00081 -0.06892 -0.07152 1.95217 A27 1.78845 -0.00687 -0.00028 0.05893 0.05911 1.84756 A28 1.99013 -0.00152 0.00031 0.04226 0.04285 2.03298 A29 1.69841 -0.00149 -0.00208 -0.05824 -0.06094 1.63748 A30 1.82232 0.00403 0.00200 0.03270 0.03718 1.85950 A31 1.35354 0.02181 -0.00490 -0.06530 -0.07257 1.28097 A32 1.97068 -0.00279 0.00172 0.03926 0.04230 2.01298 A33 1.88052 -0.00448 -0.00131 -0.07746 -0.08367 1.79684 A34 1.96688 -0.00253 0.00161 0.04044 0.04342 2.01030 A35 1.87526 -0.00442 -0.00146 -0.07590 -0.08244 1.79282 A36 2.22309 0.00082 0.00160 0.07348 0.07656 2.29965 D1 0.04280 0.00022 0.00123 -0.01998 -0.01935 0.02345 D2 3.11457 -0.00108 -0.00070 0.06438 0.06473 -3.10388 D3 -3.12501 0.00036 0.00044 -0.02477 -0.02478 3.13339 D4 -0.05324 -0.00094 -0.00149 0.05959 0.05930 0.00606 D5 -0.04193 -0.00026 -0.00120 0.02024 0.01976 -0.02216 D6 3.10298 -0.00012 -0.00113 0.00153 0.00015 3.10313 D7 3.12476 -0.00032 -0.00047 0.02582 0.02621 -3.13222 D8 -0.01351 -0.00018 -0.00040 0.00711 0.00660 -0.00692 D9 -0.00181 0.00002 -0.00006 -0.00068 -0.00072 -0.00253 D10 3.06978 -0.00092 -0.00181 0.09011 0.08516 -3.12825 D11 -3.07295 0.00095 0.00172 -0.08953 -0.08479 3.12544 D12 -0.00136 0.00001 -0.00003 0.00126 0.00109 -0.00027 D13 1.85335 0.00263 0.01700 -0.01823 -0.00110 1.85225 D14 -0.61397 -0.00113 0.01649 -0.00368 0.01187 -0.60210 D15 -2.58659 -0.00229 0.01463 -0.04875 -0.03389 -2.62048 D16 -1.35916 0.00146 0.01515 0.06991 0.08381 -1.27535 D17 2.45671 -0.00229 0.01464 0.08446 0.09678 2.55349 D18 0.48409 -0.00346 0.01277 0.03938 0.05102 0.53510 D19 -0.04030 -0.00025 -0.00116 0.02089 0.02032 -0.01998 D20 3.12659 -0.00037 -0.00040 0.02551 0.02558 -3.13101 D21 -3.11240 0.00103 0.00076 -0.06544 -0.06586 3.10492 D22 0.05449 0.00091 0.00152 -0.06081 -0.06059 -0.00611 D23 1.37813 -0.00163 -0.01489 -0.05535 -0.06900 1.30913 D24 -2.47884 0.00264 -0.01492 -0.08994 -0.10238 -2.58122 D25 -0.49181 0.00345 -0.01300 -0.04266 -0.05462 -0.54643 D26 -1.83397 -0.00280 -0.01672 0.03472 0.01784 -1.81613 D27 0.59226 0.00147 -0.01675 0.00013 -0.01554 0.57671 D28 2.57928 0.00229 -0.01483 0.04741 0.03222 2.61150 D29 0.04174 0.00026 0.00120 -0.02022 -0.01976 0.02198 D30 -3.10355 0.00013 0.00111 -0.00158 -0.00023 -3.10377 D31 -3.12407 0.00030 0.00049 -0.02564 -0.02605 3.13307 D32 0.01383 0.00017 0.00041 -0.00700 -0.00651 0.00732 D33 -0.00049 0.00000 -0.00002 -0.00017 -0.00018 -0.00068 D34 3.13760 -0.00014 -0.00010 0.01980 0.01934 -3.12624 D35 -3.13819 0.00013 0.00008 -0.02009 -0.01967 3.12533 D36 -0.00009 -0.00001 0.00000 -0.00012 -0.00014 -0.00024 D37 0.54375 0.00287 0.01455 0.04933 0.06245 0.60620 D38 -1.36933 -0.00267 0.01471 0.03274 0.04709 -1.32224 D39 2.36897 0.00480 0.01173 -0.03773 -0.02399 2.34498 D40 -1.57603 0.00196 0.01459 0.03974 0.05332 -1.52271 D41 2.79407 -0.00358 0.01475 0.02316 0.03797 2.83204 D42 0.24919 0.00389 0.01177 -0.04732 -0.03312 0.21608 D43 2.65853 0.00325 0.01425 0.01361 0.02748 2.68601 D44 0.74545 -0.00230 0.01441 -0.00298 0.01212 0.75758 D45 -1.79942 0.00517 0.01143 -0.07346 -0.05896 -1.85839 D46 -0.54287 -0.00280 -0.01452 -0.04717 -0.06003 -0.60290 D47 1.37466 0.00234 -0.01453 -0.03170 -0.04576 1.32890 D48 -2.37443 -0.00451 -0.01191 0.04121 0.02742 -2.34701 D49 1.57802 -0.00196 -0.01449 -0.04323 -0.05665 1.52137 D50 -2.78763 0.00318 -0.01450 -0.02776 -0.04238 -2.83001 D51 -0.25353 -0.00368 -0.01188 0.04515 0.03080 -0.22273 D52 -2.65997 -0.00300 -0.01432 -0.00969 -0.02351 -2.68348 D53 -0.74244 0.00214 -0.01433 0.00578 -0.00924 -0.75168 D54 1.79166 -0.00471 -0.01171 0.07869 0.06394 1.85560 Item Value Threshold Converged? Maximum Force 0.026481 0.000450 NO RMS Force 0.005305 0.000300 NO Maximum Displacement 0.310862 0.001800 NO RMS Displacement 0.079655 0.001200 NO Predicted change in Energy=-6.423350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076327 1.987671 1.455046 2 6 0 -0.134789 0.719869 0.719095 3 6 0 -0.133271 0.719169 -0.681849 4 6 0 0.075629 1.983111 -1.416735 5 6 0 0.243103 3.154991 -0.696996 6 6 0 0.243956 3.157976 0.732101 7 1 0 0.070591 2.008046 2.555032 8 1 0 0.069574 2.000164 -2.516614 9 1 0 0.362237 4.095470 -1.213685 10 1 0 0.363861 4.100070 1.245044 11 6 0 -0.362769 -0.553532 -1.358088 12 1 0 -1.367217 -0.950460 -1.379553 13 1 0 0.177359 -0.599489 -2.299445 14 6 0 -0.365367 -0.548020 1.399235 15 1 0 -1.357736 -0.969568 1.400341 16 1 0 0.188836 -0.614003 2.328465 17 16 0 0.497685 -2.187361 -0.003717 18 8 0 1.935320 -2.297563 -0.006784 19 8 0 -0.544840 -3.189079 -0.001905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481052 0.000000 3 C 2.493862 1.400945 0.000000 4 C 2.871784 2.490346 1.476905 0.000000 5 C 2.453922 2.842171 2.464776 1.385415 0.000000 6 C 1.385772 2.467384 2.844176 2.454819 1.429100 7 H 1.100190 2.252164 3.490009 3.971848 3.452670 8 H 3.971685 3.485790 2.246878 1.100028 2.162117 9 H 3.412724 3.921397 3.453663 2.141362 1.079658 10 H 2.142196 3.457026 3.923079 3.413159 2.163163 11 C 3.816312 2.447083 1.459361 2.574915 3.815398 12 H 4.330287 2.951814 2.190222 3.269408 4.462482 13 H 4.560680 3.309037 2.109968 2.731182 4.082682 14 C 2.574478 1.457155 2.447560 3.811928 4.298455 15 H 3.287064 2.194059 2.947314 4.325363 4.896274 16 H 2.746676 2.115188 3.308034 4.558984 4.833392 17 S 4.442570 3.061775 3.050555 4.423527 5.393160 18 O 4.894490 3.730570 3.719604 4.875509 5.750682 19 O 5.413621 3.995981 3.988247 5.397988 6.430492 6 7 8 9 10 6 C 0.000000 7 H 2.162284 0.000000 8 H 3.453272 5.071652 0.000000 9 H 2.163092 4.318058 2.484669 0.000000 10 H 1.079365 2.485687 4.318134 2.458734 0.000000 11 C 4.302592 4.697019 2.837334 4.707409 5.381477 12 H 4.892260 5.128451 3.473249 5.336660 5.949201 13 H 4.828380 5.511496 2.610934 4.822416 5.889316 14 C 3.814545 2.838908 4.692152 5.377617 4.707472 15 H 4.477564 3.498516 5.118502 5.953658 5.356234 16 H 4.096247 2.634474 5.506622 5.895425 4.840136 17 S 5.401707 4.932651 4.902377 6.399714 6.411638 18 O 5.759303 5.345875 5.315140 6.693435 6.705689 19 O 6.437863 5.824671 5.799095 7.440151 7.450658 11 12 13 14 15 11 C 0.000000 12 H 1.080245 0.000000 13 H 1.086280 1.831693 0.000000 14 C 2.757330 2.981162 3.738641 0.000000 15 H 2.961752 2.779976 4.022672 1.078193 0.000000 16 H 3.728082 4.035331 4.627947 1.083957 1.838403 17 S 2.290000 2.626920 2.809682 2.323913 2.626212 18 O 3.185731 3.821771 3.351145 3.214180 3.819397 19 O 2.969595 2.754203 3.536415 2.995096 2.748332 16 17 18 19 16 H 0.000000 17 S 2.830179 0.000000 18 O 3.367190 1.441857 0.000000 19 O 3.549637 1.445787 2.635530 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066925 1.433798 0.015428 2 6 0 0.808091 0.705760 -0.265307 3 6 0 0.799877 -0.695153 -0.270061 4 6 0 2.047168 -1.437885 0.001714 5 6 0 3.212422 -0.725346 0.233755 6 6 0 3.222943 0.703697 0.241121 7 1 0 2.093410 2.533669 0.015665 8 1 0 2.058678 -2.537807 -0.008330 9 1 0 4.142580 -1.247723 0.399857 10 1 0 4.160136 1.210915 0.412661 11 6 0 -0.462565 -1.363377 -0.569145 12 1 0 -0.806233 -1.378463 -1.593154 13 1 0 -0.541858 -2.306706 -0.036373 14 6 0 -0.442291 1.393860 -0.559182 15 1 0 -0.811059 1.401431 -1.572322 16 1 0 -0.532394 2.321125 -0.005084 17 16 0 -2.132171 -0.003581 0.210258 18 8 0 -2.317835 -0.012024 1.640086 19 8 0 -3.077657 0.008115 -0.883460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2686014 0.5802163 0.5331535 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 330.1975062579 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000150 0.003900 0.000038 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.269029722011E-01 A.U. after 19 cycles NFock= 18 Conv=0.17D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607277 -0.018648767 -0.025112456 2 6 -0.003577489 0.015471448 0.017737226 3 6 -0.003965679 0.013351559 -0.015061556 4 6 0.000906801 -0.017626426 0.023671089 5 6 -0.002833985 -0.018724579 -0.002633674 6 6 -0.003010378 -0.019690499 0.002752855 7 1 -0.000330425 -0.004369578 -0.009630861 8 1 -0.000278408 -0.004013458 0.009354443 9 1 0.000754832 0.004016711 -0.002021812 10 1 0.000778215 0.004060343 0.002080189 11 6 0.030577053 -0.012597452 0.013603674 12 1 0.001504395 -0.002562788 0.002623222 13 1 -0.003812417 -0.006873639 -0.002251596 14 6 0.031189700 -0.013210156 -0.016819717 15 1 0.000970069 -0.001843825 -0.001745803 16 1 -0.004336453 -0.006083921 0.002846861 17 16 -0.044956823 0.087054018 0.001346087 18 8 -0.023917523 -0.004484095 -0.000386526 19 8 0.023731237 0.006775104 -0.000351642 ------------------------------------------------------------------- Cartesian Forces: Max 0.087054018 RMS 0.017537753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053075473 RMS 0.011513983 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 1.12D-02 DEPred=-6.42D-03 R=-1.74D+00 Trust test=-1.74D+00 RLast= 5.44D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78094. Iteration 1 RMS(Cart)= 0.06212152 RMS(Int)= 0.00210334 Iteration 2 RMS(Cart)= 0.00243206 RMS(Int)= 0.00022385 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00022383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022383 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79878 -0.04442 -0.14461 0.00000 -0.14462 2.65416 R2 2.61873 -0.01950 0.04179 0.00000 0.04180 2.66053 R3 2.07906 -0.00971 -0.00981 0.00000 -0.00981 2.06925 R4 2.64740 0.00064 0.03711 0.00000 0.03718 2.68458 R5 2.75362 -0.01828 -0.03935 0.00000 -0.03930 2.71432 R6 2.79095 -0.04210 -0.13984 0.00000 -0.13985 2.65110 R7 2.75779 -0.01790 -0.03665 0.00000 -0.03662 2.72117 R8 2.61805 -0.01907 0.04238 0.00000 0.04239 2.66044 R9 2.07875 -0.00941 -0.00952 0.00000 -0.00952 2.06923 R10 2.70061 -0.00717 -0.09295 0.00000 -0.09294 2.60767 R11 2.04026 0.00455 0.00411 0.00000 0.00411 2.04437 R12 2.03970 0.00462 0.00437 0.00000 0.00437 2.04408 R13 2.04137 -0.00051 0.00052 0.00000 0.00052 2.04189 R14 2.05277 0.00035 -0.00535 0.00000 -0.00535 2.04743 R15 4.32747 -0.05308 0.00000 0.00000 0.00000 4.32747 R16 2.03749 -0.00017 0.00107 0.00000 0.00107 2.03856 R17 2.04838 0.00059 -0.00445 0.00000 -0.00445 2.04393 R18 4.39156 -0.05235 0.00000 0.00000 0.00000 4.39156 R19 2.72471 -0.02350 -0.01488 0.00000 -0.01488 2.70983 R20 2.73214 -0.02181 -0.01689 0.00000 -0.01689 2.71525 A1 2.07251 0.00352 0.02806 0.00000 0.02797 2.10047 A2 2.10822 -0.00614 0.01385 0.00000 0.01389 2.12212 A3 2.10202 0.00262 -0.04179 0.00000 -0.04174 2.06028 A4 2.09115 0.00010 -0.00806 0.00000 -0.00790 2.08325 A5 2.13583 -0.00730 -0.03391 0.00000 -0.03360 2.10223 A6 2.05612 0.00724 0.04036 0.00000 0.04043 2.09655 A7 2.09129 0.00003 -0.00788 0.00000 -0.00770 2.08359 A8 2.05290 0.00750 0.04159 0.00000 0.04165 2.09455 A9 2.13888 -0.00749 -0.03528 0.00000 -0.03496 2.10392 A10 2.07430 0.00294 0.02682 0.00000 0.02673 2.10103 A11 2.10599 -0.00551 0.01526 0.00000 0.01531 2.12129 A12 2.10249 0.00258 -0.04197 0.00000 -0.04192 2.06057 A13 2.11923 -0.00356 -0.02043 0.00000 -0.02049 2.09874 A14 2.09618 0.00196 -0.03618 0.00000 -0.03614 2.06004 A15 2.06767 0.00161 0.05669 0.00000 0.05673 2.12440 A16 2.11748 -0.00307 -0.01934 0.00000 -0.01940 2.09807 A17 2.09743 0.00167 -0.03700 0.00000 -0.03696 2.06047 A18 2.06817 0.00141 0.05643 0.00000 0.05647 2.12464 A19 2.06676 0.00306 -0.00612 0.00000 -0.00629 2.06047 A20 1.93935 0.00912 0.05714 0.00000 0.05753 1.99688 A21 1.86404 -0.01926 -0.04768 0.00000 -0.04789 1.81615 A22 2.01482 -0.00372 -0.02349 0.00000 -0.02349 1.99132 A23 1.66993 0.00299 0.03652 0.00000 0.03668 1.70661 A24 1.87079 0.00441 -0.03103 0.00000 -0.03140 1.83938 A25 2.07866 0.00226 -0.00670 0.00000 -0.00693 2.07174 A26 1.95217 0.00818 0.05585 0.00000 0.05619 2.00836 A27 1.84756 -0.01902 -0.04616 0.00000 -0.04637 1.80120 A28 2.03298 -0.00396 -0.03346 0.00000 -0.03352 1.99946 A29 1.63748 0.00379 0.04759 0.00000 0.04772 1.68520 A30 1.85950 0.00527 -0.02903 0.00000 -0.02941 1.83009 A31 1.28097 0.02368 0.05667 0.00000 0.05702 1.33799 A32 2.01298 -0.00439 -0.03304 0.00000 -0.03326 1.97972 A33 1.79684 0.00171 0.06535 0.00000 0.06622 1.86306 A34 2.01030 -0.00427 -0.03391 0.00000 -0.03414 1.97616 A35 1.79282 0.00189 0.06438 0.00000 0.06529 1.85811 A36 2.29965 -0.00459 -0.05979 0.00000 -0.06008 2.23957 D1 0.02345 0.00082 0.01511 0.00000 0.01522 0.03867 D2 -3.10388 -0.00214 -0.05055 0.00000 -0.05075 3.12855 D3 3.13339 0.00115 0.01935 0.00000 0.01944 -3.13036 D4 0.00606 -0.00182 -0.04631 0.00000 -0.04654 -0.04048 D5 -0.02216 -0.00081 -0.01543 0.00000 -0.01557 -0.03773 D6 3.10313 -0.00007 -0.00012 0.00000 -0.00008 3.10306 D7 -3.13222 -0.00097 -0.02047 0.00000 -0.02062 3.13035 D8 -0.00692 -0.00023 -0.00515 0.00000 -0.00513 -0.01205 D9 -0.00253 0.00001 0.00056 0.00000 0.00056 -0.00197 D10 -3.12825 -0.00270 -0.06650 0.00000 -0.06599 3.08895 D11 3.12544 0.00273 0.06621 0.00000 0.06572 -3.09203 D12 -0.00027 0.00002 -0.00085 0.00000 -0.00083 -0.00110 D13 1.85225 0.00605 0.00086 0.00000 0.00086 1.85311 D14 -0.60210 -0.00119 -0.00927 0.00000 -0.00913 -0.61123 D15 -2.62048 -0.00056 0.02647 0.00000 0.02641 -2.59407 D16 -1.27535 0.00320 -0.06545 0.00000 -0.06524 -1.34059 D17 2.55349 -0.00404 -0.07558 0.00000 -0.07523 2.47825 D18 0.53510 -0.00342 -0.03984 0.00000 -0.03969 0.49542 D19 -0.01998 -0.00084 -0.01587 0.00000 -0.01597 -0.03596 D20 -3.13101 -0.00116 -0.01998 0.00000 -0.02007 3.13210 D21 3.10492 0.00215 0.05143 0.00000 0.05166 -3.12661 D22 -0.00611 0.00184 0.04732 0.00000 0.04756 0.04145 D23 1.30913 -0.00391 0.05389 0.00000 0.05368 1.36280 D24 -2.58122 0.00464 0.07995 0.00000 0.07958 -2.50163 D25 -0.54643 0.00352 0.04266 0.00000 0.04252 -0.50391 D26 -1.81613 -0.00677 -0.01393 0.00000 -0.01393 -1.83005 D27 0.57671 0.00177 0.01214 0.00000 0.01198 0.58869 D28 2.61150 0.00065 -0.02516 0.00000 -0.02508 2.58642 D29 0.02198 0.00079 0.01543 0.00000 0.01557 0.03755 D30 -3.10377 0.00006 0.00018 0.00000 0.00014 -3.10364 D31 3.13307 0.00096 0.02034 0.00000 0.02051 -3.12961 D32 0.00732 0.00023 0.00508 0.00000 0.00507 0.01239 D33 -0.00068 0.00000 0.00014 0.00000 0.00014 -0.00053 D34 -3.12624 -0.00073 -0.01510 0.00000 -0.01505 -3.14129 D35 3.12533 0.00072 0.01536 0.00000 0.01531 3.14063 D36 -0.00024 -0.00001 0.00011 0.00000 0.00012 -0.00012 D37 0.60620 -0.00075 -0.04877 0.00000 -0.04855 0.55765 D38 -1.32224 -0.00594 -0.03678 0.00000 -0.03671 -1.35895 D39 2.34498 0.00512 0.01874 0.00000 0.01841 2.36339 D40 -1.52271 0.00055 -0.04164 0.00000 -0.04148 -1.56419 D41 2.83204 -0.00464 -0.02965 0.00000 -0.02965 2.80239 D42 0.21608 0.00643 0.02586 0.00000 0.02547 0.24155 D43 2.68601 0.00211 -0.02146 0.00000 -0.02142 2.66460 D44 0.75758 -0.00308 -0.00947 0.00000 -0.00958 0.74800 D45 -1.85839 0.00799 0.04605 0.00000 0.04554 -1.81285 D46 -0.60290 0.00038 0.04688 0.00000 0.04662 -0.55629 D47 1.32890 0.00532 0.03574 0.00000 0.03565 1.36455 D48 -2.34701 -0.00512 -0.02141 0.00000 -0.02111 -2.36811 D49 1.52137 -0.00061 0.04424 0.00000 0.04407 1.56545 D50 -2.83001 0.00433 0.03310 0.00000 0.03310 -2.79691 D51 -0.22273 -0.00611 -0.02405 0.00000 -0.02365 -0.24638 D52 -2.68348 -0.00214 0.01836 0.00000 0.01830 -2.66519 D53 -0.75168 0.00280 0.00722 0.00000 0.00733 -0.74435 D54 1.85560 -0.00765 -0.04993 0.00000 -0.04943 1.80617 Item Value Threshold Converged? Maximum Force 0.044175 0.000450 NO RMS Force 0.009002 0.000300 NO Maximum Displacement 0.244656 0.001800 NO RMS Displacement 0.062267 0.001200 NO Predicted change in Energy=-2.673003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055224 1.923306 1.417071 2 6 0 -0.188809 0.723558 0.728790 3 6 0 -0.188146 0.722979 -0.691827 4 6 0 0.053834 1.921028 -1.380488 5 6 0 0.251065 3.121854 -0.672573 6 6 0 0.252108 3.123174 0.707347 7 1 0 0.073484 1.963387 2.511185 8 1 0 0.071189 1.959309 -2.474671 9 1 0 0.399087 4.029500 -1.242338 10 1 0 0.401056 4.031629 1.275284 11 6 0 -0.372089 -0.510570 -1.411594 12 1 0 -1.374392 -0.905368 -1.495563 13 1 0 0.212201 -0.590079 -2.320522 14 6 0 -0.374099 -0.504678 1.450058 15 1 0 -1.367962 -0.917763 1.523016 16 1 0 0.220670 -0.603021 2.348076 17 16 0 0.473130 -2.107129 -0.004220 18 8 0 1.905814 -2.168097 -0.006037 19 8 0 -0.464877 -3.195557 -0.002005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404521 0.000000 3 C 2.438742 1.420617 0.000000 4 C 2.797560 2.437593 1.402900 0.000000 5 C 2.416915 2.812317 2.438827 1.407845 0.000000 6 C 1.407890 2.439882 2.812907 2.417338 1.379921 7 H 1.095001 2.186985 3.444757 3.891953 3.392623 8 H 3.891941 3.443377 2.185017 1.094991 2.152075 9 H 3.409801 3.893612 3.403084 2.141014 1.081833 10 H 2.141198 3.404399 3.894079 3.410033 2.155072 11 C 3.756022 2.477481 1.439981 2.468815 3.758854 12 H 4.304490 3.001125 2.169029 3.168846 4.420174 13 H 4.506812 3.344362 2.130035 2.685964 4.061489 14 C 2.465870 1.436358 2.475761 3.752221 4.248308 15 H 3.179365 2.171436 2.998255 4.302391 4.874461 16 H 2.697494 2.132973 3.341619 4.505646 4.795825 17 S 4.294080 2.998043 2.986571 4.277379 5.276199 18 O 4.710573 3.645419 3.635010 4.694665 5.582655 19 O 5.337326 3.996216 3.988404 5.324351 6.393115 6 7 8 9 10 6 C 0.000000 7 H 2.151940 0.000000 8 H 3.393016 4.985859 0.000000 9 H 2.155064 4.296949 2.431431 0.000000 10 H 1.081679 2.431539 4.297149 2.517624 0.000000 11 C 4.252486 4.659099 2.725240 4.608210 5.333728 12 H 4.871084 5.136159 3.354807 5.249978 5.933275 13 H 4.791434 5.466702 2.557934 4.747412 5.858812 14 C 3.755671 2.723539 4.655428 5.329688 4.605377 15 H 4.429347 3.369759 5.131296 5.936754 5.261871 16 H 4.071549 2.575795 5.463220 5.863715 4.760610 17 S 5.283110 4.801675 4.774998 6.260722 6.271099 18 O 5.589384 5.173297 5.147376 6.496836 6.507126 19 O 6.398720 5.763737 5.742307 7.381484 7.390097 11 12 13 14 15 11 C 0.000000 12 H 1.080521 0.000000 13 H 1.083451 1.815831 0.000000 14 C 2.861659 3.136530 3.816846 0.000000 15 H 3.125621 3.018611 4.168582 1.078762 0.000000 16 H 3.807234 4.172433 4.668624 1.081600 1.817564 17 S 2.290000 2.661141 2.781148 2.323913 2.671453 18 O 3.148305 3.817450 3.273424 3.175717 3.823473 19 O 3.033926 2.881476 3.552812 3.059013 2.886104 16 17 18 19 16 H 0.000000 17 S 2.803457 0.000000 18 O 3.291051 1.433981 0.000000 19 O 3.565683 1.436850 2.583769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985438 1.396556 -0.001351 2 6 0 0.796562 0.715910 -0.311145 3 6 0 0.788344 -0.704674 -0.316412 4 6 0 1.968260 -1.400920 -0.014476 5 6 0 3.160786 -0.700465 0.248721 6 6 0 3.169436 0.679411 0.255562 7 1 0 2.030356 2.490352 0.023540 8 1 0 1.999715 -2.495359 0.000330 9 1 0 4.056300 -1.275840 0.442016 10 1 0 4.071800 1.241705 0.454549 11 6 0 -0.437624 -1.416849 -0.568114 12 1 0 -0.779457 -1.494745 -1.590175 13 1 0 -0.552700 -2.327572 0.007393 14 6 0 -0.416315 1.444712 -0.557927 15 1 0 -0.776016 1.523808 -1.571873 16 1 0 -0.541079 2.340958 0.034555 17 16 0 -2.068979 -0.003889 0.197605 18 8 0 -2.205426 -0.010904 1.625062 19 8 0 -3.106397 0.008008 -0.796457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2823705 0.6045138 0.5514626 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 332.6400015120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000782 0.000005 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000126 -0.003118 -0.000032 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146977656472E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003970143 0.014385415 -0.002799873 2 6 -0.000571562 0.000314218 0.000449406 3 6 -0.000926570 -0.001927259 0.000301994 4 6 0.004082117 0.014847296 0.002054503 5 6 -0.001851484 -0.012555917 -0.023013526 6 6 -0.001886303 -0.012893616 0.022995721 7 1 -0.000645478 -0.003267715 -0.003671191 8 1 -0.000603396 -0.003091720 0.003593949 9 1 0.000750960 0.004627741 -0.000221252 10 1 0.000769035 0.004676376 0.000249989 11 6 0.023839587 -0.040960429 0.021677262 12 1 0.000119580 -0.003204041 0.002042367 13 1 -0.001902112 -0.003691395 -0.002411159 14 6 0.023823842 -0.042658202 -0.023124976 15 1 -0.000250942 -0.002811116 -0.001751826 16 1 -0.002012110 -0.003084632 0.002855705 17 16 -0.045590288 0.087644843 0.001470521 18 8 -0.014269436 -0.002903065 -0.000347669 19 8 0.013154416 0.006553218 -0.000349944 ------------------------------------------------------------------- Cartesian Forces: Max 0.087644843 RMS 0.017699870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057294193 RMS 0.008932091 Search for a local minimum. Step number 18 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 17 16 18 ITU= 0 -1 1 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01216 0.01305 0.01646 0.02084 Eigenvalues --- 0.02100 0.02107 0.02125 0.02137 0.02143 Eigenvalues --- 0.03017 0.03951 0.04849 0.05290 0.05987 Eigenvalues --- 0.06243 0.06323 0.07563 0.07793 0.10294 Eigenvalues --- 0.10552 0.11972 0.12947 0.15994 0.16000 Eigenvalues --- 0.16066 0.21356 0.21992 0.22153 0.22760 Eigenvalues --- 0.24528 0.28528 0.31664 0.32409 0.32605 Eigenvalues --- 0.32606 0.32608 0.34879 0.34979 0.34994 Eigenvalues --- 0.35845 0.41699 0.42236 0.45603 0.46110 Eigenvalues --- 0.61409 0.73909 0.97544 1.238761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13880598D-03 EMin= 8.45508215D-04 Quartic linear search produced a step of -0.01718. Iteration 1 RMS(Cart)= 0.04564057 RMS(Int)= 0.00102358 Iteration 2 RMS(Cart)= 0.00127347 RMS(Int)= 0.00017018 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00017018 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65416 0.00235 -0.00070 0.01261 0.01190 2.66606 R2 2.66053 -0.00972 0.00020 -0.01735 -0.01714 2.64339 R3 2.06925 -0.00380 -0.00005 -0.00087 -0.00091 2.06834 R4 2.68458 0.00496 0.00018 -0.00210 -0.00187 2.68271 R5 2.71432 0.00579 -0.00019 -0.00278 -0.00293 2.71139 R6 2.65110 0.00339 -0.00067 0.01262 0.01193 2.66303 R7 2.72117 0.00469 -0.00018 -0.00320 -0.00334 2.71783 R8 2.66044 -0.00964 0.00020 -0.01730 -0.01708 2.64336 R9 2.06923 -0.00371 -0.00005 -0.00093 -0.00098 2.06825 R10 2.60767 0.01799 -0.00045 0.01073 0.01031 2.61798 R11 2.04437 0.00410 0.00002 0.00108 0.00110 2.04547 R12 2.04408 0.00416 0.00002 0.00115 0.00117 2.04525 R13 2.04189 0.00090 0.00000 -0.00079 -0.00079 2.04110 R14 2.04743 0.00127 -0.00003 0.00100 0.00098 2.04840 R15 4.32747 -0.05729 0.00000 0.00000 0.00000 4.32747 R16 2.03856 0.00119 0.00001 -0.00052 -0.00052 2.03805 R17 2.04393 0.00155 -0.00002 0.00127 0.00124 2.04517 R18 4.39156 -0.05709 0.00000 0.00000 0.00000 4.39156 R19 2.70983 -0.01413 -0.00007 -0.00349 -0.00356 2.70627 R20 2.71525 -0.01355 -0.00008 -0.00209 -0.00217 2.71308 A1 2.10047 0.00101 0.00014 0.00220 0.00230 2.10278 A2 2.12212 -0.00381 0.00007 -0.00683 -0.00675 2.11537 A3 2.06028 0.00280 -0.00020 0.00464 0.00445 2.06473 A4 2.08325 -0.00039 -0.00004 -0.00302 -0.00305 2.08020 A5 2.10223 0.00192 -0.00017 -0.00077 -0.00082 2.10141 A6 2.09655 -0.00160 0.00019 0.00256 0.00229 2.09884 A7 2.08359 -0.00040 -0.00004 -0.00318 -0.00321 2.08038 A8 2.09455 -0.00121 0.00020 0.00280 0.00253 2.09708 A9 2.10392 0.00155 -0.00018 -0.00085 -0.00091 2.10301 A10 2.10103 0.00076 0.00013 0.00228 0.00238 2.10341 A11 2.12129 -0.00350 0.00007 -0.00683 -0.00674 2.11455 A12 2.06057 0.00275 -0.00020 0.00456 0.00438 2.06495 A13 2.09874 -0.00061 -0.00010 0.00057 0.00047 2.09921 A14 2.06004 0.00263 -0.00018 0.00807 0.00789 2.06794 A15 2.12440 -0.00203 0.00027 -0.00864 -0.00837 2.11603 A16 2.09807 -0.00039 -0.00009 0.00059 0.00049 2.09856 A17 2.06047 0.00252 -0.00018 0.00805 0.00787 2.06834 A18 2.12464 -0.00213 0.00027 -0.00863 -0.00836 2.11628 A19 2.06047 0.00340 -0.00003 0.01237 0.01165 2.07212 A20 1.99688 0.00322 0.00027 0.01381 0.01427 2.01115 A21 1.81615 -0.00946 -0.00023 -0.02697 -0.02755 1.78860 A22 1.99132 -0.00199 -0.00011 -0.00420 -0.00439 1.98694 A23 1.70661 -0.00081 0.00017 -0.02400 -0.02357 1.68304 A24 1.83938 0.00380 -0.00014 0.01981 0.01993 1.85931 A25 2.07174 0.00296 -0.00003 0.01098 0.01029 2.08203 A26 2.00836 0.00276 0.00026 0.01182 0.01231 2.02067 A27 1.80120 -0.00948 -0.00022 -0.02666 -0.02724 1.77396 A28 1.99946 -0.00204 -0.00016 -0.00455 -0.00472 1.99473 A29 1.68520 -0.00033 0.00023 -0.02344 -0.02296 1.66224 A30 1.83009 0.00438 -0.00013 0.02266 0.02277 1.85286 A31 1.33799 0.02180 0.00027 0.00220 0.00185 1.33984 A32 1.97972 -0.00302 -0.00016 0.01456 0.01437 1.99409 A33 1.86306 -0.00313 0.00030 -0.01382 -0.01335 1.84971 A34 1.97616 -0.00280 -0.00016 0.01515 0.01496 1.99112 A35 1.85811 -0.00305 0.00029 -0.01386 -0.01339 1.84472 A36 2.23957 -0.00040 -0.00028 -0.00284 -0.00315 2.23642 D1 0.03867 0.00031 0.00007 0.00858 0.00863 0.04730 D2 3.12855 -0.00127 -0.00024 -0.01872 -0.01892 3.10964 D3 -3.13036 0.00051 0.00009 0.00910 0.00917 -3.12118 D4 -0.04048 -0.00108 -0.00022 -0.01819 -0.01837 -0.05885 D5 -0.03773 -0.00033 -0.00007 -0.00877 -0.00884 -0.04656 D6 3.10306 -0.00009 0.00000 -0.00386 -0.00384 3.09922 D7 3.13035 -0.00041 -0.00010 -0.00910 -0.00919 3.12115 D8 -0.01205 -0.00017 -0.00003 -0.00419 -0.00420 -0.01625 D9 -0.00197 0.00002 0.00000 0.00005 0.00005 -0.00192 D10 3.08895 -0.00146 -0.00033 -0.02775 -0.02806 3.06090 D11 -3.09203 0.00149 0.00033 0.02735 0.02765 -3.06438 D12 -0.00110 0.00001 0.00000 -0.00045 -0.00046 -0.00156 D13 1.85311 0.00343 0.00000 0.10639 0.10660 1.95971 D14 -0.61123 -0.00110 -0.00005 0.08182 0.08170 -0.52953 D15 -2.59407 -0.00180 0.00013 0.06562 0.06573 -2.52834 D16 -1.34059 0.00187 -0.00032 0.07872 0.07860 -1.26199 D17 2.47825 -0.00266 -0.00037 0.05415 0.05370 2.53195 D18 0.49542 -0.00336 -0.00019 0.03795 0.03773 0.53315 D19 -0.03596 -0.00034 -0.00007 -0.00862 -0.00867 -0.04463 D20 3.13210 -0.00052 -0.00009 -0.00919 -0.00926 3.12285 D21 -3.12661 0.00124 0.00024 0.01923 0.01943 -3.10718 D22 0.04145 0.00106 0.00022 0.01866 0.01885 0.06030 D23 1.36280 -0.00216 0.00026 -0.07884 -0.07880 1.28400 D24 -2.50163 0.00307 0.00039 -0.05186 -0.05136 -2.55299 D25 -0.50391 0.00337 0.00021 -0.03797 -0.03774 -0.54165 D26 -1.83005 -0.00372 -0.00007 -0.10704 -0.10734 -1.93740 D27 0.58869 0.00150 0.00006 -0.08006 -0.07990 0.50880 D28 2.58642 0.00181 -0.00012 -0.06617 -0.06628 2.52014 D29 0.03755 0.00032 0.00007 0.00873 0.00880 0.04635 D30 -3.10364 0.00009 0.00000 0.00397 0.00395 -3.09968 D31 -3.12961 0.00040 0.00010 0.00911 0.00920 -3.12040 D32 0.01239 0.00017 0.00002 0.00435 0.00435 0.01675 D33 -0.00053 0.00000 0.00000 0.00004 0.00004 -0.00049 D34 -3.14129 -0.00025 -0.00007 -0.00506 -0.00510 3.13679 D35 3.14063 0.00024 0.00007 0.00499 0.00503 -3.13752 D36 -0.00012 -0.00001 0.00000 -0.00011 -0.00011 -0.00023 D37 0.55765 0.00203 -0.00024 0.04273 0.04257 0.60022 D38 -1.35895 -0.00338 -0.00018 0.02672 0.02672 -1.33223 D39 2.36339 0.00484 0.00010 0.03099 0.03120 2.39459 D40 -1.56419 0.00164 -0.00020 0.04694 0.04644 -1.51776 D41 2.80239 -0.00376 -0.00014 0.03093 0.03059 2.83298 D42 0.24155 0.00446 0.00013 0.03520 0.03507 0.27662 D43 2.66460 0.00296 -0.00010 0.05473 0.05453 2.71913 D44 0.74800 -0.00245 -0.00004 0.03872 0.03868 0.78668 D45 -1.81285 0.00577 0.00023 0.04300 0.04317 -1.76968 D46 -0.55629 -0.00204 0.00023 -0.04304 -0.04290 -0.59919 D47 1.36455 0.00299 0.00017 -0.02777 -0.02778 1.33677 D48 -2.36811 -0.00462 -0.00011 -0.03136 -0.03158 -2.39970 D49 1.56545 -0.00165 0.00022 -0.04689 -0.04639 1.51906 D50 -2.79691 0.00338 0.00016 -0.03162 -0.03127 -2.82817 D51 -0.24638 -0.00422 -0.00012 -0.03521 -0.03507 -0.28145 D52 -2.66519 -0.00277 0.00009 -0.05410 -0.05392 -2.71911 D53 -0.74435 0.00226 0.00003 -0.03883 -0.03880 -0.78315 D54 1.80617 -0.00535 -0.00025 -0.04242 -0.04261 1.76356 Item Value Threshold Converged? Maximum Force 0.017460 0.000450 NO RMS Force 0.004161 0.000300 NO Maximum Displacement 0.186335 0.001800 NO RMS Displacement 0.045967 0.001200 NO Predicted change in Energy=-1.723897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057572 1.919545 1.415808 2 6 0 -0.225044 0.720482 0.728219 3 6 0 -0.224530 0.719886 -0.691411 4 6 0 0.055929 1.917431 -1.379244 5 6 0 0.278322 3.105535 -0.675253 6 6 0 0.279468 3.106757 0.710122 7 1 0 0.084633 1.953173 2.509474 8 1 0 0.081957 1.949462 -2.472938 9 1 0 0.451939 4.013989 -1.237561 10 1 0 0.454182 4.015929 1.270702 11 6 0 -0.411371 -0.509852 -1.413412 12 1 0 -1.397306 -0.949969 -1.442646 13 1 0 0.128703 -0.582121 -2.350475 14 6 0 -0.413684 -0.504190 1.451584 15 1 0 -1.390550 -0.960824 1.470345 16 1 0 0.136916 -0.592509 2.379120 17 16 0 0.518550 -2.057124 -0.004407 