Entering Gaussian System, Link 0=g16 Input=gaussian-7-3-2-3-2-2-12-3-2-3.gjf Output=gaussian-7-3-2-3-2-2-12-3-2-3.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/4759080.pbs/Gau-501713.inp" -scrdir="/rds/general/user/rzepa/ephemeral/4759080.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 501714. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Oct-2021 ****************************************** %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=184320MB %chk=checkpoint.chk ---------------------------------------------------------------------- # freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=tetrahydrofu ran) def2tzvpp integral=(acc2e=14,grid=superfinegrid,noxctest) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,70=2101,71=2,72=20,74=-5,75=-7,124=41,140=1/1,2,3; 4//1; 5/5=2,38=5,53=20,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14823 1.21969 0.35599 H 0.48708 0.62043 -0.67326 O -0.89982 0.32446 0.88205 Li -1.59268 -1.38851 0.2667 O -0.22556 -1.32168 -1.09468 C 0.5967 -0.45157 -1.52313 O -2.3503 -3.21153 -0.64486 O -1.13315 -2.46939 1.99299 C -3.14135 -4.16096 0.07564 H -4.15707 -4.16887 -0.33153 H -3.17612 -3.829 1.10906 C -1.77425 -3.90398 -1.75332 H -2.52143 -4.00819 -2.54991 H -0.94403 -3.30106 -2.10704 C -0.8896 -1.71507 3.18975 H -1.36895 -0.7491 3.066 H -1.32282 -2.24154 4.04788 C -0.04974 -3.4019 1.79811 H 0.26599 -3.30969 0.7612 H -0.41654 -4.41579 1.96656 C 1.01861 1.63384 1.14932 C 1.95187 1.94845 1.84289 C -1.47105 3.32979 0.64709 H -0.69418 3.7203 1.30827 H -2.16674 2.75773 1.26391 C -0.83306 2.38994 -0.39899 C -2.20267 4.48571 -0.04605 H -2.64363 5.13925 0.71098 C -1.20449 5.2823 -0.89753 H -0.42272 5.70374 -0.25981 H -1.7112 6.11953 -1.3852 C 0.15146 3.20351 -1.25238 H 0.61714 2.55491 -1.99703 H 0.95259 3.59475 -0.62201 C -0.57984 4.35806 -1.95196 H 0.13377 4.9223 -2.55737 C -1.68669 3.79289 -2.85366 H -2.20031 4.60739 -3.37174 H -1.25025 3.14589 -3.61945 C -1.94885 1.84426 -1.30346 H -2.63526 1.25362 -0.70143 H -1.52484 1.17237 -2.05073 C -3.30801 3.9208 -0.94809 H -4.03369 3.36751 -0.34661 H -3.84819 4.73639 -1.4366 C -2.68347 2.99558 -2.00069 H -3.4691 2.58632 -2.64123 C 2.38062 -1.77004 -2.62077 H 1.7988 -2.67253 -2.42159 H 2.04514 -1.37258 -3.5835 C 3.87734 -2.1002 -2.68002 H 4.05528 -2.83362 -3.47062 C 2.10125 -0.73465 -1.50715 C 2.5629 -1.32462 -0.16843 H 1.98855 -2.22648 0.0388 H 2.35691 -0.61659 0.63371 C 4.3233 -2.67839 -1.32916 H 5.38624 -2.9326 -1.36377 H 3.77586 -3.60131 -1.11925 C 4.06128 -1.64954 -0.22077 H 4.37634 -2.05915 0.74258 C 4.85576 -0.37044 -0.52012 H 4.69342 0.3632 0.27143 H 5.92684 -0.58939 -0.54245 C 4.66908 -0.81896 -2.9766 H 4.36962 -0.41077 -3.94578 H 5.73749 -1.04352 -3.03623 C 2.91021 0.53654 -1.80661 H 2.58015 0.96833 -2.7564 H 2.72363 1.27989 -1.03026 C 4.40871 0.21097 -1.869 H 4.97007 1.12507 -2.07749 H 0.31341 0.12076 -2.42876 C 0.62338 -1.6315 3.29186 C 1.05532 -3.01704 2.79395 C -2.45994 -5.53139 -0.11827 C -1.38075 -5.26692 -1.19152 H -3.18139 -6.27565 -0.45163 H -2.01825 -5.89302 0.80803 H -1.35208 -6.03847 -1.95912 H -0.39336 -5.20727 -0.73592 H 0.96695 -1.42018 4.30362 H 0.98209 -0.84734 2.6281 H 1.08627 -3.72656 3.62098 H 2.03718 -3.00554 2.32511 C 3.09497 2.31317 2.68624 C 4.12492 3.08845 1.8439 H 4.98298 3.35907 2.4611 H 4.47803 2.48568 1.00819 H 3.68542 4.00182 1.44331 C 2.60857 3.20044 3.84743 H 3.45199 3.47779 4.48185 H 2.14578 4.11211 3.46991 H 1.87672 2.67126 4.45745 C 3.73833 1.03351 3.2531 H 3.02351 0.4794 3.86042 H 4.08071 0.3803 2.45182 H 4.59518 1.29371 3.87643 O -3.59824 -0.91813 0.59659 C -3.96914 0.03395 1.6113 H -4.14838 -0.49636 2.54931 C -4.69781 -1.09253 -0.30086 H -5.37489 -1.8636 0.08415 H -4.29445 -1.42599 -1.25328 C -5.2372 0.7477 1.10982 H -6.10356 0.44678 1.69802 H -5.14777 1.82999 1.18042 C -5.38214 0.2656 -0.34202 H -6.42008 0.20193 -0.66434 H -4.85195 0.92819 -1.02504 H -3.11717 0.69709 1.73577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C40H65LiO5 Framework group C1[X(C40H65LiO5)] Deg. of freedom 327 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 0.148225 -1.219688 0.355989 2 1 0 -0.487083 -0.620429 -0.673257 3 8 0 0.899821 -0.324464 0.882054 4 3 0 1.592683 1.388513 0.266701 5 8 0 0.225555 1.321679 -1.094682 6 6 0 -0.596700 0.451569 -1.523125 7 8 0 2.350298 3.211531 -0.644855 8 8 0 1.133147 2.469394 1.992993 9 6 0 3.141349 4.160963 0.075644 10 1 0 4.157070 4.168867 -0.331527 11 1 0 3.176126 3.828998 1.109060 12 6 0 1.774250 3.903984 -1.753316 13 1 0 2.521430 4.008188 -2.549905 14 1 0 0.944033 3.301062 -2.107038 15 6 0 0.889603 1.715068 3.189745 16 1 0 1.368950 0.749100 3.065998 17 1 0 1.322817 2.241541 4.047877 18 6 0 0.049738 3.401898 1.798114 19 1 0 -0.265991 3.309686 0.761203 20 1 0 0.416537 4.415789 1.966556 21 6 0 -1.018612 -1.633843 1.149322 22 6 0 -1.951870 -1.948452 1.842894 23 6 0 1.471049 -3.329787 0.647089 24 1 0 0.694175 -3.720295 1.308270 25 1 0 2.166737 -2.757732 1.263911 26 6 0 0.833062 -2.389941 -0.398992 27 6 0 2.202671 -4.485709 -0.046046 28 1 0 2.643626 -5.139247 0.710982 29 6 0 1.204492 -5.282304 -0.897528 30 1 0 0.422718 -5.703742 -0.259806 31 1 0 1.711196 -6.119535 -1.385201 32 6 0 -0.151458 -3.203508 -1.252376 33 1 0 -0.617136 -2.554912 -1.997025 34 1 0 -0.952585 -3.594751 -0.622011 35 6 0 0.579837 -4.358064 -1.951961 36 1 0 -0.133772 -4.922301 -2.557369 37 6 0 1.686691 -3.792889 -2.853663 38 1 0 2.200311 -4.607385 -3.371738 39 1 0 1.250252 -3.145893 -3.619454 40 6 0 1.948847 -1.844256 -1.303455 41 1 0 2.635261 -1.253621 -0.701426 42 1 0 1.524838 -1.172366 -2.050732 43 6 0 3.308014 -3.920802 -0.948091 44 1 0 4.033694 -3.367513 -0.346614 45 1 0 3.848192 -4.736392 -1.436598 46 6 0 2.683467 -2.995576 -2.000689 47 1 0 3.469102 -2.586317 -2.641226 48 6 0 -2.380623 1.770041 -2.620772 49 1 0 -1.798803 2.672529 -2.421594 50 1 0 -2.045136 1.372577 -3.583497 51 6 0 -3.877338 2.100198 -2.680024 52 1 0 -4.055278 2.833618 -3.470618 53 6 0 -2.101247 0.734653 -1.507152 54 6 0 -2.562895 1.324618 -0.168428 55 1 0 -1.988553 2.226481 0.038798 56 1 0 -2.356906 0.616593 0.633708 57 6 0 -4.323303 2.678386 -1.329162 58 1 0 -5.386242 2.932596 -1.363769 59 1 0 -3.775860 3.601308 -1.119245 60 6 0 -4.061280 1.649545 -0.220773 61 1 0 -4.376344 2.059147 0.742580 62 6 0 -4.855759 0.370442 -0.520121 63 1 0 -4.693418 -0.363196 0.271428 64 1 0 -5.926838 0.589393 -0.542450 65 6 0 -4.669078 0.818956 -2.976599 66 1 0 -4.369618 0.410772 -3.945781 67 1 0 -5.737494 1.043518 -3.036233 68 6 0 -2.910212 -0.536537 -1.806613 69 1 0 -2.580154 -0.968331 -2.756395 70 1 0 -2.723634 -1.279885 -1.030258 71 6 0 -4.408709 -0.210968 -1.868995 72 1 0 -4.970072 -1.125070 -2.077489 73 1 0 -0.313405 -0.120760 -2.428758 74 6 0 -0.623383 1.631498 3.291862 75 6 0 -1.055323 3.017041 2.793950 76 6 0 2.459937 5.531386 -0.118272 77 6 0 1.380750 5.266918 -1.191522 78 1 0 3.181391 6.275654 -0.451632 79 1 0 2.018251 5.893017 0.808029 80 1 0 1.352081 6.038467 -1.959118 81 1 0 0.393356 5.207272 -0.735924 82 1 0 -0.966952 1.420184 4.303617 83 1 0 -0.982092 0.847340 2.628095 84 1 0 -1.086273 3.726556 3.620979 85 1 0 -2.037178 3.005535 2.325113 86 6 0 -3.094965 -2.313172 2.686242 87 6 0 -4.124918 -3.088445 1.843901 88 1 0 -4.982981 -3.359069 2.461100 89 1 0 -4.478032 -2.485681 1.008190 90 1 0 -3.685416 -4.001823 1.443309 91 6 0 -2.608572 -3.200441 3.847429 92 1 0 -3.451992 -3.477790 4.481846 93 1 0 -2.145778 -4.112111 3.469911 94 1 0 -1.876718 -2.671258 4.457452 95 6 0 -3.738331 -1.033505 3.253102 96 1 0 -3.023508 -0.479401 3.860416 97 1 0 -4.080708 -0.380295 2.451821 98 1 0 -4.595183 -1.293713 3.876427 99 8 0 3.598240 0.918134 0.596586 100 6 0 3.969144 -0.033953 1.611302 101 1 0 4.148382 0.496362 2.549312 102 6 0 4.697810 1.092531 -0.300856 