Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 22400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmi n_chel_xyleneSO2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.8386 -5.87677 -0.16901 C -5.39283 -5.87677 -0.16901 C -4.69414 -4.68633 -0.16901 C -5.42063 -3.48384 -0.16888 C -6.8106 -3.48384 -0.16876 C -7.53715 -4.6863 -0.16876 C -7.26561 -7.27049 -0.16924 C -4.96585 -7.27033 -0.16915 H -3.59535 -4.66979 -0.16916 H -4.87467 -2.5286 -0.16886 H -7.3566 -2.52863 -0.16853 H -8.63591 -4.6696 -0.16856 H -7.84831 -7.46983 0.70576 H -4.38326 -7.46966 0.70592 S -6.11598 -8.08197 -0.16933 O -6.11621 -9.04591 -1.53304 O -6.11636 -9.04637 1.19406 H -7.84825 -7.46955 -1.04434 H -4.38314 -7.46945 -1.0442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,18) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,18) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,18) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,19) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4392 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4378 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4525 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4538 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -120.0188 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 120.0212 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 120.2991 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 0.3392 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -0.3368 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -120.2968 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 120.0084 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -120.0137 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -120.3114 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -0.3335 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 0.3282 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 120.3061 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 -6.838604 -5.876767 -0.169011 2 6 0 -5.392825 -5.876767 -0.169011 3 6 0 -4.694137 -4.686327 -0.169011 4 6 0 -5.420632 -3.483839 -0.168881 5 6 0 -6.810595 -3.483840 -0.168764 6 6 0 -7.537145 -4.686305 -0.168759 7 6 0 -7.265608 -7.270486 -0.169241 8 6 0 -4.965848 -7.270326 -0.169154 9 1 0 -3.595350 -4.669794 -0.169158 10 1 0 -4.874665 -2.528597 -0.168861 11 1 0 -7.356600 -2.528631 -0.168526 12 1 0 -8.635907 -4.669603 -0.168557 13 1 0 -7.848306 -7.469827 0.705760 14 1 0 -4.383258 -7.469664 0.705919 15 16 0 -6.115983 -8.081966 -0.169333 16 8 0 -6.116212 -9.045913 -1.533043 17 8 0 -6.116360 -9.046368 1.194055 18 1 0 -7.848253 -7.469554 -1.044339 19 1 0 -4.383138 -7.469448 -1.044197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.525042 3.525246 4.784232 5.769007 5.768889 17 O 3.525048 3.525312 4.784415 5.769174 5.768965 18 H 2.079077 3.054881 4.296627 4.748231 4.210615 19 H 3.054815 2.078954 2.934013 4.210422 4.748052 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.783984 2.516587 2.517189 5.231190 6.773318 17 O 4.783936 2.516567 2.517209 5.231467 6.773529 18 H 2.934264 1.070000 3.018924 5.166409 5.832816 19 H 4.296514 3.018902 1.070000 3.037164 5.041807 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 6.773141 5.230944 3.239821 3.240469 1.670000 17 O 6.773162 5.230765 2.392395 2.393306 1.670000 18 H 5.041973 3.037617 1.750099 3.881958 2.035054 19 H 5.832662 5.166422 3.881976 1.750116 2.035514 16 17 18 19 16 O 0.000000 17 O 2.727099 0.000000 18 H 2.392427 3.239785 0.000000 19 H 2.393274 3.240449 3.465115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647368 -0.722852 -0.000127 2 6 0 0.647570 0.722927 -0.000127 3 6 0 1.838108 1.421449 -0.000127 4 6 0 3.040494 0.694786 -0.000257 5 6 0 3.040299 -0.695177 -0.000374 6 6 0 1.837733 -1.421559 -0.000379 7 6 0 -0.746411 -1.149661 0.000103 8 6 0 -0.745929 1.150099 0.000016 9 1 0 1.854794 2.520233 0.000020 10 1 0 3.995812 1.240619 -0.000277 11 1 0 3.995432 -1.241316 -0.000612 12 1 0 1.854281 -2.520324 -0.000581 13 1 0 -0.945833 -1.732331 -0.874899 14 1 0 -0.945186 1.732717 -0.875057 15 16 0 -1.557730 0.000077 0.000195 16 8 0 -2.521677 -0.000017 1.363905 17 8 0 -2.522133 -0.000165 -1.363194 18 1 0 -0.945560 -1.732278 0.875201 19 1 0 -0.944970 1.732836 0.875058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5925446 0.7094971 0.6461717 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 346.5936361668 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) = 0.175897261555 A.U. after 21 cycles NFock= 20 Conv=0.93D-08 -V/T= 1.0051 ********************************************************************** 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 -- -1.33829 -1.14292 -1.08430 -1.00175 -0.98980 Alpha occ. eigenvalues -- -0.88501 -0.88429 -0.82092 -0.81317 -0.74635 Alpha occ. eigenvalues -- -0.68804 -0.68123 -0.64495 -0.62225 -0.61145 Alpha occ. eigenvalues -- -0.58969 -0.57224 -0.56947 -0.52751 -0.50919 Alpha occ. eigenvalues -- -0.49907 -0.48902 -0.45690 -0.41065 -0.39648 Alpha occ. eigenvalues -- -0.36087 -0.36055 -0.34756 -0.34271 Alpha virt. eigenvalues -- -0.04555 -0.03952 0.04001 0.04282 0.05927 Alpha virt. eigenvalues -- 0.06514 0.09576 0.10854 0.11887 0.12142 Alpha virt. eigenvalues -- 0.12715 0.12897 0.13152 0.13668 0.14516 Alpha virt. eigenvalues -- 0.15301 0.15774 0.16347 0.16942 0.17711 Alpha virt. eigenvalues -- 0.17768 0.17883 0.18241 0.32757 0.33025 Alpha virt. eigenvalues -- 0.33763 0.34620 0.34657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944379 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146821 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124927 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146808 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 5.000720 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.000444 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835929 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827241 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.684263 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.684403 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.305215 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.098879 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.098880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.684262 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.684401 Mulliken charges: 1 1 C 0.055621 2 C 0.055620 3 C -0.146821 4 C -0.124884 5 C -0.124927 6 C -0.146808 7 C -1.000720 8 C -1.000444 9 H 0.172765 10 H 0.164071 11 H 0.164071 12 H 0.172759 13 H 0.315737 14 H 0.315597 15 S 2.694785 16 O -1.098879 17 O -1.098880 18 H 0.315738 19 H 0.315599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055621 2 C 0.055620 3 C 0.025944 4 C 0.039187 5 C 0.039144 6 C 0.025951 7 C -0.369245 8 C -0.369248 15 S 2.694785 16 O -1.098879 17 O -1.098880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7487 Y= 0.0002 Z= -0.0019 Tot= 11.7487 N-N= 3.465936361668D+02 E-N=-6.196172403771D+02 KE=-3.444495823904D+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 0.016942798 0.065519032 0.000017984 2 6 -0.016937815 0.065594119 -0.000003146 3 6 0.008820674 -0.004191675 -0.000002733 4 6 0.000610750 0.007701267 -0.000001461 5 6 -0.000612531 0.007697511 0.000016617 6 6 -0.008853199 -0.004155527 -0.000005334 7 6 -0.227834879 0.153028152 0.000020018 8 6 0.227345281 0.152434876 0.000034499 9 1 -0.004017962 -0.000318629 0.000004282 10 1 -0.001732633 -0.003509248 -0.000000825 11 1 0.001735317 -0.003501404 -0.000005898 12 1 0.004001425 -0.000324000 -0.000004607 13 1 -0.045857305 -0.003830884 0.034713972 14 1 0.045809444 -0.003842999 0.034682632 15 16 0.000514887 -0.556987346 -0.000093327 16 8 0.000047683 0.068156323 0.084239629 17 8 0.000058964 0.068184635 -0.084216596 18 1 -0.045854885 -0.003818785 -0.034718077 19 1 0.045813985 -0.003835417 -0.034677629 ------------------------------------------------------------------- Cartesian Forces: Max 0.556987346 RMS 0.094292108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328139083 RMS 0.051364820 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02180 0.02188 0.02226 0.02240 0.04606 Eigenvalues --- 0.05791 0.06637 0.07981 0.08068 0.08553 Eigenvalues --- 0.10008 0.10073 0.10079 0.11491 0.11777 Eigenvalues --- 0.14730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17486 0.22000 0.22588 0.23537 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.39757 0.39757 0.42018 Eigenvalues --- 0.43681 0.46219 0.47671 0.48700 1.06715 Eigenvalues --- 1.12443 RFO step: Lambda=-2.57488921D-01 EMin= 1.64656211D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03987846 RMS(Int)= 0.00032586 Iteration 2 RMS(Cart)= 0.00044419 RMS(Int)= 0.00017639 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05765 0.00000 0.01907 0.01848 2.75060 R2 2.60834 0.00384 0.00000 0.00150 0.00147 2.60981 R3 2.75459 0.08181 0.00000 0.06849 0.06833 2.82291 R4 2.60845 0.00379 0.00000 0.00147 0.00143 2.60988 R5 2.75428 0.08196 0.00000 0.06856 0.06839 2.82267 R6 2.65490 0.00193 0.00000 0.00333 0.00337 2.65826 R7 2.07664 -0.00402 0.00000 -0.00404 -0.00404 2.07260 R8 2.62665 -0.00434 0.00000 -0.00039 -0.00032 2.62633 R9 2.07919 -0.00391 0.00000 -0.00394 -0.00394 2.07525 R10 2.65491 0.00192 0.00000 0.00333 0.00336 2.65828 R11 2.07917 -0.00390 0.00000 -0.00393 -0.00393 2.07524 R12 2.07660 -0.00401 0.00000 -0.00403 -0.00403 2.07257 R13 2.02201 0.05407 0.00000 0.05138 0.05138 2.07339 R14 2.65917 0.32814 0.00000 0.14800 0.14842 2.80759 R15 2.02201 0.05407 0.00000 0.05138 0.05138 2.07339 R16 2.02201 0.05402 0.00000 0.05133 0.05133 2.07334 R17 2.66013 0.32735 0.00000 0.14796 0.14839 2.80852 R18 2.02201 0.05402 0.00000 0.05133 0.05133 2.07334 R19 3.15584 -0.10813 0.00000 -0.09878 -0.09878 3.05706 R20 3.15584 -0.10813 0.00000 -0.09878 -0.09878 3.05706 A1 2.10144 -0.01245 0.00000 -0.00391 -0.00376 2.09767 A2 1.86809 0.05984 0.00000 0.02532 0.02468 1.89278 A3 2.31365 -0.04740 0.00000 -0.02141 -0.02092 2.29273 A4 2.10154 -0.01250 0.00000 -0.00395 -0.00380 2.09774 A5 1.86811 0.05991 0.00000 0.02533 0.02469 1.89280 A6 2.31354 -0.04741 0.00000 -0.02139 -0.02089 2.29265 A7 2.06738 0.01078 0.00000 0.00398 0.00385 2.07123 A8 2.11658 -0.00566 0.00000 -0.00237 -0.00231 2.11427 A9 2.09922 -0.00512 0.00000 -0.00161 -0.00154 2.09768 A10 2.11427 0.00171 0.00000 -0.00003 -0.00005 2.11422 A11 2.07888 -0.00110 0.00000 -0.00034 -0.00033 2.07856 A12 2.09003 -0.00061 0.00000 0.00037 0.00038 2.09041 A13 2.11431 0.00170 0.00000 -0.00004 -0.00007 2.11425 A14 2.09008 -0.00061 0.00000 0.00037 0.00038 2.09045 A15 2.07880 -0.00109 0.00000 -0.00032 -0.00031 2.07849 A16 2.06743 0.01075 0.00000 0.00396 0.00383 2.07127 A17 2.11664 -0.00565 0.00000 -0.00237 -0.00231 2.11433 A18 2.09911 -0.00510 0.00000 -0.00159 -0.00152 2.09759 A19 1.91508 0.00213 0.00000 -0.00492 -0.00495 1.91013 A20 1.88815 -0.02258 0.00000 -0.00929 -0.00903 1.87912 A21 1.91508 0.00213 0.00000 -0.00492 -0.00495 1.91013 A22 1.91508 0.01634 0.00000 0.02013 0.02002 1.93510 A23 1.91517 -0.01429 0.00000 -0.02082 -0.02105 1.89412 A24 1.91508 0.01633 0.00000 0.02012 0.02002 1.93510 A25 1.91511 0.00212 0.00000 -0.00488 -0.00492 1.91019 A26 1.88802 -0.02249 0.00000 -0.00931 -0.00906 1.87896 A27 1.91511 0.00212 0.00000 -0.00488 -0.00492 1.91019 A28 1.91511 0.01629 0.00000 0.02010 0.01999 1.93510 A29 1.91519 -0.01427 0.00000 -0.02081 -0.02103 1.89416 A30 1.91511 0.01629 0.00000 0.02010 0.01999 1.93510 A31 1.91241 -0.07468 0.00000 -0.03206 -0.03129 1.88112 A32 1.91007 0.02017 0.00000 0.00651 0.00623 1.91631 A33 1.91005 0.02017 0.00000 0.00651 0.00624 1.91629 A34 1.91031 0.02010 0.00000 0.00642 0.00615 1.91646 A35 1.91033 0.02010 0.00000 0.00642 0.00615 1.91648 A36 1.91063 -0.00584 0.00000 0.00623 0.00625 1.91689 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 2.08888 0.00748 0.00000 0.01595 0.01593 2.10481 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.08881 -0.00748 0.00000 -0.01595 -0.01593 -2.10475 D12 -1.05266 0.00748 0.00000 0.01594 0.01593 -1.03673 D13 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D14 1.05283 -0.00748 0.00000 -0.01595 -0.01593 1.03690 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D17 3.14156 0.00001 0.00000 0.00001 0.00001 3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.08874 -0.00748 0.00000 -0.01592 -0.01590 -2.10465 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.08888 0.00748 0.00000 0.01592 0.01591 2.10479 D22 1.05297 -0.00748 0.00000 -0.01592 -0.01591 1.03706 D23 -3.14140 -0.00001 0.00000 -0.00001 -0.00001 -3.14141 D24 -1.05259 0.00747 0.00000 0.01592 0.01590 -1.03669 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -2.09472 0.00875 0.00000 0.00778 0.00773 -2.08700 D39 2.09477 -0.00875 0.00000 -0.00778 -0.00773 2.08704 D40 -2.08883 0.00145 0.00000 -0.00019 -0.00015 -2.08898 D41 2.09962 0.01020 0.00000 0.00759 0.00758 2.10720 D42 0.00592 -0.00730 0.00000 -0.00798 -0.00788 -0.00196 D43 2.08886 -0.00145 0.00000 0.00019 0.00015 2.08901 D44 -0.00588 0.00729 0.00000 0.00798 0.00788 0.00200 D45 -2.09957 -0.01020 0.00000 -0.00759 -0.00758 -2.10716 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.09454 -0.00872 0.00000 -0.00774 -0.00768 2.08686 D48 -2.09463 0.00872 0.00000 0.00774 0.00768 -2.08695 D49 2.08876 -0.00144 0.00000 0.00020 0.00015 2.08891 D50 -2.09983 -0.01016 0.00000 -0.00754 -0.00753 -2.10736 D51 -0.00582 0.00728 0.00000 0.00794 0.00783 0.00201 D52 -2.08887 0.00144 0.00000 -0.00020 -0.00015 -2.08902 D53 0.00573 -0.00728 0.00000 -0.00794 -0.00784 -0.00211 D54 2.09974 0.01015 0.00000 0.00754 0.00752 2.10726 Item Value Threshold Converged? Maximum Force 0.328139 0.000450 NO RMS Force 0.051365 0.000300 NO Maximum Displacement 0.156909 0.001800 NO RMS Displacement 0.039812 0.001200 NO Predicted change in Energy=-1.197964D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.843490 -5.864932 -0.169010 2 6 0 -5.387932 -5.864946 -0.169010 3 6 0 -4.693382 -4.671212 -0.169009 4 6 0 -5.420725 -3.467154 -0.168877 5 6 0 -6.810520 -3.467142 -0.168760 6 6 0 -7.537923 -4.671171 -0.168760 7 6 0 -7.316215 -7.281984 -0.169242 8 6 0 -4.915239 -7.281873 -0.169156 9 1 0 -3.596760 -4.653087 -0.169151 10 1 0 -4.875421 -2.513932 -0.168856 11 1 0 -7.355844 -2.513938 -0.168527 12 1 0 -8.634530 -4.652892 -0.168564 13 1 0 -7.931338 -7.461925 0.721304 14 1 0 -4.300257 -7.461855 0.721447 15 16 0 -6.115990 -8.157659 -0.169345 16 8 0 -6.116153 -9.087298 -1.493282 17 8 0 -6.116286 -9.087739 1.154283 18 1 0 -7.931286 -7.461649 -1.059879 19 1 0 -4.300136 -7.461634 -1.059720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455557 0.000000 3 C 2.459254 1.381087 0.000000 4 C 2.788118 2.398016 1.406692 0.000000 5 C 2.398017 2.788050 2.435582 1.389795 0.000000 6 C 1.381052 2.459179 2.844541 2.435608 1.406699 7 C 1.493822 2.392962 3.700727 4.259790 3.848214 8 C 2.392879 1.493693 2.620071 3.848064 4.259609 9 H 3.465520 2.162615 1.096772 2.175612 3.425598 10 H 3.886193 3.389980 2.164946 1.098175 2.157132 11 H 3.389936 3.886120 3.426737 2.157152 1.098168 12 H 2.162606 3.465468 3.941190 3.425568 2.175549 13 H 2.127547 3.132397 4.366359 4.801436 4.243435 14 H 3.132269 2.127456 2.955529 4.243320 4.801211 15 S 2.405380 2.405535 3.765518 4.741754 4.741659 16 O 3.558983 3.559150 4.824914 5.815814 5.815726 17 O 3.558990 3.559213 4.825088 5.815972 5.815799 18 H 2.127546 3.132372 4.366258 4.801332 4.243383 19 H 3.132326 2.127457 2.955413 4.243252 4.801229 6 7 8 9 10 6 C 0.000000 7 C 2.620209 0.000000 8 C 3.700572 2.400977 0.000000 9 H 3.941205 4.554717 2.940902 0.000000 10 H 3.426747 5.356472 4.768107 2.492179 0.000000 11 H 2.164903 4.768210 5.356281 4.325121 2.480423 12 H 1.096759 2.941101 4.554631 5.037770 4.325049 13 H 2.955553 1.097190 3.149951 5.241283 5.883336 14 H 4.366104 3.149870 1.097164 3.029398 5.060177 15 S 3.765301 1.485715 1.486205 4.316080 5.778466 16 O 4.824725 2.540156 2.540682 5.269051 6.819286 17 O 4.824683 2.540138 2.540700 5.269310 6.819486 18 H 2.955604 1.097190 3.149960 5.241139 5.883208 19 H 4.366206 3.149914 1.097164 3.029156 5.060073 11 12 13 14 15 11 H 0.000000 12 H 2.492020 0.000000 13 H 5.060194 3.029357 0.000000 14 H 5.883072 5.241022 3.631081 0.000000 15 S 5.778306 4.315835 2.138408 2.138817 0.000000 16 O 6.819155 5.268876 3.292586 3.293109 1.617726 17 O 6.819178 5.268713 2.474906 2.475642 1.617726 18 H 5.060186 3.029539 1.781183 4.044440 2.138406 19 H 5.883134 5.241198 4.044462 1.781167 2.138819 16 17 18 19 16 O 0.000000 17 O 2.647564 0.000000 