18 8 0 1.950591 -2.069492 -0.007039 19 8 0 -0.377788 -3.178645 -0.002001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410817 0.000000 3 C 2.441134 1.419630 0.000000 4 C 2.795054 2.439883 1.409214 0.000000 5 C 2.414091 2.812754 2.438122 1.398804 0.000000 6 C 1.398822 2.439091 2.813443 2.414522 1.385375 7 H 1.094517 2.188218 3.444161 3.888988 3.392335 8 H 3.888938 3.442680 2.186236 1.094472 2.146331 9 H 3.403320 3.894840 3.406905 2.138329 1.082415 10 H 2.138500 3.408168 3.895438 3.403603 2.155570 11 C 3.758506 2.476898 1.438212 2.472092 3.753875 12 H 4.303667 2.979473 2.174437 3.215259 4.454630 13 H 4.521978 3.361587 2.138338 2.682601 4.053093 14 C 2.469384 1.434805 2.475191 3.754780 4.246460 15 H 3.224370 2.176223 2.976168 4.300792 4.891216 16 H 2.691595 2.140195 3.358747 4.520139 4.798407 17 S 4.247754 2.967283 2.955661 4.230991 5.211601 18 O 4.639012 3.613578 3.602798 4.622580 5.479407 19 O 5.309544 3.969854 3.961984 5.296687 6.354106 6 7 8 9 10 6 C 0.000000 7 H 2.146249 0.000000 8 H 3.392670 4.982414 0.000000 9 H 2.155524 4.292103 2.434197 0.000000 10 H 1.082298 2.434355 4.292281 2.508264 0.000000 11 C 4.250473 4.658492 2.722902 4.608835 5.332574 12 H 4.889070 5.122854 3.414150 5.301193 5.954024 13 H 4.795602 5.481675 2.534975 4.739967 5.861819 14 C 3.750888 2.721412 4.654884 5.328672 4.606233 15 H 4.462299 3.427438 5.117374 5.956197 5.311399 16 H 4.060843 2.549554 5.477874 5.865104 4.750469 17 S 5.218561 4.752932 4.726203 6.195443 6.205805 18 O 5.486395 5.098673 5.071927 6.385052 6.395640 19 O 6.359668 5.732093 5.710900 7.345000 7.353491 11 12 13 14 15 11 C 0.000000 12 H 1.080105 0.000000 13 H 1.083969 1.813331 0.000000 14 C 2.865003 3.089142 3.841342 0.000000 15 H 3.078672 2.913019 4.129190 1.078487 0.000000 16 H 3.832851 4.133704 4.729613 1.082258 1.815126 17 S 2.290000 2.639097 2.798509 2.323913 2.649798 18 O 3.160574 3.810868 3.320127 3.188659 3.817726 19 O 3.019216 2.842863 3.537485 3.044159 2.848196 16 17 18 19 16 H 0.000000 17 S 2.823462 0.000000 18 O 3.341354 1.432096 0.000000 19 O 3.552851 1.435701 2.579068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967405 1.395209 -0.002342 2 6 0 0.782824 0.715901 -0.356903 3 6 0 0.774365 -0.703689 -0.363481 4 6 0 1.949963 -1.399746 -0.017999 5 6 0 3.127160 -0.703693 0.275889 6 6 0 3.135960 0.681631 0.283991 7 1 0 2.005454 2.488524 0.032045 8 1 0 1.974407 -2.493716 0.004392 9 1 0 4.020996 -1.272057 0.498696 10 1 0 4.036646 1.236114 0.513516 11 6 0 -0.446543 -1.417675 -0.624361 12 1 0 -0.829324 -1.439778 -1.634122 13 1 0 -0.554955 -2.356802 -0.094006 14 6 0 -0.424946 1.447220 -0.612103 15 1 0 -0.824474 1.473165 -1.613521 16 1 0 -0.539697 2.372684 -0.062893 17 16 0 -2.036985 -0.004061 0.221977 18 8 0 -2.131790 -0.013273 1.650902 19 8 0 -3.105013 0.009009 -0.737388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2486359 0.6147091 0.5619557 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 333.2216468101 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000426 -0.002736 0.000023 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117512793710E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003479639 0.011509427 -0.001275077 2 6 -0.000046435 -0.001914011 0.002196366 3 6 -0.000356209 -0.003788768 -0.001562650 4 6 0.003603700 0.011912755 0.000585547 5 6 -0.001512881 -0.009730146 -0.021706885 6 6 -0.001536589 -0.010056533 0.021697605 7 1 -0.000892939 -0.003208846 -0.003144273 8 1 -0.000850035 -0.003042932 0.003046727 9 1 0.000780145 0.004419228 -0.000400227 10 1 0.000794038 0.004455952 0.000418440 11 6 0.024371016 -0.034723896 0.022689176 12 1 -0.000066494 -0.002884509 0.002046509 13 1 -0.001880671 -0.003084696 -0.001483276 14 6 0.024382721 -0.036107771 -0.023981420 15 1 -0.000368362 -0.002608244 -0.001799723 16 1 -0.002030305 -0.002634402 0.001904538 17 16 -0.047490929 0.078514385 0.001393770 18 8 -0.012077924 -0.002601431 -0.000310701 19 8 0.011698513 0.005574437 -0.000314448 ------------------------------------------------------------------- Cartesian Forces: Max 0.078514385 RMS 0.016294239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053378834 RMS 0.008186927 Search for a local minimum. Step number 19 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 17 16 18 19 DE= -2.95D-03 DEPred=-1.72D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 1.0091D+00 9.6705D-01 Trust test= 1.71D+00 RLast= 3.22D-01 DXMaxT set to 9.67D-01 ITU= 1 0 -1 1 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.01246 0.01376 0.01651 0.02083 Eigenvalues --- 0.02100 0.02106 0.02126 0.02137 0.02146 Eigenvalues --- 0.03016 0.03773 0.04462 0.04880 0.05952 Eigenvalues --- 0.06211 0.06371 0.07512 0.07678 0.09112 Eigenvalues --- 0.10166 0.10557 0.12990 0.15495 0.15995 Eigenvalues --- 0.16000 0.16296 0.21986 0.22216 0.22503 Eigenvalues --- 0.24436 0.28457 0.31602 0.32099 0.32604 Eigenvalues --- 0.32608 0.32768 0.34788 0.34879 0.34994 Eigenvalues --- 0.35167 0.39376 0.41684 0.46095 0.49292 Eigenvalues --- 0.53981 0.74959 0.97451 0.989301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.40005789D-03 EMin= 3.90543448D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05236713 RMS(Int)= 0.00200595 Iteration 2 RMS(Cart)= 0.00186402 RMS(Int)= 0.00114743 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00114742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114742 Iteration 1 RMS(Cart)= 0.00005594 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66606 0.00236 0.02380 0.01866 0.04240 2.70845 R2 2.64339 -0.00660 -0.03427 -0.02154 -0.05575 2.58764 R3 2.06834 -0.00326 -0.00183 -0.00762 -0.00945 2.05889 R4 2.68271 0.00413 -0.00373 0.00485 0.00155 2.68426 R5 2.71139 0.00231 -0.00587 -0.01158 -0.01713 2.69425 R6 2.66303 0.00332 0.02387 0.02067 0.04447 2.70750 R7 2.71783 0.00130 -0.00669 -0.01510 -0.02150 2.69632 R8 2.64336 -0.00653 -0.03417 -0.02127 -0.05537 2.58798 R9 2.06825 -0.00315 -0.00196 -0.00726 -0.00922 2.05903 R10 2.61798 0.01850 0.02062 0.05432 0.07506 2.69304 R11 2.04547 0.00404 0.00220 0.01389 0.01609 2.06155 R12 2.04525 0.00409 0.00234 0.01402 0.01636 2.06161 R13 2.04110 0.00118 -0.00158 0.00805 0.00647 2.04757 R14 2.04840 0.00055 0.00196 -0.00289 -0.00093 2.04747 R15 4.32747 -0.05338 0.00000 0.00000 0.00000 4.32747 R16 2.03805 0.00141 -0.00104 0.00861 0.00757 2.04562 R17 2.04517 0.00081 0.00249 -0.00170 0.00079 2.04596 R18 4.39156 -0.05328 0.00000 0.00000 0.00000 4.39156 R19 2.70627 -0.01205 -0.00712 -0.01325 -0.02037 2.68590 R20 2.71308 -0.01166 -0.00434 -0.01329 -0.01764 2.69545 A1 2.10278 0.00073 0.00461 0.01023 0.01460 2.11738 A2 2.11537 -0.00370 -0.01349 -0.04001 -0.05338 2.06199 A3 2.06473 0.00296 0.00891 0.02977 0.03879 2.10353 A4 2.08020 0.00021 -0.00610 -0.00388 -0.00980 2.07040 A5 2.10141 0.00165 -0.00164 -0.02478 -0.02566 2.07575 A6 2.09884 -0.00195 0.00459 0.03206 0.03506 2.13390 A7 2.08038 0.00026 -0.00643 -0.00284 -0.00907 2.07131 A8 2.09708 -0.00168 0.00506 0.03288 0.03630 2.13339 A9 2.10301 0.00133 -0.00182 -0.02666 -0.02772 2.07529 A10 2.10341 0.00047 0.00475 0.00937 0.01389 2.11730 A11 2.11455 -0.00340 -0.01348 -0.03858 -0.05195 2.06260 A12 2.06495 0.00293 0.00876 0.02920 0.03807 2.10301 A13 2.09921 -0.00096 0.00094 -0.00579 -0.00492 2.09429 A14 2.06794 0.00251 0.01579 0.02795 0.04374 2.11168 A15 2.11603 -0.00156 -0.01674 -0.02209 -0.03883 2.07720 A16 2.09856 -0.00074 0.00098 -0.00487 -0.00396 2.09461 A17 2.06834 0.00240 0.01573 0.02750 0.04323 2.11157 A18 2.11628 -0.00166 -0.01673 -0.02255 -0.03928 2.07699 A19 2.07212 0.00289 0.02330 0.01188 0.02900 2.10111 A20 2.01115 0.00225 0.02854 0.01895 0.04811 2.05926 A21 1.78860 -0.00750 -0.05510 -0.02096 -0.07623 1.71237 A22 1.98694 -0.00151 -0.00877 -0.01262 -0.02232 1.96461 A23 1.68304 -0.00109 -0.04713 -0.00395 -0.04889 1.63415 A24 1.85931 0.00338 0.03985 -0.00257 0.03852 1.89783 A25 2.08203 0.00255 0.02058 0.00928 0.02432 2.10635 A26 2.02067 0.00195 0.02461 0.01709 0.04290 2.06356 A27 1.77396 -0.00755 -0.05448 -0.02149 -0.07617 1.69779 A28 1.99473 -0.00158 -0.00944 -0.01570 -0.02537 1.96936 A29 1.66224 -0.00071 -0.04593 0.00152 -0.04245 1.61979 A30 1.85286 0.00385 0.04554 0.00286 0.04937 1.90223 A31 1.33984 0.01863 0.00370 0.04207 0.04327 1.38311 A32 1.99409 -0.00284 0.02875 -0.00507 0.02198 2.01607 A33 1.84971 -0.00229 -0.02670 0.01965 -0.00619 1.84352 A34 1.99112 -0.00261 0.02993 -0.00062 0.02788 2.01899 A35 1.84472 -0.00223 -0.02678 0.02280 -0.00296 1.84177 A36 2.23642 -0.00058 -0.00630 -0.04026 -0.04636 2.19007 D1 0.04730 0.00024 0.01725 -0.02781 -0.01078 0.03652 D2 3.10964 -0.00116 -0.03783 0.02274 -0.01468 3.09495 D3 -3.12118 0.00038 0.01834 -0.02760 -0.00951 -3.13069 D4 -0.05885 -0.00102 -0.03674 0.02295 -0.01341 -0.07226 D5 -0.04656 -0.00023 -0.01767 0.02804 0.01061 -0.03596 D6 3.09922 -0.00010 -0.00768 0.00814 0.00043 3.09965 D7 3.12115 -0.00026 -0.01838 0.02889 0.01071 3.13186 D8 -0.01625 -0.00013 -0.00839 0.00899 0.00052 -0.01572 D9 -0.00192 0.00002 0.00010 0.00036 0.00045 -0.00148 D10 3.06090 -0.00122 -0.05611 0.04803 -0.00771 3.05318 D11 -3.06438 0.00125 0.05529 -0.04748 0.00738 -3.05699 D12 -0.00156 0.00001 -0.00092 0.00020 -0.00077 -0.00233 D13 1.95971 0.00291 0.21319 -0.09213 0.12220 2.08191 D14 -0.52953 -0.00102 0.16339 -0.10291 0.06002 -0.46952 D15 -2.52834 -0.00177 0.13146 -0.10054 0.03143 -2.49691 D16 -1.26199 0.00159 0.15720 -0.04271 0.11598 -1.14601 D17 2.53195 -0.00233 0.10739 -0.05349 0.05380 2.58575 D18 0.53315 -0.00309 0.07546 -0.05113 0.02521 0.55835 D19 -0.04463 -0.00026 -0.01735 0.02720 0.01009 -0.03454 D20 3.12285 -0.00038 -0.01851 0.02754 0.00929 3.13213 D21 -3.10718 0.00112 0.03886 -0.02339 0.01504 -3.09214 D22 0.06030 0.00100 0.03769 -0.02305 0.01423 0.07453 D23 1.28400 -0.00182 -0.15761 0.03876 -0.12068 1.16332 D24 -2.55299 0.00267 -0.10272 0.05951 -0.04280 -2.59580 D25 -0.54165 0.00309 -0.07548 0.05216 -0.02419 -0.56584 D26 -1.93740 -0.00313 -0.21468 0.08819 -0.12799 -2.06539 D27 0.50880 0.00136 -0.15980 0.10893 -0.05012 0.45868 D28 2.52014 0.00178 -0.13256 0.10159 -0.03150 2.48863 D29 0.04635 0.00022 0.01761 -0.02767 -0.01030 0.03605 D30 -3.09968 0.00010 0.00791 -0.00811 -0.00016 -3.09984 D31 -3.12040 0.00025 0.01841 -0.02899 -0.01079 -3.13120 D32 0.01675 0.00012 0.00871 -0.00942 -0.00065 0.01610 D33 -0.00049 0.00000 0.00009 -0.00018 -0.00009 -0.00058 D34 3.13679 -0.00012 -0.01020 0.02041 0.01009 -3.13630 D35 -3.13752 0.00012 0.01007 -0.02042 -0.01025 3.13542 D36 -0.00023 -0.00001 -0.00022 0.00016 -0.00006 -0.00030 D37 0.60022 0.00223 0.08513 -0.06077 0.02511 0.62532 D38 -1.33223 -0.00245 0.05343 -0.07702 -0.02269 -1.35492 D39 2.39459 0.00476 0.06240 -0.03006 0.03339 2.42798 D40 -1.51776 0.00153 0.09288 -0.06646 0.02427 -1.49348 D41 2.83298 -0.00315 0.06118 -0.08271 -0.02352 2.80946 D42 0.27662 0.00406 0.07014 -0.03575 0.03256 0.30917 D43 2.71913 0.00264 0.10907 -0.05056 0.05803 2.77715 D44 0.78668 -0.00203 0.07737 -0.06681 0.01023 0.79691 D45 -1.76968 0.00517 0.08633 -0.01985 0.06631 -1.70338 D46 -0.59919 -0.00221 -0.08580 0.06079 -0.02575 -0.62494 D47 1.33677 0.00212 -0.05555 0.07163 0.01529 1.35206 D48 -2.39970 -0.00454 -0.06317 0.03427 -0.02996 -2.42965 D49 1.51906 -0.00151 -0.09278 0.06595 -0.02478 1.49427 D50 -2.82817 0.00282 -0.06253 0.07679 0.01626 -2.81191 D51 -0.28145 -0.00383 -0.07014 0.03943 -0.02899 -0.31044 D52 -2.71911 -0.00250 -0.10785 0.05043 -0.05695 -2.77606 D53 -0.78315 0.00183 -0.07760 0.06126 -0.01590 -0.79906 D54 1.76356 -0.00482 -0.08521 0.02391 -0.06115 1.70241 Item Value Threshold Converged? Maximum Force 0.018029 0.000450 NO RMS Force 0.003545 0.000300 NO Maximum Displacement 0.188919 0.001800 NO RMS Displacement 0.052854 0.001200 NO Predicted change in Energy=-5.301275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061375 1.918707 1.415304 2 6 0 -0.250390 0.699509 0.729321 3 6 0 -0.250389 0.698743 -0.691128 4 6 0 0.059311 1.916627 -1.379324 5 6 0 0.312250 3.075965 -0.695590 6 6 0 0.313605 3.076764 0.729504 7 1 0 0.069257 1.907851 2.504737 8 1 0 0.065786 1.904626 -2.468832 9 1 0 0.509455 4.008963 -1.225444 10 1 0 0.512121 4.010432 1.257748 11 6 0 -0.445070 -0.492786 -1.451528 12 1 0 -1.398655 -1.006848 -1.430248 13 1 0 0.046067 -0.567400 -2.414405 14 6 0 -0.447636 -0.489446 1.491036 15 1 0 -1.394335 -1.013561 1.461778 16 1 0 0.048808 -0.571838 2.449650 17 16 0 0.545710 -1.965190 -0.004296 18 8 0 1.966992 -1.969521 -0.013070 19 8 0 -0.285774 -3.124136 -0.006227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433252 0.000000 3 C 2.454091 1.420450 0.000000 4 C 2.794630 2.454318 1.432748 0.000000 5 C 2.420342 2.827450 2.442901 1.369502 0.000000 6 C 1.369320 2.443242 2.826883 2.420277 1.425095 7 H 1.089516 2.171259 3.431861 3.884084 3.415498 8 H 3.884164 3.432268 2.171256 1.089593 2.139431 9 H 3.397572 3.918030 3.438083 2.145736 1.090927 10 H 2.145533 3.438440 3.917502 3.397530 2.174559 11 C 3.780279 2.493105 1.426832 2.462698 3.725716 12 H 4.334481 2.982265 2.184915 3.267256 4.487347 13 H 4.565921 3.402347 2.158863 2.691088 4.037238 14 C 2.462524 1.425738 2.492497 3.779569 4.250989 15 H 3.274057 2.186256 2.979195 4.332545 4.928579 16 H 2.696821 2.159948 3.401233 4.566575 4.823733 17 S 4.163472 2.876211 2.863923 4.146780 5.093685 18 O 4.559599 3.548472 3.534993 4.539608 5.353590 19 O 5.250860 3.893912 3.883909 5.235816 6.266906 6 7 8 9 10 6 C 0.000000 7 H 2.139513 0.000000 8 H 3.415359 4.973572 0.000000 9 H 2.174667 4.303801 2.484168 0.000000 10 H 1.090956 2.484343 4.303607 2.483194 0.000000 11 C 4.251373 4.656138 2.653953 4.607383 5.341850 12 H 4.926688 5.112176 3.420516 5.370400 6.004122 13 H 4.820340 5.506847 2.472704 4.750943 5.887144 14 C 3.725221 2.653639 4.655721 5.341439 4.607001 15 H 4.492666 3.429943 5.108568 6.005941 5.377426 16 H 4.042439 2.480384 5.506781 5.890862 4.757361 17 S 5.100357 4.639256 4.612998 6.097789 6.107531 18 O 5.361912 4.997476 4.965317 6.271885 6.284223 19 O 6.273095 5.634881 5.610390 7.280109 7.289467 11 12 13 14 15 11 C 0.000000 12 H 1.083530 0.000000 13 H 1.083474 1.802471 0.000000 14 C 2.942566 3.115452 3.937294 0.000000 15 H 3.107999 2.892037 4.159160 1.082494 0.000000 16 H 3.933110 4.163892 4.864058 1.082676 1.803794 17 S 2.290000 2.594670 2.830563 2.323913 2.611273 18 O 3.173003 3.776601 3.379690 3.206771 3.793093 19 O 3.006372 2.783747 3.527937 3.034731 2.799727 16 17 18 19 16 H 0.000000 17 S 2.865344 0.000000 18 O 3.420225 1.421316 0.000000 19 O 3.557739 1.426368 2.531430 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944195 1.394139 -0.004226 2 6 0 0.741455 0.718336 -0.392709 3 6 0 0.731783 -0.702047 -0.402502 4 6 0 1.924717 -1.400341 -0.025590 5 6 0 3.071195 -0.726006 0.300593 6 6 0 3.080849 0.699013 0.311774 7 1 0 1.939721 2.483547 0.010473 8 1 0 1.905520 -2.489764 -0.027319 9 1 0 3.987449 -1.263336 0.549342 10 1 0 4.004328 1.219721 0.569134 11 6 0 -0.450779 -1.453207 -0.672975 12 1 0 -0.906984 -1.422322 -1.655299 13 1 0 -0.560553 -2.418726 -0.193770 14 6 0 -0.428839 1.489224 -0.655141 15 1 0 -0.895807 1.469595 -1.631537 16 1 0 -0.534643 2.445131 -0.157914 17 16 0 -1.970481 -0.002637 0.238317 18 8 0 -2.059518 -0.020588 1.656728 19 8 0 -3.077831 0.008547 -0.660669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1956152 0.6357516 0.5779731 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 334.1707425227 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001161 -0.003007 0.000135 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.700173650552E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001955322 -0.002403441 0.001624782 2 6 -0.001725999 0.001063574 0.000120233 3 6 -0.001695128 0.001521671 0.000178309 4 6 0.001957068 -0.002227899 -0.001623879 5 6 0.000552154 0.003848269 0.003012763 6 6 0.000551430 0.003917883 -0.003035386 7 1 -0.000050951 -0.000080494 0.000357335 8 1 -0.000052678 -0.000092650 -0.000322000 9 1 0.000029082 -0.000773730 0.000665467 10 1 0.000031331 -0.000763311 -0.000656998 11 6 0.020309690 -0.031026051 0.028714705 12 1 0.000521044 -0.001236388 0.002320441 13 1 -0.000932921 -0.000480284 -0.000335112 14 6 0.020256473 -0.030365063 -0.029767633 15 1 0.000687120 -0.001256750 -0.002365018 16 1 -0.001005819 -0.000448165 0.000245063 17 16 -0.043695218 0.060527364 0.000902715 18 8 0.001119870 0.001760528 -0.000034879 19 8 0.001188132 -0.001485064 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.060527364 RMS 0.013312326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045513386 RMS 0.006368279 Search for a local minimum. Step number 20 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 19 20 DE= -4.75D-03 DEPred=-5.30D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 1.6264D+00 1.2297D+00 Trust test= 8.96D-01 RLast= 4.10D-01 DXMaxT set to 1.23D+00 ITU= 1 1 0 -1 1 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.01296 0.01376 0.01660 0.02080 Eigenvalues --- 0.02101 0.02103 0.02122 0.02134 0.02154 Eigenvalues --- 0.03069 0.03616 0.04802 0.05273 0.05854 Eigenvalues --- 0.05994 0.06616 0.07200 0.07673 0.09371 Eigenvalues --- 0.10094 0.10243 0.12279 0.15962 0.15999 Eigenvalues --- 0.16001 0.16294 0.21991 0.22211 0.22476 Eigenvalues --- 0.24431 0.28769 0.31669 0.32142 0.32605 Eigenvalues --- 0.32608 0.32756 0.34878 0.34987 0.34997 Eigenvalues --- 0.35142 0.39699 0.41693 0.46099 0.49653 Eigenvalues --- 0.54176 0.74422 0.97474 0.982781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91289604D-03 EMin= 4.13998730D-04 Quartic linear search produced a step of 0.08547. Iteration 1 RMS(Cart)= 0.13221094 RMS(Int)= 0.01173630 Iteration 2 RMS(Cart)= 0.01622576 RMS(Int)= 0.00162731 Iteration 3 RMS(Cart)= 0.00018533 RMS(Int)= 0.00161704 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00161704 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70845 0.00103 0.00362 0.01484 0.01820 2.72665 R2 2.58764 0.00383 -0.00476 -0.00501 -0.00949 2.57815 R3 2.05889 0.00036 -0.00081 0.00195 0.00114 2.06002 R4 2.68426 -0.00483 0.00013 0.00002 -0.00043 2.68383 R5 2.69425 -0.00099 -0.00146 -0.01148 -0.01293 2.68132 R6 2.70750 0.00110 0.00380 0.01439 0.01793 2.72543 R7 2.69632 -0.00040 -0.00184 -0.00927 -0.01115 2.68517 R8 2.58798 0.00378 -0.00473 -0.00508 -0.00953 2.57845 R9 2.05903 0.00032 -0.00079 0.00180 0.00101 2.06005 R10 2.69304 -0.00156 0.00642 0.00349 0.01047 2.70351 R11 2.06155 -0.00098 0.00137 -0.00402 -0.00264 2.05891 R12 2.06161 -0.00097 0.00140 -0.00398 -0.00258 2.05903 R13 2.04757 0.00017 0.00055 -0.00090 -0.00034 2.04723 R14 2.04747 -0.00009 -0.00008 0.00130 0.00122 2.04869 R15 4.32747 -0.04514 0.00000 0.00000 0.00000 4.32747 R16 2.04562 0.00007 0.00065 -0.00111 -0.00046 2.04516 R17 2.04596 -0.00021 0.00007 0.00101 0.00108 2.04704 R18 4.39156 -0.04551 0.00000 0.00000 0.00000 4.39156 R19 2.68590 0.00111 -0.00174 0.00231 0.00056 2.68646 R20 2.69545 0.00051 -0.00151 0.00444 0.00293 2.69838 A1 2.11738 -0.00078 0.00125 -0.00445 -0.00390 2.11348 A2 2.06199 0.00029 -0.00456 0.00236 -0.00186 2.06013 A3 2.10353 0.00049 0.00332 0.00204 0.00572 2.10925 A4 2.07040 0.00104 -0.00084 0.00024 -0.00018 2.07022 A5 2.07575 0.00380 -0.00219 0.02474 0.02540 2.10115 A6 2.13390 -0.00495 0.00300 -0.02956 -0.03160 2.10229 A7 2.07131 0.00101 -0.00078 -0.00001 -0.00034 2.07097 A8 2.13339 -0.00509 0.00310 -0.03044 -0.03245 2.10093 A9 2.07529 0.00396 -0.00237 0.02580 0.02629 2.10158 A10 2.11730 -0.00078 0.00119 -0.00425 -0.00376 2.11353 A11 2.06260 0.00028 -0.00444 0.00203 -0.00207 2.06053 A12 2.10301 0.00050 0.00325 0.00218 0.00580 2.10881 A13 2.09429 -0.00025 -0.00042 0.00371 0.00336 2.09765 A14 2.11168 0.00035 0.00374 0.00224 0.00590 2.11758 A15 2.07720 -0.00010 -0.00332 -0.00588 -0.00927 2.06793 A16 2.09461 -0.00028 -0.00034 0.00349 0.00323 2.09784 A17 2.11157 0.00036 0.00370 0.00234 0.00596 2.11753 A18 2.07699 -0.00008 -0.00336 -0.00577 -0.00920 2.06779 A19 2.10111 0.00165 0.00248 0.02339 0.02280 2.12392 A20 2.05926 -0.00133 0.00411 0.00776 0.01348 2.07274 A21 1.71237 0.00039 -0.00652 -0.03926 -0.05082 1.66156 A22 1.96461 0.00037 -0.00191 0.00102 -0.00142 1.96320 A23 1.63415 -0.00236 -0.00418 -0.04796 -0.05031 1.58384 A24 1.89783 0.00096 0.00329 0.03440 0.04099 1.93882 A25 2.10635 0.00168 0.00208 0.02322 0.02214 2.12849 A26 2.06356 -0.00142 0.00367 0.00664 0.01195 2.07551 A27 1.69779 0.00059 -0.00651 -0.03846 -0.04998 1.64782 A28 1.96936 0.00039 -0.00217 0.00113 -0.00136 1.96800 A29 1.61979 -0.00248 -0.00363 -0.05160 -0.05341 1.56637 A30 1.90223 0.00091 0.00422 0.03705 0.04456 1.94679 A31 1.38311 0.00874 0.00370 -0.04402 -0.04722 1.33588 A32 2.01607 -0.00186 0.00188 0.02529 0.02883 2.04490 A33 1.84352 -0.00196 -0.00053 -0.01851 -0.01819 1.82533 A34 2.01899 -0.00182 0.00238 0.02568 0.02966 2.04865 A35 1.84177 -0.00197 -0.00025 -0.01968 -0.01898 1.82278 A36 2.19007 0.00143 -0.00396 0.00856 0.00351 2.19357 D1 0.03652 0.00053 -0.00092 0.02063 0.02028 0.05679 D2 3.09495 -0.00126 -0.00126 -0.04116 -0.04373 3.05122 D3 -3.13069 0.00055 -0.00081 0.01873 0.01847 -3.11222 D4 -0.07226 -0.00124 -0.00115 -0.04306 -0.04553 -0.11779 D5 -0.03596 -0.00052 0.00091 -0.02079 -0.02047 -0.05643 D6 3.09965 -0.00005 0.00004 -0.00718 -0.00731 3.09233 D7 3.13186 -0.00054 0.00092 -0.01884 -0.01850 3.11336 D8 -0.01572 -0.00007 0.00004 -0.00523 -0.00534 -0.02107 D9 -0.00148 0.00001 0.00004 -0.00034 -0.00032 -0.00180 D10 3.05318 -0.00138 -0.00066 -0.06198 -0.06204 2.99115 D11 -3.05699 0.00141 0.00063 0.06084 0.06087 -2.99613 D12 -0.00233 0.00003 -0.00007 -0.00080 -0.00085 -0.00318 D13 2.08191 0.00184 0.01044 0.27151 0.28315 2.36506 D14 -0.46952 0.00053 0.00513 0.21364 0.21771 -0.25180 D15 -2.49691 -0.00038 0.00269 0.19171 0.19250 -2.30441 D16 -1.14601 0.00029 0.00991 0.20898 0.21959 -0.92642 D17 2.58575 -0.00101 0.00460 0.15111 0.15416 2.73991 D18 0.55835 -0.00192 0.00215 0.12918 0.12895 0.68730 D19 -0.03454 -0.00054 0.00086 -0.02013 -0.01981 -0.05434 D20 3.13213 -0.00056 0.00079 -0.01856 -0.01832 3.11381 D21 -3.09214 0.00125 0.00129 0.04223 0.04491 -3.04723 D22 0.07453 0.00123 0.00122 0.04380 0.04639 0.12092 D23 1.16332 -0.00025 -0.01031 -0.20612 -0.21721 0.94612 D24 -2.59580 0.00105 -0.00366 -0.14953 -0.15161 -2.74741 D25 -0.56584 0.00191 -0.00207 -0.13072 -0.13048 -0.69632 D26 -2.06539 -0.00178 -0.01094 -0.26914 -0.28135 -2.34674 D27 0.45868 -0.00047 -0.00428 -0.21255 -0.21576 0.24292 D28 2.48863 0.00038 -0.00269 -0.19375 -0.19463 2.29400 D29 0.03605 0.00052 -0.00088 0.02066 0.02038 0.05643 D30 -3.09984 0.00005 -0.00001 0.00717 0.00732 -3.09252 D31 -3.13120 0.00053 -0.00092 0.01905 0.01874 -3.11246 D32 0.01610 0.00007 -0.00006 0.00556 0.00568 0.02178 D33 -0.00058 0.00000 -0.00001 -0.00003 -0.00004 -0.00062 D34 -3.13630 -0.00046 0.00086 -0.01340 -0.01288 3.13400 D35 3.13542 0.00046 -0.00088 0.01323 0.01269 -3.13507 D36 -0.00030 0.00000 -0.00001 -0.00015 -0.00014 -0.00044 D37 0.62532 0.00267 0.00215 0.14915 0.15098 0.77630 D38 -1.35492 0.00086 -0.00194 0.13997 0.13943 -1.21550 D39 2.42798 0.00298 0.00285 0.12028 0.12316 2.55114 D40 -1.49348 0.00141 0.00207 0.14142 0.14186 -1.35162 D41 2.80946 -0.00040 -0.00201 0.13224 0.13031 2.93977 D42 0.30917 0.00172 0.00278 0.11255 0.11405 0.42322 D43 2.77715 0.00175 0.00496 0.15182 0.15576 2.93292 D44 0.79691 -0.00006 0.00087 0.14264 0.14421 0.94112 D45 -1.70338 0.00206 0.00567 0.12295 0.12795 -1.57543 D46 -0.62494 -0.00273 -0.00220 -0.14964 -0.15167 -0.77661 D47 1.35206 -0.00093 0.00131 -0.14102 -0.14122 1.21084 D48 -2.42965 -0.00303 -0.00256 -0.12224 -0.12496 -2.55461 D49 1.49427 -0.00138 -0.00212 -0.14050 -0.14093 1.35334 D50 -2.81191 0.00041 0.00139 -0.13188 -0.13048 -2.94239 D51 -0.31044 -0.00169 -0.00248 -0.11309 -0.11422 -0.42466 D52 -2.77606 -0.00176 -0.00487 -0.15207 -0.15598 -2.93203 D53 -0.79906 0.00003 -0.00136 -0.14345 -0.14553 -0.94458 D54 1.70241 -0.00207 -0.00523 -0.12467 -0.12926 1.57315 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.643326 0.001800 NO RMS Displacement 0.142380 0.001200 NO Predicted change in Energy=-4.522260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072186 1.899425 1.419307 2 6 0 -0.346049 0.703489 0.728853 3 6 0 -0.346291 0.702893 -0.691367 4 6 0 0.069199 1.897974 -1.383601 5 6 0 0.396189 3.031668 -0.698355 6 6 0 0.398036 3.032172 0.732277 7 1 0 0.095482 1.880357 2.509009 8 1 0 0.090579 1.878163 -2.473341 9 1 0 0.666871 3.949879 -1.218638 10 1 0 0.670501 3.950749 1.251106 11 6 0 -0.573068 -0.502164 -1.409316 12 1 0 -1.449057 -1.114288 -1.231582 13 1 0 -0.215696 -0.576267 -2.430156 14 6 0 -0.575900 -0.497553 1.448526 15 1 0 -1.442365 -1.119124 1.263716 16 1 0 -0.213368 -0.575906 2.466294 17 16 0 0.668026 -1.817472 -0.004414 18 8 0 2.077064 -1.629088 -0.014881 19 8 0 -0.003849 -3.077448 -0.004449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442883 0.000000 3 C 2.462063 1.420220 0.000000 4 C 2.802910 2.462049 1.442234 0.000000 5 C 2.423106 2.829887 2.444283 1.364458 0.000000 6 C 1.364296 2.444676 2.829545 2.423113 1.430633 7 H 1.090118 2.179203 3.438603 3.892738 3.420983 8 H 3.892749 3.438684 2.178887 1.090130 2.138819 9 H 3.393636 3.918900 3.442009 2.143534 1.089529 10 H 2.143409 3.442503 3.918627 3.393690 2.172638 11 C 3.766310 2.465137 1.420930 2.484719 3.732679 12 H 4.292302 2.892100 2.193188 3.376675 4.569269 13 H 4.585880 3.410880 2.162566 2.701539 4.048547 14 C 2.483218 1.418895 2.464332 3.765056 4.243755 15 H 3.380786 2.193149 2.888507 4.289055 4.945612 16 H 2.702774 2.161749 3.409372 4.584934 4.837474 17 S 4.024591 2.814475 2.802317 4.008153 4.906079 18 O 4.304281 3.444638 3.430512 4.283116 5.001512 19 O 5.177077 3.866563 3.857473 5.163547 6.161399 6 7 8 9 10 6 C 0.000000 7 H 2.138923 0.000000 8 H 3.420856 4.982353 0.000000 9 H 2.172678 4.301716 2.489658 0.000000 10 H 1.089589 2.489878 4.301561 2.469747 0.000000 11 C 4.245114 4.634289 2.690452 4.625418 5.334112 12 H 4.945870 5.034433 3.587089 5.488452 6.025850 13 H 4.837198 5.525141 2.473843 4.767881 5.901772 14 C 3.731022 2.688835 4.633494 5.332719 4.623838 15 H 4.571954 3.593413 5.029835 6.025425 5.492538 16 H 4.049551 2.475973 5.524024 5.902227 4.769541 17 S 4.912704 4.507665 4.481826 5.893783 5.903280 18 O 5.010461 4.755301 4.721330 5.878992 5.892005 19 O 6.166987 5.559421 5.537366 7.162921 7.171243 11 12 13 14 15 11 C 0.000000 12 H 1.083348 0.000000 13 H 1.084122 1.802006 0.000000 14 C 2.857848 2.885437 3.896167 0.000000 15 H 2.877745 2.495311 3.929898 1.082251 0.000000 16 H 3.892965 3.935870 4.896451 1.083246 1.803251 17 S 2.290000 2.546066 2.864573 2.323913 2.559217 18 O 3.199626 3.765490 3.492669 3.234215 3.779054 19 O 2.988269 2.729190 3.490679 3.015665 2.740912 16 17 18 19 16 H 0.000000 17 S 2.902195 0.000000 18 O 3.537159 1.421614 0.000000 19 O 3.522240 1.427920 2.535361 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878993 1.398466 -0.009692 2 6 0 0.710828 0.720969 -0.517925 3 6 0 0.701112 -0.699131 -0.533564 4 6 0 1.859720 -1.404179 -0.043079 5 6 0 2.972146 -0.730501 0.369731 6 6 0 2.981724 0.699995 0.387078 7 1 0 1.865354 2.487977 0.023996 8 1 0 1.831450 -2.493912 -0.034921 9 1 0 3.865803 -1.260129 0.698280 10 1 0 3.882309 1.209376 0.728667 11 6 0 -0.489721 -1.406034 -0.851754 12 1 0 -1.037906 -1.214867 -1.766408 13 1 0 -0.595211 -2.429955 -0.511494 14 6 0 -0.466536 1.451579 -0.823356 15 1 0 -1.027143 1.280199 -1.733089 16 1 0 -0.563509 2.466081 -0.456202 17 16 0 -1.879565 -0.004634 0.309501 18 8 0 -1.790288 -0.031016 1.728064 19 8 0 -3.089425 0.011315 -0.448748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1075548 0.6657832 0.6148419 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 335.9758829590 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.002036 -0.011018 -0.000078 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.348115171892E-02 A.U. after 19 cycles NFock= 18 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740557 -0.002668683 0.001556170 2 6 -0.001067924 -0.005309780 0.011081196 3 6 -0.001179301 -0.005210047 -0.011179044 4 6 -0.000707628 -0.002699181 -0.001602572 5 6 0.000745264 0.002000719 0.000052787 6 6 0.000748717 0.002012085 -0.000041193 7 1 -0.000348893 -0.000293270 -0.000237462 8 1 -0.000356777 -0.000296284 0.000227397 9 1 0.000144662 -0.000196143 -0.000116540 10 1 0.000146317 -0.000202036 0.000112057 11 6 0.020034619 -0.009564020 0.021415446 12 1 0.000124158 -0.000468956 0.001382125 13 1 -0.000482815 -0.000729610 0.000630622 14 6 0.019976482 -0.009615075 -0.022121394 15 1 0.000203965 -0.000561720 -0.001324430 16 1 -0.000531202 -0.000840288 -0.000572323 17 16 -0.039647852 0.033177987 0.000802826 18 8 0.001250485 0.002657189 -0.000053036 19 8 0.001688280 -0.001192887 -0.000012634 ------------------------------------------------------------------- Cartesian Forces: Max 0.039647852 RMS 0.009329529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030373543 RMS 0.004423014 Search for a local minimum. Step number 21 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 20 21 DE= -3.52D-03 DEPred=-4.52D-03 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 9.42D-01 DXNew= 2.0682D+00 2.8270D+00 Trust test= 7.79D-01 RLast= 9.42D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 0 -1 1 1 0 0 0 0 0 -1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.01382 0.01454 0.01676 0.02066 Eigenvalues --- 0.02102 0.02103 0.02123 0.02134 0.02170 Eigenvalues --- 0.02880 0.03448 0.04382 0.04891 0.05585 Eigenvalues --- 0.05801 0.06692 0.07023 0.07841 0.09229 Eigenvalues --- 0.09641 0.10283 0.12402 0.15639 0.15994 Eigenvalues --- 0.16000 0.16320 0.21432 0.21986 0.22036 Eigenvalues --- 0.24090 0.27591 0.31344 0.32261 0.32604 Eigenvalues --- 0.32607 0.32754 0.34856 0.34879 0.34994 Eigenvalues --- 0.35215 0.41201 0.41698 0.46088 0.48972 Eigenvalues --- 0.54153 0.76266 0.97458 0.985101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00101702D-03 EMin= 3.10139940D-03 Quartic linear search produced a step of 0.24100. Iteration 1 RMS(Cart)= 0.06139691 RMS(Int)= 0.00167688 Iteration 2 RMS(Cart)= 0.00196698 RMS(Int)= 0.00064973 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00064973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064973 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72665 -0.00136 0.00439 -0.00445 -0.00016 2.72649 R2 2.57815 0.00275 -0.00229 0.01114 0.00896 2.58711 R3 2.06002 -0.00024 0.00027 -0.00061 -0.00034 2.05969 R4 2.68383 0.00343 -0.00010 0.02985 0.02944 2.71326 R5 2.68132 -0.00911 -0.00312 -0.01698 -0.02015 2.66117 R6 2.72543 -0.00137 0.00432 -0.00449 -0.00026 2.72516 R7 2.68517 -0.00929 -0.00269 -0.01767 -0.02041 2.66475 R8 2.57845 0.00274 -0.00230 0.01109 0.00889 2.58735 R9 2.06005 -0.00023 0.00024 -0.00064 -0.00040 2.05965 R10 2.70351 0.00212 0.00252 -0.00096 0.00176 2.70527 R11 2.05891 -0.00007 -0.00064 -0.00084 -0.00148 2.05743 R12 2.05903 -0.00008 -0.00062 -0.00083 -0.00145 2.05758 R13 2.04723 0.00039 -0.00008 0.00180 0.00171 2.04895 R14 2.04869 -0.00070 0.00029 -0.00064 -0.00035 2.04835 R15 4.32747 -0.02991 0.00000 0.00000 0.00000 4.32747 R16 2.04516 0.00039 -0.00011 0.00190 0.00179 2.04694 R17 2.04704 -0.00065 0.00026 -0.00041 -0.00015 2.04689 R18 4.39156 -0.03037 0.00000 0.00000 0.00000 4.39156 R19 2.68646 0.00159 0.00014 0.00124 0.00138 2.68784 R20 2.69838 0.00026 0.00071 -0.00009 0.00062 2.69900 A1 2.11348 -0.00076 -0.00094 0.00041 -0.00080 2.11268 A2 2.06013 -0.00002 -0.00045 0.00217 0.00183 2.06196 A3 2.10925 0.00079 0.00138 -0.00233 -0.00084 2.10841 A4 2.07022 0.00062 -0.00004 -0.00174 -0.00161 2.06861 A5 2.10115 0.00165 0.00612 0.00537 0.01258 2.11372 A6 2.10229 -0.00240 -0.00762 -0.00492 -0.01453 2.08776 A7 2.07097 0.00073 -0.00008 -0.00135 -0.00126 2.06971 A8 2.10093 -0.00251 -0.00782 -0.00519 -0.01503 2.08590 A9 2.10158 0.00165 0.00634 0.00507 0.01248 2.11405 A10 2.11353 -0.00081 -0.00091 0.00023 -0.00094 2.11259 A11 2.06053 -0.00001 -0.00050 0.00218 0.00179 2.06232 A12 2.10881 0.00082 0.00140 -0.00217 -0.00066 2.10815 A13 2.09765 0.00010 0.00081 0.00178 0.00261 2.10025 A14 2.11758 -0.00023 0.00142 -0.00554 -0.00415 2.11344 A15 2.06793 0.00013 -0.00223 0.00375 0.00148 2.06942 A16 2.09784 0.00011 0.00078 0.00179 0.00259 2.10043 A17 2.11753 -0.00023 0.00144 -0.00555 -0.00414 2.11339 A18 2.06779 0.00012 -0.00222 0.00374 0.00149 2.06929 A19 2.12392 0.00081 0.00550 0.00035 0.00449 2.12841 A20 2.07274 -0.00067 0.00325 0.01277 0.01654 2.08928 A21 1.66156 0.00012 -0.01225 -0.00697 -0.02117 1.64038 A22 1.96320 0.00030 -0.00034 -0.00249 -0.00309 1.96010 A23 1.58384 -0.00184 -0.01212 -0.01383 -0.02542 1.55841 A24 1.93882 0.00097 0.00988 -0.00074 0.01056 1.94937 A25 2.12849 0.00083 0.00534 0.00100 0.00492 2.13341 A26 2.07551 -0.00061 0.00288 0.01294 0.01635 2.09187 A27 1.64782 0.00014 -0.01204 -0.00726 -0.02125 1.62657 A28 1.96800 0.00024 -0.00033 -0.00402 -0.00455 1.96345 A29 1.56637 -0.00185 -0.01287 -0.01386 -0.02618 1.54019 A30 1.94679 0.00092 0.01074 0.00011 0.01227 1.95907 A31 1.33588 0.00587 -0.01138 -0.00324 -0.01727 1.31862 A32 2.04490 -0.00234 0.00695 -0.01163 -0.00406 2.04084 A33 1.82533 -0.00019 -0.00438 0.01347 0.00952 1.83484 A34 2.04865 -0.00224 0.00715 -0.01038 -0.00266 2.04599 A35 1.82278 -0.00025 -0.00458 0.01363 0.00950 1.83228 A36 2.19357 0.00104 0.00085 -0.00094 -0.00056 2.19301 D1 0.05679 0.00004 0.00489 -0.01210 -0.00694 0.04985 D2 3.05122 -0.00114 -0.01054 -0.02243 -0.03360 3.01763 D3 -3.11222 0.00024 0.00445 -0.00140 0.00334 -3.10888 D4 -0.11779 -0.00095 -0.01097 -0.01173 -0.02332 -0.14111 D5 -0.05643 -0.00004 -0.00493 0.01179 0.00659 -0.04984 D6 3.09233 0.00017 -0.00176 0.01486 0.01301 3.10535 D7 3.11336 -0.00023 -0.00446 0.00071 -0.00400 3.10936 D8 -0.02107 -0.00002 -0.00129 0.00378 0.00242 -0.01865 D9 -0.00180 0.00003 -0.00008 0.00062 0.00053 -0.00127 D10 2.99115 -0.00082 -0.01495 -0.01009 -0.02475 2.96640 D11 -2.99613 0.00086 0.01467 0.01006 0.02444 -2.97169 D12 -0.00318 0.00002 -0.00020 -0.00065 -0.00084 -0.00402 D13 2.36506 0.00071 0.06824 0.04517 0.11384 2.47890 D14 -0.25180 -0.00034 0.05247 0.02450 0.07651 -0.17529 D15 -2.30441 -0.00131 0.04639 0.02432 0.06990 -2.23452 D16 -0.92642 -0.00024 0.05292 0.03494 0.08802 -0.83840 D17 2.73991 -0.00128 0.03715 0.01427 0.05070 2.79060 D18 0.68730 -0.00225 0.03108 0.01409 0.04408 0.73138 D19 -0.05434 -0.00008 -0.00477 0.01122 0.00618 -0.04816 D20 3.11381 -0.00026 -0.00442 0.00089 -0.00381 3.11000 D21 -3.04723 0.00113 0.01082 0.02283 0.03432 -3.01291 D22 0.12092 0.00095 0.01118 0.01250 0.02433 0.14525 D23 0.94612 0.00031 -0.05235 -0.03426 -0.08678 0.85934 D24 -2.74741 0.00130 -0.03654 -0.01301 -0.04882 -2.79623 D25 -0.69632 0.00229 -0.03145 -0.01358 -0.04398 -0.74030 D26 -2.34674 -0.00064 -0.06781 -0.04572 -0.11397 -2.46072 D27 0.24292 0.00035 -0.05200 -0.02447 -0.07601 0.16690 D28 2.29400 0.00135 -0.04691 -0.02505 -0.07117 2.22283 D29 0.05643 0.00005 0.00491 -0.01169 -0.00651 0.04992 D30 -3.09252 -0.00016 0.00176 -0.01453 -0.01268 -3.10520 D31 -3.11246 0.00022 0.00452 -0.00100 0.00378 -3.10867 D32 0.02178 0.00001 0.00137 -0.00384 -0.00239 0.01939 D33 -0.00062 0.00001 -0.00001 0.00013 0.00012 -0.00051 D34 3.13400 -0.00020 -0.00310 -0.00289 -0.00617 3.12784 D35 -3.13507 0.00021 0.00306 0.00293 0.00616 -3.12891 D36 -0.00044 0.00000 -0.00003 -0.00009 -0.00012 -0.00057 D37 0.77630 0.00103 0.03638 0.01803 0.05443 0.83073 D38 -1.21550 0.00080 0.03360 0.03080 0.06498 -1.15052 D39 2.55114 0.00207 0.02968 0.02908 0.05877 2.60991 D40 -1.35162 0.00041 0.03419 0.01978 0.05340 -1.29822 D41 2.93977 0.00018 0.03140 0.03255 0.06394 3.00371 D42 0.42322 0.00145 0.02749 0.03083 0.05774 0.48096 D43 2.93292 0.00069 0.03754 0.02857 0.06583 2.99874 D44 0.94112 0.00046 0.03475 0.04134 0.07637 1.01749 D45 -1.57543 0.00173 0.03084 0.03962 0.07016 -1.50526 D46 -0.77661 -0.00096 -0.03655 -0.01810 -0.05471 -0.83132 D47 1.21084 -0.00083 -0.03403 -0.03235 -0.06701 1.14383 D48 -2.55461 -0.00206 -0.03011 -0.02897 -0.05913 -2.61374 D49 1.35334 -0.00029 -0.03396 -0.01863 -0.05199 1.30135 D50 -2.94239 -0.00015 -0.03145 -0.03288 -0.06429 -3.00668 D51 -0.42466 -0.00139 -0.02753 -0.02950 -0.05640 -0.48107 D52 -2.93203 -0.00067 -0.03759 -0.02898 -0.06630 -2.99833 D53 -0.94458 -0.00053 -0.03507 -0.04323 -0.07860 -1.02318 D54 1.57315 -0.00177 -0.03115 -0.03984 -0.07071 1.50244 Item Value Threshold Converged? Maximum Force 0.007624 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.321912 0.001800 NO RMS Displacement 0.061714 0.001200 NO Predicted change in Energy=-9.071436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067145 1.887132 1.425070 2 6 0 -0.388006 0.703693 0.736614 3 6 0 -0.388554 0.703310 -0.699183 4 6 0 0.064082 1.885673 -1.389672 5 6 0 0.433853 3.008575 -0.699042 6 6 0 0.435663 3.009111 0.732523 7 1 0 0.094388 1.869610 2.514528 8 1 0 0.089213 1.867223 -2.479144 9 1 0 0.743648 3.912761 -1.220428 10 1 0 0.747330 3.913639 1.252356 11 6 0 -0.622778 -0.501519 -1.393435 12 1 0 -1.458343 -1.149241 -1.152817 13 1 0 -0.316211 -0.593041 -2.429082 14 6 0 -0.625971 -0.496929 1.433034 15 1 0 -1.450993 -1.154100 1.186499 16 1 0 -0.315129 -0.591635 2.466308 17 16 0 0.705564 -1.746532 -0.004353 18 8 0 2.098436 -1.458739 -0.016341 19 8 0 0.125153 -3.051527 -0.004449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442796 0.000000 3 C 2.474176 1.435797 0.000000 4 C 2.814743 2.474378 1.442094 0.000000 5 C 2.429807 2.837083 2.447571 1.369164 0.000000 6 C 1.369037 2.448142 2.836517 2.429793 1.431566 7 H 1.089940 2.180148 3.452742 3.904351 3.426297 8 H 3.904327 3.452917 2.179728 1.089919 2.142482 9 H 3.399924 3.925400 3.442986 2.144654 1.088746 10 H 2.144577 3.443651 3.924914 3.399969 2.173790 11 C 3.758406 2.458610 1.410128 2.484044 3.730873 12 H 4.265229 2.854634 2.186819 3.403613 4.590616 13 H 4.599207 3.421740 2.162940 2.714594 4.065375 14 C 2.482784 1.408233 2.458310 3.757742 4.237633 15 H 3.407455 2.187174 2.852112 4.262901 4.943255 16 H 2.715621 2.162182 3.420907 4.598852 4.852003 17 S 3.956556 2.783618 2.771571 3.939990 4.813259 18 O 4.171170 3.380155 3.365390 4.148460 4.815996 19 O 5.141716 3.861889 3.852967 5.128208 6.107586 6 7 8 9 10 6 C 0.000000 7 H 2.142539 0.000000 8 H 3.426184 4.993676 0.000000 9 H 2.173811 4.306495 2.489353 0.000000 10 H 1.088823 2.489471 4.306394 2.472787 0.000000 11 C 4.238456 4.626960 2.701228 4.624166 5.326446 12 H 4.943041 4.997385 3.640485 5.520616 6.023504 13 H 4.851449 5.538278 2.493947 4.783973 5.915596 14 C 3.729624 2.699824 4.626644 5.325605 4.622954 15 H 4.593243 3.646187 4.993752 6.023522 5.524394 16 H 4.066334 2.495547 5.537777 5.916300 4.785394 17 S 4.819955 4.449132 4.423087 5.788599 5.798154 18 O 4.825691 4.636746 4.600478 5.669064 5.683091 19 O 6.113172 5.528452 5.506315 7.096650 7.104943 11 12 13 14 15 11 C 0.000000 12 H 1.084256 0.000000 13 H 1.083939 1.800743 0.000000 14 C 2.826474 2.793739 3.875710 0.000000 15 H 2.787088 2.339332 3.830788 1.083196 0.000000 16 H 3.873033 3.836135 4.895390 1.083166 1.801240 17 S 2.290000 2.521552 2.872956 2.323913 2.533741 18 O 3.196508 3.746738 3.521544 3.232361 3.760063 19 O 2.998537 2.728535 3.481063 3.025974 2.739129 16 17 18 19 16 H 0.000000 17 S 2.912004 0.000000 18 O 3.569413 1.422343 0.000000 19 O 3.514194 1.428248 2.535934 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844441 1.404606 -0.021137 2 6 0 0.692418 0.730980 -0.569530 3 6 0 0.682682 -0.704646 -0.589396 4 6 0 1.824792 -1.409770 -0.062118 5 6 0 2.922607 -0.732413 0.396794 6 6 0 2.932376 0.698964 0.417872 7 1 0 1.832128 2.493722 0.019410 8 1 0 1.797451 -2.499308 -0.053022 9 1 0 3.798673 -1.264522 0.763856 10 1 0 3.815461 1.207932 0.800817 11 6 0 -0.506640 -1.386764 -0.919072 12 1 0 -1.090847 -1.130515 -1.795798 13 1 0 -0.626801 -2.425573 -0.633834 14 6 0 -0.483341 1.439396 -0.883947 15 1 0 -1.080919 1.208481 -1.757385 16 1 0 -0.593450 2.469246 -0.566876 17 16 0 -1.835068 -0.005683 0.334721 18 8 0 -1.648531 -0.037837 1.744412 19 8 0 -3.094795 0.011504 -0.338098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0677406 0.6823785 0.6337177 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8824173495 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001383 -0.006066 -0.000071 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261446122511E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947667 0.003080222 -0.002132490 2 6 -0.000392437 -0.003623147 0.003164961 3 6 -0.000395995 -0.003478494 -0.003210600 4 6 0.000952213 0.003034994 0.002104832 5 6 -0.001015155 -0.003791736 -0.003073825 6 6 -0.001000823 -0.003837887 0.003118091 7 1 -0.000570198 -0.000210424 -0.000423838 8 1 -0.000567022 -0.000207037 0.000396454 9 1 0.000021515 0.000143673 -0.000079871 10 1 0.000010888 0.000128909 0.000071180 11 6 0.016436812 -0.006688059 0.016027442 12 1 -0.000401567 -0.000398982 0.000392178 13 1 -0.000062044 -0.000299921 0.000639466 14 6 0.016538423 -0.006736007 -0.016693549 15 1 -0.000323159 -0.000451851 -0.000384786 16 1 -0.000065629 -0.000384660 -0.000612596 17 16 -0.032367325 0.021656012 0.000723725 18 8 0.001177424 0.002818815 -0.000022932 19 8 0.001076410 -0.000754419 -0.000003842 ------------------------------------------------------------------- Cartesian Forces: Max 0.032367325 RMS 0.007041595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023089042 RMS 0.003347898 Search for a local minimum. Step number 22 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 21 22 DE= -8.67D-04 DEPred=-9.07D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 3.4782D+00 1.1842D+00 Trust test= 9.55D-01 RLast= 3.95D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 -1 1 1 0 0 0 0 0 -1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.01418 0.01487 0.01688 0.02033 Eigenvalues --- 0.02101 0.02103 0.02125 0.02134 0.02157 Eigenvalues --- 0.02792 0.03348 0.04179 0.04742 0.05474 Eigenvalues --- 0.05672 0.06051 0.07163 0.07974 0.09344 Eigenvalues --- 0.09459 0.11206 0.11352 0.15713 0.15997 Eigenvalues --- 0.15999 0.16283 0.20980 0.21988 0.22117 Eigenvalues --- 0.23889 0.30737 0.31350 0.31887 0.32604 Eigenvalues --- 0.32607 0.32864 0.34654 0.34879 0.34994 Eigenvalues --- 0.35142 0.37660 0.41706 0.46088 0.48969 Eigenvalues --- 0.54302 0.72192 0.97080 0.979761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.75956874D-04 EMin= 4.38110090D-03 Quartic linear search produced a step of 0.17725. Iteration 1 RMS(Cart)= 0.02205238 RMS(Int)= 0.00028947 Iteration 2 RMS(Cart)= 0.00029535 RMS(Int)= 0.00007295 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007295 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72649 -0.00124 -0.00003 0.00362 0.00357 2.73006 R2 2.58711 -0.00420 0.00159 -0.01453 -0.01293 2.57418 R3 2.05969 -0.00043 -0.00006 -0.00194 -0.00200 2.05769 R4 2.71326 -0.00235 0.00522 0.00188 0.00702 2.72028 R5 2.66117 -0.00626 -0.00357 -0.01299 -0.01659 2.64459 R6 2.72516 -0.00123 -0.00005 0.00357 0.00351 2.72867 R7 2.66475 -0.00627 -0.00362 -0.01333 -0.01697 2.64778 R8 2.58735 -0.00415 0.00158 -0.01443 -0.01284 2.57450 R9 2.05965 -0.00041 -0.00007 -0.00190 -0.00197 2.05768 R10 2.70527 0.00141 0.00031 0.00670 0.00704 2.71231 R11 2.05743 0.00016 -0.00026 0.00057 0.00031 2.05774 R12 2.05758 0.00014 -0.00026 0.00054 0.00028 2.05786 R13 2.04895 0.00063 0.00030 0.00312 0.00342 2.05237 R14 2.04835 -0.00060 -0.00006 -0.00106 -0.00112 2.04723 R15 4.32747 -0.02254 0.00000 0.00000 0.00000 4.32747 R16 2.04694 0.00061 0.00032 0.00303 0.00335 2.05030 R17 2.04689 -0.00057 -0.00003 -0.00093 -0.00096 2.04593 R18 4.39156 -0.02309 0.00000 0.00000 0.00000 4.39156 R19 2.68784 0.00172 0.00024 0.00161 0.00185 2.68969 R20 2.69900 0.00025 0.00011 -0.00050 -0.00039 2.69860 A1 2.11268 -0.00030 -0.00014 -0.00069 -0.00088 2.11180 A2 2.06196 -0.00026 0.00033 -0.00608 -0.00574 2.05623 A3 2.10841 0.00056 -0.00015 0.00672 0.00659 2.11500 A4 2.06861 0.00021 -0.00029 -0.00099 -0.00127 2.06734 A5 2.11372 0.00103 0.00223 0.00065 0.00302 2.11675 A6 2.08776 -0.00132 -0.00258 0.00031 -0.00248 2.08528 A7 2.06971 0.00025 -0.00022 -0.00079 -0.00100 2.06871 A8 2.08590 -0.00144 -0.00266 0.00005 -0.00283 2.08307 A9 2.11405 0.00111 0.00221 0.00063 0.00298 2.11703 A10 2.11259 -0.00033 -0.00017 -0.00080 -0.00102 2.11157 A11 2.06232 -0.00024 0.00032 -0.00602 -0.00569 2.05664 A12 2.10815 0.00057 -0.00012 0.00677 0.00667 2.11483 A13 2.10025 0.00007 0.00046 0.00199 0.00244 2.10270 A14 2.11344 -0.00004 -0.00073 0.00401 0.00327 2.11671 A15 2.06942 -0.00004 0.00026 -0.00593 -0.00567 2.06375 A16 2.10043 0.00009 0.00046 0.00203 0.00248 2.10291 A17 2.11339 -0.00005 -0.00073 0.00399 0.00325 2.11664 A18 2.06929 -0.00004 0.00026 -0.00595 -0.00568 2.06360 A19 2.12841 0.00058 0.00080 -0.00240 -0.00181 2.12660 A20 2.08928 -0.00061 0.00293 0.00631 0.00926 2.09853 A21 1.64038 0.00031 -0.00375 -0.00001 -0.00390 1.63648 A22 1.96010 0.00016 -0.00055 -0.00019 -0.00080 1.95930 A23 1.55841 -0.00125 -0.00451 -0.00739 -0.01187 1.54655 A24 1.94937 0.00077 0.00187 -0.00155 0.00042 1.94979 A25 2.13341 0.00058 0.00087 -0.00228 -0.00162 2.13179 A26 2.09187 -0.00057 0.00290 0.00639 0.00931 2.10117 A27 1.62657 0.00037 -0.00377 -0.00030 -0.00420 1.62237 A28 1.96345 0.00014 -0.00081 -0.00036 -0.00122 1.96223 A29 1.54019 -0.00127 -0.00464 -0.00790 -0.01251 1.52768 A30 1.95907 0.00068 0.00218 -0.00127 0.00100 1.96007 A31 1.31862 0.00378 -0.00306 -0.00298 -0.00631 1.31231 A32 2.04084 -0.00219 -0.00072 -0.01888 -0.01980 2.02104 A33 1.83484 0.00032 0.00169 0.01717 0.01891 1.85376 A34 2.04599 -0.00213 -0.00047 -0.01804 -0.01873 2.02726 A35 1.83228 0.00028 0.00168 0.01741 0.01914 1.85142 A36 2.19301 0.00105 -0.00010 0.00428 0.00431 2.19732 D1 0.04985 0.00005 -0.00123 -0.00891 -0.01011 0.03974 D2 3.01763 -0.00065 -0.00596 -0.00908 -0.01508 3.00255 D3 -3.10888 -0.00003 0.00059 -0.01248 -0.01185 -3.12073 D4 -0.14111 -0.00073 -0.00413 -0.01264 -0.01681 -0.15793 D5 -0.04984 -0.00006 0.00117 0.00888 0.01005 -0.03979 D6 3.10535 -0.00007 0.00231 0.00269 0.00498 3.11033 D7 3.10936 0.00003 -0.00071 0.01267 0.01197 3.12132 D8 -0.01865 0.00003 0.00043 0.00648 0.00690 -0.01174 D9 -0.00127 0.00002 0.00009 0.00025 0.00034 -0.00093 D10 2.96640 -0.00042 -0.00439 -0.00037 -0.00471 2.96169 D11 -2.97169 0.00047 0.00433 0.00037 0.00465 -2.96703 D12 -0.00402 0.00003 -0.00015 -0.00024 -0.00039 -0.00441 D13 2.47890 -0.00005 0.02018 0.01212 0.03233 2.51123 D14 -0.17529 -0.00044 0.01356 0.00306 0.01659 -0.15870 D15 -2.23452 -0.00129 0.01239 0.00245 0.01481 -2.21970 D16 -0.83840 -0.00061 0.01560 0.01182 0.02744 -0.81096 D17 2.79060 -0.00099 0.00899 0.00277 0.01170 2.80231 D18 0.73138 -0.00185 0.00781 0.00215 0.00992 0.74130 D19 -0.04816 -0.00008 0.00110 0.00851 0.00957 -0.03859 D20 3.11000 0.00002 -0.00068 0.01220 0.01149 3.12149 D21 -3.01291 0.00063 0.00608 0.00920 0.01533 -2.99758 D22 0.14525 0.00073 0.00431 0.01289 0.01725 0.16250 D23 0.85934 0.00067 -0.01538 -0.01087 -0.02627 0.83306 D24 -2.79623 0.00100 -0.00865 -0.00243 -0.01103 -2.80726 D25 -0.74030 0.00191 -0.00780 -0.00192 -0.00968 -0.74998 D26 -2.46072 0.00012 -0.02020 -0.01165 -0.03189 -2.49261 D27 0.16690 0.00045 -0.01347 -0.00321 -0.01665 0.15026 D28 2.22283 0.00136 -0.01262 -0.00270 -0.01530 2.20753 D29 0.04992 0.00007 -0.00115 -0.00868 -0.00983 0.04010 D30 -3.10520 0.00008 -0.00225 -0.00267 -0.00491 -3.11011 D31 -3.10867 -0.00004 0.00067 -0.01259 -0.01192 -3.12060 D32 0.01939 -0.00003 -0.00042 -0.00659 -0.00701 0.01238 D33 -0.00051 0.00000 0.00002 -0.00006 -0.00003 -0.00054 D34 3.12784 0.00001 -0.00109 0.00606 0.00494 3.13278 D35 -3.12891 -0.00001 0.00109 -0.00598 -0.00487 -3.13378 D36 -0.00057 0.00000 -0.00002 0.00013 0.00011 -0.00046 D37 0.83073 0.00021 0.00965 0.00113 0.01085 0.84158 D38 -1.15052 0.00081 0.01152 0.02158 0.03304 -1.11748 D39 2.60991 0.00128 0.01042 0.01532 0.02578 2.63569 D40 -1.29822 -0.00028 0.00947 0.00409 0.01356 -1.28466 D41 3.00371 0.00031 0.01133 0.02454 0.03574 3.03945 D42 0.48096 0.00079 0.01023 0.01828 0.02849 0.50944 D43 2.99874 -0.00004 0.01167 0.00772 0.01943 3.01817 D44 1.01749 0.00055 0.01354 0.02817 0.04161 1.05910 D45 -1.50526 0.00103 0.01244 0.02191 0.03436 -1.47091 D46 -0.83132 -0.00017 -0.00970 -0.00104 -0.01082 -0.84214 D47 1.14383 -0.00081 -0.01188 -0.02256 -0.03439 1.10944 D48 -2.61374 -0.00127 -0.01048 -0.01493 -0.02546 -2.63920 D49 1.30135 0.00035 -0.00922 -0.00369 -0.01290 1.28845 D50 -3.00668 -0.00029 -0.01140 -0.02521 -0.03647 -3.04316 D51 -0.48107 -0.00076 -0.01000 -0.01758 -0.02755 -0.50861 D52 -2.99833 0.00005 -0.01175 -0.00769 -0.01948 -3.01781 D53 -1.02318 -0.00059 -0.01393 -0.02921 -0.04305 -1.06623 D54 1.50244 -0.00106 -0.01253 -0.02158 -0.03413 1.46831 Item Value Threshold Converged? Maximum Force 0.005015 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.135541 0.001800 NO RMS Displacement 0.022111 0.001200 NO Predicted change in Energy=-3.187287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065892 1.884761 1.426300 2 6 0 -0.398658 0.702286 0.738500 3 6 0 -0.399316 0.702008 -0.701010 4 6 0 0.062932 1.883172 -1.391065 5 6 0 0.449199 2.992532 -0.701017 6 6 0 0.450962 2.993092 0.734275 7 1 0 0.080703 1.866454 2.514927 8 1 0 0.075700 1.863754 -2.479693 9 1 0 0.771006 3.895777 -1.217072 10 1 0 0.774492 3.896716 1.248716 11 6 0 -0.635372 -0.496438 -1.387459 12 1 0 -1.460249 -1.153135 -1.126950 13 1 0 -0.342634 -0.597283 -2.425617 14 6 0 -0.638782 -0.491912 1.427492 15 1 0 -1.452420 -1.158416 1.161173 16 1 0 -0.342166 -0.595604 2.463550 17 16 0 0.710043 -1.729499 -0.004158 18 8 0 2.091488 -1.387014 -0.017069 19 8 0 0.175669 -3.053788 -0.004835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444688 0.000000 3 C 2.478058 1.439511 0.000000 4 C 2.817367 2.478428 1.443952 0.000000 5 C 2.428900 2.834836 2.442637 1.362369 0.000000 6 C 1.362195 2.443290 2.834093 2.428902 1.435293 7 H 1.088882 2.177330 3.453781 3.906069 3.427263 8 H 3.906061 3.454098 2.176926 1.088876 2.139470 9 H 3.395406 3.923106 3.440368 2.140613 1.088910 10 H 2.140470 3.441073 3.922425 3.395456 2.173665 11 C 3.752215 2.452075 1.401145 2.479956 3.717581 12 H 4.251705 2.837158 2.179118 3.407197 4.584099 13 H 4.600510 3.421060 2.160008 2.717983 4.060543 14 C 2.478940 1.399456 2.452205 3.752025 4.225589 15 H 3.411230 2.179743 2.835125 4.249878 4.930951 16 H 2.719304 2.159516 3.420746 4.600706 4.849274 17 S 3.940053 2.773867 2.761976 3.923475 4.780296 18 O 4.109849 3.337197 3.322031 4.086198 4.727083 19 O 5.142904 3.871755 3.862806 5.129124 6.092411 6 7 8 9 10 6 C 0.000000 7 H 2.139422 0.000000 8 H 3.427217 4.994623 0.000000 9 H 2.173712 4.303776 2.491341 0.000000 10 H 1.088970 2.491304 4.303751 2.465790 0.000000 11 C 4.225955 4.617861 2.696128 4.615028 5.313844 12 H 4.930323 4.975511 3.645637 5.520700 6.011559 13 H 4.848247 5.536983 2.496924 4.784178 5.911405 14 C 3.716631 2.694822 4.617980 5.313477 4.614040 15 H 4.586952 3.651432 4.972380 6.012033 5.524596 16 H 4.061796 2.498638 5.537030 5.912583 4.785780 17 S 4.786990 4.435396 4.409323 5.754877 5.764386 18 O 4.737211 4.586863 4.549220 5.575980 5.590571 19 O 6.098100 5.528743 5.506099 7.079576 7.087981 11 12 13 14 15 11 C 0.000000 12 H 1.086065 0.000000 13 H 1.083345 1.801269 0.000000 14 C 2.814956 2.763547 3.865909 0.000000 15 H 2.757046 2.288142 3.796255 1.084970 0.000000 16 H 3.863427 3.801662 4.889167 1.082659 1.801557 17 S 2.290000 2.510582 2.872891 2.323913 2.521979 18 O 3.179128 3.728454 3.514218 3.215950 3.741629 19 O 3.018190 2.747335 3.487583 3.045997 2.757296 16 17 18 19 16 H 0.000000 17 S 2.912464 0.000000 18 O 3.564052 1.423324 0.000000 19 O 3.521895 1.428039 2.539418 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835709 1.405964 -0.026106 2 6 0 0.684925 0.733681 -0.583650 3 6 0 0.675207 -0.705638 -0.605022 4 6 0 1.815766 -1.410996 -0.069678 5 6 0 2.899229 -0.734823 0.404608 6 6 0 2.909122 0.700261 0.427042 7 1 0 1.823566 2.494389 0.003011 8 1 0 1.788311 -2.499517 -0.073980 9 1 0 3.773762 -1.262141 0.782564 10 1 0 3.790702 1.203282 0.821559 11 6 0 -0.507817 -1.379618 -0.935797 12 1 0 -1.102191 -1.102709 -1.801579 13 1 0 -0.636152 -2.420940 -0.665953 14 6 0 -0.484506 1.434993 -0.898404 15 1 0 -1.092937 1.185058 -1.761250 16 1 0 -0.602288 2.467595 -0.595074 17 16 0 -1.824677 -0.005781 0.337997 18 8 0 -1.581825 -0.040453 1.740021 19 8 0 -3.107393 0.011020 -0.289421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0639243 0.6891161 0.6404306 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4243885403 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000514 -0.002516 -0.000033 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222245467131E-02 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247933 -0.000510782 0.000143709 2 6 0.000031033 -0.000872941 0.000464627 3 6 0.000102787 -0.000701323 -0.000410335 4 6 -0.000239925 -0.000466585 -0.000118813 5 6 0.000358436 0.000939248 -0.000670092 6 6 0.000363061 0.000933890 0.000667232 7 1 -0.000209065 -0.000021309 0.000367119 8 1 -0.000205346 -0.000016405 -0.000381559 9 1 0.000126473 0.000284073 -0.000208852 10 1 0.000122124 0.000277955 0.000203734 11 6 0.012465080 -0.009340205 0.012283507 12 1 -0.000144011 -0.000445995 -0.000243716 13 1 0.000050497 -0.000136255 0.000210707 14 6 0.012754217 -0.009291979 -0.012998004 15 1 -0.000097534 -0.000473539 0.000246003 16 1 0.000046311 -0.000191938 -0.000225699 17 16 -0.026677443 0.018334776 0.000658120 18 8 0.000741487 0.002039118 0.000013774 19 8 0.000659752 -0.000339805 -0.000001463 ------------------------------------------------------------------- Cartesian Forces: Max 0.026677443 RMS 0.005730135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019226390 RMS 0.002675817 Search for a local minimum. Step number 23 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 21 22 23 DE= -3.92D-04 DEPred=-3.19D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 3.4782D+00 4.8010D-01 Trust test= 1.23D+00 RLast= 1.60D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 0 0 0 0 -1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00605 0.01427 0.01444 0.01691 0.01871 Eigenvalues --- 0.02101 0.02103 0.02109 0.02134 0.02140 Eigenvalues --- 0.02759 0.03168 0.03690 0.04663 0.05220 Eigenvalues --- 0.05434 0.05633 0.07242 0.08025 0.09025 Eigenvalues --- 0.09392 0.10113 0.11349 0.15719 0.15997 Eigenvalues --- 0.15999 0.16260 0.20869 0.21992 0.22197 Eigenvalues --- 0.23848 0.30650 0.31276 0.31933 0.32604 Eigenvalues --- 0.32607 0.32756 0.34631 0.34879 0.34994 Eigenvalues --- 0.35324 0.38783 0.41724 0.46091 0.48950 Eigenvalues --- 0.53958 0.78936 0.96611 0.982211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59820988D-04 EMin= 6.04996601D-03 Quartic linear search produced a step of 0.33094. Iteration 1 RMS(Cart)= 0.01040766 RMS(Int)= 0.00015630 Iteration 2 RMS(Cart)= 0.00014015 RMS(Int)= 0.00008357 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008357 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73006 0.00061 0.00118 -0.00410 -0.00292 2.72714 R2 2.57418 0.00134 -0.00428 0.00998 0.00571 2.57988 R3 2.05769 0.00036 -0.00066 0.00136 0.00070 2.05839 R4 2.72028 -0.00194 0.00232 0.00866 0.01089 2.73117 R5 2.64459 -0.00135 -0.00549 -0.00328 -0.00881 2.63578 R6 2.72867 0.00066 0.00116 -0.00386 -0.00271 2.72597 R7 2.64778 -0.00117 -0.00562 -0.00184 -0.00750 2.64028 R8 2.57450 0.00134 -0.00425 0.00995 0.00571 2.58021 R9 2.05768 0.00038 -0.00065 0.00138 0.00073 2.05841 R10 2.71231 0.00129 0.00233 -0.00374 -0.00139 2.71092 R11 2.05774 0.00037 0.00010 -0.00031 -0.00021 2.05753 R12 2.05786 0.00036 0.00009 -0.00034 -0.00024 2.05761 R13 2.05237 0.00032 0.00113 0.00137 0.00251 2.05487 R14 2.04723 -0.00018 -0.00037 -0.00124 -0.00161 2.04561 R15 4.32747 -0.01865 0.00000 0.00000 0.00000 4.32747 R16 2.05030 0.00030 0.00111 0.00121 0.00232 2.05262 R17 2.04593 -0.00018 -0.00032 -0.00138 -0.00169 2.04423 R18 4.39156 -0.01923 0.00000 0.00000 0.00000 4.39156 R19 2.68969 0.00121 0.00061 0.00255 0.00317 2.69286 R20 2.69860 0.00007 -0.00013 0.00018 0.00005 2.69865 A1 2.11180 0.00012 -0.00029 0.00302 0.00269 2.11449 A2 2.05623 -0.00016 -0.00190 0.00089 -0.00099 2.05523 A3 2.11500 0.00003 0.00218 -0.00390 -0.00170 2.11330 A4 2.06734 0.00038 -0.00042 -0.00111 -0.00153 2.06581 A5 2.11675 0.00096 0.00100 -0.00132 -0.00024 2.11651 A6 2.08528 -0.00143 -0.00082 0.00278 0.00187 2.08715 A7 2.06871 0.00036 -0.00033 -0.00122 -0.00155 2.06715 A8 2.08307 -0.00153 -0.00094 0.00243 0.00140 2.08447 A9 2.11703 0.00108 0.00099 -0.00082 