103 1 0 5.374889 1.863598 0.084149 104 1 0 4.294452 1.425985 -1.253284 105 6 0 5.237202 -0.747696 1.109817 106 1 0 6.103562 -0.446782 1.698020 107 1 0 5.147770 -1.829991 1.180420 108 6 0 5.382138 -0.265599 -0.342015 109 1 0 6.420076 -0.201934 -0.664341 110 1 0 4.851945 -0.928193 -1.025045 111 1 0 3.117170 -0.697088 1.735774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0742924 0.0690455 0.0511646 Standard basis: def2TZVPP (5D, 7F) There are 2615 symmetry adapted cartesian basis functions of A symmetry. There are 2324 symmetry adapted basis functions of A symmetry. 2324 basis functions, 3426 primitive gaussians, 2615 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6707.0509193050 Hartrees. NAtoms= 111 NActive= 111 NUniq= 111 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6706.7819372193 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 111. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 400065 NPrTT= 1031531 LenC2= 299509 LenP2D= 536599. LDataN: DoStor=T MaxTD1= 6 Len= 172 Number of processors reduced to 55 by ecpmxn. NBasis= 2324 RedAO= T EigKep= 1.34D-06 NBF= 2324 NBsUse= 2324 1.00D-06 EigRej= -1.00D+00 NBFU= 2324 ExpMin= 2.89D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 97709547. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 5703. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 5707 3838. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 5703. Iteration 1 A^-1*A deviation from orthogonality is 6.21D-15 for 5680 29. Error on total polarization charges = 0.02287 SCF Done: E(RB3LYP) = -1948.07716775 A.U. after 15 cycles NFock= 15 Conv=0.62D-09 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 2324 NBasis= 2324 NAE= 174 NBE= 174 NFC= 0 NFV= 0 NROrb= 2324 NOA= 174 NOB= 174 NVA= 2150 NVB= 2150 **** Warning!!: The largest alpha MO coefficient is 0.65130394D+02 PrsmSu: requested number of processors reduced to: 20 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 400065 NPrTT= 1031531 LenC2= 299509 LenP2D= 536599. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 4 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 7 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 336 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 333 vectors produced by pass 0 Test12= 3.74D-13 1.00D-09 XBig12= 3.76D+02 6.56D+00. AX will form 24 AO Fock derivatives at one time. 333 vectors produced by pass 1 Test12= 3.74D-13 1.00D-09 XBig12= 4.73D+01 7.04D-01. 333 vectors produced by pass 2 Test12= 3.74D-13 1.00D-09 XBig12= 7.14D-01 7.22D-02. 333 vectors produced by pass 3 Test12= 3.74D-13 1.00D-09 XBig12= 3.50D-03 3.84D-03. 333 vectors produced by pass 4 Test12= 3.74D-13 1.00D-09 XBig12= 8.05D-06 1.53D-04. 243 vectors produced by pass 5 Test12= 3.74D-13 1.00D-09 XBig12= 1.05D-08 4.63D-06. 25 vectors produced by pass 6 Test12= 3.74D-13 1.00D-09 XBig12= 1.27D-11 1.77D-07. 3 vectors produced by pass 7 Test12= 3.74D-13 1.00D-09 XBig12= 1.50D-14 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1936 with 336 vectors. Isotropic polarizability for W= 0.000000 637.61 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. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** 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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12996 -19.12812 -19.12795 -19.06568 -19.05654 Alpha occ. eigenvalues -- -10.23707 -10.21607 -10.21135 -10.20775 -10.20769 Alpha occ. eigenvalues -- -10.20660 -10.20457 -10.20457 -10.20452 -10.16830 Alpha occ. eigenvalues -- -10.16763 -10.16715 -10.16666 -10.16535 -10.16526 Alpha occ. eigenvalues -- -10.16429 -10.16209 -10.16153 -10.16139 -10.16127 Alpha occ. eigenvalues -- -10.16126 -10.16115 -10.16066 -10.16034 -10.16027 Alpha occ. eigenvalues -- -10.15930 -10.15713 -10.15353 -10.15335 -10.15327 Alpha occ. eigenvalues -- -10.15315 -10.15310 -10.15282 -10.15274 -10.15257 Alpha occ. eigenvalues -- -10.15106 -10.15020 -10.15009 -10.14539 -10.14490 Alpha occ. eigenvalues -- -1.88380 -1.03876 -1.03531 -1.03221 -0.98680 Alpha occ. eigenvalues -- -0.97236 -0.86598 -0.86551 -0.83265 -0.78229 Alpha occ. eigenvalues -- -0.77860 -0.77714 -0.77640 -0.77052 -0.76307 Alpha occ. eigenvalues -- -0.76254 -0.76196 -0.76192 -0.73740 -0.73549 Alpha occ. eigenvalues -- -0.73365 -0.73284 -0.69010 -0.68962 -0.66390 Alpha occ. eigenvalues -- -0.66076 -0.66059 -0.65993 -0.64897 -0.62354 Alpha occ. eigenvalues -- -0.59737 -0.59516 -0.59307 -0.59157 -0.58972 Alpha occ. eigenvalues -- -0.58940 -0.58894 -0.58060 -0.57821 -0.57729 Alpha occ. eigenvalues -- -0.57707 -0.55472 -0.54099 -0.51793 -0.51450 Alpha occ. eigenvalues -- -0.50562 -0.50276 -0.49995 -0.49466 -0.48718 Alpha occ. eigenvalues -- -0.48342 -0.48168 -0.46736 -0.45948 -0.45308 Alpha occ. eigenvalues -- -0.45067 -0.44928 -0.44786 -0.44630 -0.44614 Alpha occ. eigenvalues -- -0.44522 -0.44438 -0.44349 -0.44333 -0.44205 Alpha occ. eigenvalues -- -0.43994 -0.42813 -0.42499 -0.41883 -0.41485 Alpha occ. eigenvalues -- -0.41236 -0.40824 -0.40668 -0.40513 -0.40199 Alpha occ. eigenvalues -- -0.40023 -0.39909 -0.39693 -0.39557 -0.39396 Alpha occ. eigenvalues -- -0.39304 -0.39056 -0.38962 -0.38843 -0.38483 Alpha occ. eigenvalues -- -0.38464 -0.38306 -0.38021 -0.36957 -0.36288 Alpha occ. eigenvalues -- -0.36206 -0.35399 -0.35315 -0.35008 -0.34728 Alpha occ. eigenvalues -- -0.34580 -0.34538 -0.34289 -0.33565 -0.33460 Alpha occ. eigenvalues -- -0.33113 -0.32918 -0.32712 -0.32581 -0.32482 Alpha occ. eigenvalues -- -0.32327 -0.32272 -0.32161 -0.32106 -0.31945 Alpha occ. eigenvalues -- -0.31918 -0.31819 -0.31763 -0.31652 -0.30263 Alpha occ. eigenvalues -- -0.29491 -0.29176 -0.27647 -0.27499 -0.27450 Alpha occ. eigenvalues -- -0.27053 -0.26564 -0.26200 -0.26073 -0.25817 Alpha occ. eigenvalues -- -0.25355 -0.23020 -0.22108 -0.21378 Alpha virt. eigenvalues -- -0.02747 0.01043 0.02266 0.02525 0.03391 Alpha virt. eigenvalues -- 0.04183 0.04345 0.04621 0.04702 0.05359 Alpha virt. eigenvalues -- 0.05478 0.05709 0.05780 0.06152 0.06512 Alpha virt. eigenvalues -- 0.06940 0.06947 0.07206 0.07586 0.07711 Alpha virt. eigenvalues -- 0.07846 0.08025 0.08333 0.08407 0.08517 Alpha virt. eigenvalues -- 0.08806 0.08967 0.09292 0.09371 0.09413 Alpha virt. eigenvalues -- 0.09702 0.09836 0.10111 0.10357 0.10783 Alpha virt. eigenvalues -- 0.10959 0.11046 0.11158 0.11426 0.11682 Alpha virt. eigenvalues -- 0.12066 0.12106 0.12436 0.12623 0.12963 Alpha virt. eigenvalues -- 0.13005 0.13170 0.13542 0.13702 0.13903 Alpha virt. eigenvalues -- 0.13977 0.14016 0.14386 0.14514 0.14782 Alpha virt. eigenvalues -- 0.14895 0.15025 0.15301 0.15518 0.15544 Alpha virt. eigenvalues -- 0.15790 0.16014 0.16054 0.16175 0.16340 Alpha virt. eigenvalues -- 0.16515 0.16804 0.16937 0.17087 0.17207 Alpha virt. eigenvalues -- 0.17416 0.17706 0.17894 0.18024 0.18237 Alpha virt. eigenvalues -- 0.18399 0.18491 0.18640 0.18947 0.19413 Alpha virt. eigenvalues -- 0.19517 0.19766 0.19999 0.20222 0.20529 Alpha virt. eigenvalues -- 0.20785 0.20798 0.20974 0.21253 0.21429 Alpha virt. eigenvalues -- 0.21857 0.22125 0.22372 0.22510 0.22625 Alpha virt. eigenvalues -- 0.22966 0.23107 0.23287 0.23475 0.23789 Alpha virt. eigenvalues -- 0.23902 0.24365 0.24393 0.24603 0.24696 Alpha virt. eigenvalues -- 0.24778 0.25081 0.25150 0.25229 0.25446 Alpha virt. eigenvalues -- 0.25719 0.25745 0.25909 0.26176 0.26339 Alpha virt. eigenvalues -- 0.26746 0.26873 0.27194 0.27382 0.27467 Alpha virt. eigenvalues -- 0.27620 0.27888 0.28146 0.28395 0.28592 Alpha virt. eigenvalues -- 0.28966 0.29156 0.29437 0.29786 0.29821 Alpha virt. eigenvalues -- 0.30129 0.30340 0.30479 0.30835 0.31130 Alpha virt. eigenvalues -- 0.31436 0.31596 0.31924 0.32070 0.32352 Alpha virt. eigenvalues -- 0.32492 