18 H 2.474930 3.292553 0.000000 19 H 2.475617 3.293088 3.631150 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675049 -0.727738 -0.000131 2 6 0 0.675214 0.727819 -0.000130 3 6 0 1.869035 1.422222 -0.000132 4 6 0 3.073002 0.694731 -0.000264 5 6 0 3.072844 -0.695064 -0.000381 6 6 0 1.868724 -1.422319 -0.000381 7 6 0 -0.742061 -1.200289 0.000101 8 6 0 -0.741654 1.200688 0.000015 9 1 0 1.887295 2.518843 0.000010 10 1 0 4.026292 1.239917 -0.000285 11 1 0 4.025979 -1.240505 -0.000614 12 1 0 1.886868 -2.518927 -0.000577 13 1 0 -0.922078 -1.815389 -0.890444 14 1 0 -0.921560 1.815691 -0.890588 15 16 0 -1.617588 0.000044 0.000204 16 8 0 -2.547227 -0.000004 1.324141 17 8 0 -2.547668 -0.000137 -1.323423 18 1 0 -0.921802 -1.815337 0.890738 19 1 0 -0.921339 1.815813 0.890579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5801575 0.6941946 0.6275144 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0522295633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 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) = 0.493404517882E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0014 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 0.021379160 0.025309815 0.000011573 2 6 -0.021372658 0.025350571 -0.000007809 3 6 0.006027367 -0.006683134 -0.000002332 4 6 -0.000307500 0.005899961 -0.000001374 5 6 0.000305608 0.005895358 0.000015379 6 6 -0.006049282 -0.006661148 -0.000005785 7 6 -0.146955070 0.120323660 0.000017533 8 6 0.146582926 0.119897257 0.000024775 9 1 -0.003267280 -0.000227728 0.000003967 10 1 -0.001337012 -0.002921119 -0.000000763 11 1 0.001339891 -0.002915312 -0.000005433 12 1 0.003257143 -0.000233290 -0.000004310 13 1 -0.026864899 -0.000227442 0.015535669 14 1 0.026837658 -0.000239399 0.015522105 15 16 0.000370689 -0.400637267 -0.000066986 16 8 0.000034464 0.059251606 0.070925026 17 8 0.000043427 0.059275416 -0.070905048 18 1 -0.026863985 -0.000221416 -0.015537602 19 1 0.026839355 -0.000236390 -0.015518586 ------------------------------------------------------------------- Cartesian Forces: Max 0.400637267 RMS 0.066996679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214309274 RMS 0.033786758 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.20D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1348D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06397385 RMS(Int)= 0.01246523 Iteration 2 RMS(Cart)= 0.01803922 RMS(Int)= 0.00098972 Iteration 3 RMS(Cart)= 0.00013312 RMS(Int)= 0.00098529 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00098529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75060 0.02266 0.03696 0.00000 0.03377 2.78437 R2 2.60981 -0.00057 0.00293 0.00000 0.00274 2.61255 R3 2.82291 0.03242 0.13666 0.00000 0.13565 2.95856 R4 2.60988 -0.00060 0.00286 0.00000 0.00266 2.61254 R5 2.82267 0.03253 0.13678 0.00000 0.13577 2.95845 R6 2.65826 0.00110 0.00673 0.00000 0.00694 2.66520 R7 2.07260 -0.00327 -0.00808 0.00000 -0.00808 2.06452 R8 2.62633 -0.00445 -0.00063 0.00000 -0.00024 2.62609 R9 2.07525 -0.00320 -0.00787 0.00000 -0.00787 2.06738 R10 2.65828 0.00110 0.00673 0.00000 0.00693 2.66521 R11 2.07524 -0.00320 -0.00786 0.00000 -0.00786 2.06738 R12 2.07257 -0.00326 -0.00805 0.00000 -0.00805 2.06452 R13 2.07339 0.02771 0.10276 0.00000 0.10276 2.17615 R14 2.80759 0.21431 0.29684 0.00000 0.29905 3.10664 R15 2.07339 0.02771 0.10276 0.00000 0.10276 2.17615 R16 2.07334 0.02768 0.10267 0.00000 0.10267 2.17601 R17 2.80852 0.21374 0.29677 0.00000 0.29898 3.10750 R18 2.07334 0.02768 0.10267 0.00000 0.10267 2.17601 R19 3.05706 -0.09209 -0.19757 0.00000 -0.19757 2.85949 R20 3.05706 -0.09209 -0.19757 0.00000 -0.19757 2.85949 A1 2.09767 -0.00617 -0.00753 0.00000 -0.00672 2.09096 A2 1.89278 0.04040 0.04936 0.00000 0.04579 1.93856 A3 2.29273 -0.03423 -0.04183 0.00000 -0.03907 2.25367 A4 2.09774 -0.00621 -0.00760 0.00000 -0.00679 2.09095 A5 1.89280 0.04045 0.04939 0.00000 0.04581 1.93861 A6 2.29265 -0.03424 -0.04178 0.00000 -0.03902 2.25363 A7 2.07123 0.00676 0.00771 0.00000 0.00700 2.07823 A8 2.11427 -0.00356 -0.00462 0.00000 -0.00427 2.11001 A9 2.09768 -0.00320 -0.00308 0.00000 -0.00273 2.09495 A10 2.11422 -0.00055 -0.00010 0.00000 -0.00021 2.11401 A11 2.07856 -0.00002 -0.00066 0.00000 -0.00060 2.07795 A12 2.09041 0.00058 0.00076 0.00000 0.00081 2.09122 A13 2.11425 -0.00056 -0.00013 0.00000 -0.00024 2.11401 A14 2.09045 0.00058 0.00075 0.00000 0.00081 2.09126 A15 2.07849 -0.00001 -0.00062 0.00000 -0.00057 2.07792 A16 2.07127 0.00674 0.00766 0.00000 0.00695 2.07822 A17 2.11433 -0.00355 -0.00461 0.00000 -0.00426 2.11007 A18 2.09759 -0.00318 -0.00305 0.00000 -0.00269 2.09489 A19 1.91013 0.00140 -0.00990 0.00000 -0.01006 1.90008 A20 1.87912 -0.01444 -0.01806 0.00000 -0.01673 1.86239 A21 1.91013 0.00140 -0.00990 0.00000 -0.01006 1.90007 A22 1.93510 0.01100 0.04004 0.00000 0.03944 1.97454 A23 1.89412 -0.01034 -0.04209 0.00000 -0.04338 1.85074 A24 1.93510 0.01099 0.04003 0.00000 0.03944 1.97454 A25 1.91019 0.00139 -0.00984 0.00000 -0.01000 1.90019 A26 1.87896 -0.01436 -0.01811 0.00000 -0.01677 1.86219 A27 1.91019 0.00139 -0.00983 0.00000 -0.00999 1.90020 A28 1.93510 0.01096 0.03998 0.00000 0.03939 1.97449 A29 1.89416 -0.01032 -0.04206 0.00000 -0.04334 1.85082 A30 1.93510 0.01096 0.03998 0.00000 0.03939 1.97449 A31 1.88112 -0.05205 -0.06258 0.00000 -0.05809 1.82303 A32 1.91631 0.01340 0.01247 0.00000 0.01088 1.92719 A33 1.91629 0.01340 0.01247 0.00000 0.01089 1.92718 A34 1.91646 0.01335 0.01230 0.00000 0.01073 1.92719 A35 1.91648 0.01335 0.01229 0.00000 0.01072 1.92720 A36 1.91689 -0.00208 0.01251 0.00000 0.01272 1.92961 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D6 -3.14139 0.00000 -0.00002 0.00000 -0.00001 -3.14140 D7 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 2.10481 0.00545 0.03186 0.00000 0.03175 2.13656 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.10475 -0.00546 -0.03186 0.00000 -0.03175 -2.13649 D12 -1.03673 0.00545 0.03186 0.00000 0.03174 -1.00499 D13 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D14 1.03690 -0.00546 -0.03187 0.00000 -0.03175 1.00514 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14157 0.00001 0.00001 0.00000 0.00001 3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.10465 -0.00545 -0.03181 0.00000 -0.03170 -2.13634 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.10479 0.00545 0.03181 0.00000 0.03170 2.13649 D22 1.03706 -0.00546 -0.03182 0.00000 -0.03170 1.00536 D23 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D24 -1.03669 0.00545 0.03180 0.00000 0.03169 -1.00500 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D29 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D30 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D31 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00011 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14150 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D36 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.08700 0.00721 0.01546 0.00000 0.01511 -2.07189 D39 2.08704 -0.00721 -0.01546 0.00000 -0.01511 2.07193 D40 -2.08898 0.00083 -0.00030 0.00000 -0.00005 -2.08903 D41 2.10720 0.00804 0.01516 0.00000 0.01505 2.12225 D42 -0.00196 -0.00639 -0.01575 0.00000 -0.01516 -0.01712 D43 2.08901 -0.00083 0.00029 0.00000 0.00005 2.08905 D44 0.00200 0.00639 0.01575 0.00000 0.01515 0.01715 D45 -2.10716 -0.00804 -0.01516 0.00000 -0.01506 -2.12222 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.08686 -0.00719 -0.01536 0.00000 -0.01500 2.07186 D48 -2.08695 0.00719 0.01536 0.00000 0.01501 -2.07195 D49 2.08891 -0.00082 0.00031 0.00000 0.00006 2.08898 D50 -2.10736 -0.00801 -0.01505 0.00000 -0.01494 -2.12230 D51 0.00201 0.00637 0.01567 0.00000 0.01507 0.01708 D52 -2.08902 0.00082 -0.00031 0.00000 -0.00006 -2.08908 D53 -0.00211 -0.00637 -0.01567 0.00000 -0.01507 -0.01718 D54 2.10726 0.00800 0.01505 0.00000 0.01494 2.12220 Item Value Threshold Converged? Maximum Force 0.214309 0.000450 NO RMS Force 0.033787 0.000300 NO Maximum Displacement 0.307970 0.001800 NO RMS Displacement 0.078702 0.001200 NO Predicted change in Energy=-9.489111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.852417 -5.842478 -0.169007 2 6 0 -5.378991 -5.842519 -0.169010 3 6 0 -4.691841 -4.642884 -0.169004 4 6 0 -5.420809 -3.435519 -0.168868 5 6 0 -6.810477 -3.435479 -0.168751 6 6 0 -7.539513 -4.642808 -0.168761 7 6 0 -7.415341 -7.303379 -0.169243 8 6 0 -4.816099 -7.303366 -0.169159 9 1 0 -3.599545 -4.622094 -0.169137 10 1 0 -4.876785 -2.486363 -0.168846 11 1 0 -7.354483 -2.486315 -0.168529 12 1 0 -8.631812 -4.621896 -0.168578 13 1 0 -8.094308 -7.440966 0.750642 14 1 0 -4.137336 -7.441092 0.750758 15 16 0 -6.116003 -8.310524 -0.169368 16 8 0 -6.116046 -9.172191 -1.413249 17 8 0 -6.116152 -9.172603 1.074227 18 1 0 -8.094257 -7.440685 -1.089208 19 1 0 -4.137213 -7.440860 -1.089022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473426 0.000000 3 C 2.471257 1.382498 0.000000 4 C 2.800527 2.407364 1.410363 0.000000 5 C 2.407363 2.800534 2.438533 1.389669 0.000000 6 C 1.382501 2.471267 2.847672 2.438536 1.410367 7 C 1.565604 2.506159 3.807320 4.351839 3.914909 8 C 2.506150 1.565542 2.663382 3.914833 4.351792 9 H 3.474265 2.157746 1.092495 2.173698 3.423177 10 H 3.894435 3.393523 2.164437 1.094010 2.154063 11 H 3.393508 3.894442 3.426435 2.154086 1.094009 12 H 2.157792 3.474300 3.940026 3.423161 2.173670 13 H 2.223334 3.282337 4.500199 4.902725 4.305512 14 H 3.282256 2.223312 2.997233 4.305535 4.902664 15 S 2.575570 2.575701 3.934440 4.924325 4.924262 16 O 3.630065 3.630165 4.908271 5.911112 5.911080 17 O 3.630077 3.630221 4.908426 5.911255 5.911148 18 H 2.223332 3.282311 4.500100 4.902623 4.305462 19 H 3.282314 2.223315 2.997118 4.305469 4.902685 6 7 8 9 10 6 C 0.000000 7 C 2.663467 0.000000 8 C 3.807303 2.599243 0.000000 9 H 3.940023 4.663646 2.944355 0.000000 10 H 3.426423 5.444990 4.817386 2.488512 0.000000 11 H 2.164416 4.817449 5.444941 4.319852 2.477698 12 H 1.092499 2.944512 4.663684 5.032267 4.319806 13 H 2.997130 1.151571 3.407583 5.384694 5.978796 14 H 4.500080 3.407446 1.151493 3.013665 5.093309 15 S 3.934275 1.643965 1.644420 4.465096 5.954537 16 O 4.908189 2.593873 2.594249 5.346399 6.912641 17 O 4.908159 2.593861 2.594262 5.346626 6.912819 18 H 2.997179 1.151570 3.407590 5.384554 5.978670 19 H 4.500180 3.407494 1.151493 3.013423 5.093205 11 12 13 14 15 11 H 0.000000 12 H 2.488428 0.000000 13 H 5.093210 3.013476 0.000000 14 H 5.978708 5.384548 3.956972 0.000000 15 S 5.954431 4.464893 2.348667 2.348971 0.000000 16 O 6.912597 5.346351 3.404862 3.405132 1.513179 17 O 6.912623 5.346218 2.648844 2.649241 1.513179 18 H 5.093201 3.013652 1.839850 4.363794 2.348662 19 H 5.978767 5.384719 4.363824 1.839780 2.348976 16 17 18 19 16 O 0.000000 17 O 2.487477 0.000000 18 H 2.648855 3.404834 0.000000 19 H 2.649228 3.405111 3.957044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730154 -0.736663 -0.000139 2 6 0 0.730249 0.736763 -0.000136 3 6 0 1.929948 1.423801 -0.000142 4 6 0 3.137246 0.694722 -0.000277 5 6 0 3.137156 -0.694946 -0.000395 6 6 0 1.929760 -1.423871 -0.000384 7 6 0 -0.730800 -1.299452 0.000098 8 6 0 -0.730546 1.299791 0.000014 9 1 0 1.950839 2.516096 -0.000008 10 1 0 4.086452 1.238658 -0.000299 11 1 0 4.086270 -1.239041 -0.000617 12 1 0 1.950571 -2.516171 -0.000568 13 1 0 -0.868450 -1.978406 -0.919788 14 1 0 -0.868209 1.978566 -0.919904 15 16 0 -1.737824 -0.000020 0.000223 16 8 0 -2.599491 0.000016 1.244104 17 8 0 -2.599903 -0.000089 -1.243373 18 1 0 -0.868168 -1.978355 0.920063 19 1 0 -0.867977 1.978689 0.919876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5480998 0.6642757 0.5922359 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 339.4211759522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000010 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) = -0.661169842833E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9981 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 0.025234685 -0.030691824 0.000002607 2 6 -0.025234312 -0.030694784 -0.000014108 3 6 0.000702785 -0.011143705 -0.000001574 4 6 -0.002357607 0.002375672 -0.000001220 5 6 0.002355385 0.002369319 0.000012939 6 6 -0.000704353 -0.011149694 -0.000006556 7 6 -0.050398783 0.078248441 0.000013348 8 6 0.050167581 0.078047595 0.000013271 9 1 -0.001706729 -0.000044445 0.000003360 10 1 -0.000523713 -0.001696444 -0.000000630 11 1 0.000527078 -0.001694694 -0.000004513 12 1 0.001709492 -0.000050534 -0.000003736 13 1 0.006236545 0.002678116 -0.015142818 14 1 -0.006231878 0.002675856 -0.015132636 15 16 0.000196734 -0.149293112 -0.000024876 16 8 0.000011327 0.032354450 0.027587732 17 8 0.000014970 0.032363806 -0.027576862 18 1 0.006235347 0.002674593 0.015143573 19 1 -0.006234554 0.002671388 0.015132700 ------------------------------------------------------------------- Cartesian Forces: Max 0.149293112 RMS 0.028933613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056501386 RMS 0.012480730 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01633 0.01673 0.02064 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04527 Eigenvalues --- 0.05775 0.06784 0.08168 0.08218 0.08698 Eigenvalues --- 0.09864 0.09924 0.09984 0.11704 0.11903 Eigenvalues --- 0.13710 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16581 0.22000 0.22573 0.23361 0.24058 Eigenvalues --- 0.24643 0.32349 0.33654 0.33671 0.33804 Eigenvalues --- 0.33823 0.35172 0.37116 0.37230 0.37230 Eigenvalues --- 0.37230 0.37293 0.39757 0.42035 0.43299 Eigenvalues --- 0.44266 0.46239 0.47664 0.48842 0.62642 Eigenvalues --- 1.12472 RFO step: Lambda=-3.80551261D-02 EMin= 1.63301829D-02 Quartic linear search produced a step of 0.30907. Iteration 1 RMS(Cart)= 0.04713540 RMS(Int)= 0.00123759 Iteration 2 RMS(Cart)= 0.00195884 RMS(Int)= 0.00036456 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00036456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 -0.02393 0.01044 -0.09726 -0.08767 2.69671 R2 2.61255 -0.00813 0.00085 -0.02075 -0.01993 2.59262 R3 2.95856 -0.03873 0.04193 -0.12607 -0.08445 2.87411 R4 2.61254 -0.00811 0.00082 -0.02072 -0.01992 2.59262 R5 2.95845 -0.03870 0.04196 -0.12600 -0.08434 2.87410 R6 2.66520 -0.00099 0.00214 -0.00042 0.00176 2.66696 R7 2.06452 -0.00171 -0.00250 -0.00477 -0.00727 2.05725 R8 2.62609 -0.00591 -0.00007 -0.00927 -0.00928 2.61681 R9 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06006 R10 2.66521 -0.00099 0.00214 -0.00042 0.00175 2.66696 R11 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06006 R12 2.06452 -0.00171 -0.00249 -0.00478 -0.00727 2.05725 R13 2.17615 -0.01609 0.03176 -0.05300 -0.02124 2.15491 R14 3.10664 0.05650 0.09243 0.05101 0.14404 3.25068 R15 2.17615 -0.01609 0.03176 -0.05300 -0.02124 2.15491 R16 2.17601 -0.01608 0.03173 -0.05297 -0.02124 2.15477 R17 3.10750 0.05622 0.09241 0.05087 0.14388 3.25138 R18 2.17601 -0.01608 0.03173 -0.05297 -0.02124 2.15477 R19 2.85949 -0.04110 -0.06106 -0.09352 -0.15458 2.70492 R20 2.85949 -0.04110 -0.06106 -0.09352 -0.15458 2.70492 A1 2.09096 0.00184 -0.00208 0.01216 0.01030 2.10126 A2 1.93856 0.01734 0.01415 0.03041 0.04376 1.98232 A3 2.25367 -0.01918 -0.01207 -0.04257 -0.05406 2.19961 A4 2.09095 0.00183 -0.00210 0.01215 0.01027 2.10121 A5 1.93861 0.01736 0.01416 0.03038 0.04374 1.98235 A6 2.25363 -0.01918 -0.01206 -0.04253 -0.05400 2.19963 A7 2.07823 0.00184 0.00216 -0.00053 0.00148 2.07971 A8 2.11001 -0.00093 -0.00132 0.00027 -0.00097 2.10903 A9 2.09495 -0.00091 -0.00084 0.00026 -0.00051 2.09444 A10 2.11401 -0.00367 -0.00006 -0.01163 -0.01175 2.10225 A11 2.07795 0.00143 -0.00019 0.00346 0.00330 2.08125 A12 2.09122 0.00224 0.00025 0.00817 0.00845 2.09968 A13 2.11401 -0.00367 -0.00007 -0.01162 -0.01176 2.10225 A14 2.09126 0.00223 0.00025 0.00815 0.00843 2.09969 A15 2.07792 0.00144 -0.00018 0.00348 0.00333 2.08125 A16 2.07822 0.00183 0.00215 -0.00053 0.00147 2.07969 A17 2.11007 -0.00094 -0.00132 0.00023 -0.00101 2.10907 A18 2.09489 -0.00090 -0.00083 0.00029 -0.00046 2.09443 A19 1.90008 0.00133 -0.00311 -0.00137 -0.00461 1.89546 A20 1.86239 -0.00553 -0.00517 -0.00397 -0.00855 1.85384 A21 1.90007 0.00133 -0.00311 -0.00138 -0.00462 1.89546 A22 1.97454 0.00325 0.01219 0.01390 0.02585 2.00039 A23 1.85074 -0.00353 -0.01341 -0.02160 -0.03550 1.81524 A24 1.97454 0.00325 0.01219 0.01390 0.02585 2.00038 A25 1.90019 0.00131 -0.00309 -0.00137 -0.00459 1.89561 A26 1.86219 -0.00548 -0.00518 -0.00396 -0.00855 1.85364 A27 1.90020 0.00131 -0.00309 -0.00136 -0.00459 1.89561 A28 1.97449 0.00323 0.01217 0.01386 