0.00026 2.11729 A10 2.11157 0.00012 -0.00034 0.00300 0.00262 2.11420 A11 2.05664 -0.00015 -0.00188 0.00090 -0.00096 2.05568 A12 2.11483 0.00003 0.00221 -0.00389 -0.00167 2.11316 A13 2.10270 -0.00050 0.00081 -0.00160 -0.00081 2.10189 A14 2.11671 0.00021 0.00108 -0.00321 -0.00212 2.11459 A15 2.06375 0.00029 -0.00188 0.00481 0.00294 2.06669 A16 2.10291 -0.00049 0.00082 -0.00161 -0.00081 2.10210 A17 2.11664 0.00021 0.00108 -0.00321 -0.00213 2.11452 A18 2.06360 0.00028 -0.00188 0.00482 0.00295 2.06655 A19 2.12660 0.00084 -0.00060 0.00228 0.00166 2.12825 A20 2.09853 -0.00071 0.00306 0.00096 0.00403 2.10257 A21 1.63648 0.00014 -0.00129 0.00703 0.00577 1.64225 A22 1.95930 -0.00004 -0.00027 -0.00079 -0.00113 1.95817 A23 1.54655 -0.00101 -0.00393 -0.00241 -0.00635 1.54019 A24 1.94979 0.00083 0.00014 -0.01028 -0.01018 1.93961 A25 2.13179 0.00085 -0.00054 0.00268 0.00211 2.13391 A26 2.10117 -0.00071 0.00308 0.00154 0.00463 2.10580 A27 1.62237 0.00028 -0.00139 0.00725 0.00589 1.62826 A28 1.96223 -0.00004 -0.00040 -0.00141 -0.00191 1.96032 A29 1.52768 -0.00102 -0.00414 -0.00316 -0.00732 1.52036 A30 1.96007 0.00071 0.00033 -0.01089 -0.01060 1.94947 A31 1.31231 0.00380 -0.00209 0.00525 0.00301 1.31531 A32 2.02104 -0.00173 -0.00655 -0.02203 -0.02890 1.99215 A33 1.85376 -0.00017 0.00626 0.01694 0.02306 1.87682 A34 2.02726 -0.00172 -0.00620 -0.02212 -0.02864 1.99863 A35 1.85142 -0.00018 0.00634 0.01690 0.02310 1.87452 A36 2.19732 0.00106 0.00142 0.00605 0.00781 2.20512 D1 0.03974 0.00015 -0.00335 -0.00707 -0.01041 0.02933 D2 3.00255 -0.00055 -0.00499 -0.00460 -0.00959 2.99296 D3 -3.12073 0.00012 -0.00392 -0.00662 -0.01054 -3.13127 D4 -0.15793 -0.00059 -0.00556 -0.00415 -0.00972 -0.16764 D5 -0.03979 -0.00015 0.00332 0.00716 0.01049 -0.02930 D6 3.11033 -0.00005 0.00165 0.00709 0.00874 3.11906 D7 3.12132 -0.00011 0.00396 0.00664 0.01061 3.13193 D8 -0.01174 0.00000 0.00228 0.00657 0.00886 -0.00289 D9 -0.00093 0.00002 0.00011 0.00007 0.00018 -0.00075 D10 2.96169 -0.00040 -0.00156 0.00238 0.00084 2.96253 D11 -2.96703 0.00046 0.00154 -0.00193 -0.00041 -2.96745 D12 -0.00441 0.00004 -0.00013 0.00038 0.00025 -0.00417 D13 2.51123 -0.00015 0.01070 -0.01486 -0.00416 2.50707 D14 -0.15870 -0.00036 0.00549 -0.02161 -0.01611 -0.17480 D15 -2.21970 -0.00115 0.00490 -0.01394 -0.00902 -2.22872 D16 -0.81096 -0.00067 0.00908 -0.01276 -0.00367 -0.81463 D17 2.80231 -0.00088 0.00387 -0.01951 -0.01562 2.78669 D18 0.74130 -0.00167 0.00328 -0.01184 -0.00853 0.73277 D19 -0.03859 -0.00018 0.00317 0.00700 0.01016 -0.02843 D20 3.12149 -0.00013 0.00380 0.00654 0.01034 3.13183 D21 -2.99758 0.00052 0.00507 0.00429 0.00937 -2.98821 D22 0.16250 0.00058 0.00571 0.00384 0.00955 0.17205 D23 0.83306 0.00070 -0.00869 0.01331 0.00461 0.83767 D24 -2.80726 0.00090 -0.00365 0.01890 0.01523 -2.79203 D25 -0.74998 0.00174 -0.00320 0.01162 0.00838 -0.74160 D26 -2.49261 0.00019 -0.01055 0.01566 0.00510 -2.48751 D27 0.15026 0.00039 -0.00551 0.02124 0.01573 0.16598 D28 2.20753 0.00123 -0.00506 0.01396 0.00888 2.21641 D29 0.04010 0.00015 -0.00325 -0.00721 -0.01047 0.02963 D30 -3.11011 0.00005 -0.00162 -0.00712 -0.00875 -3.11885 D31 -3.12060 0.00010 -0.00395 -0.00669 -0.01065 -3.13124 D32 0.01238 0.00000 -0.00232 -0.00660 -0.00892 0.00346 D33 -0.00054 0.00001 -0.00001 0.00006 0.00005 -0.00049 D34 3.13278 -0.00009 0.00164 0.00009 0.00173 3.13451 D35 -3.13378 0.00010 -0.00161 0.00001 -0.00160 -3.13538 D36 -0.00046 0.00000 0.00004 0.00004 0.00008 -0.00038 D37 0.84158 0.00050 0.00359 -0.01360 -0.00997 0.83162 D38 -1.11748 0.00069 0.01093 0.00693 0.01769 -1.09980 D39 2.63569 0.00125 0.00853 0.00211 0.01078 2.64647 D40 -1.28466 -0.00029 0.00449 -0.01582 -0.01128 -1.29594 D41 3.03945 -0.00009 0.01183 0.00471 0.01637 3.05583 D42 0.50944 0.00046 0.00943 -0.00011 0.00947 0.51891 D43 3.01817 0.00006 0.00643 -0.01244 -0.00600 3.01217 D44 1.05910 0.00026 0.01377 0.00809 0.02166 1.08076 D45 -1.47091 0.00081 0.01137 0.00327 0.01475 -1.45615 D46 -0.84214 -0.00050 -0.00358 0.01360 0.00998 -0.83215 D47 1.10944 -0.00067 -0.01138 -0.00684 -0.01804 1.09140 D48 -2.63920 -0.00125 -0.00843 -0.00213 -0.01070 -2.64990 D49 1.28845 0.00031 -0.00427 0.01605 0.01172 1.30017 D50 -3.04316 0.00013 -0.01207 -0.00440 -0.01631 -3.05946 D51 -0.50861 -0.00044 -0.00912 0.00031 -0.00896 -0.51758 D52 -3.01781 -0.00009 -0.00645 0.01175 0.00529 -3.01252 D53 -1.06623 -0.00026 -0.01425 -0.00870 -0.02273 -1.08897 D54 1.46831 -0.00083 -0.01129 -0.00399 -0.01539 1.45292 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.050128 0.001800 NO RMS Displacement 0.010424 0.001200 NO Predicted change in Energy=-1.591801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061201 1.884941 1.426479 2 6 0 -0.399900 0.701487 0.741293 3 6 0 -0.400495 0.701264 -0.703979 4 6 0 0.058628 1.883484 -1.391312 5 6 0 0.454279 2.992830 -0.700585 6 6 0 0.455813 2.993330 0.733969 7 1 0 0.066751 1.870784 2.515625 8 1 0 0.062432 1.868276 -2.480460 9 1 0 0.780989 3.892640 -1.219319 10 1 0 0.784011 3.893482 1.251257 11 6 0 -0.633333 -0.493277 -1.390247 12 1 0 -1.460022 -1.151823 -1.134663 13 1 0 -0.329142 -0.600946 -2.423526 14 6 0 -0.636383 -0.488026 1.430196 15 1 0 -1.450970 -1.157336 1.168854 16 1 0 -0.328321 -0.598866 2.461225 17 16 0 0.696290 -1.740081 -0.003999 18 8 0 2.069737 -1.360487 -0.017162 19 8 0 0.186923 -3.074214 -0.004659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443142 0.000000 3 C 2.480545 1.445272 0.000000 4 C 2.817792 2.481001 1.442519 0.000000 5 C 2.430293 2.838817 2.445796 1.365391 0.000000 6 C 1.365215 2.446394 2.838049 2.430295 1.434555 7 H 1.089253 2.175609 3.457159 3.906966 3.428289 8 H 3.906975 3.457577 2.175340 1.089261 2.141523 9 H 3.398411 3.927079 3.441853 2.141984 1.088799 10 H 2.141820 3.442461 3.926354 3.398447 2.174761 11 C 3.751299 2.454672 1.397178 2.475439 3.716379 12 H 4.253880 2.842151 2.177617 3.403711 4.585969 13 H 4.599406 3.423071 2.158167 2.718128 4.061711 14 C 2.473381 1.394795 2.454539 3.750734 4.224468 15 H 3.407122 2.177792 2.839965 4.252049 4.934435 16 H 2.718773 2.157362 3.422582 4.599329 4.848688 17 S 3.948466 2.778191 2.766419 3.932107 4.790015 18 O 4.080578 3.305465 3.290074 4.056624 4.693415 19 O 5.163059 3.893164 3.884372 5.149567 6.112676 6 7 8 9 10 6 C 0.000000 7 H 2.141442 0.000000 8 H 3.428272 4.996088 0.000000 9 H 2.174818 4.306721 2.490953 0.000000 10 H 1.088841 2.490862 4.306721 2.470578 0.000000 11 C 4.225513 4.618954 2.692506 4.611484 5.313197 12 H 4.934014 4.979135 3.640060 5.520498 6.015263 13 H 4.848170 5.537273 2.500726 4.782762 5.911262 14 C 3.714494 2.690082 4.618846 5.312166 4.609463 15 H 4.588352 3.645104 4.976165 6.015585 5.523829 16 H 4.062284 2.501642 5.537123 5.911903 4.783565 17 S 4.796624 4.447828 4.422089 5.762960 5.772382 18 O 4.703687 4.568159 4.530124 5.540884 5.555734 19 O 6.118249 5.551512 5.529313 7.096856 7.105113 11 12 13 14 15 11 C 0.000000 12 H 1.087392 0.000000 13 H 1.082492 1.800978 0.000000 14 C 2.820450 2.774438 3.867599 0.000000 15 H 2.767400 2.303541 3.804374 1.086198 0.000000 16 H 3.864973 3.810107 4.884751 1.081762 1.800681 17 S 2.290000 2.504821 2.864131 2.323914 2.515135 18 O 3.153412 3.708308 3.481682 3.190474 3.720657 19 O 3.042024 2.772169 3.497756 3.070018 2.781052 16 17 18 19 16 H 0.000000 17 S 2.903365 0.000000 18 O 3.531735 1.424999 0.000000 19 O 3.531771 1.428065 2.545979 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836762 1.406260 -0.033487 2 6 0 0.683231 0.736269 -0.584065 3 6 0 0.673573 -0.708821 -0.604914 4 6 0 1.817006 -1.411148 -0.075613 5 6 0 2.901127 -0.734175 0.404680 6 6 0 2.910928 0.700183 0.426334 7 1 0 1.829400 2.495308 -0.013667 8 1 0 1.794432 -2.500103 -0.088111 9 1 0 3.773004 -1.264015 0.784922 10 1 0 3.789838 1.206219 0.822590 11 6 0 -0.506672 -1.382897 -0.928561 12 1 0 -1.105311 -1.111225 -1.794729 13 1 0 -0.641714 -2.419358 -0.646954 14 6 0 -0.482730 1.437211 -0.891748 15 1 0 -1.096326 1.191936 -1.753819 16 1 0 -0.607663 2.464783 -0.577588 17 16 0 -1.832570 -0.005440 0.331879 18 8 0 -1.548112 -0.040021 1.727769 19 8 0 -3.128625 0.010795 -0.267577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0729121 0.6888362 0.6388124 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4261209260 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000166 -0.001265 -0.000024 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209897486633E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255108 0.002659465 -0.000902273 2 6 0.000306935 0.001669102 -0.004592383 3 6 0.000293282 0.001350933 0.004306506 4 6 0.001195434 0.002528064 0.000948917 5 6 -0.000627421 -0.001779968 -0.002015003 6 6 -0.000623473 -0.001782974 0.002018598 7 1 0.000020553 0.000059649 0.000176733 8 1 0.000023780 0.000054489 -0.000174889 9 1 -0.000007483 0.000294708 -0.000064339 10 1 -0.000007916 0.000296590 0.000062293 11 6 0.010482549 -0.013118276 0.011636206 12 1 0.000070959 0.000055971 -0.000406553 13 1 -0.000121873 0.000204505 -0.000442316 14 6 0.010728080 -0.013693756 -0.012065100 15 1 0.000021023 -0.000001542 0.000392144 16 1 -0.000113820 0.000176170 0.000484608 17 16 -0.023199007 0.020118049 0.000612046 18 8 -0.000405466 0.000392986 0.000043072 19 8 0.000708756 0.000515835 -0.000018266 ------------------------------------------------------------------- Cartesian Forces: Max 0.023199007 RMS 0.005756661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018666477 RMS 0.002636335 Search for a local minimum. Step number 24 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 21 22 23 24 DE= -1.23D-04 DEPred=-1.59D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 3.4782D+00 3.0156D-01 Trust test= 7.76D-01 RLast= 1.01D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 0 0 0 -1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00447 0.01421 0.01425 0.01690 0.01989 Eigenvalues --- 0.02101 0.02103 0.02109 0.02134 0.02138 Eigenvalues --- 0.02769 0.03170 0.03764 0.04671 0.05264 Eigenvalues --- 0.05448 0.05614 0.07315 0.08034 0.08368 Eigenvalues --- 0.09406 0.10190 0.11608 0.15694 0.15997 Eigenvalues --- 0.16000 0.16264 0.20910 0.21996 0.22308 Eigenvalues --- 0.23853 0.31112 0.31297 0.32604 0.32607 Eigenvalues --- 0.32727 0.33274 0.34879 0.34946 0.34994 Eigenvalues --- 0.35499 0.41214 0.41733 0.46093 0.49047 Eigenvalues --- 0.61698 0.82393 0.96842 0.997911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-8.34820738D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82667 0.17333 Iteration 1 RMS(Cart)= 0.00865980 RMS(Int)= 0.00004576 Iteration 2 RMS(Cart)= 0.00004843 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72714 0.00142 0.00051 0.00418 0.00469 2.73183 R2 2.57988 -0.00200 -0.00099 -0.00552 -0.00651 2.57337 R3 2.05839 0.00018 -0.00012 0.00031 0.00019 2.05858 R4 2.73117 -0.00507 -0.00189 -0.00455 -0.00643 2.72474 R5 2.63578 0.00215 0.00153 -0.00085 0.00069 2.63647 R6 2.72597 0.00129 0.00047 0.00395 0.00442 2.73039 R7 2.64028 0.00170 0.00130 -0.00168 -0.00037 2.63991 R8 2.58021 -0.00198 -0.00099 -0.00551 -0.00649 2.57372 R9 2.05841 0.00017 -0.00013 0.00034 0.00021 2.05862 R10 2.71092 0.00090 0.00024 0.00495 0.00519 2.71611 R11 2.05753 0.00027 0.00004 0.00090 0.00093 2.05846 R12 2.05761 0.00027 0.00004 0.00088 0.00092 2.05853 R13 2.05487 -0.00018 -0.00043 0.00046 0.00003 2.05490 R14 2.04561 0.00037 0.00028 0.00021 0.00049 2.04611 R15 4.32747 -0.01809 0.00000 0.00000 0.00000 4.32747 R16 2.05262 -0.00011 -0.00040 0.00058 0.00017 2.05279 R17 2.04423 0.00041 0.00029 0.00030 0.00060 2.04483 R18 4.39156 -0.01867 0.00000 0.00000 0.00000 4.39156 R19 2.69286 -0.00029 -0.00055 0.00094 0.00039 2.69325 R20 2.69865 -0.00073 -0.00001 -0.00045 -0.00046 2.69819 A1 2.11449 -0.00005 -0.00047 0.00047 0.00000 2.11449 A2 2.05523 0.00009 0.00017 -0.00292 -0.00275 2.05248 A3 2.11330 -0.00004 0.00029 0.00240 0.00269 2.11600 A4 2.06581 0.00030 0.00027 -0.00027 0.00000 2.06581 A5 2.11651 0.00122 0.00004 0.00161 0.00166 2.11817 A6 2.08715 -0.00159 -0.00032 -0.00142 -0.00175 2.08539 A7 2.06715 0.00030 0.00027 -0.00015 0.00012 2.06727 A8 2.08447 -0.00153 -0.00024 -0.00148 -0.00173 2.08274 A9 2.11729 0.00116 -0.00004 0.00159 0.00156 2.11884 A10 2.11420 -0.00001 -0.00045 0.00048 0.00003 2.11422 A11 2.05568 0.00007 0.00017 -0.00294 -0.00278 2.05290 A12 2.11316 -0.00006 0.00029 0.00241 0.00269 2.11585 A13 2.10189 -0.00027 0.00014 -0.00024 -0.00009 2.10179 A14 2.11459 0.00021 0.00037 0.00276 0.00312 2.11771 A15 2.06669 0.00006 -0.00051 -0.00250 -0.00302 2.06367 A16 2.10210 -0.00028 0.00014 -0.00023 -0.00009 2.10202 A17 2.11452 0.00022 0.00037 0.00277 0.00313 2.11765 A18 2.06655 0.00006 -0.00051 -0.00252 -0.00303 2.06351 A19 2.12825 0.00084 -0.00029 0.00386 0.00357 2.13182 A20 2.10257 -0.00084 -0.00070 -0.00076 -0.00144 2.10112 A21 1.64225 -0.00012 -0.00100 -0.00218 -0.00320 1.63905 A22 1.95817 -0.00006 0.00020 -0.00184 -0.00163 1.95654 A23 1.54019 -0.00049 0.00110 -0.00203 -0.00091 1.53928 A24 1.93961 0.00096 0.00176 0.00222 0.00399 1.94361 A25 2.13391 0.00079 -0.00037 0.00393 0.00355 2.13746 A26 2.10580 -0.00078 -0.00080 -0.00039 -0.00118 2.10462 A27 1.62826 -0.00007 -0.00102 -0.00229 -0.00333 1.62493 A28 1.96032 -0.00007 0.00033 -0.00206 -0.00171 1.95861 A29 1.52036 -0.00045 0.00127 -0.00270 -0.00142 1.51895 A30 1.94947 0.00087 0.00184 0.00235 0.00420 1.95367 A31 1.31531 0.00352 -0.00052 -0.00360 -0.00414 1.31118 A32 1.99215 -0.00073 0.00501 -0.01086 -0.00584 1.98630 A33 1.87682 -0.00078 -0.00400 0.01015 0.00619 1.88300 A34 1.99863 -0.00071 0.00496 -0.01112 -0.00614 1.99249 A35 1.87452 -0.00080 -0.00400 0.01039 0.00642 1.88094 A36 2.20512 0.00062 -0.00135 0.00286 0.00147 2.20660 D1 0.02933 0.00026 0.00180 -0.00110 0.00071 0.03004 D2 2.99296 -0.00036 0.00166 -0.00173 -0.00007 2.99289 D3 -3.13127 0.00017 0.00183 -0.00436 -0.00253 -3.13379 D4 -0.16764 -0.00045 0.00168 -0.00499 -0.00331 -0.17095 D5 -0.02930 -0.00027 -0.00182 0.00108 -0.00074 -0.03004 D6 3.11906 -0.00018 -0.00151 -0.00122 -0.00274 3.11632 D7 3.13193 -0.00018 -0.00184 0.00450 0.00267 3.13460 D8 -0.00289 -0.00009 -0.00154 0.00221 0.00067 -0.00221 D9 -0.00075 0.00002 -0.00003 0.00005 0.00002 -0.00073 D10 2.96253 -0.00029 -0.00015 -0.00003 -0.00017 2.96236 D11 -2.96745 0.00034 0.00007 0.00036 0.00043 -2.96702 D12 -0.00417 0.00002 -0.00004 0.00028 0.00024 -0.00393 D13 2.50707 -0.00017 0.00072 0.01028 0.01100 2.51807 D14 -0.17480 0.00002 0.00279 0.00693 0.00972 -0.16508 D15 -2.22872 -0.00071 0.00156 0.00580 0.00736 -2.22136 D16 -0.81463 -0.00060 0.00064 0.00975 0.01039 -0.80423 D17 2.78669 -0.00042 0.00271 0.00640 0.00911 2.79580 D18 0.73277 -0.00114 0.00148 0.00528 0.00675 0.73952 D19 -0.02843 -0.00029 -0.00176 0.00104 -0.00072 -0.02915 D20 3.13183 -0.00018 -0.00179 0.00430 0.00251 3.13433 D21 -2.98821 0.00032 -0.00162 0.00145 -0.00017 -2.98838 D22 0.17205 0.00043 -0.00165 0.00471 0.00305 0.17510 D23 0.83767 0.00063 -0.00080 -0.00924 -0.01004 0.82763 D24 -2.79203 0.00045 -0.00264 -0.00667 -0.00931 -2.80134 D25 -0.74160 0.00122 -0.00145 -0.00577 -0.00722 -0.74882 D26 -2.48751 0.00021 -0.00088 -0.00951 -0.01040 -2.49791 D27 0.16598 0.00003 -0.00273 -0.00695 -0.00967 0.15631 D28 2.21641 0.00079 -0.00154 -0.00605 -0.00758 2.20883 D29 0.02963 0.00027 0.00181 -0.00111 0.00071 0.03034 D30 -3.11885 0.00019 0.00152 0.00121 0.00273 -3.11613 D31 -3.13124 0.00016 0.00185 -0.00453 -0.00269 -3.13393 D32 0.00346 0.00008 0.00155 -0.00222 -0.00067 0.00279 D33 -0.00049 0.00001 -0.00001 0.00004 0.00003 -0.00046 D34 3.13451 -0.00008 -0.00030 0.00229 0.00199 3.13650 D35 -3.13538 0.00009 0.00028 -0.00223 -0.00195 -3.13733 D36 -0.00038 0.00000 -0.00001 0.00002 0.00001 -0.00037 D37 0.83162 0.00107 0.00173 0.00619 0.00792 0.83954 D38 -1.09980 0.00043 -0.00307 0.01861 0.01556 -1.08424 D39 2.64647 0.00128 -0.00187 0.01439 0.01250 2.65897 D40 -1.29594 0.00026 0.00196 0.00247 0.00443 -1.29152 D41 3.05583 -0.00038 -0.00284 0.01489 0.01206 3.06789 D42 0.51891 0.00047 -0.00164 0.01067 0.00900 0.52792 D43 3.01217 0.00040 0.00104 0.00499 0.00604 3.01821 D44 1.08076 -0.00024 -0.00375 0.01741 0.01367 1.09443 D45 -1.45615 0.00061 -0.00256 0.01319 0.01061 -1.44554 D46 -0.83215 -0.00100 -0.00173 -0.00591 -0.00764 -0.83980 D47 1.09140 -0.00036 0.00313 -0.01809 -0.01498 1.07642 D48 -2.64990 -0.00123 0.00185 -0.01382 -0.01194 -2.66184 D49 1.30017 -0.00022 -0.00203 -0.00202 -0.00405 1.29612 D50 -3.05946 0.00042 0.00283 -0.01420 -0.01138 -3.07085 D51 -0.51758 -0.00045 0.00155 -0.00993 -0.00835 -0.52592 D52 -3.01252 -0.00038 -0.00092 -0.00509 -0.00601 -3.01853 D53 -1.08897 0.00026 0.00394 -0.01727 -0.01334 -1.10231 D54 1.45292 -0.00061 0.00267 -0.01299 -0.01031 1.44261 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.050763 0.001800 NO RMS Displacement 0.008673 0.001200 NO Predicted change in Energy=-5.486704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064240 1.884651 1.425974 2 6 0 -0.402350 0.700994 0.739626 3 6 0 -0.402855 0.700719 -0.702245 4 6 0 0.061779 1.882893 -1.390863 5 6 0 0.460089 2.988267 -0.702085 6 6 0 0.461550 2.988922 0.735216 7 1 0 0.066307 1.868601 2.515209 8 1 0 0.062194 1.865558 -2.480098 9 1 0 0.788718 3.889456 -1.218243 10 1 0 0.791598 3.890567 1.249744 11 6 0 -0.640420 -0.493946 -1.386274 12 1 0 -1.463042 -1.155830 -1.126165 13 1 0 -0.344038 -0.600137 -2.422245 14 6 0 -0.643449 -0.489127 1.426613 15 1 0 -1.453583 -1.162152 1.160629 16 1 0 -0.343176 -0.598660 2.460409 17 16 0 0.699309 -1.734405 -0.004071 18 8 0 2.066945 -1.333625 -0.016876 19 8 0 0.208672 -3.075282 -0.005267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445622 0.000000 3 C 2.479756 1.441872 0.000000 4 C 2.816839 2.480178 1.444858 0.000000 5 C 2.429671 2.837948 2.444903 1.361954 0.000000 6 C 1.361769 2.445599 2.837140 2.429676 1.437302 7 H 1.089355 2.176152 3.454862 3.906101 3.429241 8 H 3.906119 3.455233 2.175748 1.089373 2.140123 9 H 3.396468 3.926599 3.442985 2.141152 1.089292 10 H 2.140982 3.443705 3.925826 3.396498 2.175702 11 C 3.750068 2.450309 1.396981 2.478400 3.715514 12 H 4.253297 2.837965 2.179560 3.410129 4.588227 13 H 4.598875 3.419616 2.157333 2.719168 4.059830 14 C 2.477024 1.395159 2.450644 3.749933 4.223911 15 H 3.414265 2.180286 2.836304 4.251909 4.935365 16 H 2.720823 2.157243 3.419697 4.599390 4.848985 17 S 3.942830 2.774511 2.762615 3.926128 4.779967 18 O 4.055852 3.287764 3.272338 4.031689 4.661571 19 O 5.164325 3.897240 3.888178 5.150238 6.108633 6 7 8 9 10 6 C 0.000000 7 H 2.140026 0.000000 8 H 3.429238 4.995309 0.000000 9 H 2.175776 4.306320 2.493246 0.000000 10 H 1.089328 2.493149 4.306323 2.467990 0.000000 11 C 4.224384 4.615480 2.693951 4.613554 5.312553 12 H 4.934345 4.974505 3.645307 5.525741 6.016184 13 H 4.847667 5.535477 2.499605 4.784266 5.910972 14 C 3.714280 2.692151 4.615720 5.312095 4.612197 15 H 4.591309 3.651084 4.971871 6.017116 5.529805 16 H 4.061357 2.501611 5.535820 5.912432 4.786082 17 S 4.786741 4.441747 4.415468 5.754130 5.763755 18 O 4.671974 4.546235 4.507911 5.509784 5.524763 19 O 6.114477 5.551131 5.527942 7.093331 7.101965 11 12 13 14 15 11 C 0.000000 12 H 1.087407 0.000000 13 H 1.082753 1.800219 0.000000 14 C 2.812893 2.762772 3.862082 0.000000 15 H 2.755803 2.286823 3.792616 1.086291 0.000000 16 H 3.859571 3.798428 4.882654 1.082079 1.799987 17 S 2.290000 2.503919 2.867525 2.323913 2.513751 18 O 3.148037 3.704449 3.483769 3.184819 3.716186 19 O 3.048186 2.781247 3.503371 3.076457 2.789709 16 17 18 19 16 H 0.000000 17 S 2.906949 0.000000 18 O 3.533524 1.425207 0.000000 19 O 3.538043 1.427823 2.546897 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834101 1.405780 -0.032976 2 6 0 0.680484 0.734883 -0.588753 3 6 0 0.670763 -0.706801 -0.609896 4 6 0 1.813994 -1.410661 -0.075837 5 6 0 2.894179 -0.735801 0.406534 6 6 0 2.904183 0.701297 0.428592 7 1 0 1.825110 2.494972 -0.016428 8 1 0 1.789510 -2.499636 -0.092180 9 1 0 3.767480 -1.263225 0.788275 10 1 0 3.784619 1.204408 0.826520 11 6 0 -0.509419 -1.378463 -0.937916 12 1 0 -1.112016 -1.102031 -1.799843 13 1 0 -0.642359 -2.417601 -0.664289 14 6 0 -0.485911 1.434082 -0.900380 15 1 0 -1.103931 1.184398 -1.758131 16 1 0 -0.608841 2.464424 -0.593497 17 16 0 -1.829128 -0.005603 0.333982 18 8 0 -1.522517 -0.040327 1.725384 19 8 0 -3.133455 0.010083 -0.246676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0725615 0.6907889 0.6411065 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5877362384 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000145 -0.001078 -0.000021 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203895843151E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148872 -0.000275918 0.000440123 2 6 0.000255972 0.001288409 -0.001561244 3 6 0.000262977 0.001307936 0.001647409 4 6 -0.000140981 -0.000252050 -0.000421829 5 6 0.000188099 0.000638134 0.000088538 6 6 0.000189975 0.000635234 -0.000102066 7 1 0.000153187 0.000062132 0.000194818 8 1 0.000158981 0.000067088 -0.000195535 9 1 0.000006804 0.000051387 -0.000040757 10 1 0.000007648 0.000054893 0.000042179 11 6 0.010373869 -0.012144768 0.010600080 12 1 0.000072802 0.000247609 -0.000350033 13 1 -0.000021911 0.000077861 -0.000344818 14 6 0.010738444 -0.012308204 -0.011315255 15 1 0.000035865 0.000262781 0.000351157 16 1 -0.000022872 0.000106593 0.000326746 17 16 -0.022296319 0.019549163 0.000618755 18 8 -0.000399876 0.000118063 0.000041837 19 8 0.000586206 0.000513656 -0.000020105 ------------------------------------------------------------------- Cartesian Forces: Max 0.022296319 RMS 0.005386235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017742906 RMS 0.002459090 Search for a local minimum. Step number 25 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 22 23 24 25 DE= -6.00D-05 DEPred=-5.49D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 3.4782D+00 1.8056D-01 Trust test= 1.09D+00 RLast= 6.02D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 0 0 -1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00609 0.01346 0.01427 0.01691 0.02003 Eigenvalues --- 0.02101 0.02103 0.02115 0.02134 0.02153 Eigenvalues --- 0.02753 0.02811 0.03779 0.04640 0.05216 Eigenvalues --- 0.05439 0.05603 0.07040 0.07755 0.08047 Eigenvalues --- 0.09368 0.10114 0.12265 0.15675 0.15997 Eigenvalues --- 0.16000 0.16266 0.20867 0.21995 0.22288 Eigenvalues --- 0.23848 0.31217 0.31998 0.32357 0.32605 Eigenvalues --- 0.32607 0.34627 0.34879 0.34994 0.35129 Eigenvalues --- 0.36096 0.39208 0.41728 0.46095 0.48743 Eigenvalues --- 0.58186 0.82206 0.96976 0.994171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-3.95991843D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12771 -0.08046 -0.04725 Iteration 1 RMS(Cart)= 0.00402281 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73183 0.00059 0.00046 -0.00033 0.00013 2.73196 R2 2.57337 0.00079 -0.00056 0.00075 0.00019 2.57356 R3 2.05858 0.00019 0.00006 0.00040 0.00046 2.05904 R4 2.72474 -0.00241 -0.00031 -0.00231 -0.00262 2.72212 R5 2.63647 0.00102 -0.00033 0.00362 0.00329 2.63976 R6 2.73039 0.00062 0.00044 -0.00029 0.00014 2.73053 R7 2.63991 0.00113 -0.00040 0.00398 0.00358 2.64349 R8 2.57372 0.00079 -0.00056 0.00075 0.00019 2.57391 R9 2.05862 0.00019 0.00006 0.00041 0.00047 2.05909 R10 2.71611 0.00029 0.00060 -0.00070 -0.00010 2.71601 R11 2.05846 0.00006 0.00011 0.00000 0.00011 2.05857 R12 2.05853 0.00007 0.00011 0.00000 0.00011 2.05864 R13 2.05490 -0.00029 0.00012 -0.00113 -0.00101 2.05389 R14 2.04611 0.00032 -0.00001 0.00067 0.00066 2.04676 R15 4.32747 -0.01719 0.00000 0.00000 0.00000 4.32747 R16 2.05279 -0.00028 0.00013 -0.00110 -0.00097 2.05183 R17 2.04483 0.00030 0.00000 0.00059 0.00059 2.04542 R18 4.39156 -0.01774 0.00000 0.00000 0.00000 4.39156 R19 2.69325 -0.00035 0.00020 -0.00013 0.00007 2.69333 R20 2.69819 -0.00068 -0.00006 -0.00066 -0.00072 2.69748 A1 2.11449 -0.00018 0.00013 0.00015 0.00028 2.11477 A2 2.05248 0.00021 -0.00040 0.00077 0.00037 2.05285 A3 2.11600 -0.00002 0.00026 -0.00091 -0.00064 2.11535 A4 2.06581 0.00042 -0.00007 0.00026 0.00019 2.06600 A5 2.11817 0.00094 0.00020 -0.00130 -0.00109 2.11708 A6 2.08539 -0.00143 -0.00014 0.00131 0.00117 2.08656 A7 2.06727 0.00038 -0.00006 0.00012 0.00006 2.06734 A8 2.08274 -0.00145 -0.00016 0.00146 0.00130 2.08404 A9 2.11884 0.00098 0.00021 -0.00130 -0.00109 2.11776 A10 2.11422 -0.00017 0.00013 0.00021 0.00033 2.11455 A11 2.05290 0.00021 -0.00040 0.00078 0.00038 2.05328 A12 2.11585 -0.00004 0.00027 -0.00097 -0.00070 2.11515 A13 2.10179 -0.00023 -0.00005 -0.00039 -0.00045 2.10135 A14 2.11771 0.00010 0.00030 -0.00023 0.00007 2.11777 A15 2.06367 0.00012 -0.00025 0.00063 0.00038 2.06405 A16 2.10202 -0.00023 -0.00005 -0.00040 -0.00045 2.10157 A17 2.11765 0.00010 0.00030 -0.00023 0.00007 2.11772 A18 2.06351 0.00012 -0.00025 0.00063 0.00038 2.06389 A19 2.13182 0.00061 0.00053 0.00023 0.00076 2.13258 A20 2.10112 -0.00059 0.00001 -0.00225 -0.00225 2.09888 A21 1.63905 -0.00034 -0.00014 0.00108 0.00094 1.64000 A22 1.95654 -0.00004 -0.00026 -0.00075 -0.00102 1.95551 A23 1.53928 -0.00044 -0.00042 0.00538 0.00496 1.54424 A24 1.94361 0.00100 0.00003 0.00003 0.00005 1.94366 A25 2.13746 0.00059 0.00055 0.00020 0.00074 2.13820 A26 2.10462 -0.00062 0.00007 -0.00224 -0.00217 2.10245 A27 1.62493 -0.00018 -0.00015 0.00123 0.00108 1.62601 A28 1.95861 -0.00002 -0.00031 -0.00071 -0.00103 1.95758 A29 1.51895 -0.00042 -0.00053 0.00564 0.00511 1.52406 A30 1.95367 0.00090 0.00004 -0.00004 -0.00001 1.95366 A31 1.31118 0.00386 -0.00039 0.00226 0.00186 1.31304 A32 1.98630 -0.00066 -0.00211 -0.00365 -0.00579 1.98051 A33 1.88300 -0.00095 0.00188 0.00373 0.00559 1.88859 A34 1.99249 -0.00068 -0.00214 -0.00433 -0.00650 1.98599 A35 1.88094 -0.00093 0.00191 0.00403 0.00592 1.88686 A36 2.20660 0.00062 0.00056 -0.00058 0.00001 2.20661 D1 0.03004 0.00023 -0.00040 0.00109 0.00069 0.03073 D2 2.99289 -0.00044 -0.00046 0.00296 0.00250 2.99538 D3 -3.13379 0.00026 -0.00082 0.00188 0.00106 -3.13274 D4 -0.17095 -0.00042 -0.00088 0.00375 0.00287 -0.16808 D5 -0.03004 -0.00024 0.00040 -0.00115 -0.00075 -0.03079 D6 3.11632 -0.00007 0.00006 -0.00053 -0.00047 3.11586 D7 3.13460 -0.00027 0.00084 -0.00199 -0.00115 3.13346 D8 -0.00221 -0.00010 0.00050 -0.00137 -0.00087 -0.00308 D9 -0.00073 0.00002 0.00001 0.00008 0.00009 -0.00064 D10 2.96236 -0.00039 0.00002 0.00166 0.00168 2.96404 D11 -2.96702 0.00043 0.00004 -0.00148 -0.00145 -2.96847 D12 -0.00393 0.00003 0.00004 0.00010 0.00014 -0.00379 D13 2.51807 -0.00022 0.00121 -0.01280 -0.01159 2.50648 D14 -0.16508 -0.00009 0.00048 -0.00537 -0.00489 -0.16997 D15 -2.22136 -0.00082 0.00051 -0.00533 -0.00482 -2.22617 D16 -0.80423 -0.00071 0.00115 -0.01102 -0.00986 -0.81410 D17 2.79580 -0.00058 0.00043 -0.00358 -0.00316 2.79264 D18 0.73952 -0.00131 0.00046 -0.00355 -0.00309 0.73644 D19 -0.02915 -0.00026 0.00039 -0.00121 -0.00082 -0.02997 D20 3.13433 -0.00027 0.00081 -0.00202 -0.00121 3.13312 D21 -2.98838 0.00042 0.00042 -0.00312 -0.00270 -2.99108 D22 0.17510 0.00041 0.00084 -0.00393 -0.00309 0.17201 D23 0.82763 0.00070 -0.00107 0.01058 0.00951 0.83714 D24 -2.80134 0.00064 -0.00047 0.00360 0.00313 -2.79821 D25 -0.74882 0.00139 -0.00053 0.00352 0.00299 -0.74583 D26 -2.49791 0.00021 -0.00109 0.01237 0.01128 -2.48663 D27 0.15631 0.00015 -0.00049 0.00539 0.00490 0.16121 D28 2.20883 0.00090 -0.00055 0.00531 0.00476 2.21359 D29 0.03034 0.00024 -0.00040 0.00117 0.00077 0.03110 D30 -3.11613 0.00008 -0.00007 0.00053 0.00047 -3.11566 D31 -3.13393 0.00025 -0.00085 0.00203 0.00119 -3.13275 D32 0.00279 0.00010 -0.00051 0.00139 0.00089 0.00368 D33 -0.00046 0.00001 0.00001 0.00001 0.00002 -0.00044 D34 3.13650 -0.00015 0.00034 -0.00059 -0.00025 3.13625 D35 -3.13733 0.00016 -0.00032 0.00064 0.00031 -3.13702 D36 -0.00037 0.00000 0.00001 0.00003 0.00004 -0.00033 D37 0.83954 0.00091 0.00054 -0.00422 -0.00368 0.83585 D38 -1.08424 0.00015 0.00282 -0.00074 0.00206 -1.08218 D39 2.65897 0.00113 0.00211 -0.00003 0.00209 2.66106 D40 -1.29152 0.00033 0.00003 -0.00479 -0.00476 -1.29628 D41 3.06789 -0.00044 0.00231 -0.00131 0.00098 3.06887 D42 0.52792 0.00054 0.00160 -0.00060 0.00101 0.52893 D43 3.01821 0.00043 0.00049 -0.00620 -0.00571 3.01250 D44 1.09443 -0.00034 0.00277 -0.00272 0.00003 1.09447 D45 -1.44554 