Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12220. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_cheletro pic_pre_ts_pm6.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # freq=modredundant rpm6 geom=connectivity int=grid=ultrafine ------------------------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=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; -------------------------- ex3 cheletropic pre ts pm6 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99949 -0.72581 -0.00016 C 0.99951 0.69394 -0.00012 C 2.20431 1.39292 -0.00024 C 3.41341 0.68176 -0.0004 C 3.41339 -0.71371 -0.00044 C 2.20427 -1.42483 -0.00032 C -0.34669 -1.36572 -0.00002 C -0.34665 1.33388 0.00005 H 2.20997 2.48143 -0.0002 H 4.35672 1.22684 -0.00049 H 4.35668 -1.25882 -0.00057 H 2.2099 -2.51334 -0.00035 H -0.48143 -2.03528 -0.87501 H -0.48141 2.00344 -0.87494 S -2.10819 0.01594 0.00027 O -2.84384 0.01592 1.24568 O -2.8442 0.01599 -1.24493 H -0.4812 2.00344 0.87506 H -0.48121 -2.03534 0.87497 Add virtual bond connecting atoms S15 and C7 Dist= 4.23D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.16D+00. The following ModRedundant input section has been read: B 7 15 F B 8 15 F 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) 2.2387 frozen, calculate D2E/DX2 analyt! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R18 R(8,18) 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) 115.4249 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.453 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1214 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4252 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) 120.462 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) 111.6245 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 116.4663 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.6242 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 106.0736 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.051 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 106.073 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.6259 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 117.7711 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.6267 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 105.3213 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0536 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 105.3209 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 74.9126 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.5955 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5958 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 114.0367 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 114.0365 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8436 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9997 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) 0.0 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) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0086 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.001 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0094 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9917 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9988 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9903 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9997 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0042 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0019 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0082 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9957 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9982 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.992 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) 180.0 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) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0015 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -110.0337 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 110.0365 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -124.8787 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 125.086 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -14.8438 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 124.8808 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 14.8455 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -125.0843 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0018 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 109.4915 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -109.4954 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 125.1777 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -125.329 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 15.6841 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -125.1821 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -15.6888 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 125.3243 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999493 -0.725806 -0.000161 2 6 0 0.999510 0.693937 -0.000120 3 6 0 2.204310 1.392918 -0.000236 4 6 0 3.413407 0.681757 -0.000397 5 6 0 3.413386 -0.713707 -0.000440 6 6 0 2.204266 -1.424830 -0.000321 7 6 0 -0.346694 -1.365720 -0.000017 8 6 0 -0.346648 1.333884 0.000047 9 1 0 2.209973 2.481430 -0.000203 10 1 0 4.356722 1.226843 -0.000488 11 1 0 4.356683 -1.258822 -0.000566 12 1 0 2.209896 -2.513341 -0.000355 13 1 0 -0.481431 -2.035280 -0.875013 14 1 0 -0.481410 2.003437 -0.874938 