0.02580 2.00028 A29 1.85082 -0.00351 -0.01340 -0.02157 -0.03545 1.81536 A30 1.97449 0.00324 0.01217 0.01387 0.02580 2.00029 A31 1.82303 -0.02369 -0.01795 -0.05286 -0.07039 1.75263 A32 1.92719 0.00451 0.00336 -0.00354 -0.00159 1.92561 A33 1.92718 0.00452 0.00337 -0.00354 -0.00158 1.92560 A34 1.92719 0.00450 0.00332 -0.00360 -0.00168 1.92550 A35 1.92720 0.00450 0.00331 -0.00360 -0.00169 1.92551 A36 1.92961 0.00440 0.00393 0.06056 0.06453 1.99414 D1 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D2 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D3 3.14144 0.00000 0.00000 0.00003 0.00003 3.14146 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00019 0.00000 0.00000 -0.00006 -0.00007 0.00012 D6 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14147 D7 -3.14145 0.00000 0.00000 -0.00003 -0.00004 -3.14149 D8 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00010 D9 2.13656 0.00138 0.00981 0.01355 0.02330 2.15986 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.13649 -0.00138 -0.00981 -0.01355 -0.02330 -2.15980 D12 -1.00499 0.00137 0.00981 0.01353 0.02328 -0.98171 D13 -3.14152 0.00000 0.00000 -0.00002 -0.00003 -3.14155 D14 1.00514 -0.00138 -0.00981 -0.01357 -0.02333 0.98182 D15 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 D16 -3.14145 0.00000 0.00000 -0.00004 -0.00005 -3.14150 D17 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.13634 -0.00138 -0.00980 -0.01352 -0.02326 -2.15960 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.13649 0.00138 0.00980 0.01353 0.02327 2.15976 D22 1.00536 -0.00138 -0.00980 -0.01356 -0.02330 0.98206 D23 -3.14142 0.00000 0.00000 -0.00003 -0.00004 -3.14145 D24 -1.00500 0.00138 0.00979 0.01349 0.02323 -0.98177 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D27 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D28 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 3.14147 0.00000 0.00000 0.00005 0.00006 3.14153 D31 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D32 -0.00011 0.00000 0.00000 0.00004 0.00005 -0.00007 D33 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D34 3.14150 0.00000 0.00000 0.00004 0.00005 3.14155 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D36 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.07189 0.00585 0.00467 0.03590 0.04026 -2.03163 D39 2.07193 -0.00585 -0.00467 -0.03590 -0.04026 2.03167 D40 -2.08903 0.00011 -0.00002 -0.00385 -0.00380 -2.09283 D41 2.12225 0.00596 0.00465 0.03205 0.03645 2.15870 D42 -0.01712 -0.00574 -0.00468 -0.03976 -0.04406 -0.06118 D43 2.08905 -0.00011 0.00001 0.00385 0.00380 2.09285 D44 0.01715 0.00574 0.00468 0.03975 0.04405 0.06120 D45 -2.12222 -0.00596 -0.00465 -0.03205 -0.03646 -2.15868 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.07186 -0.00584 -0.00464 -0.03586 -0.04018 2.03168 D48 -2.07195 0.00584 0.00464 0.03586 0.04018 -2.03177 D49 2.08898 -0.00010 0.00002 0.00385 0.00380 2.09278 D50 -2.12230 -0.00595 -0.00462 -0.03201 -0.03638 -2.15868 D51 0.01708 0.00574 0.00466 0.03971 0.04398 0.06106 D52 -2.08908 0.00010 -0.00002 -0.00386 -0.00381 -2.09289 D53 -0.01718 -0.00574 -0.00466 -0.03972 -0.04399 -0.06116 D54 2.12220 0.00595 0.00462 0.03200 0.03637 2.15857 Item Value Threshold Converged? Maximum Force 0.056501 0.000450 NO RMS Force 0.012481 0.000300 NO Maximum Displacement 0.157079 0.001800 NO RMS Displacement 0.047105 0.001200 NO Predicted change in Energy=-2.439778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.829219 -5.870605 -0.169010 2 6 0 -5.402184 -5.870655 -0.169031 3 6 0 -4.708081 -4.687235 -0.169005 4 6 0 -5.423280 -3.470585 -0.168850 5 6 0 -6.808036 -3.470550 -0.168736 6 6 0 -7.523293 -4.687169 -0.168789 7 6 0 -7.437640 -7.264521 -0.169223 8 6 0 -4.793821 -7.264592 -0.169173 9 1 0 -3.619467 -4.678760 -0.169109 10 1 0 -4.873211 -2.529407 -0.168819 11 1 0 -7.358069 -2.529350 -0.168554 12 1 0 -8.611911 -4.678631 -0.168654 13 1 0 -8.133455 -7.357844 0.729378 14 1 0 -4.098208 -7.358128 0.729466 15 16 0 -6.116002 -8.365569 -0.169375 16 8 0 -6.115979 -9.142278 -1.371694 17 8 0 -6.116038 -9.142665 1.032694 18 1 0 -8.133427 -7.357574 -1.067874 19 1 0 -4.098105 -7.357906 -1.067755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427035 0.000000 3 C 2.428907 1.371955 0.000000 4 C 2.781503 2.400162 1.411293 0.000000 5 C 2.400148 2.781533 2.426960 1.384756 0.000000 6 C 1.371954 2.428939 2.815212 2.426959 1.411296 7 C 1.520914 2.466971 3.754050 4.295531 3.845857 8 C 2.466991 1.520909 2.578782 3.845868 4.295558 9 H 3.423888 2.144457 1.088647 2.171043 3.409802 10 H 3.871636 3.382861 2.164137 1.090134 2.151580 11 H 3.382849 3.871667 3.417442 2.151588 1.090135 12 H 2.144478 3.423925 3.903839 3.409800 2.171042 13 H 2.172559 3.237084 4.435361 4.823136 4.204093 14 H 3.237037 2.172608 2.883203 4.204257 4.823194 15 S 2.594904 2.595021 3.938575 4.943756 4.943696 16 O 3.557950 3.558008 4.824525 5.839072 5.839055 17 O 3.557963 3.558059 4.824653 5.839187 5.839109 18 H 2.172554 3.237056 4.435275 4.823051 4.204054 19 H 3.237097 2.172612 2.883107 4.204210 4.823225 6 7 8 9 10 6 C 0.000000 7 C 2.578775 0.000000 8 C 3.754081 2.643819 0.000000 9 H 3.903836 4.611357 2.840006 0.000000 10 H 3.417436 5.384942 4.735850 2.488291 0.000000 11 H 2.164135 4.735839 5.384968 4.312437 2.484858 12 H 1.088651 2.840023 4.611398 4.992444 4.312429 13 H 2.882968 1.140330 3.459660 5.325492 5.894892 14 H 4.435323 3.459511 1.140254 2.866294 4.972332 15 S 3.938413 1.720185 1.720556 4.452555 5.967019 16 O 4.824470 2.592046 2.592270 5.253740 6.835308 17 O 4.824456 2.592038 2.592277 5.253918 6.835454 18 H 2.882998 1.140330 3.459664 5.325379 5.894786 19 H 4.435414 3.459563 1.140254 2.866092 4.972251 11 12 13 14 15 11 H 0.000000 12 H 2.488278 0.000000 13 H 4.972108 2.865931 0.000000 14 H 5.894933 5.325395 4.035248 0.000000 15 S 5.966924 4.452311 2.427630 2.427827 0.000000 16 O 6.835288 5.253677 3.415981 3.416060 1.431380 17 O 6.835318 5.253591 2.710639 2.710749 1.431380 18 H 4.972092 2.866056 1.797252 4.417400 2.427624 19 H 5.894988 5.325536 4.417436 1.797221 2.427834 16 17 18 19 16 O 0.000000 17 O 2.404388 0.000000 18 H 2.710641 3.415962 0.000000 19 H 2.710752 3.416036 4.035322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714475 -0.713462 -0.000136 2 6 0 0.714532 0.713573 -0.000115 3 6 0 1.898003 1.407588 -0.000141 4 6 0 3.114599 0.692297 -0.000296 5 6 0 3.114532 -0.692458 -0.000410 6 6 0 1.897859 -1.407624 -0.000357 7 6 0 -0.679486 -1.321779 0.000077 8 6 0 -0.679360 1.322040 0.000027 9 1 0 1.906560 2.496201 -0.000037 10 1 0 4.055819 1.242296 -0.000326 11 1 0 4.055690 -1.242562 -0.000592 12 1 0 1.906315 -2.496242 -0.000492 13 1 0 -0.772861 -2.017587 -0.898524 14 1 0 -0.772844 2.017661 -0.898611 15 16 0 -1.780436 -0.000058 0.000230 16 8 0 -2.557145 0.000023 1.202549 17 8 0 -2.557532 -0.000036 -1.201839 18 1 0 -0.772592 -2.017558 0.898728 19 1 0 -0.772622 2.017764 0.898609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5945282 0.6782823 0.6010017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7007822395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000005 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) = -0.934719700217E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003110488 -0.027004897 0.000000635 2 6 -0.003099579 -0.027013402 -0.000009654 3 6 0.007803359 0.009474566 0.000001560 4 6 0.004256120 0.001078218 -0.000001653 5 6 -0.004258355 0.001075982 0.000006585 6 6 -0.007800592 0.009476592 -0.000000818 7 6 -0.029716024 0.038233663 0.000006956 8 6 0.029549673 0.038125594 0.000006298 9 1 0.000492003 0.000732383 0.000001624 10 1 0.000155780 -0.000284673 -0.000000100 11 1 -0.000154584 -0.000284756 -0.000001888 12 1 -0.000488868 0.000731005 -0.000002092 13 1 0.008151162 -0.002059111 -0.011416713 14 1 -0.008140162 -0.002053168 -0.011405088 15 16 0.000133508 -0.024106280 -0.000003723 16 8 -0.000000933 -0.005997728 -0.024485952 17 8 -0.000001294 -0.006005493 0.024484096 18 1 0.008150360 -0.002061776 0.011416165 19 1 -0.008142061 -0.002056719 0.011403763 ------------------------------------------------------------------- Cartesian Forces: Max 0.038233663 RMS 0.012667732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023822060 RMS 0.006135381 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.74D-02 DEPred=-2.44D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 8.4853D-01 1.2107D+00 Trust test= 1.12D+00 RLast= 4.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01682 0.02020 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04462 Eigenvalues --- 0.05744 0.06857 0.08021 0.08229 0.08886 Eigenvalues --- 0.09763 0.09912 0.10075 0.11251 0.12171 Eigenvalues --- 0.12844 0.15804 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22571 0.22911 0.24083 Eigenvalues --- 0.24657 0.30375 0.33654 0.33686 0.33804 Eigenvalues --- 0.33816 0.35215 0.36653 0.37230 0.37230 Eigenvalues --- 0.37230 0.37280 0.39757 0.41935 0.43681 Eigenvalues --- 0.44794 0.46217 0.47668 0.50597 0.63073 Eigenvalues --- 1.11975 RFO step: Lambda=-1.03504414D-02 EMin= 1.62554237D-02 Quartic linear search produced a step of 0.10451. Iteration 1 RMS(Cart)= 0.01460482 RMS(Int)= 0.00033357 Iteration 2 RMS(Cart)= 0.00029282 RMS(Int)= 0.00014470 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69671 0.00361 -0.00916 -0.00179 -0.01107 2.68564 R2 2.59262 0.01336 -0.00208 0.02825 0.02617 2.61879 R3 2.87411 -0.01505 -0.00883 -0.04227 -0.05114 2.82297 R4 2.59262 0.01336 -0.00208 0.02826 0.02618 2.61880 R5 2.87410 -0.01505 -0.00881 -0.04229 -0.05116 2.82295 R6 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R7 2.05725 0.00050 -0.00076 0.00065 -0.00011 2.05714 R8 2.61681 0.00505 -0.00097 0.01118 0.01020 2.62701 R9 2.06006 -0.00017 -0.00077 -0.00143 -0.00220 2.05786 R10 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R11 2.06006 -0.00017 -0.00077 -0.00144 -0.00220 2.05786 R12 2.05725 0.00049 -0.00076 0.00064 -0.00012 2.05713 R13 2.15491 -0.01380 -0.00222 -0.03374 -0.03596 2.11895 R14 3.25068 0.02262 0.01505 0.04849 0.06363 3.31431 R15 2.15491 -0.01380 -0.00222 -0.03374 -0.03596 2.11895 R16 2.15477 -0.01379 -0.00222 -0.03370 -0.03592 2.11884 R17 3.25138 0.02245 0.01504 0.04838 0.06350 3.31488 R18 2.15477 -0.01379 -0.00222 -0.03371 -0.03593 2.11884 R19 2.70492 0.02382 -0.01615 0.04263 0.02648 2.73139 R20 2.70492 0.02382 -0.01615 0.04263 0.02648 2.73139 A1 2.10126 -0.00144 0.00108 -0.00104 0.00006 2.10131 A2 1.98232 0.00549 0.00457 0.01269 0.01723 1.99954 A3 2.19961 -0.00405 -0.00565 -0.01166 -0.01728 2.18233 A4 2.10121 -0.00144 0.00107 -0.00103 0.00007 2.10128 A5 1.98235 0.00550 0.00457 0.01267 0.01720 1.99955 A6 2.19963 -0.00406 -0.00564 -0.01165 -0.01727 2.18236 A7 2.07971 0.00044 0.00015 -0.00069 -0.00054 2.07917 A8 2.10903 0.00053 -0.00010 0.00509 0.00500 2.11403 A9 2.09444 -0.00097 -0.00005 -0.00441 -0.00446 2.08999 A10 2.10225 0.00100 -0.00123 0.00171 0.00047 2.10273 A11 2.08125 -0.00079 0.00035 -0.00284 -0.00248 2.07877 A12 2.09968 -0.00022 0.00088 0.00112 0.00201 2.10169 A13 2.10225 0.00100 -0.00123 0.00172 0.00048 2.10272 A14 2.09969 -0.00022 0.00088 0.00111 0.00200 2.10169 A15 2.08125 -0.00079 0.00035 -0.00283 -0.00247 2.07877 A16 2.07969 0.00044 0.00015 -0.00068 -0.00053 2.07916 A17 2.10907 0.00053 -0.00011 0.00508 0.00498 2.11404 A18 2.09443 -0.00097 -0.00005 -0.00440 -0.00445 2.08999 A19 1.89546 0.00270 -0.00048 0.01858 0.01803 1.91349 A20 1.85384 -0.00212 -0.00089 -0.00232 -0.00300 1.85084 A21 1.89546 0.00270 -0.00048 0.01858 0.01802 1.91348 A22 2.00039 -0.00118 0.00270 -0.01239 -0.00980 1.99059 A23 1.81524 -0.00038 -0.00371 -0.00643 -0.01045 1.80479 A24 2.00038 -0.00118 0.00270 -0.01239 -0.00980 1.99058 A25 1.89561 0.00268 -0.00048 0.01855 0.01800 1.91361 A26 1.85364 -0.00208 -0.00089 -0.00227 -0.00295 1.85069 A27 1.89561 0.00268 -0.00048 0.01855 0.01800 1.91361 A28 2.00028 -0.00118 0.00270 -0.01239 -0.00980 1.99048 A29 1.81536 -0.00038 -0.00371 -0.00644 -0.01046 1.80491 A30 2.00029 -0.00118 0.00270 -0.01239 -0.00980 1.99049 A31 1.75263 -0.00678 -0.00736 -0.02078 -0.02848 1.72415 A32 1.92561 0.00007 -0.00017 -0.01020 -0.01094 1.91467 A33 1.92560 0.00007 -0.00017 -0.01020 -0.01094 1.91466 A34 1.92550 0.00007 -0.00018 -0.01019 -0.01094 1.91456 A35 1.92551 0.00007 -0.00018 -0.01019 -0.01094 1.91457 A36 1.99414 0.00501 0.00674 0.05168 0.05866 2.05280 D1 -0.00015 0.00000 0.00001 0.00007 0.00007 -0.00007 D2 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D3 3.14146 0.00000 0.00000 0.00004 0.00005 3.14151 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00012 0.00000 -0.00001 -0.00007 -0.00007 0.00005 D6 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14154 D7 -3.14149 0.00000 0.00000 -0.00004 -0.00004 -3.14153 D8 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D9 2.15986 -0.00113 0.00244 -0.00560 -0.00322 2.15664 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -2.15980 0.00113 -0.00244 0.00560 0.00322 -2.15658 D12 -0.98171 -0.00114 0.00243 -0.00563 -0.00325 -0.98496 D13 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D14 0.98182 0.00113 -0.00244 0.00557 0.00319 0.98501 D15 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D16 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D17 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.15960 0.00113 -0.00243 0.00559 0.00321 -2.15639 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.15976 -0.00113 0.00243 -0.00559 -0.00321 2.15655 D22 0.98206 0.00113 -0.00243 0.00554 0.00316 0.98522 D23 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D24 -0.98177 -0.00113 0.00243 -0.00563 -0.00326 -0.98503 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D29 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D30 3.14153 0.00000 0.00001 0.00004 0.00005 3.14157 D31 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D32 -0.00007 0.00000 0.00001 0.00004 0.00004 -0.00002 D33 -0.00005 0.00000 0.00001 0.00004 0.00004 -0.00001 D34 3.14155 0.00000 0.00000 0.00003 0.00004 3.14158 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.03163 0.00331 0.00421 0.02603 0.03006 -2.00158 D39 2.03167 -0.00331 -0.00421 -0.02603 -0.03006 2.00161 D40 -2.09283 -0.00120 -0.00040 -0.01424 -0.01459 -2.10743 D41 2.15870 0.00212 0.00381 0.01179 0.01546 2.17417 D42 -0.06118 -0.00451 -0.00460 -0.04027 -0.04465 -0.10583 D43 2.09285 0.00120 0.00040 0.01423 0.01459 2.10744 D44 0.06120 0.00451 0.00460 0.04026 0.04464 0.10585 D45 -2.15868 -0.00212 -0.00381 -0.01179 -0.01547 -2.17415 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.03168 -0.00332 -0.00420 -0.02603 -0.03005 2.00163 D48 -2.03177 0.00332 0.00420 0.02603 0.03005 -2.00172 D49 2.09278 0.00120 0.00040 0.01423 0.01459 2.10737 D50 -2.15868 -0.00212 -0.00380 -0.01180 -0.01547 -2.17414 D51 0.06106 0.00451 0.00460 0.04026 0.04464 0.10570 D52 -2.09289 -0.00120 -0.00040 -0.01424 -0.01459 -2.10748 D53 -0.06116 -0.00451 -0.00460 -0.04027 -0.04465 -0.10581 D54 2.15857 0.00212 0.00380 0.01179 0.01546 2.17403 Item Value Threshold Converged? Maximum Force 0.023822 0.000450 NO RMS Force 0.006135 0.000300 NO Maximum Displacement 0.064744 0.001800 NO RMS Displacement 0.014603 0.001200 NO Predicted change in Energy=-5.681712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.826297 -5.888079 -0.169012 2 6 0 -5.405118 -5.888129 -0.169055 3 6 0 -4.703928 -4.692807 -0.168991 4 6 0 -5.420577 -3.475007 -0.168823 5 6 0 -6.810732 -3.474970 -0.168727 6 6 0 -7.527443 -4.692736 -0.168818 7 6 0 -7.447387 -7.246693 -0.169199 8 6 0 -4.784119 -7.246773 -0.169197 9 1 0 -3.615427 -4.678965 -0.169062 10 1 0 -4.869204 -2.535941 -0.168775 11 1 0 -7.362056 -2.535876 -0.168580 12 1 0 -8.615943 -4.678841 -0.168732 13 1 0 -8.135073 -7.346729 0.710796 14 1 0 -4.096591 -7.347006 0.710829 15 16 0 -6.115986 -8.388351 -0.169375 16 8 0 -6.115972 -9.136733 -1.405935 17 8 0 -6.115981 -9.137114 1.066954 18 1 0 -8.135076 -7.346474 -1.049221 19 1 0 -4.096517 -7.346799 -1.049188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421179 0.000000 3 C 2.435801 1.385808 0.000000 4 C 2.792663 2.413172 1.413019 0.000000 5 C 2.413159 2.792685 2.433465 1.390155 0.000000 6 C 1.385803 2.435822 2.823514 2.433464 1.413020 7 C 1.493849 2.452867 3.748187 4.281772 3.825078 8 C 2.452863 1.493838 2.555225 3.825088 4.281782 9 H 3.430983 2.159878 1.088589 2.169811 3.414613 10 H 3.881628 3.394756 2.163189 1.088970 2.156689 11 H 3.394746 3.881650 3.423156 2.156689 1.088970 12 H 2.159881 3.431002 3.912039 3.414613 2.169813 13 H 2.148166 3.217811 4.426069 4.809621 4.185446 14 H 3.217745 2.148199 