0.32699 0.32817 0.33196 0.33473 Alpha virt. eigenvalues -- 0.34096 0.34160 0.34362 0.34733 0.35030 Alpha virt. eigenvalues -- 0.35216 0.35290 0.35560 0.35926 0.36279 Alpha virt. eigenvalues -- 0.36296 0.36388 0.36735 0.37126 0.37307 Alpha virt. eigenvalues -- 0.37441 0.37727 0.37934 0.38189 0.38302 Alpha virt. eigenvalues -- 0.38562 0.38697 0.38868 0.38994 0.39129 Alpha virt. eigenvalues -- 0.39339 0.39461 0.39857 0.40000 0.40037 Alpha virt. eigenvalues -- 0.40288 0.40426 0.40631 0.40651 0.40822 Alpha virt. eigenvalues -- 0.40902 0.41031 0.41309 0.41507 0.41707 Alpha virt. eigenvalues -- 0.41776 0.41809 0.42123 0.42222 0.42365 Alpha virt. eigenvalues -- 0.42460 0.42515 0.42709 0.42888 0.43067 Alpha virt. eigenvalues -- 0.43342 0.43466 0.43572 0.43716 0.43859 Alpha virt. eigenvalues -- 0.44124 0.44246 0.44271 0.44462 0.44561 Alpha virt. eigenvalues -- 0.44746 0.44921 0.45071 0.45223 0.45417 Alpha virt. eigenvalues -- 0.45421 0.45620 0.45660 0.45961 0.46188 Alpha virt. eigenvalues -- 0.46316 0.46405 0.46526 0.46740 0.46861 Alpha virt. eigenvalues -- 0.47042 0.47125 0.47219 0.47381 0.47610 Alpha virt. eigenvalues -- 0.47720 0.47843 0.48011 0.48306 0.48440 Alpha virt. eigenvalues -- 0.48627 0.48732 0.48868 0.48945 0.49158 Alpha virt. eigenvalues -- 0.49291 0.49487 0.49621 0.49669 0.49844 Alpha virt. eigenvalues -- 0.50044 0.50274 0.50751 0.50915 0.51021 Alpha virt. eigenvalues -- 0.51087 0.51361 0.51583 0.51837 0.51933 Alpha virt. eigenvalues -- 0.52138 0.52297 0.52692 0.52741 0.53062 Alpha virt. eigenvalues -- 0.53233 0.53484 0.53558 0.53858 0.53945 Alpha virt. eigenvalues -- 0.54447 0.54666 0.54869 0.55294 0.55475 Alpha virt. eigenvalues -- 0.55558 0.55929 0.56276 0.56420 0.56477 Alpha virt. eigenvalues -- 0.56714 0.56898 0.57477 0.57532 0.57645 Alpha virt. eigenvalues -- 0.57766 0.58205 0.58811 0.58871 0.58982 Alpha virt. eigenvalues -- 0.59081 0.59338 0.59608 0.59830 0.60245 Alpha virt. eigenvalues -- 0.60532 0.60712 0.60833 0.61125 0.61505 Alpha virt. eigenvalues -- 0.61742 0.62158 0.62365 0.62722 0.62953 Alpha virt. eigenvalues -- 0.63364 0.63686 0.64045 0.64120 0.64492 Alpha virt. eigenvalues -- 0.64659 0.64993 0.65229 0.65374 0.65710 Alpha virt. eigenvalues -- 0.66028 0.66124 0.66475 0.67148 0.67433 Alpha virt. eigenvalues -- 0.67695 0.67742 0.68139 0.68311 0.68693 Alpha virt. eigenvalues -- 0.68871 0.69391 0.69984 0.70488 0.70516 Alpha virt. eigenvalues -- 0.70614 0.71055 0.71332 0.71568 0.71852 Alpha virt. eigenvalues -- 0.72236 0.72468 0.72613 0.72904 0.73095 Alpha virt. eigenvalues -- 0.73441 0.73973 0.74477 0.74852 0.74993 Alpha virt. eigenvalues -- 0.75245 0.75588 0.75763 0.76477 0.76601 Alpha virt. eigenvalues -- 0.76848 0.77297 0.77569 0.77946 0.78010 Alpha virt. eigenvalues -- 0.78330 0.78695 0.78835 0.78959 0.79400 Alpha virt. eigenvalues -- 0.79677 0.79823 0.79974 0.80291 0.80691 Alpha virt. eigenvalues -- 0.80795 0.81139 0.81360 0.81674 0.81999 Alpha virt. eigenvalues -- 0.82287 0.82510 0.82630 0.82823 0.83060 Alpha virt. eigenvalues -- 0.83356 0.83481 0.83561 0.83742 0.84101 Alpha virt. eigenvalues -- 0.84261 0.84593 0.84790 0.85106 0.85287 Alpha virt. eigenvalues -- 0.85537 0.85895 0.86212 0.86247 0.86713 Alpha virt. eigenvalues -- 0.86922 0.87052 0.87380 0.87752 0.87892 Alpha virt. eigenvalues -- 0.88216 0.88441 0.88587 0.88740 0.89110 Alpha virt. eigenvalues -- 0.89150 0.89589 0.90281 0.90295 0.90647 Alpha virt. eigenvalues -- 0.90790 0.91156 0.91395 0.91561 0.91740 Alpha virt. eigenvalues -- 0.92154 0.92409 0.92787 0.93026 0.93166 Alpha virt. eigenvalues -- 0.93421 0.93849 0.94087 0.94219 0.94802 Alpha virt. eigenvalues -- 0.95003 0.95318 0.95538 0.95719 0.95864 Alpha virt. eigenvalues -- 0.95924 0.96152 0.96439 0.96795 0.97316 Alpha virt. eigenvalues -- 0.97320 0.97501 0.97695 0.98090 0.98349 Alpha virt. eigenvalues -- 0.98717 0.98893 0.99271 0.99355 