0.00064 0.00205 -0.00201 0.00006 -1.44548 D46 -0.83980 -0.00094 -0.00050 0.00414 0.00363 -0.83617 D47 1.07642 -0.00011 -0.00277 0.00150 -0.00125 1.07517 D48 -2.66184 -0.00111 -0.00203 0.00033 -0.00171 -2.66355 D49 1.29612 -0.00035 0.00004 0.00448 0.00451 1.30063 D50 -3.07085 0.00047 -0.00222 0.00184 -0.00036 -3.07121 D51 -0.52592 -0.00053 -0.00149 0.00068 -0.00083 -0.52675 D52 -3.01853 -0.00044 -0.00052 0.00604 0.00552 -3.01301 D53 -1.10231 0.00038 -0.00278 0.00340 0.00064 -1.10167 D54 1.44261 -0.00062 -0.00204 0.00224 0.00018 1.44279 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.017183 0.001800 NO RMS Displacement 0.004022 0.001200 NO Predicted change in Energy=-2.057009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064871 1.885050 1.425505 2 6 0 -0.399957 0.700735 0.738953 3 6 0 -0.400521 0.700405 -0.701530 4 6 0 0.062436 1.883224 -1.390328 5 6 0 0.458467 2.989849 -0.702044 6 6 0 0.459904 2.990543 0.735203 7 1 0 0.068033 1.868859 2.514976 8 1 0 0.064042 1.865746 -2.479810 9 1 0 0.785359 3.891503 -1.218611 10 1 0 0.788164 3.892695 1.250103 11 6 0 -0.638492 -0.494987 -1.388013 12 1 0 -1.465824 -1.152961 -1.135258 13 1 0 -0.338335 -0.598728 -2.423508 14 6 0 -0.641226 -0.490045 1.428274 15 1 0 -1.456334 -1.159122 1.169715 16 1 0 -0.337115 -0.597246 2.461519 17 16 0 0.694897 -1.740433 -0.004163 18 8 0 2.061216 -1.335026 -0.016287 19 8 0 0.208903 -3.082597 -0.005710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445690 0.000000 3 C 2.478760 1.440483 0.000000 4 C 2.815835 2.479097 1.444933 0.000000 5 C 2.429396 2.837853 2.445284 1.362055 0.000000 6 C 1.361867 2.445934 2.837122 2.429407 1.437248 7 H 1.089596 2.176646 3.454090 3.905334 3.429034 8 H 3.905362 3.454414 2.176262 1.089623 2.140007 9 H 3.396514 3.926580 3.443369 2.141329 1.089348 10 H 2.141159 3.444055 3.925883 3.396547 2.175939 11 C 3.751690 2.451659 1.398875 2.479353 3.717251 12 H 4.257939 2.843401 2.181275 3.408674 4.588404 13 H 4.598547 3.419585 2.157968 2.718118 4.059091 14 C 2.477833 1.396901 2.451771 3.751275 4.225784 15 H 3.412694 2.181871 2.841504 4.256331 4.938007 16 H 2.719689 2.157762 3.419473 4.598815 4.848540 17 S 3.947785 2.776730 2.764770 3.930948 4.787328 18 O 4.053769 3.282085 3.266908 4.029919 4.663005 19 O 5.171714 3.903695 3.894441 5.157324 6.117333 6 7 8 9 10 6 C 0.000000 7 H 2.139936 0.000000 8 H 3.429020 4.994788 0.000000 9 H 2.176014 4.306427 2.492913 0.000000 10 H 1.089384 2.492870 4.306406 2.468716 0.000000 11 C 4.226516 4.617388 2.694185 4.614905 5.314768 12 H 4.937173 4.980796 3.641552 5.524617 6.019058 13 H 4.847423 5.535590 2.497741 4.782954 5.910779 14 C 3.715822 2.692286 4.617389 5.314049 4.613385 15 H 4.591350 3.647204 4.977992 6.019810 5.528571 16 H 4.060497 2.499736 5.535701 5.912036 4.784700 17 S 4.794165 4.445899 4.419426 5.762098 5.771830 18 O 4.673273 4.543671 4.505840 5.512713 5.527520 19 O 6.123314 5.557933 5.534280 7.102218 7.111069 11 12 13 14 15 11 C 0.000000 12 H 1.086873 0.000000 13 H 1.083101 1.799443 0.000000 14 C 2.816293 2.773286 3.865202 0.000000 15 H 2.766209 2.305001 3.804632 1.085780 0.000000 16 H 3.862664 3.810460 4.885028 1.082391 1.799198 17 S 2.290000 2.508629 2.867802 2.323914 2.518673 18 O 3.142566 3.704762 3.477743 3.178670 3.716275 19 O 3.053615 2.793580 3.509248 3.082264 2.802569 16 17 18 19 16 H 0.000000 17 S 2.907149 0.000000 18 O 3.526447 1.425247 0.000000 19 O 3.544336 1.427444 2.546601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836050 1.405219 -0.033087 2 6 0 0.681347 0.733851 -0.586209 3 6 0 0.671542 -0.706453 -0.606679 4 6 0 1.815796 -1.410237 -0.074512 5 6 0 2.897650 -0.735637 0.404758 6 6 0 2.907737 0.701418 0.426079 7 1 0 1.826879 2.494643 -0.015985 8 1 0 1.791054 -2.499482 -0.089129 9 1 0 3.771720 -1.263281 0.784588 10 1 0 3.789025 1.205097 0.821547 11 6 0 -0.509544 -1.380692 -0.934230 12 1 0 -1.108420 -1.111992 -1.800510 13 1 0 -0.640169 -2.419287 -0.656082 14 6 0 -0.485828 1.435264 -0.897745 15 1 0 -1.099986 1.192632 -1.759638 16 1 0 -0.606509 2.465141 -0.587327 17 16 0 -1.833084 -0.005408 0.331051 18 8 0 -1.521026 -0.038788 1.721315 19 8 0 -3.139318 0.009619 -0.244382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0767149 0.6897373 0.6396317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5144294567 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000032 0.000010 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.201001941343E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196556 -0.000624968 0.000554726 2 6 0.000149415 0.000798879 -0.000817388 3 6 0.000139107 0.000746352 0.000829423 4 6 -0.000196291 -0.000612432 -0.000551135 5 6 0.000219266 0.000717480 0.000387267 6 6 0.000219854 0.000720751 -0.000399475 7 1 0.000113783 0.000024789 0.000067433 8 1 0.000116575 0.000027791 -0.000064922 9 1 -0.000010019 0.000009756 -0.000008159 10 1 -0.000008898 0.000013899 0.000009958 11 6 0.011020725 -0.011861866 0.011322817 12 1 0.000072778 0.000224288 -0.000082501 13 1 -0.000003850 0.000065189 -0.000159038 14 6 0.011304481 -0.012131252 -0.011975945 15 1 0.000048103 0.000232269 0.000080923 16 1 0.000003829 0.000087554 0.000159934 17 16 -0.023088627 0.021260011 0.000633278 18 8 -0.000337773 -0.000087309 0.000034810 19 8 0.000434099 0.000388820 -0.000022007 ------------------------------------------------------------------- Cartesian Forces: Max 0.023088627 RMS 0.005620136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018770325 RMS 0.002587177 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -2.89D-05 DEPred=-2.06D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 3.4782D+00 9.6267D-02 Trust test= 1.41D+00 RLast= 3.21D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 0 0 -1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00600 0.01249 0.01424 0.01690 0.02008 Eigenvalues --- 0.02101 0.02103 0.02117 0.02134 0.02157 Eigenvalues --- 0.02469 0.02765 0.03775 0.04654 0.05387 Eigenvalues --- 0.05575 0.05698 0.06534 0.07778 0.08028 Eigenvalues --- 0.09379 0.10063 0.12314 0.15091 0.15996 Eigenvalues --- 0.16000 0.16265 0.20897 0.21995 0.22137 Eigenvalues --- 0.23865 0.30575 0.31319 0.32228 0.32604 Eigenvalues --- 0.32608 0.34366 0.34879 0.34994 0.35055 Eigenvalues --- 0.36873 0.38266 0.41724 0.46095 0.48407 Eigenvalues --- 0.59621 0.73284 0.96585 0.970281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-3.20673014D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78028 -0.81338 -0.00815 0.04124 Iteration 1 RMS(Cart)= 0.00333370 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73196 0.00021 0.00007 -0.00033 -0.00026 2.73170 R2 2.57356 0.00090 0.00012 0.00164 0.00176 2.57532 R3 2.05904 0.00007 0.00032 0.00011 0.00043 2.05947 R4 2.72212 -0.00225 -0.00228 -0.00001 -0.00230 2.71982 R5 2.63976 0.00007 0.00291 0.00066 0.00357 2.64333 R6 2.73053 0.00022 0.00008 -0.00036 -0.00029 2.73024 R7 2.64349 0.00004 0.00311 0.00032 0.00343 2.64693 R8 2.57391 0.00089 0.00013 0.00161 0.00174 2.57565 R9 2.05909 0.00006 0.00033 0.00010 0.00043 2.05952 R10 2.71601 0.00010 -0.00019 -0.00065 -0.00084 2.71517 R11 2.05857 0.00001 0.00006 -0.00016 -0.00010 2.05847 R12 2.05864 0.00001 0.00006 -0.00015 -0.00009 2.05855 R13 2.05389 -0.00021 -0.00089 -0.00051 -0.00140 2.05249 R14 2.04676 0.00014 0.00056 0.00004 0.00060 2.04736 R15 4.32747 -0.01822 0.00000 0.00000 0.00000 4.32747 R16 2.05183 -0.00020 -0.00085 -0.00047 -0.00132 2.05050 R17 2.04542 0.00015 0.00051 0.00008 0.00059 2.04602 R18 4.39156 -0.01877 0.00000 0.00000 0.00000 4.39156 R19 2.69333 -0.00035 -0.00009 -0.00005 -0.00014 2.69319 R20 2.69748 -0.00051 -0.00055 -0.00038 -0.00092 2.69655 A1 2.11477 -0.00028 0.00011 -0.00024 -0.00013 2.11463 A2 2.05285 0.00020 0.00042 0.00074 0.00116 2.05401 A3 2.11535 0.00008 -0.00052 -0.00051 -0.00103 2.11433 A4 2.06600 0.00047 0.00021 0.00021 0.00042 2.06642 A5 2.11708 0.00098 -0.00090 0.00033 -0.00057 2.11651 A6 2.08656 -0.00153 0.00089 -0.00066 0.00024 2.08680 A7 2.06734 0.00046 0.00011 0.00026 0.00037 2.06771 A8 2.08404 -0.00154 0.00101 -0.00065 0.00036 2.08440 A9 2.11776 0.00100 -0.00091 0.00028 -0.00063 2.11713 A10 2.11455 -0.00028 0.00015 -0.00024 -0.00009 2.11446 A11 2.05328 0.00021 0.00043 0.00074 0.00117 2.05445 A12 2.11515 0.00007 -0.00057 -0.00051 -0.00108 2.11407 A13 2.10135 -0.00019 -0.00031 -0.00004 -0.00036 2.10099 A14 2.11777 0.00009 0.00004 -0.00038 -0.00034 2.11743 A15 2.06405 0.00010 0.00027 0.00042 0.00069 2.06475 A16 2.10157 -0.00019 -0.00031 -0.00004 -0.00036 2.10121 A17 2.11772 0.00009 0.00004 -0.00037 -0.00034 2.11738 A18 2.06389 0.00010 0.00027 0.00042 0.00069 2.06458 A19 2.13258 0.00054 0.00040 -0.00003 0.00036 2.13294 A20 2.09888 -0.00057 -0.00187 -0.00017 -0.00205 2.09683 A21 1.64000 -0.00028 0.00060 -0.00217 -0.00157 1.63843 A22 1.95551 0.00005 -0.00070 0.00052 -0.00019 1.95533 A23 1.54424 -0.00053 0.00416 0.00091 0.00507 1.54931 A24 1.94366 0.00091 0.00033 0.00079 0.00112 1.94478 A25 2.13820 0.00051 0.00037 0.00000 0.00036 2.13856 A26 2.10245 -0.00058 -0.00185 -0.00021 -0.00206 2.10039 A27 1.62601 -0.00016 0.00071 -0.00221 -0.00150 1.62451 A28 1.95758 0.00007 -0.00067 0.00055 -0.00013 1.95745 A29 1.52406 -0.00050 0.00434 0.00088 0.00521 1.52927 A30 1.95366 0.00082 0.00029 0.00079 0.00108 1.95474 A31 1.31304 0.00386 0.00146 -0.00073 0.00073 1.31377 A32 1.98051 -0.00046 -0.00313 -0.00140 -0.00452 1.97600 A33 1.88859 -0.00113 0.00321 0.00214 0.00534 1.89393 A34 1.98599 -0.00046 -0.00368 -0.00198 -0.00565 1.98034 A35 1.88686 -0.00112 0.00346 0.00248 0.00593 1.89279 A36 2.20661 0.00058 -0.00036 -0.00046 -0.00083 2.20578 D1 0.03073 0.00023 0.00094 0.00171 0.00265 0.03338 D2 2.99538 -0.00045 0.00235 0.00090 0.00325 2.99863 D3 -3.13274 0.00025 0.00134 0.00128 0.00263 -3.13011 D4 -0.16808 -0.00043 0.00275 0.00047 0.00322 -0.16486 D5 -0.03079 -0.00024 -0.00099 -0.00170 -0.00270 -0.03349 D6 3.11586 -0.00008 -0.00064 -0.00124 -0.00187 3.11398 D7 3.13346 -0.00026 -0.00142 -0.00128 -0.00270 3.13076 D8 -0.00308 -0.00009 -0.00106 -0.00081 -0.00188 -0.00496 D9 -0.00064 0.00002 0.00006 -0.00006 0.00000 -0.00064 D10 2.96404 -0.00039 0.00128 -0.00070 0.00059 2.96463 D11 -2.96847 0.00043 -0.00113 0.00063 -0.00050 -2.96897 D12 -0.00379 0.00002 0.00009 -0.00001 0.00008 -0.00370 D13 2.50648 -0.00011 -0.00924 0.00400 -0.00523 2.50125 D14 -0.16997 -0.00012 -0.00347 0.00299 -0.00048 -0.17045 D15 -2.22617 -0.00079 -0.00363 0.00364 0.00001 -2.22616 D16 -0.81410 -0.00060 -0.00789 0.00328 -0.00461 -0.81871 D17 2.79264 -0.00060 -0.00212 0.00226 0.00014 2.79278 D18 0.73644 -0.00128 -0.00228 0.00291 0.00063 0.73707 D19 -0.02997 -0.00026 -0.00103 -0.00161 -0.00265 -0.03261 D20 3.13312 -0.00026 -0.00145 -0.00126 -0.00271 3.13041 D21 -2.99108 0.00043 -0.00249 -0.00086 -0.00335 -2.99443 D22 0.17201 0.00043 -0.00290 -0.00051 -0.00342 0.16859 D23 0.83714 0.00060 0.00757 -0.00326 0.00430 0.84144 D24 -2.79821 0.00065 0.00212 -0.00236 -0.00024 -2.79845 D25 -0.74583 0.00136 0.00223 -0.00297 -0.00074 -0.74657 D26 -2.48663 0.00011 0.00894 -0.00392 0.00501 -2.48161 D27 0.16121 0.00017 0.00349 -0.00302 0.00047 0.16168 D28 2.21359 0.00087 0.00360 -0.00363 -0.00003 2.21356 D29 0.03110 0.00024 0.00101 0.00167 0.00268 0.03378 D30 -3.11566 0.00008 0.00064 0.00119 0.00183 -3.11383 D31 -3.13275 0.00024 0.00145 0.00132 0.00278 -3.12997 D32 0.00368 0.00009 0.00108 0.00084 0.00192 0.00560 D33 -0.00044 0.00001 0.00001 0.00000 0.00001 -0.00042 D34 3.13625 -0.00015 -0.00033 -0.00045 -0.00079 3.13547 D35 -3.13702 0.00016 0.00037 0.00047 0.00084 -3.13618 D36 -0.00033 0.00000 0.00003 0.00002 0.00004 -0.00029 D37 0.83585 0.00102 -0.00272 0.00368 0.00095 0.83681 D38 -1.08218 0.00005 0.00036 0.00594 0.00632 -1.07586 D39 2.66106 0.00108 0.00077 0.00573 0.00651 2.66756 D40 -1.29628 0.00052 -0.00340 0.00368 0.00028 -1.29600 D41 3.06887 -0.00044 -0.00031 0.00594 0.00564 3.07451 D42 0.52893 0.00058 0.00010 0.00573 0.00583 0.53476 D43 3.01250 0.00055 -0.00441 0.00263 -0.00179 3.01071 D44 1.09447 -0.00041 -0.00132 0.00489 0.00358 1.09804 D45 -1.44548 0.00062 -0.00091 0.00468 0.00377 -1.44171 D46 -0.83617 -0.00101 0.00267 -0.00363 -0.00096 -0.83713 D47 1.07517 -0.00002 0.00027 -0.00520 -0.00494 1.07023 D48 -2.66355 -0.00106 -0.00050 -0.00526 -0.00577 -2.66932 D49 1.30063 -0.00052 0.00317 -0.00356 -0.00038 1.30025 D50 -3.07121 0.00048 0.00077 -0.00513 -0.00437 -3.07558 D51 -0.52675 -0.00056 0.00000 -0.00519 -0.00519 -0.53194 D52 -3.01301 -0.00055 0.00429 -0.00250 0.00180 -3.01122 D53 -1.10167 0.00044 0.00188 -0.00407 -0.00219 -1.10386 D54 1.44279 -0.00060 0.00111 -0.00413 -0.00302 1.43977 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.016745 0.001800 NO RMS Displacement 0.003333 0.001200 NO Predicted change in Energy=-1.225632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066499 1.883764 1.425325 2 6 0 -0.399417 0.700284 0.738361 3 6 0 -0.400040 0.699906 -0.700906 4 6 0 0.063955 1.881867 -1.390161 5 6 0 0.458593 2.990123 -0.701879 6 6 0 0.460080 2.990862 0.734924 7 1 0 0.072342 1.867437 2.515010 8 1 0 0.068253 1.864212 -2.479859 9 1 0 0.784638 3.891630 -1.219125 10 1 0 0.787494 3.892922 1.250425 11 6 0 -0.640223 -0.496435 -1.388670 12 1 0 -1.470253 -1.151023 -1.139171 13 1 0 -0.339514 -0.598211 -2.424532 14 6 0 -0.642767 -0.491556 1.428954 15 1 0 -1.460810 -1.157203 1.173773 16 1 0 -0.337940 -0.596857 2.462512 17 16 0 0.693204 -1.741217 -0.004260 18 8 0 2.056631 -1.326407 -0.015200 19 8 0 0.217764 -3.086636 -0.006533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445552 0.000000 3 C 2.477910 1.439268 0.000000 4 C 2.815488 2.478197 1.444782 0.000000 5 C 2.429561 2.837928 2.445883 1.362976 0.000000 6 C 1.362801 2.446527 2.837233 2.429561 1.436804 7 H 1.089822 2.177449 3.453750 3.905206 3.428992 8 H 3.905234 3.454040 2.177058 1.089850 2.140387 9 H 3.397112 3.926631 3.443706 2.141911 1.089295 10 H 2.141762 3.444403 3.925975 3.397138 2.175940 11 C 3.752781 2.452424 1.400692 2.480361 3.719565 12 H 4.260068 2.845901 2.182515 3.408110 4.589201 13 H 4.598527 3.419586 2.158624 2.717260 4.059637 14 C 2.478954 1.398792 2.452509 3.752333 4.227946 15 H 3.412247 2.183208 2.844031 4.258475 4.939888 16 H 2.718972 2.158484 3.419454 4.598770 4.849151 17 S 3.946766 2.776010 2.763979 3.929811 4.788245 18 O 4.042393 3.272232 3.257510 4.019241 4.653782 19 O 5.174743 3.908521 3.898940 5.159855 6.121152 6 7 8 9 10 6 C 0.000000 7 H 2.140357 0.000000 8 H 3.428950 4.994872 0.000000 9 H 2.176012 4.306795 2.492605 0.000000 10 H 1.089337 2.492630 4.306739 2.469553 0.000000 11 C 4.228658 4.618913 2.695420 4.616718 5.316922 12 H 4.938990 4.984349 3.640891 5.524425 6.020712 13 H 4.847985 5.536074 2.496571 4.782823 5.911492 14 C 3.718223 2.693649 4.618876 5.316213 4.615319 15 H 4.592259 3.646631 4.981567 6.021521 5.528518 16 H 4.061173 2.498767 5.536144 5.912796 4.784755 17 S 4.795134 4.444612 4.417949 5.763091 5.772924 18 O 4.663740 4.532109 4.495358 5.504118 5.518507 19 O 6.127352 5.560770 5.536298 7.105485 7.114687 11 12 13 14 15 11 C 0.000000 12 H 1.086133 0.000000 13 H 1.083418 1.798978 0.000000 14 C 2.817629 2.777570 3.866871 0.000000 15 H 2.770576 2.312971 3.810193 1.085080 0.000000 16 H 3.864332 3.815934 4.887045 1.082706 1.798798 17 S 2.290000 2.513343 2.868917 2.323913 2.523611 18 O 3.138199 3.705803 3.475149 3.173217 3.716811 19 O 3.058690 2.806931 3.514190 3.087973 2.816637 16 17 18 19 16 H 0.000000 17 S 2.908227 0.000000 18 O 3.522112 1.425174 0.000000 19 O 3.550210 1.426955 2.545567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834790 1.404974 -0.033023 2 6 0 0.680786 0.732937 -0.586435 3 6 0 0.670910 -0.706161 -0.606198 4 6 0 1.814402 -1.410156 -0.073084 5 6 0 2.898154 -0.735323 0.404185 6 6 0 2.908317 0.701296 0.424802 7 1 0 1.825332 2.494586 -0.013816 8 1 0 1.789274 -2.499656 -0.084455 9 1 0 3.772249 -1.263456 0.783127 10 1 0 3.789720 1.205776 0.818865 11 6 0 -0.511108 -1.381791 -0.935282 12 1 0 -1.106738 -1.116776 -1.804003 13 1 0 -0.639739 -2.420626 -0.655871 14 6 0 -0.487389 1.435518 -0.900068 15 1 0 -1.098203 1.195839 -1.764277 16 1 0 -0.606093 2.465849 -0.589298 17 16 0 -1.833524 -0.005266 0.329825 18 8 0 -1.511408 -0.036780 1.717762 19 8 0 -3.143916 0.008651 -0.234869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0783229 0.6899344 0.6395940 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5123635411 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000406 -0.000003 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199602278315E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133465 -0.000224855 0.000232652 2 6 0.000050280 0.000177984 0.000148238 3 6 0.000043432 0.000204520 -0.000091632 4 6 -0.000122547 -0.000204626 -0.000249532 5 6 0.000019569 0.000084087 0.000158288 6 6 0.000014557 0.000078604 -0.000157790 7 1 0.000049975 -0.000028006 -0.000103066 8 1 0.000048372 -0.000024811 0.000102831 9 1 -0.000001047 -0.000013223 0.000000167 10 1 0.000000032 -0.000013078 0.000001078 11 6 0.011812808 -0.011258170 0.011934231 12 1 -0.000036630 0.000115002 0.000099273 13 1 0.000020679 0.000008546 0.000035953 14 6 0.012064627 -0.011463491 -0.012625408 15 1 -0.000040427 0.000139147 -0.000100486 16 1 0.000029798 0.000033232 -0.000041539 17 16 -0.023882984 0.022407035 0.000659235 18 8 -0.000127046 -0.000158280 0.000019171 19 8 0.000190017 0.000140384 -0.000021663 ------------------------------------------------------------------- Cartesian Forces: Max 0.023882984 RMS 0.005801678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019539619 RMS 0.002686748 Search for a local minimum. Step number 27 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 22 23 24 25 26 27 DE= -1.40D-05 DEPred=-1.23D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.4782D+00 8.2072D-02 Trust test= 1.14D+00 RLast= 2.74D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 0 0 -1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00644 0.01147 0.01424 0.01689 0.01899 Eigenvalues --- 0.02101 0.02102 0.02103 0.02134 0.02159 Eigenvalues --- 0.02388 0.02771 0.03806 0.04655 0.05364 Eigenvalues --- 0.05475 0.05604 0.06957 0.07735 0.08019 Eigenvalues --- 0.09371 0.09995 0.11831 0.15072 0.15996 Eigenvalues --- 0.16000 0.16271 0.20896 0.21850 0.21994 Eigenvalues --- 0.23871 0.30693 0.31319 0.32458 0.32605 Eigenvalues --- 0.32608 0.34083 0.34879 0.34994 0.35071 Eigenvalues --- 0.36076 0.39340 0.41721 0.46095 0.48159 Eigenvalues --- 0.60742 0.72211 0.95431 0.970091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.59804001D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17694 -0.19358 -0.05966 0.05217 0.02413 Iteration 1 RMS(Cart)= 0.00088094 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000512 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73170 -0.00022 -0.00034 -0.00026 -0.00059 2.73111 R2 2.57532 0.00018 0.00067 -0.00026 0.00041 2.57573 R3 2.05947 -0.00010 0.00004 -0.00028 -0.00024 2.05922 R4 2.71982 -0.00204 -0.00014 0.00022 0.00009 2.71991 R5 2.64333 -0.00103 0.00074 -0.00002 0.00072 2.64405 R6 2.73024 -0.00019 -0.00032 -0.00020 -0.00053 2.72971 R7 2.64693 -0.00098 0.00076 0.00015 0.00091 2.64783 R8 2.57565 0.00018 0.00066 -0.00024 0.00042 2.57607 R9 2.05952 -0.00010 0.00003 -0.00028 -0.00024 2.05927 R10 2.71517 0.00007 -0.00051 0.00002 -0.00049 2.71468 R11 2.05847 -0.00001 -0.00009 0.00002 -0.00006 2.05841 R12 2.05855 -0.00001 -0.00008 0.00002 -0.00006 2.05849 R13 2.05249 -0.00002 -0.00029 0.00008 -0.00021 2.05228 R14 2.04736 -0.00003 0.00010 -0.00012 -0.00003 2.04734 R15 4.32747 -0.01899 0.00000 0.00000 0.00000 4.32747 R16 2.05050 -0.00003 -0.00029 0.00004 -0.00025 2.05026 R17 2.04602 -0.00003 0.00009 -0.00014 -0.00004 2.04597 R18 4.39156 -0.01954 0.00000 0.00000 0.00000 4.39156 R19 2.69319 -0.00017 -0.00013 -0.00004 -0.00017 2.69301 R20 2.69655 -0.00020 -0.00012 -0.00016 -0.00028 2.69628 A1 2.11463 -0.00035 -0.00009 -0.00031 -0.00040 2.11423 A2 2.05401 0.00016 0.00043 0.00004 0.00047 2.05448 A3 2.11433 0.00019 -0.00034 0.00029 -0.00005 2.11428 A4 2.06642 0.00044 0.00011 0.00013 0.00024 2.06666 A5 2.11651 0.00107 -0.00020 -0.00007 -0.00028 2.11623 A6 2.08680 -0.00158 0.00011 -0.00002 0.00010 2.08690 A7 2.06771 0.00043 0.00009 0.00012 0.00021 2.06792 A8 2.08440 -0.00162 0.00014 -0.00003 0.00012 2.08452 A9 2.11713 0.00111 -0.00022 -0.00007 -0.00029 2.11684 A10 2.11446 -0.00036 -0.00009 -0.00032 -0.00041 2.11405 A11 2.05445 0.00017 0.00044 0.00005 0.00049 2.05493 A12 2.11407 0.00019 -0.00034 0.00029 -0.00006 2.11402 A13 2.10099 -0.00009 -0.00003 0.00019 0.00016 2.10115 A14 2.11743 0.00004 -0.00025 -0.00007 -0.00032 2.11711 A15 2.06475 0.00005 0.00028 -0.00012 0.00015 2.06490 A16 2.10121 -0.00009 -0.00003 0.00019 0.00017 2.10137 A17 2.11738 0.00004 -0.00025 -0.00008 -0.00032 2.11706 A18 2.06458 0.00005 0.00028 -0.00012 0.00016 2.06474 A19 2.13294 0.00044 -0.00026 -0.00096 -0.00122 2.13172 A20 2.09683 -0.00051 -0.00031 0.00027 -0.00004 2.09679 A21 1.63843 -0.00015 -0.00019 -0.00026 -0.00045 1.63798 A22 1.95533 0.00011 0.00014 0.00053 0.00066 1.95599 A23 1.54931 -0.00064 0.00104 0.00062 0.00165 1.55096 A24 1.94478 0.00081 0.00014 -0.00016 -0.00002 1.94477 A25 2.13856 0.00042 -0.00027 -0.00103 -0.00130 2.13726 A26 2.10039 -0.00053 -0.00035 0.00015 -0.00020 2.10019 A27 1.62451 -0.00003 -0.00017 -0.00024 -0.00042 1.62409 A28 1.95745 0.00013 0.00017 0.00065 0.00081 1.95826 A29 1.52927 -0.00062 0.00112 0.00079 0.00191 1.53118 A30 1.95474 0.00072 0.00013 -0.00016 -0.00003 1.95470 A31 1.31377 0.00380 0.00034 0.00006 0.00041 1.31418 A32 1.97600 -0.00033 0.00044 -0.00031 0.00015 1.97615 A33 1.89393 -0.00125 -0.00018 0.00080 0.00063 1.89457 A34 1.98034 -0.00033 0.00027 -0.00062 -0.00033 1.98001 A35 1.89279 -0.00123 -0.00010 0.00114 0.00105 1.89384 A36 2.20578 0.00058 -0.00045 -0.00067 -0.00114 2.20464 D1 0.03338 0.00020 0.00066 0.00003 0.00069 0.03407 D2 2.99863 -0.00048 0.00077 0.00030 0.00107 2.99971 D3 -3.13011 0.00023 0.00089 0.00080 0.00169 -3.12842 D4 -0.16486 -0.00045 0.00101 0.00107 0.00208 -0.16278 D5 -0.03349 -0.00020 -0.00066 -0.00003 -0.00069 -0.03418 D6 3.11398 -0.00005 -0.00033 0.00033 0.00000 3.11398 D7 3.13076 -0.00023 -0.00092 -0.00082 -0.00173 3.12902 D8 -0.00496 -0.00008 -0.00058 -0.00046 -0.00104 -0.00600 D9 -0.00064 0.00002 -0.00001 -0.00001 -0.00002 -0.00066 D10 2.96463 -0.00037 0.00007 0.00016 0.00023 2.96486 D11 -2.96897 0.00041 -0.00009 -0.00027 -0.00036 -2.96933 D12 -0.00370 0.00002 -0.00001 -0.00009 -0.00011 -0.00381 D13 2.50125 -0.00008 -0.00147 -0.00076 -0.00223 2.49901 D14 -0.17045 -0.00016 -0.00036 -0.00034 -0.00070 -0.17114 D15 -2.22616 -0.00082 -0.00026 -0.00003 -0.00029 -2.22645 D16 -0.81871 -0.00056 -0.00136 -0.00047 -0.00183 -0.82054 D17 2.79278 -0.00065 -0.00024 -0.00005 -0.00029 2.79249 D18 0.73707 -0.00131 -0.00015 0.00026 0.00011 0.73718 D19 -0.03261 -0.00022 -0.00065 -0.00001 -0.00066 -0.03327 D20 3.13041 -0.00024 -0.00090 -0.00074 -0.00164 3.12877 D21 -2.99443 0.00047 -0.00076 -0.00020 -0.00096 -2.99539 D22 0.16859 0.00045 -0.00102 -0.00093 -0.00195 0.16665 D23 0.84144 0.00056 0.00126 0.00035 0.00161 0.84305 D24 -2.79845 0.00069 0.00025 0.00013 0.00038 -2.79807 D25 -0.74657 0.00138 0.00017 -0.00014 0.00003 -0.74654 D26 -2.48161 0.00008 0.00137 0.00055 0.00192 -2.47969 D27 0.16168 0.00021 0.00036 0.00033 0.00069 0.16237 D28 2.21356 0.00090 0.00028 0.00006 0.00034 2.21390 D29 0.03378 0.00020 0.00066 0.00002 0.00068 0.03447 D30 -3.11383 0.00006 0.00032 -0.00031 0.00001 -3.11382 D31 -3.12997 0.00022 0.00093 0.00077 0.00171 -3.12827 D32 0.00560 0.00008 0.00059 0.00044 0.00104 0.00663 D33 -0.00042 0.00001 0.00000 0.00000 0.00000 -0.00043 D34 3.13547 -0.00014 -0.00033 -0.00035 -0.00067 3.13479 D35 -3.13618 0.00015 0.00033 0.00032 0.00065 -3.13553 D36 -0.00029 0.00000 0.00000 -0.00003 -0.00002 -0.00031 D37 0.83681 0.00100 -0.00013 0.00025 0.00011 0.83691 D38 -1.07586 -0.00005 -0.00053 0.00087 0.00035 -1.07552 D39 2.66756 0.00096 -0.00010 0.00133 0.00123 2.66879 D40 -1.29600 0.00060 0.00006 0.00117 0.00123 -1.29477 D41 3.07451 -0.00045 -0.00033 0.00179 0.00147 3.07598 D42 0.53476 0.00056 0.00010 0.00226 0.00235 0.53711 D43 3.01071 0.00063 -0.00054 0.00037 -0.00018 3.01054 D44 1.09804 -0.00042 -0.00093 0.00099 0.00006 1.09811 D45 -1.44171 0.00059 -0.00050 0.00145 0.00094 -1.44077 D46 -0.83713 -0.00100 0.00011 -0.00031 -0.00020 -0.83732 D47 1.07023 0.00007 0.00072 -0.00055 0.00016 1.07039 D48 -2.66932 -0.00094 0.00018 -0.00098 -0.00080 -2.67012 D49 1.30025 -0.00060 -0.00012 -0.00131 -0.00142 1.29883 D50 -3.07558 0.00047 0.00050 -0.00154 -0.00106 -3.07664 D51 -0.53194 -0.00054 -0.00005 -0.00197 -0.00202 -0.53396 D52 -3.01122 -0.00063 0.00056 -0.00030 0.00027 -3.01095 D53 -1.10386 0.00044 0.00117 -0.00053 0.00062 -1.10324 D54 1.43977 -0.00057 0.00062 -0.00096 -0.00033 1.43944 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003448 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-1.323017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066663 1.883356 1.425487 2 6 0 -0.399087 0.700272 0.738385 3 6 0 -0.399773 0.699898 -0.700929 4 6 0 0.063988 1.881517 -1.390340 5 6 0 0.457887 2.990118 -0.701751 6 6 0 0.459440 2.990821 0.734793 7 1 0 0.074166 1.866678 2.515027 8 1 0 0.069825 1.863576 -2.479896 9 1 0 0.783808 3.891557 -1.219122 10 1 0 0.786798 3.892782 1.250436 11 6 0 -0.640296 -0.496723 -1.389068 12 1 0 -1.471596 -1.149542 -1.139656 13 1 0 -0.339304 -0.598519 -2.424830 14 6 0 -0.642827 -0.491750 1.429296 15 1 0 -1.462377 -1.155394 1.174291 16 1 0 -0.337649 -0.596935 2.462738 17 16 0 0.693070 -1.741113 -0.004247 18 8 0 2.056354 -1.326137 -0.014681 19 8 0 0.219400 -3.086999 -0.006945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445240 0.000000 3 C 2.477858 1.439315 0.000000 4 C 2.815829 2.478154 1.444502 0.000000 5 C 2.429634 2.837568 2.445544 1.363197 0.000000 6 C 1.363016 2.446159 2.836877 2.429634 1.436545 7 H 1.089693 2.177367 3.453747 3.905408 3.428851 8 H 3.905435 3.454054 2.177014 1.089720 2.140442 9 H 3.397224 3.926242 3.443265 2.141895 1.089261 10 H 2.141736 3.443928 3.925594 3.397255 2.175781 11 C 3.753170 2.452965 1.401174 2.480332 3.719740 12 H 4.259656 2.845896 2.182135 3.407078 4.588186 13 H 4.598854 3.419995 2.159023 2.717241 4.059905 14 C 2.478813 1.399172 2.452949 3.752643 4.228041 15 H 3.411021 2.182682 2.843886 4.257929 4.938848 16 H 2.718676 2.158683 3.419711 4.598939 4.849105 17 S 3.946302 2.775729 2.763731 3.929433 4.788149 18 O 4.041509 3.271488 3.257040 4.018831 4.653732 19 O 5.174902 3.909152 3.899433 5.159854 6.121355 6 7 8 9 10 6 C 0.000000 7 H 2.140413 0.000000 8 H 3.428806 4.994926 0.000000 9 H 2.175850 4.306692 2.492395 0.000000 10 H 1.089306 2.492415 4.306636 2.469561 0.000000 11 C 4.228849 4.619315 2.695401 4.616704 5.317080 12 H 4.938123 4.984342 3.640206 5.523209 6.019794 13 H 4.848151 5.536275 2.496463 4.782875 5.911639 14 C 3.718283 2.693524 4.619222 5.316275 4.615186 15 H 4.591039 3.645745 4.981456 6.020423 5.527086 16 H 4.061174 2.498342 5.536224 5.912725 4.784519 17 S 4.794993 4.443640 4.417132 5.762909 5.772676 18 O 4.663472 4.530183 4.494202 5.504033 5.518098 19 O 6.127617 5.560607 5.535888 7.105503 7.114794 11 12 13 14 15 11 C 0.000000 12 H 1.086020 0.000000 13 H 1.083403 1.799274 0.000000 14 C 2.818369 2.778320 3.867533 0.000000 15 H 2.771367 2.313972 3.811178 1.084949 0.000000 16 H 3.864977 3.816864 4.887569 1.082682 1.799163 17 S 2.290000 2.514933 2.868892 2.323913 2.525464 18 O 3.138278 3.707180 3.475259 3.172830 3.718101 19 O 3.059227 2.810025 3.514378 3.088938 2.820424 16 17 18 19 16 H 0.000000 17 S 2.908185 0.000000 18 O 3.521447 1.425082 0.000000 19 O 3.551064 1.426807 2.544621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834473 1.405084 -0.033036 2 6 0 0.680930 0.732766 -0.586251 3 6 0 0.671035 -0.706383 -0.605660 4 6 0 1.814100 -1.410396 -0.072412 5 6 0 2.898184 -0.735133 0.404126 6 6 0 2.908330 0.701233 0.424386 7 1 0 1.824570 2.494539 -0.012517 8 1 0 1.788563 -2.499775 -0.081953 9 1 0 3.772146 -1.263296 0.783235 10 1 0 3.789585 1.205953 0.818385 11 6 0 -0.511202 -1.382455 -0.935102 12 1 0 -1.104834 -1.117764 -1.805148 13 1 0 -0.639937 -2.421109 -0.655127 14 6 0 -0.487334 1.435603 -0.900675 15 1 0 -1.095912 