2.861418 4.185583 4.809661 15 S 2.599212 2.599316 3.956129 4.962312 4.962256 16 O 3.547998 3.548043 4.824146 5.836880 5.836860 17 O 3.548013 3.548091 4.824243 5.836968 5.836905 18 H 2.148159 3.217784 4.426006 4.809559 4.185415 19 H 3.217805 2.148206 2.861358 4.185564 4.809702 6 7 8 9 10 6 C 0.000000 7 C 2.555212 0.000000 8 C 3.748190 2.663268 0.000000 9 H 3.912040 4.612716 2.821256 0.000000 10 H 3.423156 5.370122 4.711600 2.482843 0.000000 11 H 2.163191 4.711590 5.370131 4.316255 2.492852 12 H 1.088589 2.821238 4.612715 5.000516 4.316257 13 H 2.861227 1.121298 3.466016 5.321496 5.880751 14 H 4.426022 3.465883 1.121244 2.850293 4.951462 15 S 3.955981 1.753856 1.754158 4.473516 5.983742 16 O 4.824087 2.621914 2.622080 5.258734 6.830480 17 O 4.824092 2.621910 2.622082 5.258860 6.830590 18 H 2.861233 1.121299 3.466020 5.321420 5.880674 19 H 4.426099 3.465939 1.121243 2.850160 4.951417 11 12 13 14 15 11 H 0.000000 12 H 2.482848 0.000000 13 H 4.951279 2.849988 0.000000 14 H 5.880782 5.321397 4.038482 0.000000 15 S 5.983657 4.473281 2.436470 2.436619 0.000000 16 O 6.830453 5.258643 3.429494 3.429535 1.445391 17 O 6.830490 5.258605 2.721959 2.721993 1.445391 18 H 4.951257 2.850045 1.760017 4.405353 2.436465 19 H 5.880833 5.321504 4.405391 1.760017 2.436628 16 17 18 19 16 O 0.000000 17 O 2.472889 0.000000 18 H 2.721957 3.429481 0.000000 19 H 2.722009 3.429507 4.038559 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701101 -0.710540 -0.000132 2 6 0 0.701150 0.710638 -0.000089 3 6 0 1.896522 1.411744 -0.000153 4 6 0 3.114271 0.695010 -0.000321 5 6 0 3.114210 -0.695145 -0.000417 6 6 0 1.896395 -1.411770 -0.000326 7 6 0 -0.657557 -1.331535 0.000054 8 6 0 -0.657450 1.331732 0.000053 9 1 0 1.910440 2.500245 -0.000082 10 1 0 4.053376 1.246317 -0.000370 11 1 0 4.053266 -1.246535 -0.000564 12 1 0 1.910213 -2.500271 -0.000413 13 1 0 -0.757642 -2.019214 -0.879940 14 1 0 -0.757635 2.019268 -0.879973 15 16 0 -1.799122 -0.000054 0.000230 16 8 0 -2.547504 0.000012 1.236790 17 8 0 -2.547885 0.000004 -1.236099 18 1 0 -0.757386 -2.019217 0.880077 19 1 0 -0.757428 2.019341 0.880043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5485320 0.6767823 0.6009375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2349846440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000001 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) = -0.100283324203 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324582 -0.002823854 0.000000811 2 6 -0.000315386 -0.002826462 -0.000002930 3 6 -0.001440639 0.007138168 0.000002520 4 6 0.003282645 -0.004563053 -0.000001539 5 6 -0.003283651 -0.004562895 0.000000439 6 6 0.001442008 0.007142430 0.000000448 7 6 -0.015661285 0.012199793 0.000002463 8 6 0.015541879 0.012124375 0.000001765 9 1 -0.000409103 -0.000264604 0.000000377 10 1 -0.000134026 0.000090451 0.000000310 11 1 0.000133926 0.000090152 -0.000000122 12 1 0.000409417 -0.000264166 -0.000001055 13 1 0.003268613 -0.002630568 -0.003576790 14 1 -0.003259885 -0.002626516 -0.003568765 15 16 0.000100265 -0.012149608 -0.000001760 16 8 -0.000003520 -0.000406621 -0.004090167 17 8 -0.000003087 -0.000407839 0.004090130 18 1 0.003268104 -0.002631381 0.003576084 19 1 -0.003260859 -0.002627801 0.003567780 ------------------------------------------------------------------- Cartesian Forces: Max 0.015661285 RMS 0.004722865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008897126 RMS 0.001970035 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.81D-03 DEPred=-5.68D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.4270D+00 6.2164D-01 Trust test= 1.20D+00 RLast= 2.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01686 0.02012 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04434 Eigenvalues --- 0.05700 0.06848 0.07991 0.08178 0.08563 Eigenvalues --- 0.09033 0.09706 0.09922 0.11979 0.12365 Eigenvalues --- 0.12455 0.15455 0.16000 0.16000 0.16001 Eigenvalues --- 0.16030 0.22000 0.22000 0.22634 0.24091 Eigenvalues --- 0.24661 0.28841 0.33654 0.33672 0.33804 Eigenvalues --- 0.33848 0.35251 0.36223 0.37230 0.37230 Eigenvalues --- 0.37230 0.38025 0.39757 0.41947 0.43102 Eigenvalues --- 0.45339 0.47491 0.47670 0.51299 0.59420 Eigenvalues --- 1.11811 RFO step: Lambda=-1.33589092D-03 EMin= 1.62213816D-02 Quartic linear search produced a step of 0.35072. Iteration 1 RMS(Cart)= 0.00912641 RMS(Int)= 0.00026203 Iteration 2 RMS(Cart)= 0.00019918 RMS(Int)= 0.00019351 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00320 -0.00388 0.00430 0.00039 2.68603 R2 2.61879 0.00234 0.00918 -0.00037 0.00880 2.62759 R3 2.82297 0.00086 -0.01794 0.00869 -0.00926 2.81371 R4 2.61880 0.00234 0.00918 -0.00038 0.00879 2.62759 R5 2.82295 0.00086 -0.01794 0.00866 -0.00929 2.81365 R6 2.67022 -0.00506 0.00114 -0.01588 -0.01474 2.65548 R7 2.05714 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R8 2.62701 0.00077 0.00358 -0.00126 0.00232 2.62933 R9 2.05786 0.00001 -0.00077 -0.00030 -0.00107 2.05678 R10 2.67022 -0.00506 0.00114 -0.01588 -0.01474 2.65548 R11 2.05786 0.00001 -0.00077 -0.00030 -0.00107 2.05678 R12 2.05713 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R13 2.11895 -0.00458 -0.01261 -0.00849 -0.02110 2.09784 R14 3.31431 0.00890 0.02232 0.01840 0.04074 3.35504 R15 2.11895 -0.00458 -0.01261 -0.00849 -0.02110 2.09785 R16 2.11884 -0.00457 -0.01260 -0.00846 -0.02106 2.09779 R17 3.31488 0.00878 0.02227 0.01830 0.04059 3.35547 R18 2.11884 -0.00457 -0.01260 -0.00846 -0.02106 2.09778 R19 2.73139 0.00371 0.00929 -0.01051 -0.00122 2.73017 R20 2.73139 0.00371 0.00929 -0.01051 -0.00122 2.73017 A1 2.10131 -0.00135 0.00002 -0.00355 -0.00352 2.09779 A2 1.99954 0.00176 0.00604 0.00522 0.01121 2.01076 A3 2.18233 -0.00041 -0.00606 -0.00167 -0.00769 2.17464 A4 2.10128 -0.00135 0.00002 -0.00354 -0.00351 2.09777 A5 1.99955 0.00177 0.00603 0.00522 0.01121 2.01076 A6 2.18236 -0.00041 -0.00606 -0.00168 -0.00770 2.17466 A7 2.07917 0.00052 -0.00019 0.00240 0.00221 2.08138 A8 2.11403 -0.00053 0.00175 -0.00448 -0.00272 2.11131 A9 2.08999 0.00001 -0.00156 0.00208 0.00052 2.09050 A10 2.10273 0.00083 0.00017 0.00114 0.00131 2.10403 A11 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A12 2.10169 -0.00058 0.00071 -0.00222 -0.00151 2.10017 A13 2.10272 0.00083 0.00017 0.00114 0.00131 2.10403 A14 2.10169 -0.00058 0.00070 -0.00222 -0.00152 2.10017 A15 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A16 2.07916 0.00052 -0.00019 0.00241 0.00221 2.08137 A17 2.11404 -0.00052 0.00175 -0.00448 -0.00273 2.11131 A18 2.08999 0.00001 -0.00156 0.00207 0.00052 2.09050 A19 1.91349 0.00240 0.00632 0.02222 0.02833 1.94182 A20 1.85084 -0.00167 -0.00105 -0.00766 -0.00853 1.84230 A21 1.91348 0.00240 0.00632 0.02221 0.02833 1.94181 A22 1.99059 -0.00148 -0.00344 -0.02007 -0.02358 1.96702 A23 1.80479 0.00022 -0.00367 0.00700 0.00221 1.80700 A24 1.99058 -0.00148 -0.00344 -0.02007 -0.02357 1.96701 A25 1.91361 0.00239 0.00631 0.02218 0.02828 1.94189 A26 1.85069 -0.00164 -0.00103 -0.00762 -0.00848 1.84222 A27 1.91361 0.00239 0.00631 0.02218 0.02829 1.94191 A28 1.99048 -0.00148 -0.00344 -0.02005 -0.02356 1.96692 A29 1.80491 0.00022 -0.00367 0.00697 0.00219 1.80710 A30 1.99049 -0.00148 -0.00344 -0.02005 -0.02356 1.96694 A31 1.72415 -0.00022 -0.00999 0.00484 -0.00541 1.71874 A32 1.91467 -0.00035 -0.00384 -0.00302 -0.00704 1.90762 A33 1.91466 -0.00035 -0.00384 -0.00301 -0.00704 1.90763 A34 1.91456 -0.00034 -0.00384 -0.00297 -0.00700 1.90756 A35 1.91457 -0.00034 -0.00384 -0.00298 -0.00701 1.90756 A36 2.05280 0.00133 0.02057 0.00671 0.02739 2.08019 D1 -0.00007 0.00000 0.00003 0.00004 0.00007 -0.00001 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 3.14151 0.00000 0.00002 0.00004 0.00006 3.14157 D4 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D5 0.00005 0.00000 -0.00003 -0.00002 -0.00005 0.00000 D6 -3.14154 0.00000 -0.00002 -0.00003 -0.00005 -3.14159 D7 -3.14153 0.00000 -0.00002 -0.00002 -0.00004 -3.14157 D8 0.00006 0.00000 -0.00001 -0.00002 -0.00004 0.00002 D9 2.15664 -0.00142 -0.00113 -0.01612 -0.01758 2.13906 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -2.15658 0.00142 0.00113 0.01610 0.01755 -2.13903 D12 -0.98496 -0.00142 -0.00114 -0.01613 -0.01759 -1.00255 D13 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D14 0.98501 0.00142 0.00112 0.01610 0.01754 1.00255 D15 0.00005 0.00000 -0.00001 -0.00003 -0.00005 0.00000 D16 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 -3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.15639 0.00142 0.00113 0.01607 0.01752 -2.13887 D20 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D21 2.15655 -0.00142 -0.00113 -0.01610 -0.01755 2.13900 D22 0.98522 0.00142 0.00111 0.01605 0.01749 1.00271 D23 -3.14150 0.00000 -0.00002 -0.00004 -0.00005 -3.14156 D24 -0.98503 -0.00142 -0.00114 -0.01612 -0.01759 -1.00261 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00001 3.14158 D32 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D33 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D34 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D35 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D36 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.00158 0.00060 0.01054 0.00207 0.01255 -1.98903 D39 2.00161 -0.00060 -0.01054 -0.00207 -0.01255 1.98907 D40 -2.10743 -0.00096 -0.00512 -0.01040 -0.01539 -2.12281 D41 2.17417 -0.00036 0.00542 -0.00834 -0.00285 2.17132 D42 -0.10583 -0.00156 -0.01566 -0.01248 -0.02794 -0.13377 D43 2.10744 0.00096 0.00512 0.01041 0.01539 2.12283 D44 0.10585 0.00156 0.01566 0.01248 0.02794 0.13378 D45 -2.17415 0.00036 -0.00543 0.00834 0.00284 -2.17130 D46 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D47 2.00163 -0.00060 -0.01054 -0.00210 -0.01257 1.98906 D48 -2.00172 0.00060 0.01054 0.00210 0.01258 -1.98914 D49 2.10737 0.00096 0.00512 0.01041 0.01539 2.12276 D50 -2.17414 0.00036 -0.00542 0.00831 0.00282 -2.17132 D51 0.10570 0.00157 0.01566 0.01251 0.02796 0.13367 D52 -2.10748 -0.00096 -0.00512 -0.01041 -0.01539 -2.12287 D53 -0.10581 -0.00157 -0.01566 -0.01251 -0.02797 -0.13378 D54 2.17403 -0.00036 0.00542 -0.00831 -0.00282 2.17121 Item Value Threshold Converged? Maximum Force 0.008897 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.029563 0.001800 NO RMS Displacement 0.009076 0.001200 NO Predicted change in Energy=-1.143093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.826412 -5.888100 -0.169018 2 6 0 -5.405025 -5.888153 -0.169072 3 6 0 -4.705689 -4.686358 -0.168965 4 6 0 -5.419956 -3.476206 -0.168800 5 6 0 -6.811339 -3.476159 -0.168738 6 6 0 -7.525682 -4.686266 -0.168850 7 6 0 -7.460616 -7.235231 -0.169175 8 6 0 -4.770937 -7.235305 -0.169224 9 1 0 -3.618501 -4.671681 -0.169005 10 1 0 -4.870286 -2.536801 -0.168723 11 1 0 -7.360944 -2.536717 -0.168608 12 1 0 -8.612867 -4.671521 -0.168803 13 1 0 -8.135776 -7.362357 0.702827 14 1 0 -4.095873 -7.362583 0.702792 15 16 0 -6.115956 -8.394532 -0.169372 16 8 0 -6.115985 -9.125591 -1.415501 17 8 0 -6.115935 -9.125958 1.076543 18 1 0 -8.135815 -7.362118 -1.041184 19 1 0 -4.095834 -7.362387 -1.041238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421387 0.000000 3 C 2.437550 1.390462 0.000000 4 C 2.792016 2.411994 1.405221 0.000000 5 C 2.411987 2.792030 2.428650 1.391383 0.000000 6 C 1.390462 2.437565 2.819994 2.428648 1.405220 7 C 1.488952 2.457656 3.753182 4.277214 3.814732 8 C 2.457628 1.488920 2.549782 3.814715 4.277197 9 H 3.430796 2.161358 1.087287 2.162036 3.409323 10 H 3.880417 3.393746 2.155850 1.088402 2.156405 11 H 3.393743 3.880431 3.416333 2.156403 1.088401 12 H 2.161362 3.430809 3.907207 3.409320 2.162035 13 H 2.155918 3.223427 4.436946 4.820538 4.197176 14 H 3.223352 2.155915 2.879934 4.197237 4.820540 15 S 2.605178 2.605256 3.967293 4.967328 4.967288 16 O 3.541155 3.541194 4.821782 5.827030 5.827007 17 O 3.541176 3.541232 4.821839 5.827089 5.827052 18 H 2.155908 3.223409 4.436916 4.820504 4.197150 19 H 3.223405 2.155926 2.879915 4.197243 4.820579 6 7 8 9 10 6 C 0.000000 7 C 2.549795 0.000000 8 C 3.753161 2.689679 0.000000 9 H 3.907208 4.618834 2.810742 0.000000 10 H 3.416333 5.365170 4.699554 2.474809 0.000000 11 H 2.155852 4.699570 5.365152 4.308590 2.490658 12 H 1.087285 2.810746 4.618811 4.994366 4.308590 13 H 2.879843 1.110131 3.478326 5.329690 5.891436 14 H 4.436894 3.478224 1.110101 2.868600 4.964618 15 S 3.967186 1.775413 1.775636 4.482956 5.988715 16 O 4.821721 2.633405 2.633542 5.256281 6.820439 17 O 4.821748 2.633407 2.633538 5.256343 6.820507 18 H 2.879828 1.110132 3.478333 5.329659 5.891397 19 H 4.436952 3.478278 1.110099 2.868542 4.964609 11 12 13 14 15 11 H 0.000000 12 H 2.474813 0.000000 13 H 4.964530 2.868441 0.000000 14 H 5.891435 5.329609 4.039903 0.000000 15 S 5.988655 4.482787 2.430183 2.430293 0.000000 16 O 6.820405 5.256179 3.416997 3.417048 1.444744 17 O 6.820450 5.256193 2.707344 2.707366 1.444745 18 H 4.964505 2.868438 1.744012 4.400294 2.430178 19 H 5.891477 5.329680 4.400328 1.744030 2.430302 16 17 18 19 16 O 0.000000 17 O 2.492044 0.000000 18 H 2.707335 3.416990 0.000000 19 H 2.707392 3.417014 4.039980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698464 -0.710657 -0.000125 2 6 0 0.698504 0.710730 -0.000071 3 6 0 1.900346 1.409986 -0.000178 4 6 0 3.110451 0.695639 -0.000343 5 6 0 3.110405 -0.695744 -0.000405 6 6 0 1.900251 -1.410008 -0.000293 7 6 0 -0.648709 -1.344772 0.000032 8 6 0 -0.648605 1.344907 0.000081 9 1 0 1.915095 2.497172 -0.000138 10 1 0 4.049893 1.245246 -0.000421 11 1 0 4.049811 -1.245412 -0.000536 12 1 0 1.914924 -2.497194 -0.000340 13 1 0 -0.775880 -2.019923 -0.871971 14 1 0 -0.775839 2.019980 -0.871935 15 16 0 -1.807922 -0.000035 0.000228 16 8 0 -2.538981 -0.000015 1.246358 17 8 0 -2.539347 0.000035 -1.245686 18 1 0 -0.775641 -2.019962 0.872041 19 1 0 -0.775642 2.020018 0.872094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302568 0.6769233 0.6010314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1341729763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000001 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) = -0.101545256456 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108697 0.000095135 -0.000001054 2 6 -0.001112343 0.000100067 0.000001219 3 6 -0.000749054 0.001704751 0.000000253 4 6 0.002595590 -0.000714127 -0.000000188 5 6 -0.002594952 -0.000713355 -0.000000471 6 6 0.000750788 0.001702416 0.000000542 7 6 -0.003277894 0.000951475 -0.000000217 8 6 0.003205658 0.000887848 0.000000316 9 1 0.000474832 -0.000668950 -0.000000178 10 1 -0.000064296 0.000793619 0.000000252 11 1 0.000063973 0.000793472 0.000000215 12 1 -0.000475184 -0.000668811 -0.000000136 13 1 0.000273476 -0.000641996 0.000439382 14 1 -0.000267915 -0.000641129 0.000442444 15 16 0.000067634 0.001252049 0.000000221 16 8 -0.000001614 -0.001474553 -0.001225492 17 8 -0.000001638 -0.001474844 0.001225095 18 1 0.000272934 -0.000642232 -0.000439259 19 1 -0.000268693 -0.000640834 -0.000442944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277894 RMS 0.001033428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195122 RMS 0.000560494 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.26D-03 DEPred=-1.14D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2485D-01 Trust test= 1.10D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01688 0.02006 0.02085 0.02128 Eigenvalues --- 0.02135 0.02188 0.02224 0.02240 0.04416 Eigenvalues --- 0.05675 0.06838 0.07411 0.08070 0.08244 Eigenvalues --- 0.09089 0.09635 0.09918 0.12302 0.12356 Eigenvalues --- 0.12410 0.15365 0.16000 0.16000 0.16001 Eigenvalues --- 0.16089 0.21777 0.22000 0.22753 0.24101 Eigenvalues --- 0.24663 0.29274 0.33654 0.33662 0.33804 Eigenvalues --- 0.33842 0.35296 0.36954 0.37230 0.37230 Eigenvalues --- 0.37230 0.37913 0.39757 0.41943 0.43282 Eigenvalues --- 0.45285 0.47664 0.47890 0.51334 0.56539 Eigenvalues --- 1.11848 RFO step: Lambda=-1.11985659D-04 EMin= 1.61941934D-02 Quartic linear search produced a step of 0.11974. Iteration 1 RMS(Cart)= 0.00303746 RMS(Int)= 0.00003339 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00003143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68603 0.00034 0.00005 -0.00101 -0.00096 2.68507 R2 2.62759 0.00099 0.00105 0.00149 0.00255 2.63014 R3 2.81371 0.00168 -0.00111 0.00331 0.00221 2.81592 R4 2.62759 0.00100 0.00105 0.00150 0.00255 2.63015 R5 2.81365 0.00169 -0.00111 0.00334 0.00223 2.81588 R6 2.65548 -0.00010 -0.00176 0.00105 -0.00072 2.65477 R7 2.05467 0.00047 -0.00029 0.00162 0.00132 2.05600 R8 2.62933 0.00220 0.00028 0.00502 