0.99554 Alpha virt. eigenvalues -- 0.99761 0.99900 1.00238 1.00612 1.00829 Alpha virt. eigenvalues -- 1.01195 1.01606 1.01760 1.01791 1.02152 Alpha virt. eigenvalues -- 1.02463 1.02513 1.02712 1.03176 1.03526 Alpha virt. eigenvalues -- 1.03847 1.04100 1.04252 1.04440 1.04715 Alpha virt. eigenvalues -- 1.04846 1.05202 1.05524 1.05599 1.05859 Alpha virt. eigenvalues -- 1.06235 1.06458 1.06692 1.06835 1.06952 Alpha virt. eigenvalues -- 1.07118 1.07267 1.07528 1.07861 1.07936 Alpha virt. eigenvalues -- 1.08276 1.08349 1.08588 1.09043 1.09146 Alpha virt. eigenvalues -- 1.09363 1.09490 1.09865 1.09944 1.10100 Alpha virt. eigenvalues -- 1.10363 1.10513 1.10629 1.10699 1.11015 Alpha virt. eigenvalues -- 1.11141 1.11431 1.11676 1.11782 1.12055 Alpha virt. eigenvalues -- 1.12333 1.12510 1.12736 1.12986 1.13190 Alpha virt. eigenvalues -- 1.13328 1.13745 1.13858 1.14319 1.14402 Alpha virt. eigenvalues -- 1.14748 1.15028 1.15272 1.15410 1.15687 Alpha virt. eigenvalues -- 1.15776 1.15920 1.16017 1.16380 1.16482 Alpha virt. eigenvalues -- 1.16936 1.17058 1.17483 1.17722 1.17949 Alpha virt. eigenvalues -- 1.18151 1.18228 1.18300 1.18666 1.19081 Alpha virt. eigenvalues -- 1.19312 1.19346 1.19723 1.19957 1.20257 Alpha virt. eigenvalues -- 1.20295 1.20807 1.21028 1.21354 1.21487 Alpha virt. eigenvalues -- 1.21563 1.21955 1.22280 1.22345 1.22722 Alpha virt. eigenvalues -- 1.23053 1.23229 1.23323 1.23341 1.23626 Alpha virt. eigenvalues -- 1.23893 1.24180 1.24554 1.24608 1.25130 Alpha virt. eigenvalues -- 1.25229 1.25375 1.25549 1.25924 1.26015 Alpha virt. eigenvalues -- 1.26332 1.26632 1.26752 1.27035 1.27285 Alpha virt. eigenvalues -- 1.27400 1.27756 1.28118 1.28240 1.28620 Alpha virt. eigenvalues -- 1.28921 1.29175 1.29350 1.29606 1.29750 Alpha virt. eigenvalues -- 1.29915 1.30080 1.30258 1.30388 1.30604 Alpha virt. eigenvalues -- 1.31018 1.31315 1.31380 1.31471 1.31640 Alpha virt. eigenvalues -- 1.31976 1.32324 1.32416 1.32516 1.32800 Alpha virt. eigenvalues -- 1.33008 1.33341 1.33440 1.33731 1.34045 Alpha virt. eigenvalues -- 1.34205 1.34709 1.34834 1.35127 1.35490 Alpha virt. eigenvalues -- 1.35635 1.35808 1.36075 1.36100 1.36537 Alpha virt. eigenvalues -- 1.36966 1.37009 1.37118 1.37907 1.38102 Alpha virt. eigenvalues -- 1.38265 1.38624 1.38993 1.39046 1.39314 Alpha virt. eigenvalues -- 1.39399 1.39599 1.39711 1.39914 1.40082 Alpha virt. eigenvalues -- 1.40099 1.40812 1.41048 1.41338 1.41742 Alpha virt. eigenvalues -- 1.41816 1.41930 1.42206 1.42469 1.42676 Alpha virt. eigenvalues -- 1.42987 1.43182 1.43689 1.43780 1.43845 Alpha virt. eigenvalues -- 1.44180 1.44443 1.44904 1.45026 1.45231 Alpha virt. eigenvalues -- 1.45477 1.45800 1.45847 1.46058 1.46298 Alpha virt. eigenvalues -- 1.46586 1.46674 1.47057 1.47168 1.47393 Alpha virt. eigenvalues -- 1.47538 1.47857 1.48327 1.48472 1.48695 Alpha virt. eigenvalues -- 1.48838 1.48963 1.49078 1.49421 1.49775 Alpha virt. eigenvalues -- 1.49866 1.49949 1.50365 1.50374 1.50928 Alpha virt. eigenvalues -- 1.51057 1.51153 1.51283 1.51493 1.51706 Alpha virt. eigenvalues -- 1.51885 1.52271 1.52384 1.52696 1.52932 Alpha virt. eigenvalues -- 1.53242 1.53340 1.53703 1.53907 1.54130 Alpha virt. eigenvalues -- 1.54331 1.54409 1.54595 1.54856 1.55341 Alpha virt. eigenvalues -- 1.55585 1.55739 1.55929 1.56189 1.56345 Alpha virt. eigenvalues -- 1.56671 1.56816 1.57087 1.57259 1.57408 Alpha virt. eigenvalues -- 1.57754 1.57957 1.58619 1.58787 1.58964 Alpha virt. eigenvalues -- 1.59283 1.59554 1.59840 1.59949 1.60460 Alpha virt. eigenvalues -- 1.60637 1.60950 1.61452 1.61638 1.61946 Alpha virt. eigenvalues -- 1.62218 1.62488 1.62607 1.62726 1.63363 Alpha virt. eigenvalues -- 1.63818 1.63989 1.64106 1.64462 1.64810 Alpha virt. eigenvalues -- 1.65048 1.65195 1.65371 1.65864 1.66163 Alpha virt. eigenvalues -- 1.66304 1.66613 1.66741 1.67007 1.67176 Alpha