15 16 0 -2.108186 0.015937 0.000270 16 8 0 -2.843838 0.015919 1.245680 17 8 0 -2.844197 0.015987 -1.244927 18 1 0 -0.481204 2.003443 0.875055 19 1 0 -0.481208 -2.035341 0.874968 --------------------------------------------------------------------- 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 2.413928 1.402735 0.000000 5 C 2.413923 2.794326 2.428936 1.395463 0.000000 6 C 1.392879 2.437336 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 3.414249 10 H 3.883789 3.399244 2.158809 1.089478 2.157687 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161763 2.889797 4.204909 4.828773 15 S 3.194973 3.180795 4.526997 5.561592 5.569572 16 O 4.107732 4.096712 5.378869 6.414761 6.421683 17 O 4.107755 4.096736 5.378905 6.414804 6.421724 18 H 3.226029 2.161770 2.889786 4.204910 4.828791 19 H 2.161760 3.226028 4.441952 4.828758 4.204868 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757347 2.699603 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415323 5.370614 4.704588 2.486467 0.000000 11 H 2.158809 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619204 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441939 3.483511 1.109982 2.870049 4.977478 15 S 4.546762 2.238711 2.200000 4.972439 6.577334 16 O 5.395519 3.113906 3.086193 5.759511 7.407249 17 O 5.395551 3.113910 3.086189 5.759547 7.407296 18 H 4.441968 3.483547 1.109979 2.870014 4.977470 19 H 2.889745 1.109993 3.483571 5.330065 5.900324 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900339 5.330037 4.038716 0.000000 15 S 6.589350 5.004306 2.760423 2.713401 0.000000 16 O 7.417924 5.787053 3.779645 3.745439 1.446454 17 O 7.417968 5.787081 3.150745 3.109600 1.446454 18 H 5.900358 5.330074 4.401592 1.749993 2.713393 19 H 4.977422 2.869968 1.749981 4.401578 2.760415 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.109607 3.745403 0.000000 19 H 3.150732 3.779632 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 -0.922519 0.714975 -0.000149 2 6 0 -0.912535 -0.704732 -0.000108 3 6 0 -2.112381 -1.412183 -0.000224 4 6 0 -3.326458 -0.709557 -0.000385 5 6 0 -3.336267 0.685872 -0.000428 6 6 0 -2.132186 1.405495 -0.000309 7 6 0 0.419127 1.364356 -0.000005 8 6 0 0.438098 -1.335181 0.000059 9 1 0 -2.110376 -2.500708 -0.000191 10 1 0 -4.265910 -1.261274 -0.000476 11 1 0 -4.283380 1.224328 -0.000554 12 1 0 -2.145484 2.493939 -0.000343 13 1 0 0.549144 2.034848 -0.875001 14 1 0 0.577573 -2.003768 -0.874926 15 16 0 2.190308 -0.004858 0.000282 16 8 0 2.925942 0.000343 1.245692 17 8 0 2.926301 0.000277 -1.244915 18 1 0 0.577367 -2.003775 0.875067 19 1 0 0.548921 2.034908 0.874980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273064 0.5459725 0.4953601 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 329.0149463706 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) = 0.198410593317E-01 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0006 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=2.97D-01 Max=4.18D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=5.51D-02 Max=7.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.14D-02 Max=1.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.89D-03 Max=2.90D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.62D-04 Max=6.70D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.57D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=5.24D-05 Max=5.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=1.53D-05 Max=1.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.62D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.61D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.66D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=4.05D-08 Max=5.61D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=8.05D-09 Max=7.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 110.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17941 -1.10124 -1.08549 -0.99479 -0.97500 Alpha occ. eigenvalues -- -0.87683 -0.85750 -0.77602 -0.74584 -0.72900 Alpha occ. eigenvalues -- -0.62615 -0.58402 -0.57908 -0.57209 -0.55006 Alpha occ. eigenvalues -- -0.54864 -0.53984 -0.51990 -0.51912 -0.51107 Alpha occ. eigenvalues -- -0.46503 -0.45636 -0.45461 -0.44832 -0.44601 Alpha occ. eigenvalues -- -0.41788 -0.35789 -0.34990 -0.34228 Alpha virt. eigenvalues -- -0.06189 0.00759 0.01044 0.01830 0.07996 Alpha virt. eigenvalues -- 0.09012 0.09307 0.13779 0.14244 0.17265 Alpha virt. eigenvalues -- 0.17417 0.17900 0.18164 0.18833 0.18984 Alpha virt. eigenvalues -- 0.19258 0.20434 0.21130 0.21796 0.22102 Alpha virt. eigenvalues -- 0.22298 0.22558 0.22997 0.24609 0.24958 Alpha virt. eigenvalues -- 0.25326 0.27279 0.29596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143599 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.187813 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 4.593694 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.588837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848011 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853714 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847365 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 0.832763 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831558 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.013377 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.762146 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.762146 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831560 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 