0.00530 2.63463 R9 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R10 2.65548 -0.00010 -0.00176 0.00105 -0.00071 2.65477 R11 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R12 2.05467 0.00047 -0.00030 0.00162 0.00132 2.05600 R13 2.09784 0.00025 -0.00253 0.00140 -0.00113 2.09672 R14 3.35504 0.00159 0.00488 0.00128 0.00616 3.36120 R15 2.09785 0.00025 -0.00253 0.00140 -0.00112 2.09672 R16 2.09779 0.00026 -0.00252 0.00142 -0.00111 2.09668 R17 3.35547 0.00151 0.00486 0.00122 0.00607 3.36154 R18 2.09778 0.00026 -0.00252 0.00142 -0.00111 2.09668 R19 2.73017 0.00180 -0.00015 0.00332 0.00318 2.73335 R20 2.73017 0.00180 -0.00015 0.00332 0.00318 2.73335 A1 2.09779 -0.00013 -0.00042 -0.00036 -0.00078 2.09701 A2 2.01076 0.00028 0.00134 0.00120 0.00254 2.01330 A3 2.17464 -0.00015 -0.00092 -0.00084 -0.00176 2.17288 A4 2.09777 -0.00014 -0.00042 -0.00036 -0.00078 2.09699 A5 2.01076 0.00029 0.00134 0.00120 0.00254 2.01330 A6 2.17466 -0.00015 -0.00092 -0.00084 -0.00176 2.17290 A7 2.08138 0.00043 0.00026 0.00193 0.00220 2.08357 A8 2.11131 -0.00091 -0.00033 -0.00557 -0.00589 2.10541 A9 2.09050 0.00048 0.00006 0.00363 0.00370 2.09420 A10 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A11 2.07898 0.00062 0.00002 0.00389 0.00391 2.08289 A12 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A13 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A14 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A15 2.07898 0.00062 0.00003 0.00388 0.00391 2.08289 A16 2.08137 0.00043 0.00026 0.00193 0.00220 2.08357 A17 2.11131 -0.00091 -0.00033 -0.00557 -0.00589 2.10542 A18 2.09050 0.00048 0.00006 0.00363 0.00370 2.09420 A19 1.94182 0.00052 0.00339 0.00286 0.00620 1.94803 A20 1.84230 -0.00049 -0.00102 -0.00259 -0.00359 1.83871 A21 1.94181 0.00052 0.00339 0.00286 0.00621 1.94801 A22 1.96702 -0.00038 -0.00282 -0.00355 -0.00637 1.96065 A23 1.80700 0.00025 0.00027 0.00418 0.00426 1.81126 A24 1.96701 -0.00038 -0.00282 -0.00355 -0.00637 1.96064 A25 1.94189 0.00051 0.00339 0.00285 0.00619 1.94808 A26 1.84222 -0.00047 -0.00102 -0.00258 -0.00358 1.83864 A27 1.94191 0.00051 0.00339 0.00285 0.00619 1.94810 A28 1.96692 -0.00038 -0.00282 -0.00353 -0.00635 1.96057 A29 1.80710 0.00025 0.00026 0.00416 0.00424 1.81134 A30 1.96694 -0.00038 -0.00282 -0.00353 -0.00635 1.96058 A31 1.71874 0.00040 -0.00065 0.00276 0.00209 1.72083 A32 1.90762 0.00005 -0.00084 0.00081 -0.00003 1.90759 A33 1.90763 0.00005 -0.00084 0.00082 -0.00003 1.90760 A34 1.90756 0.00005 -0.00084 0.00083 -0.00001 1.90755 A35 1.90756 0.00005 -0.00084 0.00083 -0.00002 1.90754 A36 2.08019 -0.00044 0.00328 -0.00463 -0.00135 2.07884 D1 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D3 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D4 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D5 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 2.13906 -0.00047 -0.00211 -0.00433 -0.00650 2.13256 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -2.13903 0.00047 0.00210 0.00431 0.00648 -2.13255 D12 -1.00255 -0.00047 -0.00211 -0.00432 -0.00649 -1.00904 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.00255 0.00047 0.00210 0.00432 0.00648 1.00903 D15 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -2.13887 0.00047 0.00210 0.00429 0.00645 -2.13241 D20 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D21 2.13900 -0.00047 -0.00210 -0.00432 -0.00648 2.13251 D22 1.00271 0.00047 0.00209 0.00430 0.00646 1.00917 D23 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D24 -1.00261 -0.00047 -0.00211 -0.00431 -0.00648 -1.00909 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.98903 -0.00025 0.00150 -0.00241 -0.00091 -1.98994 D39 1.98907 0.00025 -0.00150 0.00242 0.00092 1.98999 D40 -2.12281 -0.00009 -0.00184 0.00027 -0.00156 -2.12437 D41 2.17132 -0.00035 -0.00034 -0.00215 -0.00248 2.16884 D42 -0.13377 0.00016 -0.00335 0.00268 -0.00065 -0.13441 D43 2.12283 0.00009 0.00184 -0.00026 0.00157 2.12440 D44 0.13378 -0.00016 0.00335 -0.00268 0.00065 0.13443 D45 -2.17130 0.00035 0.00034 0.00216 0.00248 -2.16882 D46 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D47 1.98906 0.00025 -0.00151 0.00241 0.00091 1.98996 D48 -1.98914 -0.00025 0.00151 -0.00240 -0.00090 -1.99004 D49 2.12276 0.00010 0.00184 -0.00026 0.00157 2.12433 D50 -2.17132 0.00034 0.00034 0.00215 0.00247 -2.16885 D51 0.13367 -0.00015 0.00335 -0.00267 0.00067 0.13433 D52 -2.12287 -0.00009 -0.00184 0.00027 -0.00156 -2.12443 D53 -0.13378 0.00016 -0.00335 0.00267 -0.00066 -0.13443 D54 2.17121 -0.00034 -0.00034 -0.00214 -0.00246 2.16875 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.010674 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-7.032946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.826166 -5.887115 -0.169022 2 6 0 -5.405285 -5.887173 -0.169070 3 6 0 -4.706200 -4.683668 -0.168957 4 6 0 -5.418553 -3.472827 -0.168794 5 6 0 -6.812739 -3.472778 -0.168743 6 6 0 -7.525175 -4.683570 -0.168859 7 6 0 -7.464289 -7.233687 -0.169171 8 6 0 -4.767279 -7.233777 -0.169230 9 1 0 -3.618252 -4.674551 -0.168993 10 1 0 -4.870699 -2.531157 -0.168708 11 1 0 -7.360526 -2.531069 -0.168614 12 1 0 -8.613122 -4.674378 -0.168820 13 1 0 -8.135814 -7.367819 0.703830 14 1 0 -4.095819 -7.368045 0.703776 15 16 0 -6.115940 -8.393701 -0.169370 16 8 0 -6.115987 -9.126454 -1.416453 17 8 0 -6.115922 -9.126817 1.077500 18 1 0 -8.135865 -7.367587 -1.042171 19 1 0 -4.095795 -7.367847 -1.042245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420880 0.000000 3 C 2.437732 1.391813 0.000000 4 C 2.794666 2.414383 1.404842 0.000000 5 C 2.414375 2.794679 2.429765 1.394186 0.000000 6 C 1.391810 2.437744 2.818975 2.429764 1.404843 7 C 1.490119 2.460202 3.756281 4.281250 3.816930 8 C 2.460185 1.490098 2.550840 3.816923 4.281240 9 H 3.429435 2.159616 1.087987 2.164538 3.413064 10 H 3.884110 3.398328 2.158788 1.089444 2.158279 11 H 3.398321 3.884122 3.417474 2.158279 1.089443 12 H 2.159617 3.429444 3.906933 3.413062 2.164538 13 H 2.160911 3.226462 4.441697 4.828658 4.205146 14 H 3.226411 2.160913 2.887925 4.205203 4.828670 15 S 2.605262 2.605324 3.968842 4.970045 4.970011 16 O 3.543128 3.543163 4.825152 5.831515 5.831492 17 O 3.543153 3.543196 4.825199 5.831567 5.831538 18 H 2.160902 3.226452 4.441680 4.828636 4.205125 19 H 3.226455 2.160924 2.887913 4.205209 4.828701 6 7 8 9 10 6 C 0.000000 7 C 2.550844 0.000000 8 C 3.756268 2.697009 0.000000 9 H 3.906934 4.619651 2.805334 0.000000 10 H 3.417474 5.370335 4.703758 2.482492 0.000000 11 H 2.158789 4.703763 5.370325 4.312671 2.489827 12 H 1.087986 2.805331 4.619635 4.994871 4.312671 13 H 2.887847 1.109535 3.482417 5.331405 5.900475 14 H 4.441665 3.482338 1.109516 2.871359 4.975657 15 S 3.968755 1.778672 1.778851 4.480013 5.993334 16 O 4.825093 2.637460 2.637576 5.254929 6.826827 17 O 4.825127 2.637465 2.637570 5.254976 6.826885 18 H 2.887831 1.109537 3.482427 5.331389 5.900450 19 H 4.441711 3.482385 1.109514 2.871316 4.975652 11 12 13 14 15 11 H 0.000000 12 H 2.482493 0.000000 13 H 4.975579 2.871231 0.000000 14 H 5.900485 5.331351 4.039996 0.000000 15 S 5.993284 4.479875 2.427922 2.428012 0.000000 16 O 6.826792 5.254831 3.415860 3.415912 1.446424 17 O 6.826839 5.254859 2.704380 2.704398 1.446425 18 H 4.975557 2.871218 1.746001 4.401171 2.427918 19 H 5.900519 5.331406 4.401197 1.746021 2.428019 16 17 18 19 16 O 0.000000 17 O 2.493953 0.000000 18 H 2.704368 3.415855 0.000000 19 H 2.704424 3.415876 4.040070 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698470 -0.710411 -0.000120 2 6 0 0.698501 0.710470 -0.000073 3 6 0 1.902050 1.409479 -0.000186 4 6 0 3.112846 0.697049 -0.000349 5 6 0 3.112808 -0.697136 -0.000400 6 6 0 1.901971 -1.409496 -0.000284 7 6 0 -0.648142 -1.348449 0.000028 8 6 0 -0.648062 1.348561 0.000087 9 1 0 1.911236 2.497427 -0.000150 10 1 0 4.054552 1.244844 -0.000435 11 1 0 4.054482 -1.244983 -0.000529 12 1 0 1.911094 -2.497444 -0.000322 13 1 0 -0.782317 -2.019966 -0.872973 14 1 0 -0.782288 2.020030 -0.872918 15 16 0 -1.808071 -0.000027 0.000227 16 8 0 -2.540825 -0.000028 1.247310 17 8 0 -2.541188 0.000038 -1.246643 18 1 0 -0.782085 -2.020016 0.873028 19 1 0 -0.782089 2.020054 0.873102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5261468 0.6760299 0.6002139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9656259691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101627737339 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555204 -0.000011168 -0.000000359 2 6 -0.000555061 -0.000006266 0.000000539 3 6 -0.000785842 0.001374825 0.000000193 4 6 0.000861872 -0.001009237 -0.000000131 5 6 -0.000861746 -0.001008693 -0.000000233 6 6 0.000786330 0.001376030 0.000000217 7 6 -0.000650893 -0.000063111 -0.000000677 8 6 0.000594174 -0.000111129 0.000000527 9 1 0.000147055 -0.000234109 -0.000000088 10 1 -0.000215787 0.000053337 0.000000066 11 1 0.000215608 0.000053310 0.000000013 12 1 -0.000147431 -0.000233939 -0.000000008 13 1 0.000030199 -0.000000351 0.000413282 14 1 -0.000027060 0.000000533 0.000413887 15 16 0.000053206 0.000614441 0.000000142 16 8 -0.000000808 -0.000397537 0.000254572 17 8 -0.000001205 -0.000397357 -0.000254665 18 1 0.000029810 -0.000000645 -0.000412890 19 1 -0.000027625 0.000001066 -0.000414387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376030 RMS 0.000453363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105751 RMS 0.000204762 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 4 5 6 7 DE= -8.25D-05 DEPred=-7.03D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.4270D+00 9.9328D-02 Trust test= 1.17D+00 RLast= 3.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01619 0.01689 0.02005 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04412 Eigenvalues --- 0.05679 0.06459 0.06845 0.08040 0.08803 Eigenvalues --- 0.09080 0.09610 0.09909 0.11629 0.12378 Eigenvalues --- 0.12387 0.15046 0.15383 0.16000 0.16000 Eigenvalues --- 0.16014 0.21651 0.22000 0.22729 0.24106 Eigenvalues --- 0.24664 0.28798 0.33654 0.33671 0.33804 Eigenvalues --- 0.33817 0.35309 0.36513 0.37230 0.37230 Eigenvalues --- 0.37230 0.38643 0.39757 0.41939 0.42416 Eigenvalues --- 0.45880 0.46391 0.47664 0.51256 0.60955 Eigenvalues --- 1.11883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.35931871D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20893 -0.20893 Iteration 1 RMS(Cart)= 0.00097469 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68507 -0.00039 -0.00020 -0.00117 -0.00137 2.68371 R2 2.63014 0.00012 0.00053 0.00026 0.00080 2.63094 R3 2.81592 0.00026 0.00046 0.00012 0.00058 2.81650 R4 2.63015 0.00012 0.00053 0.00026 0.00079 2.63094 R5 2.81588 0.00027 0.00047 0.00013 0.00059 2.81647 R6 2.65477 -0.00111 -0.00015 -0.00287 -0.00302 2.65174 R7 2.05600 0.00015 0.00028 0.00038 0.00065 2.05665 R8 2.63463 0.00009 0.00111 -0.00028 0.00082 2.63545 R9 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R10 2.65477 -0.00111 -0.00015 -0.00287 -0.00302 2.65174 R11 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R12 2.05600 0.00015 0.00028 0.00038 0.00066 2.05665 R13 2.09672 0.00031 -0.00024 0.00073 0.00050 2.09722 R14 3.36120 0.00033 0.00129 0.00041 0.00169 3.36290 R15 2.09672 0.00031 -0.00023 0.00073 0.00050 2.09722 R16 2.09668 0.00031 -0.00023 0.00074 0.00051 2.09719 R17 3.36154 0.00027 0.00127 0.00035 0.00162 3.36316 R18 2.09668 0.00031 -0.00023 0.00074 0.00051 2.09719 R19 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 R20 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 A1 2.09701 -0.00011 -0.00016 -0.00031 -0.00047 2.09654 A2 2.01330 0.00012 0.00053 0.00053 0.00106 2.01435 A3 2.17288 -0.00001 -0.00037 -0.00022 -0.00059 2.17229 A4 2.09699 -0.00011 -0.00016 -0.00030 -0.00047 2.09653 A5 2.01330 0.00013 0.00053 0.00053 0.00106 2.01436 A6 2.17290 -0.00001 -0.00037 -0.00023 -0.00059 2.17230 A7 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A8 2.10541 -0.00027 -0.00123 -0.00135 -0.00258 2.10284 A9 2.09420 0.00021 0.00077 0.00124 0.00201 2.09621 A10 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A11 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A12 2.09768 -0.00025 -0.00052 -0.00140 -0.00192 2.09577 A13 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A14 2.09768 -0.00025 -0.00052 -0.00140 -0.00192 2.09577 A15 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A16 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A17 2.10542 -0.00027 -0.00123 -0.00135 -0.00258 2.10284 A18 2.09420 0.00021 0.00077 0.00123 0.00201 2.09621 A19 1.94803 0.00001 0.00130 -0.00040 0.00089 1.94892 A20 1.83871 -0.00013 -0.00075 -0.00078 -0.00153 1.83719 A21 1.94801 0.00001 0.00130 -0.00040 0.00089 1.94891 A22 1.96065 -0.00003 -0.00133 -0.00029 -0.00162 1.95903 A23 1.81126 0.00016 0.00089 0.00213 0.00301 1.81428 A24 1.96064 -0.00003 -0.00133 -0.00029 -0.00162 1.95902 A25 1.94808 0.00001 0.00129 -0.00041 0.00087 1.94895 A26 1.83864 -0.00012 -0.00075 -0.00076 -0.00151 1.83713 A27 1.94810 0.00001 0.00129 -0.00041 0.00087 1.94897 A28 1.96057 -0.00003 -0.00133 -0.00027 -0.00160 1.95897 A29 1.81134 0.00016 0.00089 0.00212 0.00299 1.81434 A30 1.96058 -0.00003 -0.00133 -0.00028 -0.00160 1.95898 A31 1.72083 0.00000 0.00044 0.00048 0.00092 1.72175 A32 1.90759 0.00011 -0.00001 0.00069 0.00068 1.90827 A33 1.90760 0.00011 -0.00001 0.00069 0.00068 1.90828 A34 1.90755 0.00011 0.00000 0.00070 0.00069 1.90824 A35 1.90754 0.00011 0.00000 0.00070 0.00069 1.90824 A36 2.07884 -0.00037 -0.00028 -0.00265 -0.00294 2.07590 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.13256 -0.00011 -0.00136 -0.00108 -0.00245 2.13011 D10 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D11 -2.13255 0.00011 0.00135 0.00107 0.00243 -2.13012 D12 -1.00904 -0.00011 -0.00136 -0.00108 -0.00244 -1.01149 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.00903 0.00011 0.00135 0.00108 0.00244 1.01147 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.13241 0.00010 0.00135 0.00106 0.00241 -2.13000 D20 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D21 2.13251 -0.00010 -0.00135 -0.00107 -0.00243 2.13009 D22 1.00917 0.00010 0.00135 0.00106 0.00242 1.01158 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.00909 -0.00010 -0.00135 -0.00106 -0.00242 -1.01151 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.98994 -0.00016 -0.00019 -0.00121 -0.00140 -1.99134 D39 1.98999 0.00016 0.00019 0.00121 0.00140 1.99139 D40 -2.12437 0.00008 -0.00033 0.00116 0.00084 -2.12354 D41 2.16884 -0.00007 -0.00052 -0.00005 -0.00056 2.16828 D42 -0.13441 0.00024 -0.00013 0.00237 0.00224 -0.13217 D43 2.12440 -0.00008 0.00033 -0.00116 -0.00083 2.12357 D44 0.13443 -0.00024 0.00014 -0.00237 -0.00223 0.13220 D45 -2.16882 0.00008 0.00052 0.00005 0.00057 -2.16825 D46 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.98996 0.00016 0.00019 0.00121 0.00140 1.99136 D48 -1.99004 -0.00015 -0.00019 -0.00120 -0.00139 -1.99143 D49 2.12433 -0.00008 0.00033 -0.00116 -0.00083 2.12350 D50 -2.16885 0.00008 0.00052 0.00004 0.00056 -2.16829 D51 0.13433 -0.00024 0.00014 -0.00236 -0.00222 0.13211 D52 -2.12443 0.00008 -0.00033 0.00117 0.00084 -2.12359 D53 -0.13443 0.00024 -0.00014 0.00237 0.00223 -0.13220 D54 2.16875 -0.00007 -0.00051 -0.00004 -0.00055 2.16820 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.118365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.825811 -5.886747 -0.169024 2 6 0 -5.405655 -5.886808 -0.169068 3 6 0 -4.706918 -4.682616 -0.168953 4 6 0 -5.418333 -3.473080 -0.168791 5 6 0 -6.812954 -3.473025 -0.168745 6 6 0 -7.524463 -4.682507 -0.168862 7 6 0 -7.465494 -7.232920 -0.169170 8 6 0 -4.766091 -7.233020 -0.169232 9 1 0 -3.618606 -4.675795 -0.168987 10 1 0 -4.872286 -2.530371 -0.168702 11 1 0 -7.358929 -2.530274 -0.168618 12 1 0 -8.612773 -4.675602 -0.168827 13 1 0 -8.135610 -7.368198 0.705071 14 1 0 -4.096016 -7.368414 0.705005 15 16 0 -6.115926 -8.392890 -0.169369 16 8 0 -6.115981 -9.127607 -1.415598 17 8 0 -6.115912 -9.127968 1.076647 18 1 0 -8.135667 -7.367971 -1.043404 19 1 0 -4.096002 -7.368211 -1.043486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420156 0.000000 3 C 2.437137 1.392233 0.000000 4 C 2.794062 2.413761 1.403242 0.000000 5 C 2.413756 2.794072 2.428682 1.394621 0.000000 6 C 1.392231 2.437147 2.817544 2.428681 1.403242 7 C 1.490428 2.460682 3.756833 4.281036 3.816100 8 C 2.460670 1.490412 2.551090 3.816093 4.281029 9 H 3.428202 2.158725 1.088333 2.164611 3.413285 10 H 3.883494 3.398552 2.158589 1.089435 2.157497 11 H 3.398547 3.883503 3.415514 2.157497 1.089435 12 H 2.158728 3.428211 3.905861 3.413283 2.164610 