virt. eigenvalues -- 1.67617 1.67981 1.68277 1.68389 1.68606 Alpha virt. eigenvalues -- 1.68982 1.69579 1.69660 1.70018 1.70184 Alpha virt. eigenvalues -- 1.70420 1.70589 1.70947 1.71111 1.71484 Alpha virt. eigenvalues -- 1.71648 1.72136 1.72354 1.72620 1.72852 Alpha virt. eigenvalues -- 1.73368 1.73826 1.74108 1.74341 1.74549 Alpha virt. eigenvalues -- 1.74761 1.74897 1.75147 1.75665 1.75855 Alpha virt. eigenvalues -- 1.76050 1.76241 1.76814 1.76835 1.77383 Alpha virt. eigenvalues -- 1.78105 1.78232 1.78688 1.79492 1.79571 Alpha virt. eigenvalues -- 1.79966 1.80228 1.80404 1.80552 1.81662 Alpha virt. eigenvalues -- 1.81928 1.82439 1.82835 1.83366 1.83500 Alpha virt. eigenvalues -- 1.84027 1.84393 1.84685 1.85199 1.85843 Alpha virt. eigenvalues -- 1.86061 1.86190 1.86822 1.87063 1.87806 Alpha virt. eigenvalues -- 1.87915 1.88287 1.88668 1.89384 1.89542 Alpha virt. eigenvalues -- 1.90185 1.90403 1.91552 1.91807 1.92189 Alpha virt. eigenvalues -- 1.92720 1.92874 1.93647 1.94245 1.94401 Alpha virt. eigenvalues -- 1.94961 1.96042 1.96756 1.97362 1.97956 Alpha virt. eigenvalues -- 1.98031 1.98511 1.99029 1.99121 1.99866 Alpha virt. eigenvalues -- 2.00122 2.00515 2.00970 2.01320 2.01896 Alpha virt. eigenvalues -- 2.02174 2.02909 2.03176 2.03278 2.03420 Alpha virt. eigenvalues -- 2.04540 2.05199 2.05616 2.06042 2.06438 Alpha virt. eigenvalues -- 2.06753 2.07458 2.08096 2.08640 2.08930 Alpha virt. eigenvalues -- 2.09417 2.09853 2.10120 2.10384 2.10944 Alpha virt. eigenvalues -- 2.11190 2.11484 2.12191 2.12974 2.13277 Alpha virt. eigenvalues -- 2.13712 2.14177 2.14393 2.14539 2.15045 Alpha virt. eigenvalues -- 2.15273 2.15613 2.15936 2.16543 2.17188 Alpha virt. eigenvalues -- 2.17279 2.17649 2.18176 2.18494 2.19054 Alpha virt. eigenvalues -- 2.19926 2.20657 2.21673 2.22110 2.22265 Alpha virt. eigenvalues -- 2.22764 2.23242 2.23745 2.24140 2.24379 Alpha virt. eigenvalues -- 2.24583 2.24966 2.25280 2.25517 2.25646 Alpha virt. eigenvalues -- 2.26072 2.26199 2.26592 2.26736 2.27141 Alpha virt. eigenvalues -- 2.27332 2.27817 2.27970 2.28690 2.29029 Alpha virt. eigenvalues -- 2.29647 2.30228 2.30776 2.30866 2.31257 Alpha virt. eigenvalues -- 2.32033 2.32369 2.32557 2.33176 2.33744 Alpha virt. eigenvalues -- 2.33960 2.34260 2.35368 2.35425 2.36275 Alpha virt. eigenvalues -- 2.36348 2.37350 2.37673 2.38819 2.39037 Alpha virt. eigenvalues -- 2.39462 2.39614 2.39811 2.40329 2.41001 Alpha virt. eigenvalues -- 2.41058 2.41353 2.41529 2.41836 2.42278 Alpha virt. eigenvalues -- 2.42632 2.43932 2.44195 2.44998 2.45540 Alpha virt. eigenvalues -- 2.45818 2.46971 2.47710 2.48910 2.49213 Alpha virt. eigenvalues -- 2.49390 2.49474 2.49871 2.50311 2.50541 Alpha virt. eigenvalues -- 2.50608 2.51163 2.51352 2.51599 2.51903 Alpha virt. eigenvalues -- 2.52175 2.52314 2.52629 2.53011 2.53387 Alpha virt. eigenvalues -- 2.53516 2.53912 2.54420 2.54506 2.54697 Alpha virt. eigenvalues -- 2.55065 2.55257 2.55436 2.55691 2.56127 Alpha virt. eigenvalues -- 2.56472 2.56764 2.57256 2.57487 2.57589 Alpha virt. eigenvalues -- 2.58053 2.58391 2.58569 2.59326 2.59517 Alpha virt. eigenvalues -- 2.59935 2.60099 2.60369 2.60527 2.61271 Alpha virt. eigenvalues -- 2.61513 2.61617 2.61899 2.62386 2.62570 Alpha virt. eigenvalues -- 2.63065 2.63148 2.63324 2.63738 2.63765 Alpha virt. eigenvalues -- 2.64030 2.64500 2.64533 2.64746 2.65071 Alpha virt. eigenvalues -- 2.65417 2.65669 2.66201 2.66425 2.66888 Alpha virt. eigenvalues -- 2.67439 2.67781 2.68112 2.68258 2.68677 Alpha virt. eigenvalues -- 2.68727 2.69143 2.69679 2.69783 2.70606 Alpha virt. eigenvalues -- 2.70916 2.71032 2.71899 2.72327 2.72639 Alpha virt. eigenvalues -- 2.72901 2.73491 2.73876 2.74530 2.74776 Alpha virt. eigenvalues -- 2.74984 2.75128 2.76051 2.76328 2.76676 Alpha virt. eigenvalues -- 2.76919 2.77135 2.77486 2.78108 2.78246 Alpha virt. eigenvalues -- 