0.832764 Mulliken charges: 1 1 C 0.056671 2 C 0.051106 3 C -0.184408 4 C -0.143599 5 C -0.140021 6 C -0.187813 7 C -0.593694 8 C -0.588837 9 H 0.151989 10 H 0.146286 11 H 0.146000 12 H 0.152635 13 H 0.167237 14 H 0.168442 15 S 1.986623 16 O -0.762146 17 O -0.762146 18 H 0.168440 19 H 0.167236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056671 2 C 0.051106 3 C -0.032418 4 C 0.002687 5 C 0.005979 6 C -0.035179 7 C -0.259221 8 C -0.251954 15 S 1.986623 16 O -0.762146 17 O -0.762146 APT charges: 1 1 C 0.032585 2 C 0.023331 3 C -0.158798 4 C -0.219191 5 C -0.207543 6 C -0.171325 7 C -0.530894 8 C -0.533255 9 H 0.181198 10 H 0.188038 11 H 0.187507 12 H 0.183035 13 H 0.134083 14 H 0.138144 15 S 2.922869 16 O -1.221052 17 O -1.221052 18 H 0.138147 19 H 0.134086 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032585 2 C 0.023331 3 C 0.022400 4 C -0.031152 5 C -0.020036 6 C 0.011710 7 C -0.262725 8 C -0.256964 15 S 2.922869 16 O -1.221052 17 O -1.221052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0332 Y= -0.1263 Z= -0.0004 Tot= 3.0358 N-N= 3.290149463706D+02 E-N=-5.867356614248D+02 KE=-3.403583363602D+01 Exact polarizability: 174.167 -1.336 108.563 0.015 -0.002 49.011 Approx polarizability: 118.062 -0.906 93.841 0.009 -0.001 40.265 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 --- -158.1200 -0.0146 -0.0091 -0.0049 43.2949 53.3546 Low frequencies --- 76.2905 145.5141 146.8495 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.2604138 47.7277115 29.4511241 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 -- -158.0979 133.3671 138.5763 Red. masses -- 12.7032 5.5050 5.9827 Frc consts -- 0.1871 0.0577 0.0677 IR Inten -- 6.2454 4.2287 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 0.00 0.00 0.00 -0.14 0.00 0.00 -0.06 2 6 0.16 -0.01 0.00 0.00 0.00 -0.14 0.00 0.00 0.06 3 6 0.17 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.25 4 6 0.17 0.01 0.00 0.00 0.00 0.21 0.00 0.00 0.15 5 6 0.19 0.01 0.00 0.00 0.00 0.20 0.00 0.00 -0.16 6 6 0.20 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.25 7 6 0.32 -0.18 0.00 0.00 0.00 -0.21 0.00 0.00 0.04 8 6 0.27 0.12 0.00 0.00 0.00 -0.22 0.00 0.00 -0.04 9 1 0.15 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.44 10 1 0.16 0.02 0.00 0.00 0.00 0.35 0.00 0.00 0.30 11 1 0.20 0.02 0.00 0.00 0.00 0.35 0.00 0.00 -0.31 12 1 0.21 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 13 1 0.19 -0.06 0.04 0.02 -0.10 -0.28 0.05 0.05 0.09 14 1 0.15 0.00 0.04 0.01 0.11 -0.30 -0.05 0.05 -0.09 15 16 -0.38 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.29 0.02 -0.04 -0.23 0.00 0.13 0.00 -0.32 0.00 17 8 -0.29 0.02 0.04 0.23 0.00 0.13 0.00 0.32 0.00 18 1 0.15 0.00 -0.04 -0.01 -0.11 -0.30 0.05 -0.05 -0.09 19 1 0.19 -0.06 -0.04 -0.02 0.10 -0.28 -0.05 -0.05 0.09 4 5 6 A A A Frequencies -- 150.5760 225.2588 247.2084 Red. masses -- 6.4947 2.9254 4.3346 Frc consts -- 0.0868 0.0875 0.1561 IR Inten -- 0.0896 0.0580 13.4435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.19 2 6 0.10 0.19 0.00 0.00 0.00 -0.01 0.00 0.00 0.20 3 6 0.19 0.04 0.00 0.00 0.00 0.09 0.00 0.00 0.18 4 6 0.11 -0.11 0.00 0.00 0.00 0.07 0.00 0.00 -0.17 5 6 -0.07 -0.12 0.00 0.00 0.00 -0.10 0.00 0.00 -0.16 6 6 -0.16 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 0.19 7 6 -0.13 0.25 0.00 0.00 0.00 0.21 0.00 0.00 -0.06 8 6 0.16 0.25 0.00 0.00 0.00 -0.22 0.00 0.00 -0.03 9 1 0.32 0.04 0.00 0.00 0.00 0.17 0.00 0.00 0.31 10 1 0.18 -0.24 0.00 0.00 0.00 0.16 0.00 0.00 -0.44 11 1 -0.14 -0.24 0.00 0.00 0.00 -0.21 0.00 0.00 -0.41 12 1 -0.30 0.04 0.00 0.00 0.00 -0.13 0.00 0.00 0.33 13 1 -0.08 0.20 -0.01 0.02 0.19 0.36 -0.12 -0.11 -0.17 14 1 0.08 0.19 0.01 -0.04 0.22 -0.39 -0.12 0.08 -0.10 15 16 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 16 8 -0.02 -0.21 0.00 0.00 0.14 0.00 -0.17 -0.01 -0.01 17 8 -0.02 -0.21 0.00 0.00 -0.14 0.00 0.17 0.01 -0.01 18 1 0.08 0.19 -0.01 0.04 -0.22 -0.39 0.12 -0.08 -0.10 19 1 -0.08 0.20 0.01 -0.03 -0.19 0.36 0.12 0.11 -0.17 7 8 9 A A A Frequencies -- 290.0477 399.7721 406.6676 Red. masses -- 2.7024 12.8817 2.4352 Frc consts -- 0.1340 1.2130 0.2373 IR Inten -- 2.4320 100.4593 11.6033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.03 0.00 0.00 0.00 0.20 2 6 0.00 0.00 0.00 0.11 0.02 0.00 0.00 0.00 0.20 3 6 0.00 0.00 0.07 0.12 0.01 0.00 0.00 0.00 -0.15 4 6 0.00 0.00 -0.04 0.14 0.01 0.00 0.00 0.00 0.04 5 6 0.00 0.00 -0.03 0.11 0.01 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.08 0.07 0.03 0.00 0.00 0.00 -0.15 7 6 0.00 0.00 -0.15 -0.13 0.24 0.00 0.00 0.00 -0.03 8 6 0.00 0.00 -0.14 -0.09 -0.28 0.00 0.00 0.00 -0.02 9 1 0.00 0.00 0.15 0.13 0.01 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 -0.12 0.14 0.01 0.00 0.00 0.00 0.08 11 1 0.00 0.00 -0.11 0.09 -0.02 0.00 0.00 0.00 0.10 12 1 0.00 0.00 0.16 0.08 0.03 0.00 0.00 0.00 -0.53 13 1 0.02 -0.27 -0.36 -0.03 0.16 -0.02 -0.10 -0.17 -0.18 14 1 0.02 0.28 -0.35 -0.06 -0.22 -0.03 -0.10 0.18 -0.18 15 16 0.00 0.00 0.10 0.22 -0.11 0.00 0.00 0.00 0.00 16 8 0.15 0.00 0.02 -0.37 0.09 0.32 -0.01 0.00 0.00 17 8 -0.15 0.00 0.02 -0.37 0.09 -0.32 0.01 0.00 0.00 18 1 -0.02 -0.28 -0.35 -0.06 -0.22 0.03 0.10 -0.18 -0.18 19 1 -0.02 0.27 -0.36 -0.03 0.16 0.02 0.10 0.17 -0.18 10 11 12 A A A Frequencies -- 407.7118 451.8810 462.1875 Red. masses -- 10.6522 5.3454 2.3145 Frc consts -- 1.0433 0.6431 0.2913 IR Inten -- 208.6974 24.7698 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.19 0.00 0.11 0.20 0.00 0.00 0.00 -0.13 2 6 -0.05 -0.19 