1.195865 -1.766281 16 1 0 -0.605977 2.465906 -0.589868 17 16 0 -1.833398 -0.005126 0.329359 18 8 0 -1.511330 -0.035736 1.717233 19 8 0 -3.144286 0.008209 -0.233823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0783833 0.6899920 0.6395778 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5120341830 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000014 0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199416249455E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023207 -0.000096867 0.000088456 2 6 0.000001292 0.000042984 0.000039957 3 6 -0.000004448 0.000015184 -0.000061136 4 6 -0.000023794 -0.000097454 -0.000094291 5 6 0.000010712 0.000025074 0.000048747 6 6 0.000011191 0.000027573 -0.000049915 7 1 0.000001710 -0.000016983 -0.000049337 8 1 -0.000000249 -0.000016887 0.000051251 9 1 -0.000002956 0.000014342 -0.000003146 10 1 -0.000002516 0.000015027 0.000003450 11 6 0.011986263 -0.011154265 0.012268179 12 1 -0.000028346 0.000028285 0.000083673 13 1 0.000016579 0.000001136 0.000066825 14 6 0.012206959 -0.011423537 -0.012905141 15 1 -0.000029306 0.000032749 -0.000085014 16 1 0.000025423 0.000004243 -0.000061766 17 16 -0.024203496 0.022638382 0.000662449 18 8 -0.000014245 -0.000058273 0.000013270 19 8 0.000072433 0.000019285 -0.000016511 ------------------------------------------------------------------- Cartesian Forces: Max 0.024203496 RMS 0.005869164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019812782 RMS 0.002723923 Search for a local minimum. Step number 28 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 22 23 24 25 26 27 28 DE= -1.86D-06 DEPred=-1.32D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-03 DXNew= 3.4782D+00 2.7086D-02 Trust test= 1.41D+00 RLast= 9.03D-03 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 0 0 -1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00651 0.01074 0.01424 0.01688 0.01813 Eigenvalues --- 0.02101 0.02103 0.02108 0.02134 0.02206 Eigenvalues --- 0.02434 0.02782 0.03893 0.04652 0.04876 Eigenvalues --- 0.05441 0.05596 0.06863 0.07756 0.08002 Eigenvalues --- 0.08630 0.09415 0.11825 0.15441 0.15997 Eigenvalues --- 0.16000 0.16259 0.20904 0.21692 0.21994 Eigenvalues --- 0.23878 0.31109 0.31447 0.32155 0.32605 Eigenvalues --- 0.32609 0.34438 0.34878 0.34978 0.35000 Eigenvalues --- 0.35506 0.38443 0.41730 0.46099 0.47925 Eigenvalues --- 0.60078 0.73909 0.94958 0.970171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.60007766D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46553 -0.41692 -0.16322 0.12520 -0.01058 Iteration 1 RMS(Cart)= 0.00062253 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73111 -0.00012 -0.00025 -0.00005 -0.00030 2.73081 R2 2.57573 0.00011 0.00018 0.00006 0.00025 2.57598 R3 2.05922 -0.00005 -0.00014 -0.00005 -0.00019 2.05903 R4 2.71991 -0.00224 0.00016 -0.00001 0.00015 2.72006 R5 2.64405 -0.00109 0.00014 0.00013 0.00027 2.64433 R6 2.72971 -0.00012 -0.00023 -0.00008 -0.00031 2.72941 R7 2.64783 -0.00115 0.00018 -0.00007 0.00011 2.64794 R8 2.57607 0.00011 0.00019 0.00005 0.00024 2.57631 R9 2.05927 -0.00005 -0.00015 -0.00006 -0.00020 2.05907 R10 2.71468 0.00010 -0.00020 -0.00002 -0.00022 2.71446 R11 2.05841 0.00001 -0.00004 0.00005 0.00001 2.05841 R12 2.05849 0.00001 -0.00003 0.00005 0.00001 2.05850 R13 2.05228 0.00002 -0.00005 0.00011 0.00006 2.05234 R14 2.04734 -0.00006 -0.00005 -0.00018 -0.00023 2.04710 R15 4.32747 -0.01926 0.00000 0.00000 0.00000 4.32747 R16 2.05026 0.00002 -0.00007 0.00011 0.00004 2.05030 R17 2.04597 -0.00005 -0.00005 -0.00015 -0.00021 2.04576 R18 4.39156 -0.01981 0.00000 0.00000 0.00000 4.39156 R19 2.69301 -0.00003 -0.00009 0.00006 -0.00003 2.69299 R20 2.69628 -0.00004 -0.00010 0.00000 -0.00010 2.69618 A1 2.11423 -0.00030 -0.00023 0.00000 -0.00022 2.11400 A2 2.05448 0.00013 0.00020 -0.00007 0.00014 2.05462 A3 2.11428 0.00017 0.00003 0.00006 0.00008 2.11436 A4 2.06666 0.00041 0.00011 -0.00001 0.00010 2.06676 A5 2.11623 0.00114 -0.00002 0.00002 0.00000 2.11623 A6 2.08690 -0.00163 -0.00009 0.00001 -0.00008 2.08682 A7 2.06792 0.00042 0.00011 0.00003 0.00014 2.06806 A8 2.08452 -0.00166 -0.00009 0.00000 -0.00009 2.08442 A9 2.11684 0.00116 -0.00002 -0.00001 -0.00003 2.11681 A10 2.11405 -0.00030 -0.00023 -0.00001 -0.00024 2.11381 A11 2.05493 0.00013 0.00021 -0.00007 0.00014 2.05507 A12 2.11402 0.00017 0.00003 0.00007 0.00010 2.11412 A13 2.10115 -0.00013 0.00011 -0.00001 0.00009 2.10124 A14 2.11711 0.00007 -0.00014 0.00002 -0.00012 2.11700 A15 2.06490 0.00006 0.00003 -0.00001 0.00002 2.06493 A16 2.10137 -0.00013 0.00011 -0.00001 0.00010 2.10147 A17 2.11706 0.00007 -0.00014 0.00003 -0.00012 2.11694 A18 2.06474 0.00006 0.00003 -0.00001 0.00002 2.06476 A19 2.13172 0.00049 -0.00060 -0.00034 -0.00094 2.13078 A20 2.09679 -0.00054 0.00013 0.00010 0.00023 2.09702 A21 1.63798 -0.00007 -0.00043 0.00010 -0.00033 1.63765 A22 1.95599 0.00010 0.00040 0.00035 0.00075 1.95674 A23 1.55096 -0.00070 0.00044 -0.00004 0.00040 1.55136 A24 1.94477 0.00078 0.00008 -0.00038 -0.00029 1.94447 A25 2.13726 0.00046 -0.00063 -0.00033 -0.00096 2.13630 A26 2.10019 -0.00054 0.00004 0.00012 0.00017 2.10035 A27 1.62409 0.00003 -0.00043 0.00004 -0.00039 1.62370 A28 1.95826 0.00011 0.00047 0.00037 0.00084 1.95911 A29 1.53118 -0.00068 0.00054 -0.00003 0.00052 1.53170 A30 1.95470 0.00069 0.00008 -0.00046 -0.00038 1.95433 A31 1.31418 0.00375 -0.00003 0.00002 -0.00002 1.31416 A32 1.97615 -0.00035 0.00045 -0.00026 0.00020 1.97634 A33 1.89457 -0.00125 -0.00002 0.00034 0.00033 1.89490 A34 1.98001 -0.00034 0.00025 -0.00048 -0.00023 1.97978 A35 1.89384 -0.00125 0.00017 0.00060 0.00077 1.89460 A36 2.20464 0.00063 -0.00056 -0.00013 -0.00069 2.20396 D1 0.03407 0.00020 0.00038 0.00021 0.00059 0.03466 D2 2.99971 -0.00048 0.00037 0.00034 0.00071 3.00042 D3 -3.12842 0.00020 0.00077 -0.00025 0.00052 -3.12790 D4 -0.16278 -0.00048 0.00076 -0.00012 0.00064 -0.16214 D5 -0.03418 -0.00020 -0.00037 -0.00017 -0.00055 -0.03473 D6 3.11398 -0.00007 -0.00007 -0.00050 -0.00056 3.11342 D7 3.12902 -0.00021 -0.00078 0.00031 -0.00047 3.12856 D8 -0.00600 -0.00007 -0.00047 -0.00002 -0.00049 -0.00649 D9 -0.00066 0.00002 -0.00002 -0.00006 -0.00008 -0.00074 D10 2.96486 -0.00036 -0.00006 0.00010 0.00005 2.96491 D11 -2.96933 0.00040 -0.00002 -0.00019 -0.00021 -2.96954 D12 -0.00381 0.00002 -0.00006 -0.00002 -0.00008 -0.00389 D13 2.49901 -0.00006 0.00015 -0.00017 -0.00002 2.49900 D14 -0.17114 -0.00017 0.00032 -0.00068 -0.00036 -0.17151 D15 -2.22645 -0.00083 0.00049 -0.00019 0.00030 -2.22615 D16 -0.82054 -0.00054 0.00016 -0.00004 0.00012 -0.82042 D17 2.79249 -0.00065 0.00033 -0.00055 -0.00022 2.79226 D18 0.73718 -0.00131 0.00051 -0.00006 0.00044 0.73762 D19 -0.03327 -0.00022 -0.00035 -0.00013 -0.00048 -0.03375 D20 3.12877 -0.00021 -0.00073 0.00033 -0.00040 3.12837 D21 -2.99539 0.00046 -0.00030 -0.00030 -0.00061 -2.99600 D22 0.16665 0.00047 -0.00069 0.00016 -0.00053 0.16612 D23 0.84305 0.00055 -0.00024 0.00008 -0.00016 0.84289 D24 -2.79807 0.00069 -0.00029 0.00044 0.00015 -2.79792 D25 -0.74654 0.00138 -0.00044 0.00009 -0.00035 -0.74689 D26 -2.47969 0.00007 -0.00026 0.00026 -0.00001 -2.47970 D27 0.16237 0.00021 -0.00032 0.00062 0.00030 0.16267 D28 2.21390 0.00091 -0.00047 0.00027 -0.00020 2.21370 D29 0.03447 0.00020 0.00037 0.00018 0.00055 0.03501 D30 -3.11382 0.00007 0.00007 0.00048 0.00055 -3.11327 D31 -3.12827 0.00019 0.00077 -0.00030 0.00046 -3.12780 D32 0.00663 0.00006 0.00047 0.00000 0.00046 0.00710 D33 -0.00043 0.00001 0.00000 -0.00003 -0.00003 -0.00046 D34 3.13479 -0.00013 -0.00030 0.00029 -0.00001 3.13478 D35 -3.13553 0.00013 0.00029 -0.00032 -0.00003 -3.13555 D36 -0.00031 0.00000 -0.00001 0.00000 -0.00001 -0.00032 D37 0.83691 0.00102 0.00060 -0.00007 0.00053 0.83745 D38 -1.07552 -0.00002 0.00040 0.00042 0.00082 -1.07470 D39 2.66879 0.00094 0.00078 0.00051 0.00129 2.67008 D40 -1.29477 0.00058 0.00118 0.00027 0.00145 -1.29332 D41 3.07598 -0.00046 0.00097 0.00076 0.00173 3.07772 D42 0.53711 0.00050 0.00136 0.00085 0.00221 0.53932 D43 3.01054 0.00065 0.00055 -0.00003 0.00052 3.01106 D44 1.09811 -0.00039 0.00034 0.00045 0.00080 1.09891 D45 -1.44077 0.00057 0.00073 0.00055 0.00127 -1.43949 D46 -0.83732 -0.00100 -0.00064 0.00011 -0.00052 -0.83785 D47 1.07039 0.00004 -0.00018 -0.00011 -0.00029 1.07011 D48 -2.67012 -0.00092 -0.00058 -0.00016 -0.00073 -2.67085 D49 1.29883 -0.00056 -0.00124 -0.00022 -0.00146 1.29737 D50 -3.07664 0.00047 -0.00079 -0.00044 -0.00123 -3.07786 D51 -0.53396 -0.00048 -0.00119 -0.00049 -0.00167 -0.53563 D52 -3.01095 -0.00064 -0.00049 0.00011 -0.00038 -3.01133 D53 -1.10324 0.00040 -0.00003 -0.00011 -0.00014 -1.10337 D54 1.43944 -0.00056 -0.00043 -0.00016 -0.00058 1.43886 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-3.727880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067033 1.883033 1.425580 2 6 0 -0.398983 0.700279 0.738427 3 6 0 -0.399679 0.699909 -0.700968 4 6 0 0.064230 1.881211 -1.390483 5 6 0 0.457840 2.989970 -0.701735 6 6 0 0.459477 2.990659 0.734693 7 1 0 0.075019 1.866212 2.515011 8 1 0 0.070412 1.863127 -2.479928 9 1 0 0.783452 3.891507 -1.219141 10 1 0 0.786597 3.892708 1.250350 11 6 0 -0.640627 -0.496741 -1.389024 12 1 0 -1.472359 -1.148709 -1.138696 13 1 0 -0.339696 -0.598996 -2.424629 14 6 0 -0.643246 -0.491823 1.429310 15 1 0 -1.463304 -1.154529 1.173400 16 1 0 -0.338033 -0.597448 2.462582 17 16 0 0.693151 -1.740687 -0.004201 18 8 0 2.056265 -1.325190 -0.014130 19 8 0 0.220939 -3.087030 -0.007431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445081 0.000000 3 C 2.477863 1.439396 0.000000 4 C 2.816065 2.478190 1.444339 0.000000 5 C 2.429713 2.837411 2.445346 1.363323 0.000000 6 C 1.363148 2.445979 2.836690 2.429706 1.436429 7 H 1.089590 2.177229 3.453711 3.905537 3.428824 8 H 3.905559 3.454035 2.176869 1.089612 2.140524 9 H 3.397318 3.926088 3.443050 2.141945 1.089266 10 H 2.141792 3.443730 3.925412 3.397343 2.175697 11 C 3.753145 2.453018 1.401231 2.480218 3.719697 12 H 4.258720 2.845081 2.181660 3.406599 4.587512 13 H 4.598913 3.420023 2.159111 2.717359 4.060185 14 C 2.478800 1.399317 2.453087 3.752738 4.228076 15 H 3.410618 2.182268 2.843149 4.257062 4.937995 16 H 2.718867 2.158823 3.419793 4.599095 4.849318 17 S 3.945585 2.775350 2.763380 3.928799 4.787592 18 O 4.040111 3.270643 3.256445 4.017904 4.652780 19 O 5.174817 3.909516 3.899624 5.159535 6.121119 6 7 8 9 10 6 C 0.000000 7 H 2.140495 0.000000 8 H 3.428774 4.994941 0.000000 9 H 2.175765 4.306691 2.492455 0.000000 10 H 1.089313 2.492468 4.306634 2.469494 0.000000 11 C 4.228754 4.619218 2.695297 4.616663 5.317004 12 H 4.937201 4.983342 3.640083 5.522584 6.018830 13 H 4.848259 5.536179 2.496657 4.783228 5.911803 14 C 3.718356 2.693506 4.619225 5.316328 4.615257 15 H 4.590440 3.645714 4.980496 6.019522 5.526535 16 H 4.061544 2.498596 5.536214 5.912997 4.784956 17 S 4.794393 4.442773 4.416390 5.762451 5.772155 18 O 4.662298 4.528458 4.493232 5.503274 5.517013 19 O 6.127475 5.560450 5.535337 7.105254 7.114684 11 12 13 14 15 11 C 0.000000 12 H 1.086050 0.000000 13 H 1.083279 1.799648 0.000000 14 C 2.818339 2.777334 3.867360 0.000000 15 H 2.770469 2.312121 3.810108 1.084972 0.000000 16 H 3.864786 3.815729 4.887212 1.082572 1.799601 17 S 2.290000 2.515343 2.868572 2.323913 2.525989 18 O 3.138453 3.707692 3.475413 3.172598 3.718429 19 O 3.059525 2.811424 3.513897 3.089683 2.822339 16 17 18 19 16 H 0.000000 17 S 2.907809 0.000000 18 O 3.520848 1.425067 0.000000 19 O 3.551258 1.426756 2.544119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834055 1.405153 -0.033036 2 6 0 0.680889 0.732663 -0.586411 3 6 0 0.670994 -0.706572 -0.605500 4 6 0 1.813697 -1.410570 -0.071896 5 6 0 2.897933 -0.735040 0.404277 6 6 0 2.908064 0.701214 0.424289 7 1 0 1.823979 2.494499 -0.012299 8 1 0 1.787992 -2.499842 -0.080852 9 1 0 3.771989 -1.263151 0.783257 10 1 0 3.789400 1.206037 0.817994 11 6 0 -0.511225 -1.382626 -0.935284 12 1 0 -1.103919 -1.117219 -1.805788 13 1 0 -0.640433 -2.421055 -0.655168 14 6 0 -0.487397 1.435411 -0.901596 15 1 0 -1.094959 1.194570 -1.767638 16 1 0 -0.606497 2.465618 -0.591030 17 16 0 -1.833077 -0.005008 0.329221 18 8 0 -1.510559 -0.034797 1.716993 19 8 0 -3.144489 0.007656 -0.232627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0783356 0.6901147 0.6396888 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5205877105 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000024 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199370618003E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003065 0.000018415 -0.000011738 2 6 -0.000009730 -0.000030022 0.000009080 3 6 -0.000005093 -0.000007436 0.000011738 4 6 0.000005911 0.000024586 0.000008169 5 6 -0.000006526 -0.000017703 -0.000030760 6 6 -0.000008935 -0.000019634 0.000032674 7 1 -0.000002051 -0.000006715 -0.000004386 8 1 -0.000003253 -0.000006135 0.000003973 9 1 0.000005663 0.000010860 -0.000003884 10 1 0.000006154 0.000009899 0.000003898 11 6 0.012003773 -0.011182869 0.012413740 12 1 -0.000013147 -0.000009692 0.000024544 13 1 0.000006037 -0.000006433 0.000026104 14 6 0.012247153 -0.011385044 -0.013088657 15 1 -0.000012225 -0.000001834 -0.000024956 16 1 0.000009438 -0.000002993 -0.000031074 17 16 -0.024256168 0.022643192 0.000662992 18 8 0.000022701 -0.000006474 0.000008849 19 8 0.000007233 -0.000023969 -0.000010307 ------------------------------------------------------------------- Cartesian Forces: Max 0.024256168 RMS 0.005887392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019864294 RMS 0.002730933 Search for a local minimum. Step number 29 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 22 23 24 25 26 27 28 29 DE= -4.56D-07 DEPred=-3.73D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.89D-03 DXMaxT set to 2.07D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 0 0 0 0 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00628 0.01051 0.01424 0.01687 0.01847 Eigenvalues --- 0.02101 0.02103 0.02105 0.02134 0.02228 Eigenvalues --- 0.02395 0.02751 0.03818 0.04567 0.04664 Eigenvalues --- 0.05443 0.05595 0.06235 0.07714 0.07961 Eigenvalues --- 0.08385 0.09456 0.11972 0.15185 0.15997 Eigenvalues --- 0.16000 0.16251 0.20886 0.21953 0.21994 Eigenvalues --- 0.23888 0.30739 0.31311 0.31945 0.32605 Eigenvalues --- 0.32627 0.34366 0.34879 0.34988 0.34997 Eigenvalues --- 0.36149 0.40205 0.41737 0.46103 0.47763 Eigenvalues --- 0.59006 0.72453 0.95761 0.970281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.59647472D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26973 -0.32689 0.02610 0.04571 -0.01465 Iteration 1 RMS(Cart)= 0.00019887 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73081 -0.00005 -0.00004 0.00003 0.00000 2.73080 R2 2.57598 0.00004 -0.00001 -0.00003 -0.00004 2.57594 R3 2.05903 0.00000 -0.00005 0.00001 -0.00004 2.05899 R4 2.72006 -0.00232 0.00007 -0.00006 0.00001 2.72007 R5 2.64433 -0.00111 -0.00003 -0.00009 -0.00012 2.64421 R6 2.72941 -0.00004 -0.00004 0.00007 0.00003 2.72943 R7 2.64794 -0.00109 -0.00008 0.00011 0.00004 2.64798 R8 2.57631 0.00004 -0.00001 -0.00002 -0.00003 2.57628 R9 2.05907 0.00000 -0.00005 0.00001 -0.00004 2.05903 R10 2.71446 0.00012 -0.00001 0.00007 0.00007 2.71452 R11 2.05841 0.00001 0.00001 0.00003 0.00004 2.05845 R12 2.05850 0.00001 0.00001 0.00002 0.00004 2.05854 R13 2.05234 0.00002 0.00006 0.00004 0.00010 2.05243 R14 2.04710 -0.00002 -0.00007 -0.00003 -0.00010 2.04700 R15 4.32747 -0.01931 0.00000 0.00000 0.00000 4.32747 R16 2.05030 0.00002 0.00005 0.00002 0.00007 2.05037 R17 2.04576 -0.00003 -0.00006 -0.00005 -0.00012 2.04565 R18 4.39156 -0.01986 0.00000 0.00000 0.00000 4.39156 R19 2.69299 0.00002 0.00001 0.00003 0.00003 2.69302 R20 2.69618 0.00002 0.00001 0.00001 0.00002 2.69620 A1 2.11400 -0.00026 -0.00003 0.00003 0.00000 2.11400 A2 2.05462 0.00012 -0.00002 -0.00005 -0.00007 2.05455 A3 2.11436 0.00014 0.00005 0.00003 0.00008 2.11444 A4 2.06676 0.00040 0.00000 0.00001 0.00001 2.06677 A5 2.11623 0.00116 0.00002 0.00002 0.00004 2.11627 A6 2.08682 -0.00164 -0.00002 -0.00004 -0.00005 2.08677 A7 2.06806 0.00040 0.00002 -0.00002 -0.00001 2.06806 A8 2.08442 -0.00168 -0.00002 -0.00004 -0.00006 2.08436 A9 2.11681 0.00120 0.00001 0.00005 0.00006 2.11688 A10 2.11381 -0.00027 -0.00003 0.00003 -0.00001 2.11381 A11 2.05507 0.00012 -0.00002 -0.00005 -0.00007 2.05500 A12 2.11412 0.00014 0.00005 0.00003 0.00008 2.11420 A13 2.10124 -0.00014 0.00002 -0.00002 0.00000 2.10124 A14 2.11700 0.00007 0.00000 0.00004 0.00004 2.11704 A15 2.06493 0.00007 -0.00002 -0.00002 -0.00004 2.06488 A16 2.10147 -0.00014 0.00002 -0.00002 0.00000 2.10147 A17 2.11694 0.00007 0.00000 0.00004 0.00004 2.11698 A18 2.06476 0.00007 -0.00002 -0.00002 -0.00004 2.06472 A19 2.13078 0.00052 -0.00018 -0.00002 -0.00021 2.13058 A20 2.09702 -0.00054 0.00009 0.00005 0.00014 2.09716 A21 1.63765 -0.00005 0.00000 -0.00001 -0.00001 1.63764 A22 1.95674 0.00007 0.00015 0.00004 0.00020 1.95693 A23 1.55136 -0.00071 -0.00007 -0.00006 -0.00013 1.55123 A24 1.94447 0.00078 -0.00011 -0.00009 -0.00021 1.94426 A25 2.13630 0.00050 -0.00019 -0.00007 -0.00025 2.13604 A26 2.10035 -0.00056 0.00009 0.00001 0.00010 2.10045 A27 1.62370 0.00006 -0.00002 0.00003 0.00001 1.62371 A28 1.95911 0.00009 0.00017 0.00009 0.00026 1.95936 A29 1.53170 -0.00070 -0.00006 0.00000 -0.00005 1.53165 A30 1.95433 0.00069 -0.00013 -0.00011 -0.00024 1.95408 A31 1.31416 0.00373 -0.00002 -0.00006 -0.00009 1.31407 A32 1.97634 -0.00037 0.00010 0.00003 0.00013 1.97647 A33 1.89490 -0.00126 -0.00003 0.00005 0.00002 1.89491 A34 1.97978 -0.00036 0.00004 -0.00013 -0.00009 1.97969 A35 1.89460 -0.00126 0.00005 0.00021 0.00026 1.89487 A36 2.20396 0.00066 -0.00009 -0.00008 -0.00017 2.20378 D1 0.03466 0.00019 0.00005 -0.00008 -0.00003 0.03463 D2 3.00042 -0.00049 0.00007 -0.00012 -0.00005 3.00037 D3 -3.12790 0.00020 -0.00002 0.00013 0.00011 -3.12779 D4 -0.16214 -0.00048 0.00000 0.00009 0.00009 -0.16205 D5 -0.03473 -0.00020 -0.00004 0.00009 0.00005 -0.03468 D6 3.11342 -0.00006 -0.00010 0.00025 0.00015 3.11357 D7 3.12856 -0.00020 0.00004 -0.00013 -0.00009 3.12846 D8 -0.00649 -0.00006 -0.00003 0.00003 0.00001 -0.00648 D9 -0.00074 0.00002 -0.00002 -0.00001 -0.00003 -0.00077 D10 2.96491 -0.00035 0.00001 -0.00007 -0.00006 2.96485 D11 -2.96954 0.00040 -0.00004 0.00002 -0.00002 -2.96956 D12 -0.00389 0.00003 -0.00002 -0.00003 -0.00005 -0.00393 D13 2.49900 -0.00007 0.00012 0.00010 0.00021 2.49921 D14 -0.17151 -0.00016 -0.00011 0.00000 -0.00011 -0.17162 D15 -2.22615 -0.00084 0.00003 0.00012 0.00015 -2.22600 D16 -0.82042 -0.00055 0.00014 0.00006 0.00020 -0.82022 D17 2.79226 -0.00064 -0.00009 -0.00003 -0.00013 2.79214 D18 0.73762 -0.00131 0.00005 0.00008 0.00013 0.73775 D19 -0.03375 -0.00021 -0.00002 0.00010 0.00007 -0.03368 D20 3.12837 -0.00021 0.00005 -0.00010 -0.00005 3.12832 D21 -2.99600 0.00047 -0.00004 0.00016 0.00012 -2.99588 D22 0.16612 0.00047 0.00003 -0.00004 -0.00001 0.16611 D23 0.84289 0.00055 -0.00013 -0.00012 -0.00025 0.84264 D24 -2.79792 0.00068 0.00007 0.00006 0.00013 -2.79779 D25 -0.74689 0.00139 -0.00003 -0.00004 -0.00007 -0.74696 D26 -2.47970 0.00008 -0.00010 -0.00018 -0.00028 -2.47998 D27 0.16267 0.00020 0.00010 0.00000 0.00010 0.16277 D28 2.21370 0.00091 0.00000 -0.00010 -0.00011 2.21359 D29 0.03501 0.00020 0.00004 -0.00009 -0.00005 0.03496 D30 -3.11327 0.00006 0.00010 -0.00024 -0.00014 -3.11341 D31 -3.12780 0.00019 -0.00004 0.00011 0.00007 -3.12773 D32 0.00710 0.00006 0.00002 -0.00003 -0.00001 0.00709 D33 -0.00046 0.00001 -0.00001 0.00000 -0.00001 -0.00047 D34 3.13478 -0.00013 0.00006 -0.00016 -0.00011 3.13467 D35 -3.13555 0.00013 -0.00007 0.00014 0.00007 -3.13548 D36 -0.00032 0.00000 0.00000 -0.00002 -0.00002 -0.00034 D37 0.83745 0.00101 0.00005 0.00005 0.00010 0.83755 D38 -1.07470 0.00000 0.00003 0.00021 0.00025 -1.07446 D39 2.67008 0.00093 0.00011 0.00025 0.00036 2.67044 D40 -1.29332 0.00054 0.00024 0.00007 0.00031 -1.29301 D41 3.07772 -0.00047 0.00022 0.00024 0.00046 3.07818 D42 0.53932 0.00046 0.00029 0.00028 0.00057 0.53989 D43 3.01106 0.00064 0.00012 0.00006 0.00018 3.01124 D44 1.09891 -0.00037 0.00010 0.00023 0.00033 1.09924 D45 -1.43949 0.00056 0.00017 0.00027 0.00044 -1.43905 D46 -0.83785 -0.00100 -0.00005 -0.00010 -0.00015 -0.83799 D47 1.07011 0.00001 0.00005 -0.00007 -0.00003 1.07008 D48 -2.67085 -0.00092 0.00000 -0.00009 -0.00009 -2.67094 D49 1.29737 -0.00053 -0.00024 -0.00016 -0.00040 1.29697 D50 -3.07786 0.00049 -0.00014 -0.00014 -0.00028 -3.07814 D51 -0.53563 -0.00044 -0.00019 -0.00016 -0.00035 -0.53598 D52 -3.01133 -0.00064 -0.00009 -0.00008 -0.00017 -3.01150 D53 -1.10337 0.00037 0.00000 -0.00006 -0.00006 -1.10343 D54 1.43886 -0.00055 -0.00004 -0.00008 -0.00012 1.43874 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-3.343042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4451 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3631 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4394 -DE/DX = -0.0023 ! ! R5 R(2,14) 1.3993 -DE/DX = -0.0011 ! ! R6 R(3,4) 1.4443 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4012 -DE/DX = -0.0011 ! ! R8 R(4,5) 1.3633 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4364 -DE/DX = 0.0001 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.086 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,17) 2.29 -DE/DX = -0.0193 ! ! R16 R(14,15) 1.085 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3239 -DE/DX = -0.0199 ! ! R19 R(17,18) 1.4251 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4268 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1236 -DE/DX = -0.0003 ! ! A2 A(2,1,7) 117.7212 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 121.1441 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.4165 -DE/DX = 0.0004 ! ! A5 A(1,2,14) 121.2509 -DE/DX = 0.0012 ! ! A6 A(3,2,14) 119.566 -DE/DX = -0.0016 ! ! A7 A(2,3,4) 118.4914 -DE/DX = 0.0004 ! ! A8 A(2,3,11) 119.4286 -DE/DX = -0.0017 ! ! A9 A(4,3,11) 121.2844 -DE/DX = 0.0012 ! ! A10 A(3,4,5) 121.1126 -DE/DX = -0.0003 ! ! A11 A(3,4,8) 117.7469 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 121.1299 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.3922 -DE/DX = -0.0001 ! ! A14 A(4,5,9) 121.2951 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 118.3116 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 120.4053 -DE/DX = -0.0001 ! ! A17 A(1,6,10) 121.2918 -DE/DX = 0.0001 ! ! A18 A(5,6,10) 118.3019 -DE/DX = 0.0001 ! ! A19 A(3,11,12) 122.0848 -DE/DX = 0.0005 ! ! A20 A(3,11,13) 120.1503 -DE/DX = -0.0005 ! ! A21 A(3,11,17) 93.8304 -DE/DX = -0.0001 ! ! A22 A(12,11,13) 112.1127 -DE/DX = 0.0001 ! ! A23 A(12,11,17) 88.8866 -DE/DX = -0.0007 ! ! A24 A(13,11,17) 111.41 -DE/DX = 0.0008 ! ! A25 A(2,14,15) 122.4007 -DE/DX = 0.0005 ! ! A26 A(2,14,16) 120.3414 -DE/DX = -0.0006 ! ! A27 A(2,14,17) 93.0311 -DE/DX = 0.0001 ! ! A28 A(15,14,16) 112.2486 -DE/DX = 0.0001 ! ! A29 A(15,14,17) 87.7598 -DE/DX = -0.0007 ! ! A30 A(16,14,17) 111.9748 -DE/DX = 0.0007 ! ! A31 A(11,17,14) 75.2958 -DE/DX = 0.0037 ! ! A32 A(11,17,18) 113.2362 -DE/DX = -0.0004 ! ! A33 A(11,17,19) 108.5695 -DE/DX = -0.0013 ! ! A34 A(14,17,18) 113.433 -DE/DX = -0.0004 ! ! A35 A(14,17,19) 108.5527 -DE/DX = -0.0013 ! ! A36 A(18,17,19) 126.2774 -DE/DX = 0.0007 ! ! D1 D(6,1,2,3) 1.986 -DE/DX = 0.0002 ! ! D2 D(6,1,2,14) 171.9113 -DE/DX = -0.0005 ! ! D3 D(7,1,2,3) -179.2155 -DE/DX = 0.0002 ! ! D4 D(7,1,2,14) -9.2902 -DE/DX = -0.0005 ! ! D5 D(2,1,6,5) -1.9896 -DE/DX = -0.0002 ! ! D6 D(2,1,6,10) 178.3857 -DE/DX = -0.0001 ! ! D7 D(7,1,6,5) 179.253 -DE/DX = -0.0002 ! ! D8 D(7,1,6,10) -0.3716 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -0.0424 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.8768 -DE/DX = -0.0004 ! ! D11 D(14,2,3,4) -170.1419 -DE/DX = 0.0004 ! ! D12 D(14,2,3,11) -0.2227 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 143.182 -DE/DX = -0.0001 ! ! D14 D(1,2,14,16) -9.8265 -DE/DX = -0.0002 ! ! D15 D(1,2,14,17) -127.5489 -DE/DX = -0.0008 ! ! D16 D(3,2,14,15) -47.0065 -DE/DX = -0.0005 ! ! D17 D(3,2,14,16) 159.985 -DE/DX = -0.0006 ! ! D18 D(3,2,14,17) 42.2626 -DE/DX = -0.0013 ! ! D19 D(2,3,4,5) -1.9339 -DE/DX = -0.0002 ! ! D20 D(2,3,4,8) 179.2421 -DE/DX = -0.0002 ! ! D21 D(11,3,4,5) -171.658 -DE/DX = 0.0005 ! ! D22 D(11,3,4,8) 9.5181 -DE/DX = 0.0005 ! ! D23 D(2,3,11,12) 48.2942 -DE/DX = 0.0006 ! ! D24 D(2,3,11,13) -160.3093 -DE/DX = 0.0007 ! ! D25 D(2,3,11,17) -42.7939 -DE/DX = 0.0014 ! ! D26 D(4,3,11,12) -142.0762 -DE/DX = 0.0001 ! ! D27 D(4,3,11,13) 9.3203 -DE/DX = 0.0002 ! ! D28 D(4,3,11,17) 126.8357 -DE/DX = 0.0009 ! ! D29 D(3,4,5,6) 2.0061 -DE/DX = 0.0002 ! ! D30 D(3,4,5,9) -178.3774 -DE/DX = 0.0001 ! ! D31 D(8,4,5,6) -179.2098 -DE/DX = 0.0002 ! ! D32 D(8,4,5,9) 0.4067 -DE/DX = 0.0001 ! ! D33 D(4,5,6,1) -0.0262 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.6095 -DE/DX = -0.0001 ! ! D35 D(9,5,6,1) -179.6541 -DE/DX = 0.0001 ! ! D36 D(9,5,6,10) -0.0183 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 47.9823 -DE/DX = 0.001 ! ! D38 D(3,11,17,18) -61.5758 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 152.9845 -DE/DX = 0.0009 ! ! D40 D(12,11,17,14) -74.1017 -DE/DX = 0.0005 ! ! D41 D(12,11,17,18) 176.3402 -DE/DX = -0.0005 ! ! D42 D(12,11,17,19) 30.9006 -DE/DX = 0.0005 ! ! D43 D(13,11,17,14) 172.5208 -DE/DX = 0.0006 ! ! D44 D(13,11,17,18) 62.9627 -DE/DX = -0.0004 ! ! D45 D(13,11,17,19) -82.4769 -DE/DX = 0.0006 ! ! D46 D(2,14,17,11) -48.0051 -DE/DX = -0.001 ! ! D47 D(2,14,17,18) 61.3125 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.0283 -DE/DX = -0.0009 ! ! D49 D(15,14,17,11) 74.3339 -DE/DX = -0.0005 ! ! D50 D(15,14,17,18) -176.3485 -DE/DX = 0.0005 ! ! D51 D(15,14,17,19) -30.6894 -DE/DX = -0.0004 ! ! D52 D(16,14,17,11) -172.5363 -DE/DX = -0.0006 ! ! D53 D(16,14,17,18) -63.2187 -DE/DX = 0.0004 ! ! D54 D(16,14,17,19) 82.4404 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067033 1.883033 1.425580 2 6 0 -0.398983 0.700279 0.738427 3 6 0 -0.399679 0.699909 -0.700968 4 6 0 0.064230 1.881211 -1.390483 5 6 0 0.457840 2.989970 -0.701735 6 6 0 0.459477 2.990659 0.734693 7 1 0 0.075019 1.866212 2.515011 8 1 0 0.070412 1.863127 -2.479928 9 1 0 0.783452 3.891507 -1.219141 10 1 0 0.786597 3.892708 1.250350 11 6 0 -0.640627 -0.496741 -1.389024 12 1 0 -1.472359 -1.148709 -1.138696 13 1 0 -0.339696 -0.598996 -2.424629 14 6 0 -0.643246 -0.491823 1.429310 15 1 0 -1.463304 -1.154529 1.173400 16 1 0 -0.338033 -0.597448 2.462582 17 16 0 0.693151 -1.740687 -0.004201 18 8 0 2.056265 -1.325190 -0.014130 19 8 0 0.220939 -3.087030 -0.007431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445081 0.000000 3 C 2.477863 1.439396 0.000000 4 C 2.816065 2.478190 1.444339 0.000000 5 C 2.429713 2.837411 2.445346 1.363323 0.000000 6 C 1.363148 2.445979 2.836690 2.429706 1.436429 7 H 1.089590 2.177229 3.453711 3.905537 3.428824 8 H 3.905559 3.454035 2.176869 1.089612 2.140524 9 H 3.397318 3.926088 3.443050 2.141945 1.089266 10 H 2.141792 3.443730 3.925412 3.397343 2.175697 11 C 3.753145 2.453018 1.401231 2.480218 3.719697 12 H 4.258720 2.845081 2.181660 3.406599 4.587512 13 H 4.598913 3.420023 2.159111 2.717359 4.060185 14 C 2.478800 1.399317 2.453087 3.752738 4.228076 15 H 3.410618 2.182268 2.843149 4.257062 4.937995 16 H 2.718867 2.158823 3.419793 4.599095 4.849318 17 S 3.945585 2.775350 2.763380 3.928799 4.787592 18 O 4.040111 3.270643 3.256445 4.017904 4.652780 19 O 5.174817 3.909516 3.899624 5.159535 6.121119 6 7 8 9 10 6 C 0.000000 7 H 2.140495 0.000000 8 H 3.428774 4.994941 0.000000 9 H 2.175765 4.306691 2.492455 0.000000 10 H 1.089313 2.492468 4.306634 2.469494 0.000000 11 C 4.228754 4.619218 2.695297 4.616663 5.317004 12 H 4.937201 4.983342 3.640083 5.522584 6.018830 13 H 4.848259 5.536179 2.496657 4.783228 5.911803 14 C 3.718356 2.693506 4.619225 5.316328 4.615257 15 H 4.590440 3.645714 4.980496 6.019522 5.526535 16 H 4.061544 2.498596 5.536214 5.912997 4.784956 17 S 4.794393 4.442773 4.416390 5.762451 5.772155 18 O 4.662298 4.528458 4.493232 5.503274 5.517013 19 O 6.127475 5.560450 5.535337 7.105254 7.114684 11 12 13 14 15 11 C 0.000000 12 H 1.086050 0.000000 13 H 1.083279 1.799648 0.000000 14 C 