13 H 2.162016 3.226653 4.442094 4.828993 4.205394 14 H 3.226615 2.162016 2.889726 4.205433 4.829000 15 S 2.604744 2.604791 3.968808 4.969021 4.968996 16 O 3.544147 3.544175 4.826751 5.832231 5.832213 17 O 3.544174 3.544205 4.826794 5.832280 5.832259 18 H 2.162010 3.226650 4.442085 4.828978 4.205377 19 H 3.226651 2.162026 2.889715 4.205437 4.829025 6 7 8 9 10 6 C 0.000000 7 C 2.551095 0.000000 8 C 3.756825 2.699403 0.000000 9 H 3.905862 4.619246 2.802876 0.000000 10 H 3.415513 5.370168 4.703848 2.484866 0.000000 11 H 2.158589 4.703854 5.370161 4.311992 2.486643 12 H 1.088333 2.802879 4.619237 4.994167 4.311990 13 H 2.889671 1.109799 3.483725 5.330697 5.900621 14 H 4.442070 3.483665 1.109785 2.870884 4.977210 15 S 3.968743 1.779569 1.779706 4.478102 5.992977 16 O 4.826705 2.639054 2.639146 5.254478 6.828254 17 O 4.826741 2.639060 2.639140 5.254520 6.828308 18 H 2.889656 1.109800 3.483739 5.330689 5.900605 19 H 4.442107 3.483707 1.109783 2.870846 4.977205 11 12 13 14 15 11 H 0.000000 12 H 2.484865 0.000000 13 H 4.977155 2.870794 0.000000 14 H 5.900628 5.330658 4.039594 0.000000 15 S 5.992940 4.478000 2.427708 2.427781 0.000000 16 O 6.828227 5.254404 3.416381 3.416428 1.446684 17 O 6.828275 5.254435 2.704448 2.704465 1.446684 18 H 4.977136 2.870778 1.748476 4.401786 2.427705 19 H 5.900655 5.330703 4.401805 1.748492 2.427785 16 17 18 19 16 O 0.000000 17 O 2.492245 0.000000 18 H 2.704437 3.416375 0.000000 19 H 2.704488 3.416394 4.039665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698665 -0.710056 -0.000118 2 6 0 0.698689 0.710100 -0.000075 3 6 0 1.902923 1.408765 -0.000190 4 6 0 3.112417 0.697277 -0.000351 5 6 0 3.112388 -0.697344 -0.000397 6 6 0 1.902864 -1.408779 -0.000280 7 6 0 -0.647546 -1.349658 0.000027 8 6 0 -0.647484 1.349745 0.000089 9 1 0 1.909809 2.497076 -0.000155 10 1 0 4.055159 1.243269 -0.000441 11 1 0 4.055106 -1.243374 -0.000525 12 1 0 1.909704 -2.497090 -0.000315 13 1 0 -0.782864 -2.019766 -0.874214 14 1 0 -0.782838 2.019828 -0.874148 15 16 0 -1.807436 -0.000020 0.000227 16 8 0 -2.542152 -0.000032 1.246456 17 8 0 -2.542513 0.000038 -1.245789 18 1 0 -0.782637 -2.019823 0.874262 19 1 0 -0.782635 2.019842 0.874344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267802 0.6759474 0.6000999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9552201516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101641267887 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344481 -0.000351587 -0.000000034 2 6 -0.000344905 -0.000348132 0.000000048 3 6 0.000066841 0.000564694 0.000000077 4 6 0.000631067 -0.000183072 -0.000000048 5 6 -0.000631135 -0.000183152 0.000000017 6 6 -0.000066106 0.000565293 0.000000031 7 6 0.000014747 -0.000282747 -0.000000674 8 6 -0.000058317 -0.000319547 0.000000584 9 1 0.000057505 -0.000072280 0.000000000 10 1 -0.000063599 0.000039125 0.000000020 11 1 0.000063580 0.000039116 -0.000000017 12 1 -0.000057532 -0.000072402 0.000000000 13 1 0.000034399 0.000123903 0.000153745 14 1 -0.000032208 0.000124311 0.000153920 15 16 0.000040759 0.000087673 0.000000039 16 8 -0.000000368 0.000010082 0.000301866 17 8 -0.000000844 0.000010288 -0.000301818 18 1 0.000034198 0.000123656 -0.000153313 19 1 -0.000032563 0.000124778 -0.000154442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631135 RMS 0.000211918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491605 RMS 0.000099018 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.35D-05 DEPred=-1.12D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.4270D+00 4.2216D-02 Trust test= 1.21D+00 RLast= 1.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05632 0.05684 0.06853 0.08037 0.08284 Eigenvalues --- 0.09071 0.09598 0.09900 0.11497 0.12372 Eigenvalues --- 0.12392 0.14136 0.15395 0.16000 0.16000 Eigenvalues --- 0.16018 0.21722 0.22000 0.22764 0.24109 Eigenvalues --- 0.24664 0.28558 0.33414 0.33654 0.33804 Eigenvalues --- 0.33859 0.35315 0.35514 0.37230 0.37230 Eigenvalues --- 0.37230 0.38783 0.39757 0.41689 0.41936 Eigenvalues --- 0.44692 0.47247 0.47663 0.57972 0.60402 Eigenvalues --- 1.11892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.14955388D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27849 -0.28795 0.00946 Iteration 1 RMS(Cart)= 0.00060042 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68371 -0.00021 -0.00037 -0.00041 -0.00078 2.68292 R2 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R3 2.81650 -0.00003 0.00014 0.00007 0.00021 2.81671 R4 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R5 2.81647 -0.00003 0.00014 0.00007 0.00022 2.81669 R6 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65079 R7 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R8 2.63545 0.00049 0.00018 0.00141 0.00159 2.63704 R9 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R10 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65079 R11 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R12 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R13 2.09722 0.00009 0.00015 0.00022 0.00036 2.09758 R14 3.36290 -0.00004 0.00041 -0.00021 0.00020 3.36310 R15 2.09722 0.00009 0.00015 0.00022 0.00036 2.09758 R16 2.09719 0.00009 0.00015 0.00022 0.00037 2.09756 R17 3.36316 -0.00009 0.00039 -0.00026 0.00013 3.36329 R18 2.09719 0.00009 0.00015 0.00022 0.00037 2.09756 R19 2.73384 -0.00027 0.00011 -0.00054 -0.00043 2.73340 R20 2.73384 -0.00027 0.00011 -0.00054 -0.00043 2.73340 A1 2.09654 0.00003 -0.00012 0.00011 -0.00002 2.09653 A2 2.01435 -0.00001 0.00027 -0.00008 0.00019 2.01455 A3 2.17229 -0.00001 -0.00015 -0.00003 -0.00018 2.17211 A4 2.09653 0.00002 -0.00012 0.00011 -0.00001 2.09651 A5 2.01436 -0.00001 0.00027 -0.00008 0.00019 2.01455 A6 2.17230 -0.00002 -0.00015 -0.00003 -0.00018 2.17212 A7 2.08414 -0.00002 0.00014 -0.00007 0.00006 2.08421 A8 2.10284 -0.00006 -0.00066 -0.00047 -0.00113 2.10171 A9 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A10 2.10251 0.00000 -0.00001 -0.00004 -0.00005 2.10246 A11 2.08491 0.00008 0.00052 0.00052 0.00104 2.08595 A12 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A13 2.10251 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A14 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A15 2.08491 0.00008 0.00052 0.00052 0.00104 2.08595 A16 2.08414 -0.00002 0.00014 -0.00007 0.00007 2.08420 A17 2.10284 -0.00006 -0.00066 -0.00047 -0.00113 2.10171 A18 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A19 1.94892 -0.00010 0.00019 -0.00089 -0.00070 1.94822 A20 1.83719 0.00005 -0.00039 0.00016 -0.00023 1.83696 A21 1.94891 -0.00010 0.00019 -0.00089 -0.00070 1.94821 A22 1.95903 0.00003 -0.00039 0.00030 -0.00009 1.95894 A23 1.81428 0.00008 0.00080 0.00096 0.00176 1.81603 A24 1.95902 0.00003 -0.00039 0.00030 -0.00009 1.95893 A25 1.94895 -0.00010 0.00018 -0.00089 -0.00071 1.94824 A26 1.83713 0.00006 -0.00039 0.00017 -0.00021 1.83692 A27 1.94897 -0.00010 0.00018 -0.00090 -0.00071 1.94825 A28 1.95897 0.00003 -0.00039 0.00031 -0.00008 1.95890 A29 1.81434 0.00008 0.00079 0.00095 0.00174 1.81608 A30 1.95898 0.00003 -0.00039 0.00031 -0.00008 1.95890 A31 1.72175 -0.00009 0.00024 -0.00018 0.00006 1.72181 A32 1.90827 0.00006 0.00019 0.00030 0.00049 1.90876 A33 1.90828 0.00006 0.00019 0.00030 0.00048 1.90876 A34 1.90824 0.00006 0.00019 0.00030 0.00049 1.90874 A35 1.90824 0.00006 0.00019 0.00030 0.00050 1.90873 A36 2.07590 -0.00013 -0.00081 -0.00088 -0.00169 2.07421 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.13011 0.00001 -0.00062 -0.00004 -0.00066 2.12945 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -2.13012 -0.00001 0.00062 0.00003 0.00065 -2.12947 D12 -1.01149 0.00001 -0.00062 -0.00004 -0.00066 -1.01215 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.01147 -0.00001 0.00062 0.00003 0.00065 1.01212 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.13000 -0.00001 0.00061 0.00002 0.00063 -2.12937 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 2.13009 0.00001 -0.00062 -0.00003 -0.00064 2.12944 D22 1.01158 -0.00001 0.00061 0.00002 0.00063 1.01222 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.01151 0.00001 -0.00061 -0.00003 -0.00064 -1.01215 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99134 -0.00004 -0.00038 -0.00035 -0.00073 -1.99208 D39 1.99139 0.00004 0.00038 0.00035 0.00073 1.99212 D40 -2.12354 0.00007 0.00025 0.00081 0.00106 -2.12248 D41 2.16828 0.00003 -0.00013 0.00046 0.00032 2.16860 D42 -0.13217 0.00011 0.00063 0.00116 0.00179 -0.13038 D43 2.12357 -0.00007 -0.00025 -0.00081 -0.00105 2.12252 D44 0.13220 -0.00011 -0.00063 -0.00116 -0.00178 0.13042 D45 -2.16825 -0.00003 0.00014 -0.00045 -0.00032 -2.16857 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99136 0.00004 0.00038 0.00035 0.00073 1.99209 D48 -1.99143 -0.00004 -0.00038 -0.00034 -0.00072 -1.99215 D49 2.12350 -0.00007 -0.00025 -0.00080 -0.00105 2.12245 D50 -2.16829 -0.00003 0.00013 -0.00046 -0.00032 -2.16861 D51 0.13211 -0.00011 -0.00063 -0.00115 -0.00177 0.13033 D52 -2.12359 0.00007 0.00025 0.00081 0.00106 -2.12253 D53 -0.13220 0.00011 0.00063 0.00116 0.00178 -0.13042 D54 2.16820 0.00003 -0.00013 0.00046 0.00033 2.16853 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001989 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.616956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.825611 -5.886866 -0.169026 2 6 0 -5.405869 -5.886929 -0.169066 3 6 0 -4.706819 -4.682170 -0.168950 4 6 0 -5.417911 -3.473032 -0.168789 5 6 0 -6.813374 -3.472974 -0.168746 6 6 0 -7.524566 -4.682053 -0.168865 7 6 0 -7.465602 -7.233016 -0.169169 8 6 0 -4.765998 -7.233124 -0.169233 9 1 0 -3.618307 -4.676569 -0.168983 10 1 0 -4.872772 -2.529748 -0.168698 11 1 0 -7.358435 -2.529645 -0.168620 12 1 0 -8.613077 -4.676360 -0.168832 13 1 0 -8.135169 -7.367715 0.705827 14 1 0 -4.096454 -7.367925 0.705751 15 16 0 -6.115913 -8.393007 -0.169369 16 8 0 -6.115973 -9.128659 -1.414778 17 8 0 -6.115904 -9.129019 1.075829 18 1 0 -8.135230 -7.367492 -1.044154 19 1 0 -4.096447 -7.367719 -1.044241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414248 10 H 3.883790 3.399244 2.158809 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161764 2.889797 4.204909 4.828773 15 S 2.604691 2.604724 3.969365 4.969242 4.969223 16 O 3.544673 3.544694 4.827947 5.833172 5.833159 17 O 3.544700 3.544722 4.827987 5.833220 5.833204 18 H 2.161760 3.226028 4.441952 4.828758 4.204868 19 H 3.226029 2.161771 2.889786 4.204910 4.828791 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441938 3.483511 1.109981 2.870049 4.977478 15 S 3.969318 1.779674 1.779775 4.477717 5.993597 16 O 4.827913 2.639413 2.639483 5.254660 6.829634 17 O 4.827949 2.639418 2.639477 5.254699 6.829685 18 H 2.889745 1.109993 3.483571 5.330065 5.900324 19 H 4.441968 3.483547 1.109980 2.870015 4.977471 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869985 0.000000 14 H 5.900339 5.330038 4.038715 0.000000 15 S 5.993570 4.477644 2.427877 2.427930 0.000000 16 O 6.829613 5.254605 3.416876 3.416912 1.446454 17 O 6.829661 5.254638 2.704907 2.704919 1.446454 18 H 4.977422 2.869968 1.749981 4.401578 2.427874 19 H 5.900359 5.330075 4.401592 1.749993 2.427934 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 2.704898 3.416867 0.000000 19 H 2.704939 3.416882 4.038783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543049 -0.000032 1.245636 17 8 0 -2.543408 0.000036 -1.244971 18 1 0 -0.781997 -2.019390 0.875012 19 1 0 -0.781993 2.019393 0.875099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419030584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101644419411 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9970 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 0.000240333 -0.000109331 0.000000045 2 6 -0.000240326 -0.000106623 -0.000000037 3 6 0.000046328 0.000197353 0.000000045 4 6 0.000151082 -0.000122080 -0.000000036 5 6 -0.000151187 -0.000122245 0.000000050 6 6 -0.000045928 0.000198054 -0.000000011 7 6 0.000077474 -0.000156603 -0.000000493 8 6 -0.000109812 -0.000183334 0.000000501 9 1 -0.000045005 -0.000000235 0.000000029 10 1 -0.000034317 -0.000024711 -0.000000006 11 1 0.000034331 -0.000024669 -0.000000026 12 1 0.000044958 -0.000000374 -0.000000012 13 1 0.000041006 0.000084713 -0.000001802 14 1 -0.000039363 0.000084922 -0.000001645 15 16 0.000029836 0.000023517 -0.000000005 16 8 -0.000000173 0.000045860 -0.000007618 17 8 -0.000000577 0.000045977 0.000007696 18 1 0.000040926 0.000084556 0.000002148 19 1 -0.000039587 0.000085250 0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240333 RMS 0.000086012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247807 RMS 0.000046625 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.15D-06 DEPred=-2.62D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-03 DXNew= 1.4270D+00 2.1950D-02 Trust test= 1.20D+00 RLast= 7.32D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05269 0.05688 0.06857 0.07345 0.08041 Eigenvalues --- 0.09067 0.09595 0.09895 0.12367 0.12395 Eigenvalues --- 0.12569 0.13489 0.15398 0.16000 0.16000 Eigenvalues --- 0.16027 0.21707 0.22000 0.22839 0.24110 Eigenvalues --- 0.24665 0.27679 0.33654 0.33690 0.33804 Eigenvalues --- 0.33957 0.34804 0.35316 0.37230 0.37230 Eigenvalues --- 0.37230 0.39066 0.39757 0.40781 0.41936 Eigenvalues --- 0.45824 0.47663 0.49267 0.55598 0.63669 Eigenvalues --- 1.11881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.59948271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25874 -0.20870 -0.10659 0.05654 Iteration 1 RMS(Cart)= 0.00032898 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 -0.00022 -0.00060 -0.00082 2.68210 R2 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R3 2.81671 -0.00009 -0.00004 0.00002 -0.00002 2.81669 R4 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R5 2.81669 -0.00008 -0.00004 0.00003 -0.00001 2.81668 R6 2.65079 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R7 2.05702 -0.00005 0.00005 -0.00013 -0.00008 2.05694 R8 2.63704 0.00005 0.00015 0.00028 0.00044 2.63748 R9 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R10 2.65079 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R11 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R12 2.05702 -0.00004 0.00005 -0.00013 -0.00008 2.05694 R13 2.09758 -0.00004 0.00018 -0.00016 0.00003 2.09761 R14 3.36310 -0.00009 -0.00021 -0.00002 -0.00023 3.36287 R15 2.09758 -0.00004 0.00018 -0.00016 0.00003 2.09761 R16 2.09756 -0.00004 0.00018 -0.00015 0.00003 2.09759 R17 3.36329 -0.00013 -0.00023 -0.00005 -0.00028 3.36301 R18 2.09756 -0.00004 0.00018 -0.00015 0.00003 2.09759 R19 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 R20 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 A1 2.09653 0.00002 0.00002 0.00007 0.00009 2.09661 A2 2.01455 0.00000 -0.00004 0.00002 -0.00002 2.01452 A3 2.17211 -0.00002 0.00002 -0.00009 -0.00006 2.17205 A4 2.09651 0.00002 0.00002 0.00007 0.00009 2.09661 A5 2.01455 0.00000 -0.00004 0.00002 -0.00003 2.01452 A6 2.17212 -0.00002 0.00002 -0.00009 -0.00007 2.17206 A7 2.08421 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A8 2.10171 0.00002 -0.00009 -0.00010 -0.00019 2.10152 A9 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A10 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A11 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A12 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A13 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A14 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A15 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A16 2.08420 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A17 2.10171 0.00002 -0.00009 -0.00010 -0.00019 2.10152 A18 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A19 1.94822 -0.00006 -0.00049 -0.00023 -0.00071 1.94750 A20 1.83696 0.00004 0.00007 0.00008 0.00015 1.83711 A21 1.94821 -0.00006 -0.00049 -0.00023 -0.00071 1.94750 A22 1.95894 0.00003 0.00026 0.00007 0.00032 1.95926 A23 1.81603 0.00002 0.00036 0.00023 0.00059 1.81663 A24 1.95893 0.00003 0.00026 0.00007 0.00032 1.95925 A25 1.94824 -0.00006 -0.00049 -0.00023 -0.00072 1.94752 A26 1.83692 0.00004 0.00007 0.00009 0.00016 1.83708 A27 1.94825 -0.00006 -0.00049 -0.00023 -0.00072 1.94753 A28 1.95890 0.00003 0.00026 0.00007 0.00033 1.95923 A29 1.81608 0.00003 0.00036 0.00022 0.00058 1.81666 A30 1.95890 0.00003 0.00026 0.00007 0.00033 1.95923 A31 1.72181 -0.00008 -0.00006 -0.00020 -0.00026 1.72155 A32 1.90876 0.00001 0.00016 -0.00007 0.00009 1.90885 A33 1.90876 0.00001 0.00016 -0.00007 0.00009 1.90885 A34 1.90874 0.00001 