0.00 -0.12 0.19 0.00 0.00 0.00 0.12 3 6 -0.12 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 0.10 4 6 -0.05 0.03 0.00 -0.06 -0.18 0.00 0.00 0.00 -0.19 5 6 0.10 0.04 0.00 0.05 -0.18 0.00 0.00 0.00 0.18 6 6 0.16 -0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.09 7 6 -0.07 0.15 0.00 0.31 -0.04 0.00 0.00 0.00 0.01 8 6 0.02 0.05 0.00 -0.30 -0.03 0.00 0.00 0.00 -0.01 9 1 -0.22 -0.10 0.00 0.23 -0.01 0.00 0.00 0.00 0.22 10 1 -0.12 0.15 0.00 -0.04 -0.20 0.00 0.00 0.00 -0.54 11 1 0.16 0.15 0.00 0.03 -0.19 0.00 0.00 0.00 0.54 12 1 0.27 -0.09 0.00 -0.24 -0.02 0.00 0.00 0.00 -0.21 13 1 -0.21 0.17 -0.01 0.34 -0.02 0.00 0.07 0.16 0.15 14 1 0.20 0.10 0.00 -0.31 0.00 -0.01 -0.07 0.15 -0.14 15 16 0.05 0.38 0.00 0.02 0.08 0.00 0.00 0.00 0.00 16 8 -0.08 -0.30 0.08 -0.02 -0.04 0.03 0.00 0.00 0.00 17 8 -0.08 -0.30 -0.08 -0.02 -0.04 -0.03 0.00 0.00 0.00 18 1 0.20 0.10 0.00 -0.31 0.00 0.01 0.07 -0.15 -0.14 19 1 -0.21 0.17 0.01 0.34 -0.02 0.00 -0.07 -0.16 0.15 13 14 15 A A A Frequencies -- 498.1925 571.3174 576.2965 Red. masses -- 6.2131 6.4682 6.0856 Frc consts -- 0.9086 1.2439 1.1908 IR Inten -- 70.5603 6.5678 67.4526 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.22 -0.01 0.00 0.12 -0.03 0.00 2 6 0.02 0.00 0.00 0.14 0.00 0.00 -0.20 -0.03 0.00 3 6 0.08 -0.07 0.00 -0.07 0.29 0.00 -0.18 -0.17 0.00 4 6 0.15 -0.02 0.00 -0.27 0.00 0.00 -0.13 -0.09 0.00 5 6 0.18 -0.01 0.00 -0.19 -0.04 0.00 0.22 -0.08 0.00 6 6 0.10 0.06 0.00 0.02 -0.34 0.00 0.18 -0.03 0.00 7 6 -0.17 0.31 0.00 0.11 0.25 0.00 -0.02 0.21 0.00 8 6 -0.22 -0.29 0.00 0.11 -0.12 0.00 0.00 0.33 0.00 9 1 0.11 -0.07 0.00 -0.08 0.27 0.00 -0.14 -0.16 0.00 10 1 0.11 0.04 0.00 -0.17 -0.16 0.00 -0.25 0.12 0.00 11 1 0.15 -0.05 0.00 -0.05 0.19 0.00 0.28 0.05 0.00 12 1 0.10 0.06 0.00 -0.01 -0.32 0.00 0.15 -0.03 0.00 13 1 -0.17 0.31 0.01 0.09 0.28 0.02 -0.05 0.23 0.02 14 1 -0.21 -0.29 0.00 0.10 -0.14 0.01 0.01 0.35 -0.02 15 16 -0.15 0.00 0.00 -0.03 -0.03 0.00 0.01 -0.15 0.00 16 8 0.08 0.00 -0.14 0.01 0.02 -0.03 0.00 0.07 0.01 17 8 0.08 0.00 0.14 0.01 0.02 0.03 0.00 0.07 -0.01 18 1 -0.21 -0.29 0.00 0.10 -0.14 -0.01 0.01 0.35 0.02 19 1 -0.17 0.31 -0.01 0.09 0.28 -0.02 -0.05 0.23 -0.02 16 17 18 A A A Frequencies -- 633.7861 774.2625 800.6709 Red. masses -- 2.2364 1.3680 1.4631 Frc consts -- 0.5293 0.4832 0.5526 IR Inten -- 0.0002 0.1101 6.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.11 2 6 0.00 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 -0.09 3 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.03 5 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 6 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.10 8 6 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.10 9 1 0.00 0.00 0.35 0.00 0.00 -0.22 0.00 0.00 0.31 10 1 0.00 0.00 -0.22 0.00 0.00 -0.30 0.00 0.00 0.19 11 1 0.00 0.00 0.22 0.00 0.00 -0.30 0.00 0.00 0.15 12 1 0.00 0.00 -0.35 0.00 0.00 -0.26 0.00 0.00 -0.07 13 1 -0.07 -0.32 -0.19 -0.19 0.39 0.16 -0.30 0.34 0.11 14 1 0.07 -0.31 0.18 -0.11 -0.31 0.13 0.22 0.34 -0.13 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 18 1 -0.07 0.31 0.18 0.11 0.31 0.13 -0.22 -0.34 -0.13 19 1 0.07 0.32 -0.19 0.19 -0.39 0.16 0.30 -0.34 0.11 19 20 21 A A A Frequencies -- 812.8049 822.7566 880.0970 Red. masses -- 1.2655 6.2063 3.8193 Frc consts -- 0.4926 2.4753 1.7430 IR Inten -- 98.3652 2.6564 10.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.09 -0.05 0.00 0.04 -0.12 0.00 2 6 0.00 0.00 -0.07 -0.09 -0.05 0.00 0.04 0.12 0.00 3 6 0.00 0.00 0.04 0.07 -0.24 0.00 0.09 0.20 0.00 4 6 0.00 0.00 0.06 0.30 0.18 0.00 0.06 0.00 0.00 5 6 0.00 0.00 0.06 -0.30 0.18 0.00 0.06 0.00 0.00 6 6 0.00 0.00 0.04 -0.06 -0.24 0.00 0.09 -0.20 0.00 7 6 0.00 0.00 0.03 0.16 0.12 0.00 -0.19 -0.15 0.00 8 6 0.00 0.00 0.08 -0.16 0.12 0.00 -0.19 0.15 0.00 9 1 0.00 0.00 -0.26 -0.13 -0.22 0.00 0.29 0.19 0.00 10 1 0.00 0.00 -0.50 0.33 0.07 0.00 0.14 -0.13 0.00 11 1 0.00 0.00 -0.51 -0.33 0.06 0.00 0.14 0.13 0.00 12 1 0.00 0.00 -0.35 0.13 -0.22 0.00 0.30 -0.19 0.00 13 1 0.12 -0.09 -0.01 0.14 0.14 0.02 -0.27 -0.18 -0.04 14 1 0.23 0.25 -0.07 -0.15 0.14 -0.02 -0.27 0.18 -0.04 15 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 16 8 -0.02 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 17 8 0.02 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 18 1 -0.23 -0.25 -0.07 -0.15 0.14 0.02 -0.27 0.18 0.04 19 1 -0.12 0.09 -0.01 0.14 0.14 -0.02 -0.27 -0.18 0.04 22 23 24 A A A Frequencies -- 903.0488 950.0241 978.9238 Red. masses -- 1.3209 1.4407 16.3075 Frc consts -- 0.6347 0.7661 9.2074 IR Inten -- 0.0041 0.2409 608.9543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.04 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.04 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.11 -0.01 0.02 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.01 -0.02 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.08 0.01 0.02 0.00 6 6 0.00 0.00 0.10 0.00 0.00 -0.11 -0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 9 1 0.00 0.00 0.58 0.00 0.00 0.53 0.06 0.01 0.00 10 1 0.00 0.00 0.35 0.00 0.00 -0.40 0.00 0.00 0.00 11 1 0.00 0.00 -0.34 0.00 0.00 -0.41 0.00 0.00 0.00 12 1 0.00 0.00 -0.59 0.00 0.00 0.52 0.07 -0.02 0.00 13 1 0.12 -0.03 0.01 -0.14 -0.01 -0.03 -0.08 0.08 0.01 14 1 -0.11 -0.04 0.00 -0.14 0.00 -0.03 -0.10 -0.10 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.56 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 -0.56 18 1 0.11 0.04 0.00 0.14 0.00 -0.03 -0.10 -0.10 -0.02 19 1 -0.12 0.03 0.01 0.14 0.01 -0.03 -0.08 0.08 -0.01 25 26 27 A A A Frequencies -- 981.5372 1050.6822 1062.5540 Red. masses -- 1.6338 1.2369 2.8248 Frc consts -- 0.9274 0.8045 1.8790 IR Inten -- 0.0004 60.8429 5.