2.818339 2.777334 3.867360 0.000000 15 H 2.770469 2.312121 3.810108 1.084972 0.000000 16 H 3.864786 3.815729 4.887212 1.082572 1.799601 17 S 2.290000 2.515343 2.868572 2.323913 2.525989 18 O 3.138453 3.707692 3.475413 3.172598 3.718429 19 O 3.059525 2.811424 3.513897 3.089683 2.822339 16 17 18 19 16 H 0.000000 17 S 2.907809 0.000000 18 O 3.520848 1.425067 0.000000 19 O 3.551258 1.426756 2.544119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834055 1.405153 -0.033036 2 6 0 0.680889 0.732663 -0.586411 3 6 0 0.670994 -0.706572 -0.605500 4 6 0 1.813697 -1.410570 -0.071896 5 6 0 2.897933 -0.735040 0.404277 6 6 0 2.908064 0.701214 0.424289 7 1 0 1.823979 2.494499 -0.012299 8 1 0 1.787992 -2.499842 -0.080852 9 1 0 3.771989 -1.263151 0.783257 10 1 0 3.789400 1.206037 0.817994 11 6 0 -0.511225 -1.382626 -0.935284 12 1 0 -1.103919 -1.117219 -1.805788 13 1 0 -0.640433 -2.421055 -0.655168 14 6 0 -0.487397 1.435411 -0.901596 15 1 0 -1.094959 1.194570 -1.767638 16 1 0 -0.606497 2.465618 -0.591030 17 16 0 -1.833077 -0.005008 0.329221 18 8 0 -1.510559 -0.034797 1.716993 19 8 0 -3.144489 0.007656 -0.232627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0783356 0.6901147 0.6396888 ********************************************************************** 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 -- -1.18356 -1.10966 -1.09261 -1.02708 -0.99214 Alpha occ. eigenvalues -- -0.90372 -0.86115 -0.78251 -0.73666 -0.73391 Alpha occ. eigenvalues -- -0.63847 -0.61565 -0.59568 -0.56054 -0.55468 Alpha occ. eigenvalues -- -0.54353 -0.53486 -0.53228 -0.52457 -0.51632 Alpha occ. eigenvalues -- -0.48092 -0.46579 -0.44546 -0.44202 -0.43753 Alpha occ. eigenvalues -- -0.41574 -0.39086 -0.33208 -0.32738 Alpha virt. eigenvalues -- -0.05969 -0.01445 0.01312 0.02875 0.05529 Alpha virt. eigenvalues -- 0.08453 0.09953 0.13627 0.13697 0.15669 Alpha virt. eigenvalues -- 0.16457 0.16859 0.17201 0.18327 0.19705 Alpha virt. eigenvalues -- 0.19791 0.20171 0.20581 0.20957 0.21537 Alpha virt. eigenvalues -- 0.21672 0.21738 0.22191 0.28055 0.28087 Alpha virt. eigenvalues -- 0.28805 0.29461 0.32684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168710 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.961733 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.965431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167267 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130091 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845785 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850556 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.445649 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825787 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833571 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.443958 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826706 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833885 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.486408 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.679306 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.707575 Mulliken charges: 1 1 C -0.168710 2 C 0.038267 3 C 0.034569 4 C -0.167267 5 C -0.131131 6 C -0.130091 7 H 0.154215 8 H 0.154029 9 H 0.149522 10 H 0.149444 11 C -0.445649 12 H 0.174213 13 H 0.166429 14 C -0.443958 15 H 0.173294 16 H 0.166115 17 S 1.513592 18 O -0.679306 19 O -0.707575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014495 2 C 0.038267 3 C 0.034569 4 C -0.013238 5 C 0.018391 6 C 0.019353 11 C -0.105007 14 C -0.104549 17 S 1.513592 18 O -0.679306 19 O -0.707575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9508 Y= 0.0280 Z= -1.8750 Tot= 3.4962 N-N= 3.375205877105D+02 E-N=-6.031404010160D+02 KE=-3.434202013826D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-20 16|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.0670334753,1.8830330026,1.42557961 26|C,-0.3989832325,0.7002785086,0.7384273901|C,-0.3996788231,0.6999092 133,-0.7009680506|C,0.0642302561,1.8812109504,-1.3904829952|C,0.457840 4818,2.9899696917,-0.7017350327|C,0.4594768373,2.9906594151,0.73469325 74|H,0.0750188547,1.8662117067,2.5150105412|H,0.0704120727,1.863127252 8,-2.4799276867|H,0.7834516208,3.8915067323,-1.2191411895|H,0.78659709 84,3.892708468,1.2503503333|C,-0.6406269992,-0.4967408267,-1.389023634 4|H,-1.4723588629,-1.1487091657,-1.1386961361|H,-0.3396963169,-0.59899 56121,-2.4246290186|C,-0.6432460459,-0.4918228893,1.4293101807|H,-1.46 3303951,-1.1545293511,1.1733996451|H,-0.3380332352,-0.5974480594,2.462 5819626|S,0.6931512415,-1.740686817,-0.0042010321|O,2.0562647635,-1.32 51899325,-0.0141298231|O,0.2209394448,-3.0870297377,-0.007431464||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0019937|RMSD=7.310e-009|RMSF=5.887 e-003|Dipole=-0.8143821,1.1084687,0.0093336|PG=C01 [X(C8H8O2S1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:00:00 2016. 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0670334753,1.8830330026,1.4255796126 C,0,-0.3989832325,0.7002785086,0.7384273901 C,0,-0.3996788231,0.6999092133,-0.7009680506 C,0,0.0642302561,1.8812109504,-1.3904829952 C,0,0.4578404818,2.9899696917,-0.7017350327 C,0,0.4594768373,2.9906594151,0.7346932574 H,0,0.0750188547,1.8662117067,2.5150105412 H,0,0.0704120727,1.8631272528,-2.4799276867 H,0,0.7834516208,3.8915067323,-1.2191411895 H,0,0.7865970984,3.892708468,1.2503503333 C,0,-0.6406269992,-0.4967408267,-1.3890236344 H,0,-1.4723588629,-1.1487091657,-1.1386961361 H,0,-0.3396963169,-0.5989956121,-2.4246290186 C,0,-0.6432460459,-0.4918228893,1.4293101807 H,0,-1.463303951,-1.1545293511,1.1733996451 H,0,-0.3380332352,-0.5974480594,2.4625819626 S,0,0.6931512415,-1.740686817,-0.0042010321 O,0,2.0562647635,-1.3251899325,-0.0141298231 O,0,0.2209394448,-3.0870297377,-0.007431464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4451 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3631 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4394 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4443 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4012 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3633 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4364 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.086 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.29 frozen, calculate D2E/DX2 analyt! ! R16 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3239 frozen, calculate D2E/DX2 analyt! ! R19 R(17,18) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4268 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.1236 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.7212 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1441 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4165 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.2509 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.566 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.4914 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.4286 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.2844 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.1126 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.7469 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.1299 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3922 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.2951 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 118.3116 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4053 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.2918 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 118.3019 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.0848 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 120.1503 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 93.8304 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 112.1127 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 88.8866 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 111.41 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 122.4007 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 120.3414 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 93.0311 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.2486 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 87.7598 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 111.9748 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 75.2958 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.2362 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 108.5695 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 113.433 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 108.5527 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.2774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.986 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.9113 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.2155 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -9.2902 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.3857 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.253 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3716 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0424 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 169.8768 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -170.1419 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.2227 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 143.182 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -9.8265 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -127.5489 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -47.0065 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 159.985 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 42.2626 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.9339 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.2421 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -171.658 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 9.5181 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 48.2942 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -160.3093 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -42.7939 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -142.0762 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 9.3203 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 126.8357 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 2.0061 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.3774 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.2098 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.4067 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0262 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.6095 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.6541 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0183 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 47.9823 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -61.5758 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 152.9845 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -74.1017 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 176.3402 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 30.9006 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 172.5208 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 62.9627 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -82.4769 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) -48.0051 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 61.3125 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -153.0283 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 74.3339 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -176.3485 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -30.6894 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -172.5363 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -63.2187 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 82.4404 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067033 1.883033 1.425580 2 6 0 -0.398983 0.700279 0.738427 3 6 0 -0.399679 0.699909 -0.700968 4 6 0 0.064230 1.881211 -1.390483 5 6 0 0.457840 2.989970 -0.701735 6 6 0 0.459477 2.990659 0.734693 7 1 0 0.075019 1.866212 2.515011 8 1 0 0.070412 1.863127 -2.479928 9 1 0 0.783452 3.891507 -1.219141 10 1 0 0.786597 3.892708 1.250350 11 6 0 -0.640627 -0.496741 -1.389024 12 1 0 -1.472359 -1.148709 -1.138696 13 1 0 -0.339696 -0.598996 -2.424629 14 6 0 -0.643246 -0.491823 1.429310 15 1 0 -1.463304 -1.154529 1.173400 16 1 0 -0.338033 -0.597448 2.462582 17 16 0 0.693151 -1.740687 -0.004201 18 8 0 2.056265 -1.325190 -0.014130 19 8 0 0.220939 -3.087030 -0.007431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445081 0.000000 3 C 2.477863 1.439396 0.000000 4 C 2.816065 2.478190 1.444339 0.000000 5 C 2.429713 2.837411 2.445346 1.363323 0.000000 6 C 1.363148 2.445979 2.836690 2.429706 1.436429 7 H 1.089590 2.177229 3.453711 3.905537 3.428824 8 H 3.905559 3.454035 2.176869 1.089612 2.140524 9 H 3.397318 3.926088 3.443050 2.141945 1.089266 10 H 2.141792 3.443730 3.925412 3.397343 2.175697 11 C 3.753145 2.453018 1.401231 2.480218 3.719697 12 H 4.258720 2.845081 2.181660 3.406599 4.587512 13 H 4.598913 3.420023 2.159111 2.717359 4.060185 14 C 2.478800 1.399317 2.453087 3.752738 4.228076 15 H 3.410618 2.182268 2.843149 4.257062 4.937995 16 H 2.718867 2.158823 3.419793 4.599095 4.849318 17 S 3.945585 2.775350 2.763380 3.928799 4.787592 18 O 4.040111 3.270643 3.256445 4.017904 4.652780 19 O 5.174817 3.909516 3.899624 5.159535 6.121119 6 7 8 9 10 6 C 0.000000 7 H 2.140495 0.000000 8 H 3.428774 4.994941 0.000000 9 H 2.175765 4.306691 2.492455 0.000000 10 H 1.089313 2.492468 4.306634 2.469494 0.000000 11 C 4.228754 4.619218 2.695297 4.616663 5.317004 12 H 4.937201 4.983342 3.640083 5.522584 6.018830 13 H 4.848259 5.536179 2.496657 4.783228 5.911803 14 C 3.718356 2.693506 4.619225 5.316328 4.615257 15 H 4.590440 3.645714 4.980496 6.019522 5.526535 16 H 4.061544 2.498596 5.536214 5.912997 4.784956 17 S 4.794393 4.442773 4.416390 5.762451 5.772155 18 O 4.662298 4.528458 4.493232 5.503274 5.517013 19 O 6.127475 5.560450 5.535337 7.105254 7.114684 11 12 13 14 15 11 C 0.000000 12 H 1.086050 0.000000 13 H 1.083279 1.799648 0.000000 14 C 2.818339 2.777334 3.867360 0.000000 15 H 2.770469 2.312121 3.810108 1.084972 0.000000 16 H 3.864786 3.815729 4.887212 1.082572 1.799601 17 S 2.290000 2.515343 2.868572 2.323913 2.525989 18 O 3.138453 3.707692 3.475413 3.172598 3.718429 19 O 3.059525 2.811424 3.513897 3.089683 2.822339 16 17 18 19 16 H 0.000000 17 S 2.907809 0.000000 18 O 3.520848 1.425067 0.000000 19 O 3.551258 1.426756 2.544119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834055 1.405153 -0.033036 2 6 0 0.680889 0.732663 -0.586411 3 6 0 0.670994 -0.706572 -0.605500 4 6 0 1.813697 -1.410570 -0.071896 5 6 0 2.897933 -0.735040 0.404277 6 6 0 2.908064 0.701214 0.424289 7 1 0 1.823979 2.494499 -0.012299 8 1 0 1.787992 -2.499842 -0.080852 9 1 0 3.771989 -1.263151 0.783257 10 1 0 3.789400 1.206037 0.817994 11 6 0 -0.511225 -1.382626 -0.935284 12 1 0 -1.103919 -1.117219 -1.805788 13 1 0 -0.640433 -2.421055 -0.655168 14 6 0 -0.487397 1.435411 -0.901596 15 1 0 -1.094959 1.194570 -1.767638 16 1 0 -0.606497 2.465618 -0.591030 17 16 0 -1.833077 -0.005008 0.329221 18 8 0 -1.510559 -0.034797 1.716993 19 8 0 -3.144489 0.007656 -0.232627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0783356 0.6901147 0.6396888 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5205877105 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199370618378E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0001 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=3.51D-01 Max=6.35D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.45D-02 Max=9.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.04D-02 Max=1.97D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.27D-03 Max=8.37D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.39D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=2.89D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.25D-04 Max=1.24D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.02D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=6.84D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.57D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=4.46D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.30D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=2.52D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.28D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 115.85 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 -- -1.18356 -1.10966 -1.09261 -1.02708 -0.99214 Alpha occ. eigenvalues -- -0.90372 -0.86115 -0.78251 -0.73666 -0.73391 Alpha occ. eigenvalues -- -0.63847 -0.61565 -0.59568 -0.56054 -0.55468 Alpha occ. eigenvalues -- -0.54353 -0.53486 -0.53228 -0.52457 -0.51632 Alpha occ. eigenvalues -- -0.48092 -0.46579 -0.44546 -0.44202 -0.43753 Alpha occ. eigenvalues -- -0.41574 -0.39086 -0.33208 -0.32738 Alpha virt. eigenvalues -- -0.05969 -0.01445 0.01312 0.02875 0.05529 Alpha virt. eigenvalues -- 0.08453 0.09953 0.13627 0.13697 0.15669 Alpha virt. eigenvalues -- 0.16457 0.16859 0.17201 0.18327 0.19705 Alpha virt. eigenvalues -- 0.19791 0.20171 0.20581 0.20957 0.21537 Alpha virt. eigenvalues -- 0.21672 0.21738 0.22191 0.28055 0.28087 Alpha virt. eigenvalues -- 0.28805 0.29461 0.32684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168710 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.961733 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.965431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167267 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130091 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845785 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850556 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.445649 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825787 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833571 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.443958 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826706 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833885 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.486408 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.679306 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.707575 Mulliken charges: 1 1 C -0.168710 2 C 0.038267 3 C 0.034569 4 C -0.167267 5 C -0.131131 6 C -0.130091 7 H 0.154215 8 H 0.154029 9 H 0.149522 10 H 0.149444 11 C -0.445649 12 H 0.174213 13 H 0.166429 14 C -0.443958 15 H 0.173294 16 H 0.166115 17 S 1.513592 18 O -0.679306 19 O -0.707575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014495 2 C 0.038267 3 C 0.034569 4 C -0.013238 5 C 0.018391 6 C 0.019353 11 C -0.105007 14 C -0.104549 17 S 1.513592 18 O -0.679306 19 O -0.707575 APT charges: 1 1 C -0.127686 2 C -0.149906 3 C -0.162781 4 C -0.123246 5 C -0.194584 6 C -0.187507 7 H 0.179212 8 H 0.178112 9 H 0.192828 10 H 0.192270 11 C -0.149848 12 H 0.099015 13 H 0.208046 14 C -0.149861 15 H 0.096765 16 H 0.206759 17 S 1.874157 18 O -0.892818 19 O -1.088850 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051526 2 C -0.149906 3 C -0.162781 4 C 0.054866 5 C -0.001756 6 C 0.004763 11 C 0.157212 14 C 0.153663 17 S 1.874157 18 O -0.892818 19 O -1.088850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9508 Y= 0.0280 Z= -1.8750 Tot= 3.4962 N-N= 3.375205877105D+02 E-N=-6.031404010386D+02 KE=-3.434202013726D+01 Exact polarizability: 173.149 0.970 110.623 10.084 -0.513 63.783 Approx polarizability: 139.039 -0.062 93.009 18.102 -0.251 56.668 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 --- -690.1728 -0.0195 -0.0171 -0.0102 29.0229 29.5939 Low frequencies --- 56.8089 83.7041 93.7315 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 43.9677743 59.6290906 30.0693914 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 -- -690.1727 82.7787 93.2034 Red. masses -- 6.2223 7.7151 6.0149 Frc consts -- 1.7463 0.0311 0.0308 IR Inten -- 71.3609 4.4009 0.8011 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.11 0.00 0.04 0.11 0.05 -0.20 2 6 -0.06 0.06 -0.06 -0.03 0.00 -0.10 0.04 0.06 -0.07 3 6 -0.06 -0.06 -0.06 -0.03 0.00 -0.11 -0.04 0.06 0.05 4 6 0.03 -0.01 0.04 -0.08 -0.01 0.00 -0.12 0.05 0.21 5 6 -0.02 -0.04 0.00 -0.17 -0.01 0.19 -0.08 0.03 0.14 6 6 -0.02 0.04 0.00 -0.18 -0.01 0.22 0.05 0.03 -0.11 7 1 0.02 0.02 0.02 -0.11 0.00 0.04 0.21 0.05 -0.38 8 1 0.01 -0.02 0.02 -0.07 -0.01 -0.04 -0.22 0.05 0.38 9 1 0.02 0.01 0.00 -0.23 -0.01 0.33 -0.15 0.01 0.27 10 1 0.02 -0.01 0.00 -0.25 -0.01 0.37 0.11 0.01 -0.21 11 6 0.27 -0.17 -0.22 -0.02 0.01 -0.16 -0.07 0.10 0.05 12 1 -0.26 0.16 0.25 -0.01 0.04 -0.16 0.03 0.06 -0.04 13 1 0.20 -0.17 -0.26 -0.03 0.00 -0.19 -0.11 0.11 0.07 14 6 0.27 0.17 -0.21 -0.03 -0.02 -0.15 0.07 0.09 -0.07 15 1 -0.26 -0.16 0.26 0.00 -0.04 -0.16 -0.03 0.05 0.02 16 1 0.22 0.18 -0.27 -0.05 -0.02 -0.17 0.11 0.11 -0.10 17 16 -0.16 0.00 0.15 0.09 0.01 -0.05 0.01 -0.05 0.00 18 8 0.02 0.00 0.07 0.41 0.04 -0.12 0.03 -0.40 -0.02 19 8 -0.04 0.00 -0.03 -0.04 -0.02 0.26 0.00 0.13 0.02 4 5 6 A A A Frequencies -- 115.8251 176.1331 179.6727 Red. masses -- 7.7911 3.5933 8.0469 Frc consts -- 0.0616 0.0657 0.1531 IR Inten -- 2.2921 0.0246 7.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.02 -0.04 0.01 0.11 0.04 0.00 0.16 2 6 -0.06 -0.12 0.00 0.02 0.02 -0.05 0.02 0.00 0.18 3 6 0.06 -0.12 -0.02 -0.02 0.02 0.03 0.02 -0.01 0.19 4 6 0.14 -0.01 -0.03 0.04 0.01 -0.13 0.05 0.00 0.13 5 6 0.07 0.10 -0.01 0.04 0.00 -0.11 0.17 0.00 -0.14 6 6 -0.08 0.10 0.02 -0.05 0.00 0.12 0.16 0.00 -0.11 7 1 -0.26 -0.01 0.04 -0.09 0.00 0.23 -0.02 -0.01 0.28 8 1 0.26 -0.01 -0.05 0.09 0.01 -0.26 0.01 0.00 0.23 9 1 0.12 0.18 -0.02 0.10 0.00 -0.25 0.26 0.01 -0.33 10 1 -0.13 0.18 0.04 -0.12 -0.01 0.28 0.23 0.01 -0.28 11 6 0.13 -0.21 -0.04 -0.11 0.04 0.25 0.05 0.00 0.04 12 1 0.04 -0.20 0.04 -0.09 -0.13 0.17 0.19 0.00 -0.05 13 1 0.18 -0.21 -0.02 -0.10 0.07 0.40 0.01 0.01 0.04 14 6 -0.14 -0.21 0.03 0.11 0.04 -0.25 0.07 -0.01 -0.01 15 1 -0.05 -0.21 -0.04 0.08 -0.12 -0.18 0.20 -0.04 -0.08 16 1 -0.19 -0.21 0.01 0.10 0.08 -0.41 0.02 0.00 -0.05 17 16 0.01 0.03 0.00 0.01 -0.01 0.01 -0.16 0.00 -0.15 18 8 0.00 -0.16 0.00 -0.01 -0.10 0.01 0.16 -0.01 -0.22 19 8 0.01 0.50 0.00 0.01 0.03 -0.01 -0.31 0.01 0.20 7 8 9 A A A Frequencies -- 248.8700 290.8069 307.6918 Red. masses -- 5.4221 20.3534 3.5051 Frc consts -- 0.1979 1.0141 0.1955 IR Inten -- 6.3839 155.8504 17.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.17 0.08 0.05 0.00 -0.03 0.01 0.09 2 6 -0.13 0.01 0.13 0.02 0.11 0.01 0.04 0.00 0.01 3 6 -0.12 -0.01 0.13 -0.02 0.11 -0.01 0.04 0.01 0.01 4 6 -0.15 -0.01 0.17 -0.08 0.06 -0.01 -0.03 -0.01 0.09 5 6 -0.02 0.00 -0.15 -0.04 -0.01 0.00 0.03 0.00 -0.04 6 6 -0.02 0.00 -0.15 0.04 -0.01 0.01 0.03 0.00 -0.04 7 1 -0.24 0.00 0.37 0.14 0.05 -0.01 -0.08 0.01 0.21 8 1 -0.24 -0.01 0.37 -0.12 0.06 -0.03 -0.09 -0.01 0.21 9 1 0.06 0.01 -0.32 -0.08 -0.06 0.01 0.05 0.00 -0.08 10 1 0.06 0.00 -0.32 0.07 -0.06 0.01 0.05 0.00 -0.09 11 6 -0.04 -0.04 -0.03 -0.07 0.09 0.04 0.00 0.14 -0.17 12 1 -0.04 0.02 -0.02 0.08 0.03 -0.11 0.13 0.33 -0.22 13 1 -0.04 -0.06 -0.12 0.04 0.05 -0.03 -0.12 0.10 -0.39 14 6 -0.04 0.05 -0.04 0.08 0.11 -0.02 0.00 -0.14 -0.18 15 1 -0.04 -0.02 -0.02 -0.09 0.07 0.14 0.13 -0.32 -0.23 16 1 -0.04 0.07 -0.12 0.00 0.07 0.05 -0.12 -0.09 -0.37 17 16 0.08 0.00 0.02 -0.01 -0.64 -0.01 0.07 -0.01 0.01 18 8 0.19 0.00 -0.01 0.01 0.45 0.00 -0.19 0.00 0.08 19 8 0.19 0.00 -0.21 0.00 0.43 0.00 0.01 0.00 0.14 10 11 12 A A A Frequencies -- 386.6452 417.0132 454.2324 Red. masses -- 3.5859 2.6580 2.5893 Frc consts -- 0.3158 0.2723 0.3148 IR Inten -- 47.0817 0.1055 0.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.06 0.05 0.03 0.07 -0.06 -0.01 0.10 2 6 0.02 0.00 0.08 -0.02 0.15 0.05 -0.02 -0.08 0.10 3 6 0.02 0.00 0.08 0.03 0.16 -0.05 0.01 -0.07 -0.08 4 6 0.07 -0.02 -0.06 -0.05 0.03 -0.06 0.07 -0.01 -0.12 5 6 0.02 0.00 0.04 -0.05 -0.09 0.06 -0.08 0.05 0.16 6 6 0.02 0.00 0.04 0.05 -0.09 -0.07 0.08 0.06 -0.15 7 1 0.14 0.02 -0.24 0.16 0.03 0.13 -0.16 -0.01 0.15 8 1 0.14 -0.02 -0.24 -0.16 0.03 -0.13 0.18 -0.01 -0.21 9 1 0.02 0.00 0.05 -0.15 -0.16 0.20 -0.23 0.07 0.52 10 1 0.02 -0.01 0.05 0.15 -0.15 -0.21 0.23 0.08 -0.52 11 6 -0.06 0.18 -0.03 0.13 -0.06 0.06 -0.09 0.02 0.02 12 1 0.03 0.44 -0.03 -0.03 -0.30 0.11 -0.11 0.05 0.04 13 1 -0.21 0.15 -0.27 0.37 -0.06 0.22 -0.13 0.01 0.00 14 6 -0.07 -0.18 -0.04 -0.13 -0.06 -0.06 0.09 0.02 -0.02 15 1 0.03 -0.44 -0.04 0.03 -0.30 -0.12 0.12 0.05 -0.05 16 1 -0.21 -0.14 -0.27 -0.38 -0.05 -0.21 0.13 0.03 -0.03 17 16 -0.11 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.15 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 463.4312 499.7994 563.9809 Red. masses -- 3.3793 4.9629 6.7149 Frc consts -- 0.4276 0.7304 1.2584 IR Inten -- 54.7027 1.3695 1.0517 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.12 0.17 0.11 0.04 -0.04 0.35 0.00 2 6 -0.11 0.01 0.23 0.17 -0.03 0.09 0.17 0.01 0.03 3 6 -0.10 0.00 0.24 -0.18 -0.03 -0.08 0.17 -0.02 0.03 4 6 0.03 -0.03 -0.10 -0.17 0.11 -0.04 -0.05 -0.35 -0.01 5 6 -0.05 -0.01 0.02 -0.14 0.13 -0.11 -0.25 -0.02 -0.11 6 6 -0.06 -0.01 0.03 0.14 0.13 0.11 -0.25 0.03 -0.12 7 1 0.22 0.04 -0.52 0.09 0.10 -0.06 -0.07 0.32 0.06 8 1 0.20 -0.03 -0.50 -0.08 0.10 0.04 -0.07 -0.33 0.04 9 1 0.01 0.01 -0.09 -0.17 -0.01 -0.23 -0.13 0.20 -0.04 10 1 -0.02 -0.02 -0.04 0.17 -0.02 0.22 -0.14 -0.19 -0.05 11 6 0.03 -0.08 -0.05 -0.12 -0.18 -0.07 0.14 0.07 0.09 12 1 0.08 0.03 -0.04 -0.27 -0.33 0.00 0.15 0.07 0.09 13 1 0.07 -0.13 -0.24 0.05 -0.18 0.01 0.11 0.08 0.12 14 6 0.02 0.08 -0.04 0.12 -0.17 0.06 0.14 -0.08 0.09 15 1 0.05 -0.03 -0.04 0.27 -0.34 -0.02 0.14 -0.08 0.09 16 1 0.06 0.15 -0.24 -0.05 -0.18 -0.03 0.11 -0.09 0.12 17 16 0.07 0.00 -0.05 0.00 0.01 0.00 -0.01 0.00 -0.01 18 8 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.03 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 0.00 16 17 18 A A A Frequencies -- 704.4519 741.8688 757.2662 Red. masses -- 3.1092 1.1661 1.1009 Frc consts -- 0.9091 0.3781 0.3720 IR Inten -- 0.3600 4.7528 1.9789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.02 0.01 -0.01 -0.01 -0.01 0.01 2 6 -0.12 -0.03 0.26 -0.01 0.01 -0.01 0.01 -0.01 -0.01 3 6 0.12 -0.03 -0.27 -0.01 -0.01 0.00 0.01 0.00 0.01 4 6 0.01 -0.02 0.05 0.02 -0.01 -0.01 -0.01 0.00 0.00 5 6 0.05 0.00 -0.05 0.00 -0.01 -0.01 -0.02 0.01 0.01 6 6 -0.05 0.00 0.05 0.02 0.01 -0.01 0.00 0.00 0.00 7 1 0.16 0.00 -0.48 -0.07 0.00 0.20 0.00 0.00 0.00 8 1 -0.16 -0.02 0.49 -0.04 -0.01 0.11 0.06 0.00 -0.17 9 1 0.07 0.03 -0.07 -0.06 0.00 0.16 0.03 0.00 -0.10 10 1 -0.07 0.03 0.07 -0.05 -0.01 0.16 0.04 0.00 -0.09 11 6 -0.02 0.05 0.01 -0.01 0.01 0.03 0.01 0.00 -0.07 12 1 -0.13 -0.15 0.03 -0.14 0.10 0.14 0.40 -0.30 -0.41 13 1 0.00 0.11 0.27 0.05 -0.05 -0.14 -0.27 0.19 0.52 14 6 0.02 0.05 -0.01 -0.02 -0.01 0.08 0.00 0.00 0.02 15 1 0.13 -0.15 -0.03 -0.42 -0.31 0.42 -0.15 -0.12 0.16 16 1 0.01 0.12 -0.28 0.26 0.19 -0.50 0.14 0.09 -0.22 17 16 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 805.3596 824.1048 879.7013 Red. masses -- 1.2535 5.6855 2.3853 Frc consts -- 0.4790 2.2750 1.0876 IR Inten -- 83.3686 1.2395 5.0489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.13 -0.04 2 6 0.01 0.01 -0.05 0.11 0.01 0.03 0.03 -0.11 0.03 3 6 0.01 0.00 -0.05 -0.11 0.02 -0.03 0.03 0.11 0.03 4 6 -0.02 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.04 5 6 -0.02 -0.01 0.05 0.27 -0.17 0.12 -0.05 0.03 -0.02 6 6 -0.02 0.01 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.02 7 1 0.14 0.01 -0.30 0.05 0.20 0.11 -0.17 -0.13 -0.09 8 1 0.13 0.00 -0.29 -0.05 0.21 -0.11 -0.18 0.13 -0.08 9 1 0.23 0.01 -0.50 0.30 -0.05 0.12 -0.10 -0.10 -0.08 10 1 0.23 0.01 -0.50 -0.30 -0.05 -0.13 -0.10 0.10 -0.08 11 6 0.00 0.03 0.02 -0.14 -0.06 -0.08 0.09 0.08 0.04 12 1 -0.22 0.08 0.18 -0.25 -0.23 -0.04 0.16 -0.08 -0.04 13 1 0.07 -0.01 -0.05 -0.05 -0.05 0.02 0.54 -0.04 -0.16 14 6 0.00 -0.03 0.02 0.14 -0.06 0.08 0.09 -0.09 0.04 15 1 -0.19 -0.05 0.16 0.24 -0.24 0.04 0.16 0.09 -0.05 16 1 0.05 -0.01 -0.01 0.05 -0.05 -0.03 0.55 0.03 -0.15 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 22 23 24 A A A Frequencies -- 893.7148 942.9905 949.6354 Red. masses -- 1.4111 1.4565 1.6606 Frc consts -- 0.6641 0.7631 0.8823 IR Inten -- 1.1741 28.4009 22.1736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.10 0.03 0.01 -0.06 0.04 0.08 0.02 2 6 -0.02 -0.01 0.05 0.02 0.02 -0.02 -0.01 -0.01 0.01 3 6 0.02 0.00 -0.05 0.02 -0.02 -0.02 -0.01 0.01 0.01 4 6 -0.03 -0.02 0.10 0.03 -0.01 -0.07 0.04 -0.07 0.02 5 6 -0.03 0.01 0.06 -0.03 0.01 0.06 0.03 -0.02 0.01 6 6 0.03 0.01 -0.06 -0.03 -0.01 0.06 0.03 0.01 0.01 7 1 -0.26 -0.04 0.50 -0.11 0.00 0.34 0.07 0.07 0.04 8 1 0.25 -0.02 -0.50 -0.11 -0.01 0.34 0.06 -0.07 0.03 9 1 0.15 0.03 -0.31 0.16 0.01 -0.35 0.07 0.05 0.03 10 1 -0.15 0.03 0.30 0.16 -0.01 -0.35 0.07 -0.06 0.03 11 6 0.00 0.03 -0.01 -0.03 -0.06 0.03 -0.08 0.03 -0.06 12 1 -0.16 -0.07 0.08 0.26 0.04 -0.15 -0.20 -0.43 -0.09 13 1 0.12 0.02 0.05 -0.03 -0.14 -0.30 0.44 -0.06 -0.05 14 6 0.00 0.03 0.01 -0.03 0.06 0.04 -0.08 -0.03 -0.06 15 1 0.16 -0.07 -0.08 0.26 -0.04 -0.16 -0.20 0.46 -0.08 16 1 -0.11 0.02 -0.06 -0.02 0.15 -0.31 0.46 0.06 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.09 19 8 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.06 0.00 -0.04 25 26 27 A A A Frequencies -- 964.0810 973.8249 985.3238 Red. masses -- 1.6006 1.7847 1.6976 Frc consts -- 0.8765 0.9972 0.9711 IR Inten -- 8.1561 110.2950 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 -0.04 0.00 0.09 0.05 0.02 -0.08 2 6 -0.03 -0.01 0.07 0.03 0.02 -0.05 -0.02 -0.01 0.03 3 6 0.03 -0.01 -0.07 0.03 -0.02 -0.05 0.02 -0.01 -0.03 4 6 -0.03 0.08 -0.01 -0.04 0.00 0.09 -0.05 0.02 0.08 5 6 -0.02 -0.02 0.05 0.02 0.02 -0.05 0.05 0.00 -0.13 6 6 0.02 -0.02 -0.05 0.02 -0.01 -0.05 -0.05 -0.01 0.13 7 1 0.06 0.07 0.09 0.22 0.01 -0.39 -0.13 0.01 0.34 8 1 -0.06 0.07 -0.08 0.22 -0.01 -0.39 0.13 0.02 -0.34 9 1 0.04 -0.12 -0.25 -0.10 0.01 0.22 -0.24 -0.04 0.50 10 1 -0.04 -0.13 0.24 -0.10 -0.01 0.22 0.24 -0.03 -0.50 11 6 0.03 -0.07 0.07 -0.02 -0.06 0.05 0.01 -0.02 0.02 12 1 0.34 0.35 -0.05 0.24 0.09 -0.11 0.05 0.10 0.02 13 1 -0.36 -0.05 -0.16 -0.03 -0.15 -0.33 -0.10 0.00 -0.02 14 6 -0.03 -0.07 -0.07 -0.02 0.06 0.05 -0.01 -0.02 -0.02 15 1 -0.32 0.34 0.05 0.24 -0.08 -0.12 -0.05 0.11 -0.01 16 1 0.34 -0.06 0.17 -0.02 0.16 -0.33 0.10 0.00 0.02 17 16 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.03 0.00 0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.08 0.00 -0.04 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1009.4934 1040.0527 1110.9555 Red. masses -- 3.4710 1.1823 1.7451 Frc consts -- 2.0841 0.7535 1.2690 IR Inten -- 203.3346 5.7739 4.8865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.01 0.01 0.01 -0.06 0.00 2 6 -0.02 0.00 0.04 0.00 0.00 -0.02 0.02 0.04 0.02 3 6 -0.02 0.00 0.03 -0.01 0.00 0.03 0.02 -0.04 0.01 4 6 0.00 0.04 -0.03 0.00 0.01 -0.01 0.01 0.06 0.00 5 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.07 0.15 -0.03 6 6 -0.02 0.01 0.01 0.01 0.00 0.00 -0.07 -0.14 -0.03 7 1 -0.12 -0.04 0.09 0.03 0.01 -0.02 0.56 -0.06 0.26 8 1 -0.11 0.04 0.08 -0.04 0.01 0.02 0.56 0.05 0.26 9 1 -0.02 -0.05 -0.05 -0.01 -0.03 -0.02 0.01 0.27 0.01 10 1 -0.02 0.06 -0.06 0.01 -0.02 0.02 0.01 -0.27 0.00 11 6 0.07 0.02 -0.01 0.06 -0.02 -0.05 0.00 0.01 -0.01 12 1 -0.23 0.20 0.23 -0.36 0.26 0.32 -0.07 -0.02 0.03 13 1 -0.23 0.14 0.28 -0.32 0.14 0.34 0.04 0.01 0.04 14 6 0.08 -0.02 -0.03 -0.05 -0.03 0.05 0.00 -0.01 -0.01 15 1 -0.30 -0.26 0.30 0.33 0.24 -0.30 -0.07 0.03 0.03 16 1 -0.31 -0.18 0.34 0.30 0.13 -0.30 0.04 -0.01 0.04 17 16 0.11 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.06 0.00 0.21 0.00 0.00 0.01 0.00 0.00 0.00 19 8 -0.23 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.6415 1191.3036 1217.8931 Red. masses -- 1.3085 1.0789 17.7541 Frc consts -- 1.0493 0.9021 15.5156 IR Inten -- 9.7329 1.2754 239.