0.00016 -0.00007 0.00010 1.90883 A35 1.90873 0.00001 0.00016 -0.00007 0.00010 1.90883 A36 2.07421 0.00002 -0.00051 0.00038 -0.00013 2.07408 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12945 0.00002 0.00007 0.00000 0.00008 2.12953 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -2.12947 -0.00002 -0.00008 0.00000 -0.00008 -2.12955 D12 -1.01215 0.00002 0.00007 0.00000 0.00008 -1.01207 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.01212 -0.00002 -0.00008 0.00000 -0.00008 1.01204 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12937 -0.00002 -0.00008 -0.00001 -0.00010 -2.12947 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 2.12944 0.00002 0.00008 0.00001 0.00009 2.12953 D22 1.01222 -0.00002 -0.00008 -0.00001 -0.00010 1.01212 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.01215 0.00002 0.00008 0.00001 0.00009 -1.01206 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99208 0.00002 -0.00021 0.00019 -0.00002 -1.99209 D39 1.99212 -0.00002 0.00021 -0.00019 0.00002 1.99214 D40 -2.12248 0.00003 0.00040 0.00019 0.00059 -2.12189 D41 2.16860 0.00005 0.00020 0.00038 0.00058 2.16918 D42 -0.13038 0.00001 0.00061 0.00000 0.00061 -0.12977 D43 2.12252 -0.00003 -0.00040 -0.00019 -0.00059 2.12193 D44 0.13042 -0.00001 -0.00061 0.00001 -0.00060 0.12981 D45 -2.16857 -0.00005 -0.00019 -0.00038 -0.00057 -2.16914 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99209 -0.00002 0.00021 -0.00019 0.00001 1.99210 D48 -1.99215 0.00002 -0.00021 0.00020 -0.00001 -1.99216 D49 2.12245 -0.00003 -0.00040 -0.00018 -0.00059 2.12187 D50 -2.16861 -0.00005 -0.00020 -0.00038 -0.00057 -2.16919 D51 0.13033 -0.00001 -0.00061 0.00001 -0.00060 0.12974 D52 -2.12253 0.00003 0.00040 0.00019 0.00059 -2.12194 D53 -0.13042 0.00001 0.00061 -0.00001 0.00061 -0.12981 D54 2.16853 0.00005 0.00020 0.00038 0.00058 2.16911 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.302649D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1215 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6246 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 105.2499 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.6242 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 112.2387 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0511 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2385 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.626 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 105.2475 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.6267 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 112.2364 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0537 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2368 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.3637 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3627 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3623 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9996 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0085 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0007 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0094 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9917 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9991 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9904 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9999 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0041 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0016 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0081 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9957 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9986 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9921 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1376 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1401 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.6091 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2519 -DE/DX = 0.0001 ! ! D42 D(13,7,15,17) -7.4704 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.6114 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4724 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.2499 -DE/DX = -0.0001 ! ! D46 D(2,8,15,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1381 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1418 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.6077 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2525 -DE/DX = -0.0001 ! ! D51 D(14,8,15,17) 7.4676 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.6122 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4724 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.2477 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.825611 -5.886866 -0.169026 2 6 0 -5.405869 -5.886929 -0.169066 3 6 0 -4.706819 -4.682170 -0.168950 4 6 0 -5.417911 -3.473032 -0.168789 5 6 0 -6.813374 -3.472974 -0.168746 6 6 0 -7.524566 -4.682053 -0.168865 7 6 0 -7.465602 -7.233016 -0.169169 8 6 0 -4.765998 -7.233124 -0.169233 9 1 0 -3.618307 -4.676569 -0.168983 10 1 0 -4.872772 -2.529748 -0.168698 11 1 0 -7.358435 -2.529645 -0.168620 12 1 0 -8.613077 -4.676360 -0.168832 13 1 0 -8.135169 -7.367715 0.705827 14 1 0 -4.096454 -7.367925 0.705751 15 16 0 -6.115913 -8.393007 -0.169369 16 8 0 -6.115973 -9.128659 -1.414778 17 8 0 -6.115904 -9.129019 1.075829 18 1 0 -8.135230 -7.367492 -1.044154 19 1 0 -4.096447 -7.367719 -1.044241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414248 10 H 3.883790 3.399244 2.158809 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161764 2.889797 4.204909 4.828773 15 S 2.604691 2.604724 3.969365 4.969242 4.969223 16 O 3.544673 3.544694 4.827947 5.833172 5.833159 17 O 3.544700 3.544722 4.827987 5.833220 5.833204 18 H 2.161760 3.226028 4.441952 4.828758 4.204868 19 H 3.226029 2.161771 2.889786 4.204910 4.828791 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441938 3.483511 1.109981 2.870049 4.977478 15 S 3.969318 1.779674 1.779775 4.477717 5.993597 16 O 4.827913 2.639413 2.639483 5.254660 6.829634 17 O 4.827949 2.639418 2.639477 5.254699 6.829685 18 H 2.889745 1.109993 3.483571 5.330065 5.900324 19 H 4.441968 3.483547 1.109980 2.870015 4.977471 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869985 0.000000 14 H 5.900339 5.330038 4.038715 0.000000 15 S 5.993570 4.477644 2.427877 2.427930 0.000000 16 O 6.829613 5.254605 3.416876 3.416912 1.446454 17 O 6.829661 5.254638 2.704907 2.704919 1.446454 18 H 4.977422 2.869968 1.749981 4.401578 2.427874 19 H 5.900359 5.330075 4.401592 1.749993 2.427934 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 2.704898 3.416867 0.000000 19 H 2.704939 3.416882 4.038783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543049 -0.000032 1.245636 17 8 0 -2.543408 0.000036 -1.244971 18 1 0 -0.781997 -2.019390 0.875012 19 1 0 -0.781993 2.019393 0.875099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 ********************************************************************** 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 -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796995 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842469 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772902 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555936 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924137 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796995 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227098 15 S 2.444064 16 O -0.924137 17 O -0.924138 18 H 0.227113 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342770 8 C -0.342769 15 S 2.444064 16 O -0.924137 17 O -0.924138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419030584D+02 E-N=-6.097276866862D+02 KE=-3.445552919665D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-6.8256105546,-5.8868661401,-0.1690256476|C,-5.405 8686069,-5.8869294206,-0.169066477|C,-4.7068190153,-4.6821696658,-0.16 89499832|C,-5.4179110229,-3.4730319896,-0.1687894357|C,-6.8133736017,- 3.4729737113,-0.1687464014|C,-7.5245655207,-4.6820531352,-0.1688648449 |C,-7.4656018573,-7.2330160308,-0.169169408|C,-4.7659980543,-7.2331239 935,-0.1692327373|H,-3.6183067688,-4.6765685106,-0.1689829492|H,-4.872 77157,-2.5297482202,-0.1686979382|H,-7.3584351649,-2.5296452659,-0.168 6200545|H,-8.6130767806,-4.6763603501,-0.1688315601|H,-8.1351687612,-7 .3677150718,0.7058266159|H,-4.0964535422,-7.3679248329,0.7057514425|S, -6.1159127983,-8.393007242,-0.1693686331|O,-6.1159729377,-9.1286594923 ,-1.4147778964|O,-6.1159041583,-9.1290186129,1.075828645|H,-8.13523020 59,-7.3674919681,-1.0441542195|H,-4.0964468184,-7.3677187663,-1.044241 2674||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016444|RMSD=5.170e-009 |RMSF=8.601e-005|Dipole=-0.0000604,2.1954187,0.0002954|PG=C01 [X(C8H8O 2S1)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:42:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.8256105546,-5.8868661401,-0.1690256476 C,0,-5.4058686069,-5.8869294206,-0.169066477 C,0,-4.7068190153,-4.6821696658,-0.1689499832 C,0,-5.4179110229,-3.4730319896,-0.1687894357 C,0,-6.8133736017,-3.4729737113,-0.1687464014 C,0,-7.5245655207,-4.6820531352,-0.1688648449 C,0,-7.4656018573,-7.2330160308,-0.169169408 C,0,-4.7659980543,-7.2331239935,-0.1692327373 H,0,-3.6183067688,-4.6765685106,-0.1689829492 H,0,-4.87277157,-2.5297482202,-0.1686979382 H,0,-7.3584351649,-2.5296452659,-0.1686200545 H,0,-8.6130767806,-4.6763603501,-0.1688315601 H,0,-8.1351687612,-7.3677150718,0.7058266159 H,0,-4.0964535422,-7.3679248329,0.7057514425 S,0,-6.1159127983,-8.393007242,-0.1693686331 O,0,-6.1159729377,-9.1286594923,-1.4147778964 O,0,-6.1159041583,-9.1290186129,1.075828645 H,0,-8.1352302059,-7.3674919681,-1.0441542195 H,0,-4.0964468184,-7.3677187663,-1.0442412674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7798 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1215 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4251 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4163 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4188 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4621 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5159 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4621 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5159 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.416 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4192 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.6246 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2499 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.6242 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2387 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0511 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2385 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.626 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2475 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.6267 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2364 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0537 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2368 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6525 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3637 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.364 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3627 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3623 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0085 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0094 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9917 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9991 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9904 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0041 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0016 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0081 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9957 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9986 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9921 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0014 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1376 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1401 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.6091 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.2519 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4704 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.6114 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.4724 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.2499 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0017 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1381 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1418 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.6077 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2525 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4676 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.6122 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.4724 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.2477 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 -6.825611 -5.886866 -0.169026 2 6 0 -5.405869 -5.886929 -0.169066 3 6 0 -4.706819 -4.682170 -0.168950 4 6 0 -5.417911 -3.473032 -0.168789 5 6 0 -6.813374 -3.472974 -0.168746 6 6 0 -7.524566 -4.682053 -0.168865 7 6 0 -7.465602 -7.233016 -0.169169 8 6 0 -4.765998 -7.233124 -0.169233 9 1 0 -3.618307 -4.676569 -0.168983 10 1 0 -4.872772 -2.529748 -0.168698 11 1 0 -7.358435 -2.529645 -0.168620 12 1 0 -8.613077 -4.676360 -0.168832 13 1 0 -8.135169 -7.367715 0.705827 14 1 0 -4.096454 -7.367925 0.705751 15 16 0 -6.115913 -8.393007 -0.169369 16 8 0 -6.115973 -9.128659 -1.414778 17 8 0 -6.115904 -9.129019 1.075829 18 1 0 -8.135230 -7.367492 -1.044154 19 1 0 -4.096447 -7.367719 -1.044241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414248 10 H 3.883790 3.399244 2.158809 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161764 2.889797 4.204909 4.828773 15 S 2.604691 2.604724 3.969365 4.969242 4.969223 16 O 3.544673 3.544694 4.827947 5.833172 5.833159 17 O 3.544700 3.544722 4.827987 5.833220 5.833204 18 H 2.161760 3.226028 4.441952 4.828758 4.204868 19 H 3.226029 2.161771 2.889786 4.204910 4.828791 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441938 3.483511 1.109981 2.870049 4.977478 15 S 3.969318 1.779674 1.779775 4.477717 5.993597 16 O 4.827913 2.639413 2.639483 5.254660 6.829634 17 O 4.827949 2.639418 2.639477 5.254699 6.829685 18 H 2.889745 1.109993 3.483571 5.330065 5.900324 19 H 4.441968 3.483547 1.109980 2.870015 4.977471 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869985 0.000000 14 H 5.900339 5.330038 4.038715 0.000000 15 S 5.993570 4.477644 2.427877 2.427930 0.000000 16 O 6.829613 5.254605 3.416876 3.416912 1.446454 17 O 6.829661 5.254638 2.704907 2.704919 1.446454 18 H 4.977422 2.869968 1.749981 4.401578 2.427874 19 H 5.900359 5.330075 4.401592 1.749993 2.427934 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 2.704898 3.416867 0.000000 19 H 2.704939 3.416882 4.038783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543049 -0.000032 1.245636 17 8 0 -2.543408 0.000036 -1.244971 18 1 0 -0.781997 -2.019390 0.875012 19 1 0 -0.781993 2.019393 0.875099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419030584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optmin_chel_xyleneSO2.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) = -0.101644419409 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 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 -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796995 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842469 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772902 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555936 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924137 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796995 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227098 15 S 2.444064 16 O -0.924137 17 O -0.924138 18 H 0.227113 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342770 8 C -0.342769 15 S 2.444064 16 O -0.924137 17 O -0.924138 APT charges: 1 1 C 0.135286 2 C 0.135287 3 C -0.190288 4 C -0.187294 5 C -0.187323 6 C -0.190270 7 C -1.152421 8 C -1.152339 9 H 0.187801 10 H 0.190333 11 H 0.190333 12 H 0.187798 13 H 0.271812 14 H 0.271790 15 S 3.461213 16 O -1.257620 17 O -1.257619 18 H 0.271814 19 H 0.271793 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135286 2 C 0.135287 3 C -0.002486 4 C 0.003039 5 C 0.003010 6 C -0.002472 7 C -0.608796 8 C -0.608756 15 S 3.461213 16 O -1.257620 17 O -1.257619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419030584D+02 E-N=-6.097276867017D+02 KE=-3.445552919178D+01 Exact polarizability: 112.898 0.001 89.476 -0.008 0.001 42.426 Approx polarizability: 83.539 0.001 79.048 -0.005 0.001 32.