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.08 -0.05 0.16 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.05 -0.16 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.03 0.16 0.02 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.01 -0.05 0.14 0.00 5 6 0.00 0.00 0.15 0.00 0.00 0.01 -0.05 -0.14 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.16 -0.02 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.08 -0.08 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.01 0.00 9 1 0.00 0.00 -0.32 0.00 0.00 0.14 -0.33 0.02 0.00 10 1 0.00 0.00 0.60 0.00 0.00 -0.01 0.18 -0.26 0.00 11 1 0.00 0.00 -0.61 0.00 0.00 -0.01 0.18 0.27 0.00 12 1 0.00 0.00 0.32 0.00 0.00 0.16 -0.32 -0.02 0.00 13 1 -0.05 0.00 -0.01 0.50 0.10 0.13 0.27 -0.20 -0.08 14 1 0.05 0.00 0.01 0.42 -0.07 0.10 0.23 0.17 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 18 1 -0.05 0.00 0.01 -0.42 0.07 0.10 0.23 0.17 0.07 19 1 0.05 0.00 -0.01 -0.50 -0.10 0.13 0.27 -0.20 0.08 28 29 30 A A A Frequencies -- 1067.8773 1118.0401 1124.5621 Red. masses -- 1.2874 1.2062 1.1945 Frc consts -- 0.8650 0.8883 0.8900 IR Inten -- 0.9498 14.5538 7.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.01 -0.02 0.00 0.01 -0.04 0.00 2 6 0.00 0.00 0.09 0.02 0.04 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.02 0.03 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 0.03 0.00 6 6 0.00 0.00 0.02 -0.03 -0.02 0.00 -0.02 0.04 0.00 7 6 0.00 0.00 0.06 -0.07 0.06 0.00 0.03 0.00 0.00 8 6 0.00 0.00 -0.07 0.01 -0.01 0.00 -0.08 -0.06 0.00 9 1 0.00 0.00 0.08 0.19 -0.02 0.00 0.17 0.03 0.00 10 1 0.00 0.00 0.00 -0.10 0.14 0.00 0.05 -0.10 0.00 11 1 0.00 0.00 0.00 0.00 0.03 0.00 -0.11 -0.15 0.00 12 1 0.00 0.00 -0.06 0.22 -0.01 0.00 0.16 0.04 0.00 13 1 -0.42 -0.07 -0.09 0.49 -0.39 -0.20 -0.04 0.07 0.04 14 1 0.52 -0.07 0.11 0.06 0.02 0.00 0.47 0.40 -0.21 15 16 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 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 -0.52 0.07 0.11 0.06 0.02 0.00 0.47 0.40 0.21 19 1 0.42 0.07 -0.09 0.49 -0.39 0.20 -0.04 0.07 -0.04 31 32 33 A A A Frequencies -- 1139.0659 1150.1590 1157.8636 Red. masses -- 1.5140 1.5053 14.4872 Frc consts -- 1.1574 1.1733 11.4433 IR Inten -- 11.1183 5.7989 404.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.03 0.09 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 -0.03 0.09 0.00 0.00 0.00 0.00 3 6 -0.07 0.07 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 4 6 0.10 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 5 6 0.10 -0.05 0.00 0.01 0.03 0.00 0.00 0.00 0.00 6 6 -0.07 -0.07 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 -0.05 8 6 -0.02 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 -0.05 9 1 -0.52 0.07 0.00 0.39 -0.08 0.00 0.00 0.00 0.01 10 1 -0.11 0.40 0.00 -0.25 0.45 0.00 0.00 0.00 0.01 11 1 -0.12 -0.43 0.00 0.24 0.44 0.00 0.00 0.00 0.01 12 1 -0.51 -0.07 0.00 -0.38 -0.08 0.00 0.00 0.00 0.01 13 1 0.05 -0.06 -0.03 -0.15 0.04 0.04 -0.20 0.16 0.03 14 1 0.07 0.08 -0.04 0.18 0.06 -0.05 -0.25 -0.17 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 -0.42 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 -0.42 18 1 0.07 0.08 0.04 0.18 0.06 0.05 0.25 0.17 0.03 19 1 0.05 -0.06 0.03 -0.15 0.04 -0.04 0.20 -0.16 0.03 34 35 36 A A A Frequencies -- 1236.1413 1246.6802 1263.8724 Red. masses -- 1.2515 2.1974 1.1859 Frc consts -- 1.1267 2.0122 1.1161 IR Inten -- 15.9253 4.2787 23.9699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.12 0.14 0.00 0.05 -0.03 0.00 2 6 -0.01 -0.04 0.00 -0.12 0.15 0.00 -0.05 -0.03 0.00 3 6 0.06 0.00 0.00 -0.06 -0.05 0.00 -0.04 0.02 0.00 4 6 -0.04 0.05 0.00 0.03 0.01 0.00 0.00 0.03 0.00 5 6 -0.04 -0.05 0.00 -0.02 0.01 0.00 0.00 0.03 0.00 6 6 0.07 0.00 0.00 0.05 -0.05 0.00 0.04 0.02 0.00 7 6 -0.01 -0.02 0.00 -0.10 -0.07 0.00 0.01 0.03 0.00 8 6 -0.01 0.01 0.00 0.09 -0.06 0.00 -0.02 0.03 0.00 9 1 0.31 0.01 0.00 -0.46 -0.04 0.00 0.49 0.02 0.00 10 1 -0.32 0.52 0.00 0.22 -0.34 0.00 0.16 -0.23 0.00 11 1 -0.32 -0.53 0.00 -0.20 -0.31 0.00 -0.15 -0.23 0.00 12 1 0.33 0.00 0.00 0.45 -0.03 0.00 -0.48 0.01 0.00 13 1 -0.02 0.05 0.04 -0.16 -0.10 -0.06 -0.13 -0.17 -0.17 14 1 -0.01 -0.06 0.05 0.18 -0.11 0.07 0.16 -0.20 0.19 15 16 0.00 0.00 0.00 0.00 0.01 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 -0.06 -0.05 0.18 -0.11 -0.07 0.16 -0.20 -0.19 19 1 -0.02 0.05 -0.04 -0.16 -0.10 0.06 -0.13 -0.17 0.17 37 38 39 A A A Frequencies -- 1281.0497 1285.0085 1347.1357 Red. masses -- 1.1677 1.2751 4.3093 Frc consts -- 1.1290 1.2405 4.6077 IR Inten -- 72.0864 39.1844 3.