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.01 2 6 0.03 0.07 0.03 -0.03 -0.04 -0.01 0.02 -0.01 0.02 3 6 -0.03 0.07 -0.03 -0.03 0.04 -0.01 0.02 0.01 0.02 4 6 -0.01 -0.07 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 5 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 7 1 0.31 -0.06 0.14 -0.22 -0.02 -0.10 -0.10 0.00 -0.03 8 1 -0.31 -0.05 -0.14 -0.23 0.03 -0.10 -0.11 0.00 -0.03 9 1 0.25 0.50 0.12 0.28 0.58 0.13 0.03 0.07 0.02 10 1 -0.25 0.51 -0.10 0.27 -0.59 0.11 0.03 -0.07 0.02 11 6 -0.02 -0.04 0.01 0.01 0.00 0.01 -0.02 -0.02 -0.03 12 1 0.02 0.03 -0.01 0.04 0.04 -0.01 0.07 -0.19 -0.14 13 1 -0.16 -0.03 -0.06 -0.01 0.00 0.00 -0.03 -0.02 -0.03 14 6 0.01 -0.04 -0.01 0.01 0.00 0.01 -0.02 0.02 -0.03 15 1 -0.02 0.03 0.01 0.03 -0.04 -0.01 0.06 0.17 -0.13 16 1 0.16 -0.03 0.06 -0.01 -0.01 0.00 -0.02 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.01 0.40 18 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 0.01 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.21 34 35 36 A A A Frequencies -- 1271.6703 1298.1097 1300.3229 Red. masses -- 1.2840 1.1795 1.2994 Frc consts -- 1.2234 1.1710 1.2945 IR Inten -- 0.0677 35.1491 80.9067 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.03 0.03 0.01 0.00 0.01 0.00 2 6 0.05 0.08 0.03 -0.02 -0.06 -0.02 -0.09 0.01 -0.03 3 6 -0.05 0.08 -0.03 -0.06 -0.04 -0.02 -0.07 0.05 -0.03 4 6 -0.02 -0.03 -0.01 -0.02 0.01 -0.01 0.02 -0.03 0.01 5 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 6 6 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.06 0.00 7 1 -0.61 -0.03 -0.27 0.18 0.02 0.08 0.19 0.01 0.09 8 1 0.60 -0.04 0.27 0.05 0.00 0.03 0.26 -0.03 0.12 9 1 0.08 0.13 0.04 0.09 0.14 0.04 -0.01 -0.08 -0.01 10 1 -0.08 0.13 -0.03 -0.06 0.14 -0.02 0.07 -0.08 0.03 11 6 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 0.01 0.02 12 1 0.07 0.13 -0.01 0.26 0.52 -0.04 0.14 0.13 -0.05 13 1 -0.03 -0.01 0.03 0.54 0.03 0.38 0.08 0.01 0.06 14 6 0.01 -0.03 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 15 1 -0.07 0.13 0.01 -0.03 0.18 -0.02 0.30 -0.53 -0.07 16 1 0.03 -0.01 -0.03 -0.23 0.02 -0.16 0.52 -0.05 0.37 17 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1357.2219 1362.6478 1448.0145 Red. masses -- 1.8866 2.3445 4.2364 Frc consts -- 2.0475 2.5649 5.2335 IR Inten -- 22.7005 0.6470 12.6520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.11 -0.10 -0.05 0.26 0.01 0.11 2 6 0.10 0.06 0.04 0.02 0.11 0.03 -0.13 -0.07 -0.06 3 6 0.09 -0.03 0.03 -0.05 0.12 -0.04 -0.14 0.07 -0.06 4 6 0.01 -0.02 0.01 0.11 -0.10 0.05 0.26 -0.02 0.11 5 6 0.02 0.11 0.01 0.04 0.06 0.02 -0.10 0.16 -0.04 6 6 0.01 -0.09 0.00 -0.04 0.10 -0.02 -0.11 -0.16 -0.05 7 1 -0.30 -0.01 -0.14 0.21 -0.07 0.09 -0.35 -0.02 -0.15 8 1 -0.34 0.00 -0.16 -0.09 -0.07 -0.04 -0.35 0.03 -0.15 9 1 -0.07 -0.09 -0.04 -0.21 -0.46 -0.10 -0.30 -0.30 -0.13 10 1 -0.01 -0.04 -0.01 0.22 -0.47 0.09 -0.29 0.30 -0.12 11 6 -0.10 -0.09 -0.06 -0.07 -0.06 -0.01 0.01 0.03 0.03 12 1 0.00 0.42 0.05 0.09 0.21 -0.05 0.11 -0.02 -0.08 13 1 0.33 -0.04 0.30 0.06 -0.03 0.09 -0.02 0.02 -0.03 14 6 -0.07 0.07 -0.05 0.09 -0.09 0.03 0.01 -0.03 0.03 15 1 -0.02 -0.34 0.05 -0.09 0.34 0.05 0.10 0.02 -0.07 16 1 0.30 0.02 0.25 -0.18 -0.04 -0.19 -0.02 -0.02 -0.03 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1483.5237 1566.7820 1592.2556 Red. masses -- 5.5485 9.1238 10.2118 Frc consts -- 7.1948 13.1960 15.2539 IR Inten -- 61.2949 3.9896 11.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 -0.03 -0.07 -0.01 -0.22 0.25 -0.09 2 6 -0.09 0.41 -0.01 0.44 -0.14 0.15 -0.21 -0.08 -0.08 3 6 -0.11 -0.41 -0.02 -0.44 -0.11 -0.16 -0.19 0.09 -0.07 4 6 0.00 0.04 -0.01 0.02 -0.09 0.00 -0.22 -0.24 -0.10 5 6 0.01 0.01 0.00 0.11 0.08 0.05 0.28 0.36 0.12 6 6 0.01 0.00 0.00 -0.10 0.06 -0.04 0.27 -0.37 0.11 7 1 -0.35 -0.01 -0.13 0.12 -0.05 0.04 -0.03 0.19 0.00 8 1 -0.35 0.02 -0.13 -0.12 -0.06 -0.04 -0.03 -0.19 -0.01 9 1 0.03 0.05 0.02 -0.03 -0.20 -0.01 0.14 -0.01 0.06 10 1 0.03 -0.06 0.02 0.03 -0.20 0.01 0.14 0.01 0.06 11 6 0.07 0.14 0.06 0.28 0.16 0.10 0.13 0.05 0.04 12 1 0.20 -0.19 -0.12 0.16 -0.10 0.06 0.06 0.00 0.05 13 1 0.25 0.04 0.01 -0.09 0.14 -0.07 -0.07 0.06 -0.06 14 6 0.06 -0.14 0.06 -0.28 0.17 -0.10 0.14 -0.06 0.05 15 1 0.19 0.19 -0.12 -0.17 -0.10 -0.05 0.06 0.00 0.06 16 1 0.25 -0.04 0.02 0.08 0.14 0.07 -0.08 -0.06 -0.06 17 16 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1702.4397 2701.9365 2706.2014 Red. masses -- 9.6582 1.0946 1.0963 Frc consts -- 16.4926 4.7082 4.7306 IR Inten -- 0.1139 18.7212 100.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.15 0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.11 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.14 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.20 0.15 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.21 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 -0.15 -0.04 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.09 -0.15 0.03 0.00 0.03 0.00 0.00 0.02 0.00 9 1 0.02 -0.27 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 -0.27 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.05 -0.02 0.03 -0.03 12 1 -0.02 -0.01 0.03 0.40 -0.14 0.57 0.24 -0.08 0.34 13 1 0.01 -0.01 0.00 -0.08 -0.44 0.10 -0.05 -0.29 0.07 14 6 0.01 -0.01 0.01 0.02 0.03 0.03 -0.03 -0.05 -0.05 15 1 0.02 -0.01 -0.03 -0.26 -0.08 -0.35 0.41 0.12 0.55 16 1 -0.01 -0.01 0.00 0.05 -0.26 -0.07 -0.08 0.46 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2745.3510 2749.9761 2754.5554 Red. masses -- 1.0695 1.0690 1.0694 Frc consts -- 4.7493 4.7632 4.7807 IR Inten -- 31.4980 50.2482 29.1592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 -0.03 0.02 -0.01 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.03 0.02 0.01 0.03 0.01 0.01 -0.02 -0.02 -0.01 7 1 0.00 0.46 0.01 -0.01 0.57 0.01 -0.01 0.49 0.01 8 1 0.01 0.45 0.00 -0.02 -0.58 -0.01 0.01 0.48 0.00 9 1 0.43 -0.26 0.19 -0.33 0.20 -0.14 -0.35 0.21 -0.15 10 1 -0.44 -0.25 -0.20 -0.33 -0.19 -0.15 0.34 0.19 0.15 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 1 -0.02 0.01 -0.02 0.03 -0.01 0.04 -0.09 0.04 -0.14 13 1 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.23 0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 0.02 0.03 0.01 0.04 0.09 0.04 0.12 16 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.20 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2759.7998 2762.6376 2769.7441 Red. masses -- 1.0551 1.0727 1.0578 Frc consts -- 4.7348 4.8235 4.7814 IR Inten -- 473.2696 232.4046 25.3912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.02 -0.01 0.01 6 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 7 1 0.00 0.24 0.00 0.00 0.31 0.01 0.00 -0.24 0.00 8 1 0.01 0.19 0.00 -0.01 -0.35 0.00 0.01 0.23 0.00 9 1 -0.09 0.05 -0.04 0.43 -0.26 0.18 -0.19 0.12 -0.08 10 1 0.18 0.10 0.08 0.41 0.23 0.18 -0.20 -0.11 -0.09 11 6 -0.02 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.21 -0.10 0.31 0.08 -0.04 0.12 0.18 -0.09 0.26 13 1 0.08 0.58 -0.16 0.03 0.19 -0.05 0.06 0.45 -0.13 14 6 0.02 -0.03 0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.01 15 1 -0.16 -0.07 -0.24 0.14 0.06 0.20 0.21 0.09 0.30 16 1 -0.06 0.46 0.14 0.04 -0.33 -0.10 0.07 -0.51 -0.16 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 868.358902615.132212821.28018 X 0.99982 -0.00034 0.01890 Y 0.00027 0.99999 0.00343 Z -0.01891 -0.00342 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09974 0.03312 0.03070 Rotational constants (GHZ): 2.07834 0.69011 0.63969 1 imaginary frequencies ignored. Zero-point vibrational energy 345552.9 (Joules/Mol) 82.58913 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.10 134.10 166.65 253.42 258.51 (Kelvin) 358.07 418.41 442.70 556.30 599.99 653.54 666.77 719.10 811.44 1013.55 1067.38 1089.54 1158.73 1185.70 1265.69 1285.85 1356.75 1366.31 1387.10 1401.12 1417.66 1452.43 1496.40 1598.42 1678.53 1714.02 1752.27 1829.65 1867.69 1870.87 1952.74 1960.54 2083.37 2134.46 2254.25 2290.90 2449.43 3887.48 3893.62 3949.94 3956.60 3963.19 3970.73 3974.81 3985.04 Zero-point correction= 0.131614 (Hartree/Particle) Thermal correction to Energy= 0.141714 Thermal correction to Enthalpy= 0.142659 Thermal correction to Gibbs Free Energy= 0.095824 Sum of electronic and zero-point Energies= 0.133608 Sum of electronic and thermal Energies= 0.143708 Sum of electronic and thermal Enthalpies= 0.144652 Sum of electronic and thermal Free Energies= 0.097818 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.927 37.956 98.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.239 Vibrational 87.150 31.994 27.068 Vibration 1 0.600 1.961 3.824 Vibration 2 0.602 1.954 3.592 Vibration 3 0.608 1.936 3.169 Vibration 4 0.628 1.872 2.369 Vibration 5 0.629 1.867 2.332 Vibration 6 0.662 1.765 1.739 Vibration 7 0.687 1.691 1.469 Vibration 8 0.698 1.659 1.375 Vibration 9 0.755 1.499 1.013 Vibration 10 0.780 1.433 0.902 Vibration 11 0.813 1.352 0.783 Vibration 12 0.821 1.331 0.756 Vibration 13 0.855 1.250 0.659 Vibration 14 0.920 1.109 0.516 Q Log10(Q) Ln(Q) Total Bot 0.839735D-44 -44.075858 -101.488413 Total V=0 0.289949D+17 16.462322 37.905898 Vib (Bot) 0.108259D-57 -57.965538 -133.470584 Vib (Bot) 1 0.248679D+01 0.395639 0.910993 Vib (Bot) 2 0.220473D+01 0.343356 0.790606 Vib (Bot) 3 0.176604D+01 0.247001 0.568740 Vib (Bot) 4 0.114184D+01 0.057606 0.132642 Vib (Bot) 5 0.111800D+01 0.048440 0.111538 Vib (Bot) 6 0.784651D+00 -0.105324 -0.242517 Vib (Bot) 7 0.657306D+00 -0.182232 -0.419606 Vib (Bot) 8 0.615374D+00 -0.210861 -0.485525 Vib (Bot) 9 0.465442D+00 -0.332134 -0.764767 Vib (Bot) 10 0.422023D+00 -0.374663 -0.862694 Vib (Bot) 11 0.376232D+00 -0.424544 -0.977548 Vib (Bot) 12 0.365976D+00 -0.436548 -1.005188 Vib (Bot) 13 0.328897D+00 -0.482940 -1.112011 Vib (Bot) 14 0.274512D+00 -0.561439 -1.292762 Vib (V=0) 0.373802D+03 2.572642 5.923727 Vib (V=0) 1 0.303656D+01 0.482382 1.110725 Vib (V=0) 2 0.276072D+01 0.441022 1.015491 Vib (V=0) 3 0.233546D+01 0.368372 0.848207 Vib (V=0) 4 0.174652D+01 0.242173 0.557623 Vib (V=0) 5 0.172471D+01 0.236716 0.545059 Vib (V=0) 6 0.143042D+01 0.155463 0.357966 Vib (V=0) 7 0.132586D+01 0.122499 0.282064 Vib (V=0) 8 0.129290D+01 0.111564 0.256885 Vib (V=0) 9 0.118311D+01 0.073024 0.168145 Vib (V=0) 10 0.115430D+01 0.062317 0.143491 Vib (V=0) 11 0.112574D+01 0.051438 0.118441 Vib (V=0) 12 0.111963D+01 0.049074 0.112996 Vib (V=0) 13 0.109848D+01 0.040790 0.093923 Vib (V=0) 14 0.107040D+01 0.029546 0.068033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.906079D+06 5.957166 13.716882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003069 0.000018420 -0.000011738 2 6 -0.000009732 -0.000030024 0.000009075 3 6 -0.000005095 -0.000007439 0.000011741 4 6 0.000005914 0.000024592 0.000008169 5 6 -0.000006528 -0.000017706 -0.000030766 6 6 -0.000008937 -0.000019636 0.000032681 7 1 -0.000002050 -0.000006715 -0.000004386 8 1 -0.000003253 -0.000006135 0.000003973 9 1 0.000005663 0.000010860 -0.000003884 10 1 0.000006154 0.000009899 0.000003898 11 6 0.012003774 -0.011182870 0.012413740 12 1 -0.000013147 -0.000009692 0.000024544 13 1 0.000006037 -0.000006432 0.000026104 14 6 0.012247154 -0.011385044 -0.013088657 15 1 -0.000012226 -0.000001835 -0.000024956 16 1 0.000009438 -0.000002993 -0.000031074 17 16 -0.024256170 0.022643192 0.000662995 18 8 0.000022700 -0.000006475 0.000008848 19 8 0.000007235 -0.000023967 -0.000010309 ------------------------------------------------------------------- Cartesian Forces: Max 0.024256170 RMS 0.005887392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019864295 RMS 0.002730933 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 --- 0.00600 0.00699 0.00876 0.00912 0.01164 Eigenvalues --- 0.01289 0.01891 0.02166 0.02198 0.02432 Eigenvalues --- 0.02467 0.02535 0.02876 0.03015 0.03269 Eigenvalues --- 0.03806 0.03875 0.04017 0.04508 0.04599 Eigenvalues --- 0.05205 0.05568 0.10050 0.10944 0.11042 Eigenvalues --- 0.11053 0.13016 0.13221 0.14931 0.15156 Eigenvalues --- 0.16070 0.25645 0.25715 0.26160 0.26238 Eigenvalues --- 0.26443 0.27318 0.27711 0.28037 0.30733 Eigenvalues --- 0.33167 0.40157 0.44852 0.49527 0.51784 Eigenvalues --- 0.52695 0.54292 0.61311 0.692111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 60.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029157 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73081 -0.00005 0.00000 0.00003 0.00003 2.73083 R2 2.57598 0.00004 0.00000 -0.00005 -0.00005 2.57592 R3 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05902 R4 2.72006 -0.00232 0.00000 0.00000 0.00000 2.72007 R5 2.64433 -0.00111 0.00000 -0.00008 -0.00008 2.64425 R6 2.72941 -0.00004 0.00000 0.00004 0.00004 2.72945 R7 2.64794 -0.00109 0.00000 -0.00002 -0.00002 2.64793 R8 2.57631 0.00004 0.00000 -0.00005 -0.00005 2.57626 R9 2.05907 0.00000 0.00000 -0.00001 -0.00001 2.05906 R10 2.71446 0.00012 0.00000 0.00010 0.00010 2.71456 R11 2.05841 0.00001 0.00000 0.00004 0.00004 2.05846 R12 2.05850 0.00001 0.00000 0.00004 0.00004 2.05854 R13 2.05234 0.00002 0.00000 0.00011 0.00011 2.05245 R14 2.04710 -0.00002 0.00000 -0.00012 -0.00012 2.04698 R15 4.32747 -0.01931 0.00000 0.00000 0.00000 4.32747 R16 2.05030 0.00002 0.00000 0.00009 0.00009 2.05039 R17 2.04576 -0.00003 0.00000 -0.00012 -0.00012 2.04564 R18 4.39156 -0.01986 0.00000 0.00000 0.00000 4.39156 R19 2.69299 0.00002 0.00000 0.00006 0.00006 2.69304 R20 2.69618 0.00002 0.00000 0.00006 0.00006 2.69624 A1 2.11400 -0.00026 0.00000 0.00003 0.00003 2.11403 A2 2.05462 0.00012 0.00000 -0.00010 -0.00010 2.05453 A3 2.11436 0.00014 0.00000 0.00007 0.00007 2.11443 A4 2.06676 0.00040 0.00000 -0.00001 -0.00001 2.06675 A5 2.11623 0.00116 0.00000 0.00006 0.00006 2.11629 A6 2.08682 -0.00164 0.00000 -0.00006 -0.00006 2.08676 A7 2.06806 0.00040 0.00000 -0.00001 -0.00001 2.06805 A8 2.08442 -0.00168 0.00000 -0.00007 -0.00007 2.08435 A9 2.11681 0.00120 0.00000 0.00008 0.00008 2.11689 A10 2.11381 -0.00027 0.00000 0.00003 0.00003 2.11384 A11 2.05507 0.00012 0.00000 -0.00010 -0.00010 2.05497 A12 2.11412 0.00014 0.00000 0.00007 0.00007 2.11419 A13 2.10124 -0.00014 0.00000 -0.00001 -0.00001 2.10123 A14 2.11700 0.00007 0.00000 0.00005 0.00005 2.11705 A15 2.06493 0.00007 0.00000 -0.00004 -0.00004 2.06489 A16 2.10147 -0.00014 0.00000 -0.00001 -0.00001 2.10145 A17 2.11694 0.00007 0.00000 0.00005 0.00005 2.11699 A18 2.06476 0.00007 0.00000 -0.00004 -0.00004 2.06472 A19 2.13078 0.00052 0.00000 -0.00020 -0.00020 2.13058 A20 2.09702 -0.00054 0.00000 0.00016 0.00016 2.09718 A21 1.63765 -0.00005 0.00000 0.00005 0.00005 1.63770 A22 1.95674 0.00007 0.00000 0.00019 0.00019 1.95693 A23 1.55136 -0.00071 0.00000 -0.00019 -0.00019 1.55117 A24 1.94447 0.00078 0.00000 -0.00024 -0.00024 1.94423 A25 2.13630 0.00050 0.00000 -0.00027 -0.00027 2.13603 A26 2.10035 -0.00056 0.00000 0.00013 0.00013 2.10048 A27 1.62370 0.00006 0.00000 0.00003 0.00003 1.62373 A28 1.95911 0.00009 0.00000 0.00027 0.00027 1.95938 A29 1.53170 -0.00070 0.00000 -0.00002 -0.00002 1.53168 A30 1.95433 0.00069 0.00000 -0.00038 -0.00038 1.95395 A31 1.31416 0.00373 0.00000 -0.00010 -0.00010 1.31406 A32 1.97634 -0.00037 0.00000 0.00045 0.00045 1.97679 A33 1.89490 -0.00126 0.00000 -0.00024 -0.00024 1.89466 A34 1.97978 -0.00036 0.00000 -0.00035 -0.00035 1.97943 A35 1.89460 -0.00126 0.00000 0.00054 0.00054 1.89514 A36 2.20396 0.00066 0.00000 -0.00023 -0.00023 2.20373 D1 0.03466 0.00019 0.00000 -0.00002 -0.00002 0.03464 D2 3.00042 -0.00049 0.00000 -0.00007 -0.00007 3.00035 D3 -3.12790 0.00020 0.00000 0.00003 0.00003 -3.12787 D4 -0.16214 -0.00048 0.00000 -0.00002 -0.00002 -0.16217 D5 -0.03473 -0.00020 0.00000 0.00008 0.00008 -0.03465 D6 3.11342 -0.00006 0.00000 0.00011 0.00011 3.11353 D7 3.12856 -0.00020 0.00000 0.00003 0.00003 3.12859 D8 -0.00649 -0.00006 0.00000 0.00006 0.00006 -0.00642 D9 -0.00074 0.00002 0.00000 -0.00009 -0.00009 -0.00083 D10 2.96491 -0.00035 0.00000 -0.00013 -0.00013 2.96478 D11 -2.96954 0.00040 0.00000 -0.00005 -0.00005 -2.96959 D12 -0.00389 0.00003 0.00000 -0.00009 -0.00009 -0.00398 D13 2.49900 -0.00007 0.00000 0.00019 0.00019 2.49919 D14 -0.17151 -0.00016 0.00000 -0.00022 -0.00022 -0.17173 D15 -2.22615 -0.00084 0.00000 0.00018 0.00018 -2.22597 D16 -0.82042 -0.00055 0.00000 0.00015 0.00015 -0.82027 D17 2.79226 -0.00064 0.00000 -0.00027 -0.00027 2.79200 D18 0.73762 -0.00131 0.00000 0.00013 0.00013 0.73775 D19 -0.03375 -0.00021 0.00000 0.00014 0.00014 -0.03362 D20 3.12837 -0.00021 0.00000 0.00012 0.00012 3.12848 D21 -2.99600 0.00047 0.00000 0.00020 0.00020 -2.99580 D22 0.16612 0.00047 0.00000 0.00018 0.00018 0.16630 D23 0.84289 0.00055 0.00000 -0.00023 -0.00023 0.84267 D24 -2.79792 0.00068 0.00000 0.00018 0.00018 -2.79774 D25 -0.74689 0.00139 0.00000 -0.00002 -0.00002 -0.74691 D26 -2.47970 0.00008 0.00000 -0.00028 -0.00028 -2.47998 D27 0.16267 0.00020 0.00000 0.00013 0.00013 0.16280 D28 2.21370 0.00091 0.00000 -0.00007 -0.00007 2.21363 D29 0.03501 0.00020 0.00000 -0.00008 -0.00008 0.03493 D30 -3.11327 0.00006 0.00000 -0.00009 -0.00009 -3.11337 D31 -3.12780 0.00019 0.00000 -0.00006 -0.00006 -3.12786 D32 0.00710 0.00006 0.00000 -0.00008 -0.00008 0.00702 D33 -0.00046 0.00001 0.00000 -0.00003 -0.00003 -0.00049 D34 3.13478 -0.00013 0.00000 -0.00006 -0.00006 3.13472 D35 -3.13555 0.00013 0.00000 -0.00002 -0.00002 -3.13557 D36 -0.00032 0.00000 0.00000 -0.00005 -0.00005 -0.00037 D37 0.83745 0.00101 0.00000 0.00007 0.00007 0.83752 D38 -1.07470 0.00000 0.00000 0.00054 0.00054 -1.07416 D39 2.67008 0.00093 0.00000 0.00066 0.00066 2.67075 D40 -1.29332 0.00054 0.00000 0.00028 0.00028 -1.29303 D41 3.07772 -0.00047 0.00000 0.00075 0.00075 3.07847 D42 0.53932 0.00046 0.00000 0.00088 0.00088 0.54020 D43 3.01106 0.00064 0.00000 0.00019 0.00019 3.01125 D44 1.09891 -0.00037 0.00000 0.00066 0.00066 1.09957 D45 -1.43949 0.00056 0.00000 0.00079 0.00079 -1.43871 D46 -0.83785 -0.00100 0.00000 -0.00011 -0.00011 -0.83795 D47 1.07011 0.00001 0.00000 0.00039 0.00039 1.07050 D48 -2.67085 -0.00092 0.00000 0.00027 0.00027 -2.67057 D49 1.29737 -0.00053 0.00000 -0.00037 -0.00037 1.29700 D50 -3.07786 0.00049 0.00000 0.00012 0.00012 -3.07774 D51 -0.53563 -0.00044 0.00000 0.00001 0.00001 -0.53562 D52 -3.01133 -0.00064 0.00000 -0.00014 -0.00014 -3.01146 D53 -1.10337 0.00037 0.00000 0.00036 0.00036 -1.10301 D54 1.43886 -0.00055 0.00000 0.00024 0.00024 1.43910 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-5.688718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4451 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3631 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4394 -DE/DX = -0.0023 ! ! R5 R(2,14) 1.3993 -DE/DX = -0.0011 ! ! R6 R(3,4) 1.4443 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4012 -DE/DX = -0.0011 ! ! R8 R(4,5) 1.3633 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4364 -DE/DX = 0.0001 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.086 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,17) 2.29 -DE/DX = -0.0193 ! ! R16 R(14,15) 1.085 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3239 -DE/DX = -0.0199 ! ! R19 R(17,18) 1.4251 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4268 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1236 -DE/DX = -0.0003 ! ! A2 A(2,1,7) 117.7212 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 121.1441 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.4165 -DE/DX = 0.0004 ! ! A5 A(1,2,14) 121.2509 -DE/DX = 0.0012 ! ! A6 A(3,2,14) 119.566 -DE/DX = -0.0016 ! ! A7 A(2,3,4) 118.4914 -DE/DX = 0.0004 ! ! A8 A(2,3,11) 119.4286 -DE/DX = -0.0017 ! ! A9 A(4,3,11) 121.2844 -DE/DX = 0.0012 ! ! A10 A(3,4,5) 121.1126 -DE/DX = -0.0003 ! ! A11 A(3,4,8) 117.7469 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 121.1299 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.3922 -DE/DX = -0.0001 ! ! A14 A(4,5,9) 121.2951 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 118.3116 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 120.4053 -DE/DX = -0.0001 ! ! A17 A(1,6,10) 121.2918 -DE/DX = 0.0001 ! ! A18 A(5,6,10) 118.3019 -DE/DX = 0.0001 ! ! A19 A(3,11,12) 122.0848 -DE/DX = 0.0005 ! ! A20 A(3,11,13) 120.1503 -DE/DX = -0.0005 ! ! A21 A(3,11,17) 93.8304 -DE/DX = -0.0001 ! ! A22 A(12,11,13) 112.1127 -DE/DX = 0.0001 ! ! A23 A(12,11,17) 88.8866 -DE/DX = -0.0007 ! ! A24 A(13,11,17) 111.41 -DE/DX = 0.0008 ! ! A25 A(2,14,15) 122.4007 -DE/DX = 0.0005 ! ! A26 A(2,14,16) 120.3414 -DE/DX = -0.0006 ! ! A27 A(2,14,17) 93.0311 -DE/DX = 0.0001 ! ! A28 A(15,14,16) 112.2486 -DE/DX = 0.0001 ! ! A29 A(15,14,17) 87.7598 -DE/DX = -0.0007 ! ! A30 A(16,14,17) 111.9748 -DE/DX = 0.0007 ! ! A31 A(11,17,14) 75.2958 -DE/DX = 0.0037 ! ! A32 A(11,17,18) 113.2362 -DE/DX = -0.0004 ! ! A33 A(11,17,19) 108.5695 -DE/DX = -0.0013 ! ! A34 A(14,17,18) 113.433 -DE/DX = -0.0004 ! ! A35 A(14,17,19) 108.5527 -DE/DX = -0.0013 ! ! A36 A(18,17,19) 126.2774 -DE/DX = 0.0007 ! ! D1 D(6,1,2,3) 1.986 -DE/DX = 0.0002 ! ! D2 D(6,1,2,14) 171.9113 -DE/DX = -0.0005 ! ! D3 D(7,1,2,3) -179.2155 -DE/DX = 0.0002 ! ! D4 D(7,1,2,14) -9.2902 -DE/DX = -0.0005 ! ! D5 D(2,1,6,5) -1.9896 -DE/DX = -0.0002 ! ! D6 D(2,1,6,10) 178.3857 -DE/DX = -0.0001 ! ! D7 D(7,1,6,5) 179.253 -DE/DX = -0.0002 ! ! D8 D(7,1,6,10) -0.3716 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -0.0424 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.8768 -DE/DX = -0.0004 ! ! D11 D(14,2,3,4) -170.1419 -DE/DX = 0.0004 ! ! D12 D(14,2,3,11) -0.2227 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 143.182 -DE/DX = -0.0001 ! ! D14 D(1,2,14,16) -9.8265 -DE/DX = -0.0002 ! ! D15 D(1,2,14,17) -127.5489 -DE/DX = -0.0008 ! ! D16 D(3,2,14,15) -47.0065 -DE/DX = -0.0005 ! ! D17 D(3,2,14,16) 159.985 -DE/DX = -0.0006 ! ! D18 D(3,2,14,17) 42.2626 -DE/DX = -0.0013 ! ! D19 D(2,3,4,5) -1.9339 -DE/DX = -0.0002 ! ! D20 D(2,3,4,8) 179.2421 -DE/DX = -0.0002 ! ! D21 D(11,3,4,5) -171.658 -DE/DX = 0.0005 ! ! D22 D(11,3,4,8) 9.5181 -DE/DX = 0.0005 ! ! D23 D(2,3,11,12) 48.2942 -DE/DX = 0.0006 ! ! D24 D(2,3,11,13) -160.3093 -DE/DX = 0.0007 ! ! D25 D(2,3,11,17) -42.7939 -DE/DX = 0.0014 ! ! D26 D(4,3,11,12) -142.0762 -DE/DX = 0.0001 ! ! D27 D(4,3,11,13) 9.3203 -DE/DX = 0.0002 ! ! D28 D(4,3,11,17) 126.8357 -DE/DX = 0.0009 ! ! D29 D(3,4,5,6) 2.0061 -DE/DX = 0.0002 ! ! D30 D(3,4,5,9) -178.3774 -DE/DX = 0.0001 ! ! D31 D(8,4,5,6) -179.2098 -DE/DX = 0.0002 ! ! D32 D(8,4,5,9) 0.4067 -DE/DX = 0.0001 ! ! D33 D(4,5,6,1) -0.0262 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.6095 -DE/DX = -0.0001 ! ! D35 D(9,5,6,1) -179.6541 -DE/DX = 0.0001 ! ! D36 D(9,5,6,10) -0.0183 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 47.9823 -DE/DX = 0.001 ! ! D38 D(3,11,17,18) -61.5758 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 152.9845 -DE/DX = 0.0009 ! ! D40 D(12,11,17,14) -74.1017 -DE/DX = 0.0005 ! ! D41 D(12,11,17,18) 176.3402 -DE/DX = -0.0005 ! ! D42 D(12,11,17,19) 30.9006 -DE/DX = 0.0005 ! ! D43 D(13,11,17,14) 172.5208 -DE/DX = 0.0006 ! ! D44 D(13,11,17,18) 62.9627 -DE/DX = -0.0004 ! ! D45 D(13,11,17,19) -82.4769 -DE/DX = 0.0006 ! ! D46 D(2,14,17,11) -48.0051 -DE/DX = -0.001 ! ! D47 D(2,14,17,18) 61.3125 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.0283 -DE/DX = -0.0009 ! ! D49 D(15,14,17,11) 74.3339 -DE/DX = -0.0005 ! ! D50 D(15,14,17,18) -176.3485 -DE/DX = 0.0005 ! ! D51 D(15,14,17,19) -30.6894 -DE/DX = -0.0004 ! ! D52 D(16,14,17,11) -172.5363 -DE/DX = -0.0006 ! ! D53 D(16,14,17,18) -63.2187 -DE/DX = 0.0004 ! ! D54 D(16,14,17,19) 82.4404 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0670334753,1.8830330026,1.4255796126|C,-0. 3989832325,0.7002785086,0.7384273901|C,-0.3996788231,0.6999092133,-0.7 009680506|C,0.0642302561,1.8812109504,-1.3904829952|C,0.4578404818,2.9 899696917,-0.7017350327|C,0.4594768373,2.9906594151,0.7346932574|H,0.0 750188547,1.8662117067,2.5150105412|H,0.0704120727,1.8631272528,-2.479 9276867|H,0.7834516208,3.8915067323,-1.2191411895|H,0.7865970984,3.892 708468,1.2503503333|C,-0.6406269992,-0.4967408267,-1.3890236344|H,-1.4 723588629,-1.1487091657,-1.1386961361|H,-0.3396963169,-0.5989956121,-2 .4246290186|C,-0.6432460459,-0.4918228893,1.4293101807|H,-1.463303951, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:00:07 2016.