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1339 -0.0331 -0.0094 3.3873 5.2027 7.3997 Low frequencies --- 51.9491 127.9481 230.8943 Diagonal vibrational polarizability: 47.8053669 41.0322363 107.6684750 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.9488 127.9480 230.8943 Red. masses -- 5.0515 3.8516 3.5094 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7773 0.0000 12.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4757 298.7534 299.3518 Red. masses -- 3.2576 10.8253 5.8792 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0901 20.9586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 19 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.0295 403.9690 450.0478 Red. masses -- 2.6802 2.5567 6.7343 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9628 14.1946 151.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 -0.01 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.2795 495.9049 535.1535 Red. masses -- 2.3522 12.6060 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6558 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9213 638.1502 796.7934 Red. masses -- 6.5186 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0120 0.0000 43.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.5919 824.5891 849.8785 Red. masses -- 4.5387 5.8586 6.3809 Frc consts -- 1.7012 2.3471 2.7155 IR Inten -- 38.4723 12.0195 198.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.7848 884.6584 900.2488 Red. masses -- 1.4871 2.9424 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6397 61.7116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.3873 956.6089 983.7608 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9400 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.5076 1035.9845 1052.3208 Red. masses -- 15.6369 1.2138 1.1911 Frc consts -- 9.7458 0.7676 0.7771 IR Inten -- 439.1692 93.2231 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 -0.11 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.5713 1136.7773 1146.3788 Red. masses -- 3.4614 1.4848 1.5253 Frc consts -- 2.3637 1.1305 1.1811 IR Inten -- 76.2369 15.7716 7.7189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.48 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.32 0.00 -0.11 0.39 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.39 0.00 0.27 0.48 0.00 12 1 -0.48 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 -0.01 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 -0.01 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.6364 1204.2379 1209.0689 Red. masses -- 6.3940 1.1299 1.1619 Frc consts -- 5.2957 0.9654 1.0007 IR Inten -- 627.6712 131.4960 29.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 19 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.1737 1232.5642 1246.1563 Red. masses -- 1.1983 1.2307 1.3671 Frc consts -- 1.0494 1.1016 1.2508 IR Inten -- 55.0238 116.5733 295.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.04 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.20 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.04 0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 -0.40 -0.09 0.15 14 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 -0.40 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 -0.40 -0.09 -0.15 19 1 0.40 -0.14 0.18 0.14 -0.15 0.16 -0.40 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.1490 1288.7165 1374.6553 Red. masses -- 1.9373 1.5775 3.9632 Frc consts -- 1.8011 1.5436 4.4125 IR Inten -- 51.8776 0.2370 57.7252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.02 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.02 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1497.8049 1518.6018 1642.2199 Red. masses -- 5.1410 5.6006 10.3244 Frc consts -- 6.7953 7.6098 16.4050 IR Inten -- 6.1573 78.3307 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.4506 2657.5047 2658.8073 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4331 4.5107 4.5205 IR Inten -- 2.6808 0.0425 326.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.37 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.37 19 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2739.9343 2745.2823 2746.9813 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6766 4.7530 IR Inten -- 265.5102 24.1816 4.6921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 49 50 51 A A A Frequencies -- 2753.5856 2758.0186 2767.3007 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3101 331.7622 82.0363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.080452670.551963008.27350 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52736 0.67579 0.59993 Zero-point vibrational energy 357590.8 (Joules/Mol) 85.46626 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.74 184.09 332.20 379.08 429.84 (Kelvin) 430.70 467.64 581.22 647.52 655.04 713.50 769.97 844.45 918.15 1146.41 1147.56 1186.40 1222.78 1258.62 1272.82 1295.26 1314.16 1376.35 1415.41 1479.79 1490.55 1514.05 1548.94 1635.57 1649.38 1705.86 1732.63 1739.58 1754.12 1773.38 1792.94 1807.32 1854.17 1977.82 2155.00 2184.93 2362.79 2389.02 3823.55 3825.43 3942.15 3949.84 3952.29 3961.79 3968.17 3981.52 Zero-point correction= 0.136199 (Hartree/Particle) Thermal correction to Energy= 0.145229 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= 0.000005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.032 22.315 Vibration 1 0.596 1.977 4.742 Vibration 2 0.611 1.925 2.977 Vibration 3 0.653 1.794 1.872 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175662D-46 -46.755322 -107.658108 Total V=0 0.779485D+16 15.891808 36.592239 Vib (Bot) 0.239323D-60 -60.621016 -139.585047 Vib (Bot) 1 0.397859D+01 0.599730 1.380928 Vib (Bot) 2 0.159416D+01 0.202532 0.466347 Vib (Bot) 3 0.852690D+00 -0.069209 -0.159359 Vib (Bot) 4 0.735923D+00 -0.133167 -0.306629 Vib (Bot) 5 0.637014D+00 -0.195851 -0.450964 Vib (Bot) 6 0.635527D+00 -0.196866 -0.453301 Vib (Bot) 7 0.576607D+00 -0.239120 -0.550595 Vib (Bot) 8 0.439927D+00 -0.356619 -0.821145 Vib (Bot) 9 0.381028D+00 -0.419043 -0.964883 Vib (Bot) 10 0.375045D+00 -0.425916 -0.980708 Vib (Bot) 11 0.332623D+00 -0.478047 -1.100745 Vib (Bot) 12 0.297410D+00 -0.526644 -1.212643 Vib (Bot) 13 0.257828D+00 -0.588670 -1.355464 Vib (V=0) 0.106198D+03 2.026114 4.665301 Vib (V=0) 1 0.450989D+01 0.654166 1.506272 Vib (V=0) 2 0.217073D+01 0.336606 0.775064 Vib (V=0) 3 0.148847D+01 0.172741 0.397751 Vib (V=0) 4 0.138971D+01 0.142924 0.329095 Vib (V=0) 5 0.130981D+01 0.117207 0.269879 Vib (V=0) 6 0.130864D+01 0.116819 0.268986 Vib (V=0) 7 0.126320D+01 0.101472 0.233649 Vib (V=0) 8 0.116599D+01 0.066693 0.153566 Vib (V=0) 9 0.112864D+01 0.052554 0.121009 Vib (V=0) 10 0.112503D+01 0.051163 0.117807 Vib (V=0) 11 0.110053D+01 0.041603 0.095793 Vib (V=0) 12 0.108177D+01 0.034134 0.078596 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857391D+06 5.933179 13.661650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240333 -0.000109331 0.000000046 2 6 -0.000240325 -0.000106622 -0.000000037 3 6 0.000046328 0.000197353 0.000000044 4 6 0.000151082 -0.000122080 -0.000000036 5 6 -0.000151187 -0.000122245 0.000000050 6 6 -0.000045927 0.000198054 -0.000000011 7 6 0.000077475 -0.000156603 -0.000000492 8 6 -0.000109814 -0.000183335 0.000000501 9 1 -0.000045005 -0.000000235 0.000000029 10 1 -0.000034317 -0.000024711 -0.000000006 11 1 0.000034331 -0.000024669 -0.000000026 12 1 0.000044958 -0.000000373 -0.000000011 13 1 0.000041007 0.000084713 -0.000001802 14 1 -0.000039363 0.000084922 -0.000001645 15 16 0.000029837 0.000023518 -0.000000005 16 8 -0.000000173 0.000045860 -0.000007616 17 8 -0.000000578 0.000045977 0.000007694 18 1 0.000040926 0.000084556 0.000002148 19 1 -0.000039587 0.000085250 0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240333 RMS 0.000086012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247807 RMS 0.000046625 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01597 0.02132 0.02616 0.02739 0.02784 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05140 Eigenvalues --- 0.05979 0.06199 0.06596 0.07698 0.07735 Eigenvalues --- 0.08942 0.09139 0.10738 0.10892 0.10959 Eigenvalues --- 0.10968 0.14914 0.15374 0.15460 0.16229 Eigenvalues --- 0.16730 0.21584 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28304 0.28525 0.36952 0.39074 0.46340 Eigenvalues --- 0.46667 0.51548 0.52341 0.53816 0.54535 Eigenvalues --- 0.68753 Angle between quadratic step and forces= 41.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039706 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 0.00000 -0.00105 -0.00105 2.68187 R2 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R3 2.81671 -0.00009 0.00000 0.00003 0.00003 2.81674 R4 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R5 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R6 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R7 2.05702 -0.00005 0.00000 -0.00019 -0.00019 2.05683 R8 2.63704 0.00005 0.00000 0.00062 0.00062 2.63767 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05702 -0.00004 0.00000 -0.00019 -0.00019 2.05683 R13 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R14 3.36310 -0.00009 0.00000 -0.00031 -0.00031 3.36278 R15 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R16 2.09756 -0.00004 0.00000 -0.00009 -0.00009 2.09747 R17 3.36329 -0.00013 0.00000 -0.00050 -0.00050 3.36278 R18 2.09756 -0.00004 0.00000 -0.00009 -0.00009 2.09747 R19 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 A1 2.09653 0.00002 0.00000 0.00017 0.00017 2.09669 A2 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A3 2.17211 -0.00002 0.00000 -0.00014 -0.00014 2.17197 A4 2.09651 0.00002 0.00000 0.00018 0.00018 2.09669 A5 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A6 2.17212 -0.00002 0.00000 -0.00015 -0.00015 2.17197 A7 2.08421 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A8 2.10171 0.00002 0.00000 -0.00012 -0.00012 2.10158 A9 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A10 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A11 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A12 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A13 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A14 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A15 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A16 2.08420 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A17 2.10171 0.00002 0.00000 -0.00013 -0.00013 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 1.94822 -0.00006 0.00000 -0.00090 -0.00090 1.94732 A20 1.83696 0.00004 0.00000 0.00012 0.00012 1.83707 A21 1.94821 -0.00006 0.00000 -0.00089 -0.00089 1.94732 A22 1.95894 0.00003 0.00000 0.00046 0.00046 1.95940 A23 1.81603 0.00002 0.00000 0.00070 0.00070 1.81673 A24 1.95893 0.00003 0.00000 0.00046 0.00046 1.95940 A25 1.94824 -0.00006 0.00000 -0.00092 -0.00092 1.94732 A26 1.83692 0.00004 0.00000 0.00016 0.00016 1.83707 A27 1.94825 -0.00006 0.00000 -0.00093 -0.00093 1.94732 A28 1.95890 0.00003 0.00000 0.00050 0.00050 1.95940 A29 1.81608 0.00003 0.00000 0.00066 0.00066 1.81673 A30 1.95890 0.00003 0.00000 0.00049 0.00049 1.95940 A31 1.72181 -0.00008 0.00000 -0.00023 -0.00023 1.72158 A32 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A33 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A34 1.90874 0.00001 0.00000 -0.00007 -0.00007 1.90867 A35 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A36 2.07421 0.00002 0.00000 0.00042 0.00042 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.12945 0.00002 0.00000 0.00014 0.00014 2.12959 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -2.12947 -0.00002 0.00000 -0.00012 -0.00012 -2.12959 D12 -1.01215 0.00002 0.00000 0.00014 0.00014 -1.01201 D13 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D14 1.01212 -0.00002 0.00000 -0.00012 -0.00012 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.12937 -0.00002 0.00000 -0.00021 -0.00021 -2.12959 D20 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D21 2.12944 0.00002 0.00000 0.00014 0.00014 2.12959 D22 1.01222 -0.00002 0.00000 -0.00021 -0.00021 1.01201 D23 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D24 -1.01215 0.00002 0.00000 0.00015 0.00015 -1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -1.99208 0.00002 0.00000 0.00018 0.00018 -1.99189 D39 1.99212 -0.00002 0.00000 -0.00023 -0.00023 1.99189 D40 -2.12248 0.00003 0.00000 0.00073 0.00073 -2.12175 D41 2.16860 0.00005 0.00000 0.00094 0.00094 2.16954 D42 -0.13038 0.00001 0.00000 0.00053 0.00053 -0.12985 D43 2.12252 -0.00003 0.00000 -0.00077 -0.00077 2.12175 D44 0.13042 -0.00001 0.00000 -0.00056 -0.00056 0.12985 D45 -2.16857 -0.00005 0.00000 -0.00097 -0.00097 -2.16954 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 1.99209 -0.00002 0.00000 -0.00019 -0.00019 1.99189 D48 -1.99215 0.00002 0.00000 0.00026 0.00026 -1.99189 D49 2.12245 -0.00003 0.00000 -0.00071 -0.00071 2.12175 D50 -2.16861 -0.00005 0.00000 -0.00093 -0.00093 -2.16954 D51 0.13033 -0.00001 0.00000 -0.00048 -0.00048 0.12985 D52 -2.12253 0.00003 0.00000 0.00079 0.00079 -2.12175 D53 -0.13042 0.00001 0.00000 0.00056 0.00056 -0.12985 D54 2.16853 0.00005 0.00000 0.00101 0.00101 2.16954 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001462 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-7.824552D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,18) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1215 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6246 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 105.2499 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.6242 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 112.2387 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0511 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2385 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.626 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 105.2475 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.6267 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 112.2364 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0537 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2368 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.3637 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3627 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3623 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0085 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0007 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0094 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9917 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0009 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9904 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0001 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0041 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0016 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0081 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9957 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0014 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9921 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0001 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1376 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1401 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.6091 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2519 -DE/DX = 0.0001 ! ! D42 D(13,7,15,17) -7.4704 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.6114 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4724 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.2499 -DE/DX = -0.0001 ! ! D46 D(2,8,15,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1381 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1418 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.6077 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2525 -DE/DX = -0.0001 ! ! D51 D(14,8,15,17) 7.4676 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.6122 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4724 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:42:50 2017.