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 0.01 0.00 0.25 0.02 0.00 2 6 0.00 -0.01 0.00 0.04 0.01 0.00 0.25 -0.02 0.00 3 6 0.01 -0.02 0.00 0.04 -0.01 0.00 0.07 -0.12 0.00 4 6 -0.03 0.01 0.00 0.00 -0.03 0.00 -0.12 -0.16 0.00 5 6 -0.03 0.01 0.00 -0.01 -0.03 0.00 -0.13 0.16 0.00 6 6 0.03 0.02 0.00 -0.03 0.00 0.00 0.07 0.13 0.00 7 6 0.03 0.04 0.00 0.09 0.05 0.00 -0.13 -0.09 0.00 8 6 0.07 -0.06 0.00 -0.07 0.03 0.00 -0.14 0.09 0.00 9 1 0.03 -0.02 0.00 -0.28 0.00 0.00 -0.49 -0.12 0.00 10 1 -0.02 -0.01 0.00 -0.14 0.21 0.00 -0.26 0.09 0.00 11 1 -0.10 -0.12 0.00 0.11 0.19 0.00 -0.26 -0.09 0.00 12 1 -0.14 0.02 0.00 0.25 0.01 0.00 -0.49 0.12 0.00 13 1 -0.22 -0.24 -0.23 -0.36 -0.26 -0.29 0.03 0.02 0.08 14 1 -0.35 0.30 -0.32 0.21 -0.11 0.14 0.04 -0.03 0.08 15 16 0.00 0.00 0.00 0.00 -0.01 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 -0.35 0.30 0.32 0.21 -0.11 -0.14 0.04 -0.03 -0.08 19 1 -0.22 -0.24 0.23 -0.36 -0.26 0.29 0.03 0.02 -0.08 40 41 42 A A A Frequencies -- 1488.5002 1505.2728 1637.2520 Red. masses -- 4.7679 4.7852 10.3383 Frc consts -- 6.2241 6.3882 16.3278 IR Inten -- 6.5045 73.1429 3.0390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.18 0.27 0.00 0.18 -0.34 0.00 2 6 0.20 0.08 0.00 0.18 -0.27 0.00 0.19 0.35 0.00 3 6 0.04 -0.19 0.00 -0.22 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.24 0.16 0.00 0.06 0.09 0.00 -0.11 0.46 0.00 5 6 0.23 0.16 0.00 0.07 -0.09 0.00 -0.11 -0.46 0.00 6 6 -0.04 -0.19 0.00 -0.22 0.00 0.00 -0.07 0.21 0.00 7 6 0.06 0.01 0.00 -0.05 -0.06 0.00 -0.03 0.00 0.00 8 6 -0.06 0.01 0.00 -0.05 0.06 0.00 -0.03 0.00 0.00 9 1 0.01 -0.15 0.00 0.48 -0.02 0.00 0.10 -0.12 0.00 10 1 0.19 -0.51 0.00 0.17 -0.15 0.00 0.16 -0.11 0.00 11 1 -0.19 -0.52 0.00 0.17 0.14 0.00 0.15 0.11 0.00 12 1 -0.02 -0.15 0.00 0.48 0.03 0.00 0.09 0.12 0.00 13 1 -0.03 0.03 0.01 -0.15 -0.03 -0.04 0.08 -0.01 0.03 14 1 0.03 0.03 -0.01 -0.15 0.03 -0.04 0.08 0.01 0.03 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 0.03 0.03 0.01 -0.15 0.03 0.04 0.08 0.01 -0.03 19 1 -0.03 0.03 -0.01 -0.15 -0.03 0.04 0.08 -0.01 -0.03 43 44 45 A A A Frequencies -- 1647.5540 2611.8946 2613.9943 Red. masses -- 11.1999 1.0905 1.0902 Frc consts -- 17.9119 4.3830 4.3891 IR Inten -- 0.4602 65.6008 72.7247 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.50 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.24 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.23 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.50 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 0.00 0.00 0.00 0.09 0.00 0.00 0.00 8 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 9 1 -0.15 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.04 -0.04 0.12 0.43 -0.54 0.00 -0.01 0.01 14 1 -0.03 -0.04 0.04 0.00 0.01 0.01 -0.13 0.43 0.54 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 -0.03 -0.04 -0.04 0.00 -0.01 0.01 0.13 -0.43 0.54 19 1 0.03 -0.04 0.04 -0.12 -0.43 -0.54 0.00 0.01 0.01 46 47 48 A A A Frequencies -- 2692.1463 2699.2718 2746.7712 Red. masses -- 1.0506 1.0525 1.0693 Frc consts -- 4.4863 4.5182 4.7533 IR Inten -- 232.7947 5.4554 0.0060 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 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.01 0.05 0.00 0.01 0.04 0.00 0.00 0.00 0.00 8 6 -0.01 0.04 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.31 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.55 0.32 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.55 0.31 0.00 12 1 0.00 0.02 0.00 0.00 0.02 0.00 0.01 -0.30 0.00 13 1 -0.08 -0.32 0.46 -0.07 -0.24 0.35 0.00 0.00 0.00 14 1 0.07 -0.24 -0.35 -0.09 0.31 0.46 0.00 0.00 0.00 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 0.07 -0.24 0.35 -0.09 0.31 -0.46 0.00 0.00 0.00 19 1 -0.08 -0.32 -0.46 -0.07 -0.24 -0.35 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.5835 2757.8598 2765.9406 Red. masses -- 1.0701 1.0724 1.0792 Frc consts -- 4.7806 4.8055 4.8644 IR Inten -- 62.2129 236.5961 127.5614 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 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.02 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 0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.50 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.43 -0.26 0.00 0.27 0.16 0.00 0.42 0.25 0.00 11 1 -0.44 0.25 0.00 -0.26 0.15 0.00 0.43 -0.24 0.00 12 1 0.01 -0.49 0.00 -0.01 0.64 0.00 0.01 -0.51 0.00 13 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 14 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 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 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 19 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 ------------------- - 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 -- 714.096713305.553473643.29114 X 1.00000 -0.00003 -0.00013 Y 0.00003 1.00000 0.00003 Z 0.00013 -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 0.02620 0.02377 Rotational constants (GHZ): 2.52731 0.54597 0.49536 1 imaginary frequencies ignored. Zero-point vibrational energy 346604.2 (Joules/Mol) 82.84040 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 191.89 199.38 216.65 324.10 355.68 (Kelvin) 417.31 575.18 585.10 586.61 650.16 664.98 716.79 822.00 829.16 911.88 1113.99 1151.99 1169.44 1183.76 1266.26 1299.28 1366.87 1408.45 1412.21 1511.70 1528.78 1536.44 1608.61 1617.99 1638.86 1654.82 1665.91 1778.53 1793.69 1818.43 1843.14 1848.84 1938.23 2141.62 2165.75 2355.64 2370.46 3757.93 3760.95 3873.39 3883.65 3951.99 3961.79 3967.94 3979.57 Zero-point correction= 0.132015 (Hartree/Particle) Thermal correction to Energy= 0.141251 Thermal correction to Enthalpy= 0.142195 Thermal correction to Gibbs Free Energy= 0.097582 Sum of electronic and zero-point Energies= 0.151856 Sum of electronic and thermal Energies= 0.161092 Sum of electronic and thermal Enthalpies= 0.162036 Sum of electronic and thermal Free Energies= 0.117423 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.636 36.674 93.896 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.532 Vibrational 86.859 30.712 22.100 Vibration 1 0.613 1.920 2.897 Vibration 2 0.614 1.915 2.823 Vibration 3 0.618 1.902 2.665 Vibration 4 0.650 1.803 1.916 Vibration 5 0.661 1.767 1.750 Vibration 6 0.686 1.692 1.474 Vibration 7 0.766 1.471 0.963 Vibration 8 0.771 1.456 0.938 Vibration 9 0.772 1.453 0.935 Vibration 10 0.811 1.357 0.790 Vibration 11 0.820 1.334 0.760 Vibration 12 0.854 1.254 0.663 Vibration 13 0.927 1.093 0.502 Vibration 14 0.933 1.083 0.492 Q Log10(Q) Ln(Q) Total Bot 0.130466D-44 -44.884503 -103.350388 Total V=0 0.688433D+16 15.837862 36.468025 Vib (Bot) 0.145174D-58 -58.838111 -135.479758 Vib (Bot) 1 0.152730D+01 0.183924 0.423500 Vib (Bot) 2 0.146788D+01 0.166691 0.383819 Vib (Bot) 3 0.134640D+01 0.129173 0.297433 Vib (Bot) 4 0.876162D+00 -0.057415 -0.132204 Vib (Bot) 5 0.790542D+00 -0.102075 -0.235036 Vib (Bot) 6 0.659300D+00 -0.180917 -0.416577 Vib (Bot) 7 0.445919D+00 -0.350744 -0.807617 Vib (Bot) 8 0.436136D+00 -0.360378 -0.829802 Vib (Bot) 9 0.434681D+00 -0.361829 -0.833143 Vib (Bot) 10 0.378917D+00 -0.421456 -0.970439 Vib (Bot) 11 0.367340D+00 -0.434932 -1.001467 Vib (Bot) 12 0.330428D+00 -0.480924 -1.107368 Vib (Bot) 13 0.269036D+00 -0.570189 -1.312909 Vib (Bot) 14 0.265396D+00 -0.576105 -1.326531 Vib (V=0) 0.766044D+02 1.884254 4.338655 Vib (V=0) 1 0.210706D+01 0.323677 0.745293 Vib (V=0) 2 0.205070D+01 0.311902 0.718182 Vib (V=0) 3 0.193624D+01 0.286959 0.660748 Vib (V=0) 4 0.150879D+01 0.178629 0.411309 Vib (V=0) 5 0.143539D+01 0.156970 0.361438 Vib (V=0) 6 0.132745D+01 0.123019 0.283261 Vib (V=0) 7 0.116996D+01 0.068170 0.156968 Vib (V=0) 8 0.116349D+01 0.065761 0.151421 Vib (V=0) 9 0.116253D+01 0.065405 0.150600 Vib (V=0) 10 0.112736D+01 0.052062 0.119877 Vib (V=0) 11 0.112043D+01 0.049386 0.113716 Vib (V=0) 12 0.109932D+01 0.041123 0.094690 Vib (V=0) 13 0.106779D+01 0.028484 0.065587 Vib (V=0) 14 0.106607D+01 0.027786 0.063979 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.104977D+07 6.021094 13.864081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029241859 0.009886711 0.000003974 2 6 -0.028581352 -0.010755533 0.000003506 3 6 -0.001207799 0.001717582 0.000000184 4 6 0.000172516 -0.000230904 0.000000044 5 6 0.000131321 0.000238758 0.000000010 6 6 -0.000871657 -0.001546683 0.000000006 7 6 -0.039966309 -0.006583463 0.000006379 8 6 -0.042944732 0.009046517 0.000005214 9 1 0.000229001 -0.000540469 -0.000000057 10 1 -0.000484527 -0.000237869 0.000000011 11 1 -0.000453760 0.000235904 0.000000048 12 1 0.000182012 0.000542930 0.000000054 13 1 -0.003551870 0.011984781 0.004036879 14 1 -0.002593018 -0.010972580 0.003521742 15 16 0.122034756 -0.004891916 -0.000016928 16 8 0.016644368 0.000547177 -0.015790487 17 8 0.016648661 0.000546222 0.015785037 18 1 -0.002593038 -0.010971770 -0.003520092 19 1 -0.003552714 0.011984606 -0.004035524 ------------------------------------------------------------------- Cartesian Forces: Max 0.122034756 RMS 0.019670498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080397291 RMS 0.013882912 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 --- -0.00060 0.00280 0.01069 0.01176 0.01255 Eigenvalues --- 0.01310 0.01808 0.02105 0.02162 0.02574 Eigenvalues --- 0.02738 0.02741 0.02747 0.02829 0.03008 Eigenvalues --- 0.04027 0.04326 0.06236 0.06738 0.07022 Eigenvalues --- 0.07363 0.07826 0.08879 0.10767 0.10942 Eigenvalues --- 0.10970 0.13584 0.14070 0.15013 0.15420 Eigenvalues --- 0.15764 0.24057 0.24130 0.24164 0.25135 Eigenvalues --- 0.25477 0.26397 0.26446 0.27721 0.28107 Eigenvalues --- 0.35725 0.35929 0.44701 0.46340 0.47975 Eigenvalues --- 0.51577 0.53720 0.54318 0.687201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is -6.02D-04 should be greater than 0.000000 Eigenvector: D22 D24 D49 D52 D12 1 0.20627 0.20627 -0.20217 -0.20217 -0.20216 D14 D40 D43 D19 D21 1 -0.20216 0.19918 0.19918 0.19619 0.19619 Quadratic step=8.280D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.337D-01. Angle between NR and scaled steps= 28.39 degrees. Angle between quadratic step and forces= 17.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05032457 RMS(Int)= 0.00140937 Iteration 2 RMS(Cart)= 0.00166226 RMS(Int)= 0.00066420 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00066420 Iteration 1 RMS(Cart)= 0.00006209 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 0.00621 0.00000 0.01097 0.01162 2.69454 R2 2.63216 0.00006 0.00000 0.00841 0.00844 2.64060 R3 2.81671 -0.02125 0.00000 -0.04185 -0.04161 2.77510 R4 2.63216 -0.00011 0.00000 0.00820 0.00824 2.64040 R5 2.81669 -0.02053 0.00000 -0.03960 -0.03927 2.77742 R6 2.65079 -0.00071 0.00000 -0.00448 -0.00451 2.64628 R7 2.05702 -0.00054 0.00000 -0.00030 -0.00030 2.05672 R8 2.63704 -0.00132 0.00000 -0.00324 -0.00330 2.63374 R9 2.05881 -0.00054 0.00000 -0.00108 -0.00108 2.05773 R10 2.65079 -0.00070 0.00000 -0.00451 -0.00454 2.64624 R11 2.05881 -0.00051 0.00000 -0.00102 -0.00102 2.05780 R12 2.05702 -0.00054 0.00000 -0.00030 -0.00030 2.05672 R13 2.09758 -0.00998 0.00000 -0.02751 -0.02751 2.07007 R14 4.23055 -0.08040 0.00000 0.00000 0.00000 4.23055 R15 2.09758 -0.00998 0.00000 -0.02751 -0.02751 2.07007 R16 2.09756 -0.00908 0.00000 -0.02537 -0.02537 2.07219 R17 4.15740 -0.07909 0.00000 0.00000 0.00000 4.15740 R18 2.09756 -0.00908 0.00000 -0.02537 -0.02537 2.07219 R19 2.73340 -0.02206 0.00000 -0.03619 -0.03619 2.69722 R20 2.73340 -0.02206 0.00000 -0.03618 -0.03618 2.69722 A1 2.09653 -0.00159 0.00000 -0.01013 -0.01021 2.08631 A2 2.01454 0.01034 0.00000 0.06604 0.06651 2.08106 A3 2.17211 -0.00875 0.00000 -0.05591 -0.05630 2.11581 A4 2.09651 -0.00140 0.00000 -0.00972 -0.00984 2.08667 A5 2.01455 0.01067 0.00000 0.06749 0.06805 2.08260 A6 2.17212 -0.00927 0.00000 -0.05778 -0.05821 2.11391 A7 2.08421 0.00118 0.00000 0.01382 0.01393 2.09814 A8 2.10170 -0.00035 0.00000 -0.00707 -0.00712 2.09458 A9 2.09727 -0.00083 0.00000 -0.00675 -0.00681 2.09047 A10 2.10246 0.00030 0.00000 -0.00399 -0.00398 2.09848 A11 2.08595 -0.00019 0.00000 0.00195 0.00195 2.08789 A12 2.09478 -0.00011 0.00000 0.00204 0.00204 2.09682 A13 2.10246 0.00031 0.00000 -0.00392 -0.00392 2.09854 A14 2.09478 -0.00013 0.00000 0.00198 0.00198 2.09675 A15 2.08595 -0.00018 0.00000 0.00195 0.00195 2.08789 A16 2.08420 0.00121 0.00000 0.01393 0.01403 2.09823 A17 2.10171 -0.00041 0.00000 -0.00736 -0.00741 2.09431 A18 2.09727 -0.00079 0.00000 -0.00658 -0.00662 2.09065 A19 1.94822 0.01194 0.00000 0.04648 0.04453 1.99274 A20 2.03272 -0.03065 0.00000 -0.11229 -0.11271 1.92001 A21 1.94821 0.01193 0.00000 0.04648 0.04453 1.99273 A22 1.85133 0.00448 0.00000 0.00585 0.00671 1.85804 A23 1.81603 0.00036 0.00000 0.01790 0.01615 1.83218 A24 1.85132 0.00448 0.00000 0.00585 0.00671 1.85804 A25 1.94824 0.01153 0.00000 0.04377 0.04207 1.99031 A26 2.05549 -0.03204 0.00000 -0.11608 -0.11633 1.93916 A27 1.94825 0.01153 0.00000 0.04376 0.04206 1.99032 A28 1.83820 0.00592 0.00000 0.01202 0.01264 1.85084 A29 1.81608 0.00002 0.00000 0.01612 0.01450 1.83058 A30 1.83820 0.00592 0.00000 0.01203 0.01265 1.85084 A31 1.30747 0.04167 0.00000 0.09484 0.09447 1.40194 A32 1.98262 -0.01226 0.00000 -0.03160 -0.03064 1.95198 A33 1.98262 -0.01226 0.00000 -0.03160 -0.03064 1.95198 A34 1.99032 -0.01239 0.00000 -0.03337 -0.03260 1.95771 A35 1.99031 -0.01239 0.00000 -0.03337 -0.03261 1.95771 A36 2.07421 0.01414 0.00000 0.04407 0.04253 2.11674 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 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 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 0.00001 D9 2.12945 -0.00780 0.00000 -0.04066 -0.04203 2.08742 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 -2.12947 0.00780 0.00000 0.04066 0.04202 -2.08744 D12 -1.01215 -0.00780 0.00000 -0.04066 -0.04203 -1.05417 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 1.01212 0.00780 0.00000 0.04066 0.04202 1.05415 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 0.00001 D19 -2.12937 0.00733 0.00000 0.03783 0.03899 -2.09038 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 2.12944 -0.00733 0.00000 -0.03783 -0.03899 2.09045 D22 1.01222 0.00733 0.00000 0.03783 0.03899 1.05121 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.01215 -0.00733 0.00000 -0.03783 -0.03899 -1.05114 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -1.92045 -0.00323 0.00000 -0.00214 -0.00155 -1.92200 D39 1.92050 0.00323 0.00000 0.00214 0.00155 1.92204 D40 -2.17955 0.00206 0.00000 0.01244 0.01193 -2.16762 D41 2.18316 -0.00117 0.00000 0.01031 0.01038 2.19354 D42 -0.25907 0.00529 0.00000 0.01458 0.01347 -0.24560 D43 2.17958 -0.00206 0.00000 -0.01244 -0.01193 2.16765 D44 0.25910 -0.00529 0.00000 -0.01458 -0.01347 0.24563 D45 -2.18313 0.00118 0.00000 -0.01031 -0.01038 -2.19351 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.91099 0.00381 0.00000 0.00526 0.00462 1.91561 D48 -1.91106 -0.00381 0.00000 -0.00526 -0.00462 -1.91567 D49 2.18476 -0.00231 0.00000 -0.01360 -0.01319 2.17158 D50 -2.18740 0.00150 0.00000 -0.00834 -0.00857 -2.19597 D51 0.27374 -0.00612 0.00000 -0.01886 -0.01780 0.25593 D52 -2.18484 0.00231 0.00000 0.01360 0.01319 -2.17165 D53 -0.27382 0.00612 0.00000 0.01886 0.01781 -0.25601 D54 2.18732 -0.00150 0.00000 0.00834 0.00857 2.19589 Item Value Threshold Converged? Maximum Force 0.032765 0.000450 NO RMS Force 0.008551 0.000300 NO Maximum Displacement 0.226007 0.001800 NO RMS Displacement 0.051086 0.001200 NO Predicted change in Energy=-1.867081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RPM6|ZDO|C8H8O2S1|SL8514|21-Feb-20 17|0||# freq=modredundant rpm6 geom=connectivity int=grid=ultrafine||e x3 cheletropic pre ts pm6||0,1|C,0.99949294,-0.7258055,-0.00016068|C,0 .99950994,0.6939365,-0.00011968|C,2.20430994,1.3929175,-0.00023568|C,3 .41340694,0.6817565,-0.00039668|C,3.41338594,-0.7137065,-0.00043968|C, 2.20426594,-1.4248295,-0.00032068|C,-0.34669406,-1.3657195,-0.00001668 |C,-0.34664806,1.3338835,0.00004732|H,2.20997294,2.4814295,-0.00020268 |H,4.35672194,1.2268425,-0.00048768|H,4.35668294,-1.2588215,-0.0005656 8|H,2.20989594,-2.5133405,-0.00035468|H,-0.48143106,-2.0352795,-0.8750 1268|H,-0.48141006,2.0034365,-0.87493768|S,-2.10818594,0.0159365,0.000 26968|O,-2.84383794,0.0159185,1.24567968|O,-2.84419694,0.0159865,-1.24 492732|H,-0.48120406,2.0034425,0.87505532|H,-0.48120806,-2.0353405,0.8 7496832||Version=EM64W-G09RevD.01|State=1-A|HF=0.0198411|RMSD=3.250e-0 09|RMSF=1.967e-002|ZeroPoint=0.1320146|Thermal=0.141251|Dipole=1.19366 17,0.041275,-0.000156|DipoleDeriv=0.1556214,0.0206936,-0.0000081,0.691 5687,-0.1493088,-0.0000895,0.000008,-0.0000123,0.0914412,0.122297,-0.0 185151,-0.0000033,-0.6831368,-0.13482,0.0000756,-0.0000188,-0.0000014, 0.0825166,-0.0426524,-0.0017669,-0.0000173,0.0055288,-0.2311929,-0.000 0025,-0.0000132,0.,-0.2025478,-0.3513298,-0.0673337,0.0000206,0.074846 4,-0.1449136,-0.0000075,0.0000232,0.0000077,-0.1613289,-0.3395972,0.07 54529,0.0000239,-0.0726806,-0.1284496,0.0000086,0.0000189,-0.0000077,- 0.1545815,-0.0703528,-0.0066834,-0.0000148,-0.0055411,-0.2342302,-0.00 00002,-0.0000106,0.,-0.2093907,-0.315627,-0.1162699,-0.0000477,-0.5815 645,-0.6067015,0.0000713,-0.0000585,0.0000105,-0.6703522,-0.287127,0.0 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