2.78565 2.78950 2.79115 2.79314 2.79613 Alpha virt. eigenvalues -- 2.79715 2.80120 2.80730 2.81035 2.81322 Alpha virt. eigenvalues -- 2.81514 2.81628 2.81897 2.82061 2.82546 Alpha virt. eigenvalues -- 2.82699 2.82806 2.83028 2.83438 2.83791 Alpha virt. eigenvalues -- 2.83885 2.84404 2.84763 2.84951 2.85090 Alpha virt. eigenvalues -- 2.85453 2.85802 2.86289 2.86531 2.86908 Alpha virt. eigenvalues -- 2.86989 2.87140 2.87565 2.87748 2.88172 Alpha virt. eigenvalues -- 2.88414 2.88722 2.88827 2.88974 2.89401 Alpha virt. eigenvalues -- 2.89695 2.89958 2.90228 2.90511 2.90706 Alpha virt. eigenvalues -- 2.90773 2.91255 2.91404 2.91717 2.92074 Alpha virt. eigenvalues -- 2.92178 2.92332 2.92559 2.92825 2.92843 Alpha virt. eigenvalues -- 2.93345 2.93656 2.93912 2.94452 2.94823 Alpha virt. eigenvalues -- 2.94979 2.95096 2.95231 2.95513 2.95720 Alpha virt. eigenvalues -- 2.96043 2.96286 2.96630 2.97189 2.97388 Alpha virt. eigenvalues -- 2.97700 2.98263 2.98454 2.98578 2.98798 Alpha virt. eigenvalues -- 2.98873 2.99086 2.99797 3.00225 3.00328 Alpha virt. eigenvalues -- 3.00620 3.00948 3.01383 3.01745 3.01948 Alpha virt. eigenvalues -- 3.02232 3.02316 3.02478 3.02871 3.02979 Alpha virt. eigenvalues -- 3.03536 3.03584 3.03932 3.04278 3.04514 Alpha virt. eigenvalues -- 3.04581 3.05065 3.05336 3.05603 3.05792 Alpha virt. eigenvalues -- 3.06222 3.06717 3.06935 3.07043 3.07312 Alpha virt. eigenvalues -- 3.07598 3.08099 3.08293 3.08374 3.08420 Alpha virt. eigenvalues -- 3.08835 3.08892 3.09258 3.09316 3.09547 Alpha virt. eigenvalues -- 3.10050 3.10178 3.10401 3.10647 3.10921 Alpha virt. eigenvalues -- 3.11415 3.11491 3.11843 3.12439 3.13066 Alpha virt. eigenvalues -- 3.13432 3.13569 3.13800 3.14088 3.14609 Alpha virt. eigenvalues -- 3.14716 3.14794 3.15206 3.15578 3.15778 Alpha virt. eigenvalues -- 3.16006 3.16065 3.16246 3.16573 3.16805 Alpha virt. eigenvalues -- 3.16911 3.16961 3.17031 3.17256 3.17373 Alpha virt. eigenvalues -- 3.17468 3.17567 3.18100 3.18476 3.18501 Alpha virt. eigenvalues -- 3.18730 3.19039 3.19374 3.19411 3.19819 Alpha virt. eigenvalues -- 3.19985 3.20072 3.20501 3.20727 3.21091 Alpha virt. eigenvalues -- 3.21100 3.21257 3.21367 3.21748 3.22075 Alpha virt. eigenvalues -- 3.22152 3.22210 3.22482 3.22735 3.22910 Alpha virt. eigenvalues -- 3.22984 3.23322 3.23435 3.23775 3.24008 Alpha virt. eigenvalues -- 3.24338 3.24447 3.24535 3.24823 3.25144 Alpha virt. eigenvalues -- 3.25390 3.25783 3.25968 3.26013 3.26209 Alpha virt. eigenvalues -- 3.26470 3.26702 3.26719 3.27085 3.27408 Alpha virt. eigenvalues -- 3.27488 3.27710 3.28134 3.28538 3.28790 Alpha virt. eigenvalues -- 3.28869 3.29167 3.29340 3.29611 3.29952 Alpha virt. eigenvalues -- 3.30190 3.30247 3.30618 3.30882 3.30911 Alpha virt. eigenvalues -- 3.31455 3.31714 3.31861 3.32064 3.32571 Alpha virt. eigenvalues -- 3.32979 3.33097 3.33274 3.33566 3.33964 Alpha virt. eigenvalues -- 3.34208 3.34475 3.34835 3.35131 3.35286 Alpha virt. eigenvalues -- 3.35647 3.35742 3.35775 3.35976 3.36319 Alpha virt. eigenvalues -- 3.36432 3.36514 3.36986 3.37273 3.37578 Alpha virt. eigenvalues -- 3.37797 3.38182 3.38283 3.38367 3.38734 Alpha virt. eigenvalues -- 3.39038 3.39601 3.39920 3.40149 3.40615 Alpha virt. eigenvalues -- 3.40807 3.40983 3.41337 3.41431 3.41916 Alpha virt. eigenvalues -- 3.42321 3.42602 3.42631 3.43208 3.43504 Alpha virt. eigenvalues -- 3.43700 3.43862 3.44048 3.44333 3.44496 Alpha virt. eigenvalues -- 3.44760 3.44856 3.45261 3.45811 3.45851 Alpha virt. eigenvalues -- 3.45998 3.46218 3.46737 3.46882 3.47023 Alpha virt. eigenvalues -- 3.47188 3.47552 3.47578 3.47770 3.48329 Alpha virt. eigenvalues -- 3.48479 3.48855 3.49056 3.49179 3.49455 Alpha virt. eigenvalues -- 3.49815 3.50308 3.50419 3.50490 3.50677 Alpha virt. eigenvalues -- 3.51053 3.51526 3.51621 3.52072 3.52295 Alpha virt. eigenvalues -- 3.52427 3.52850 3.53139 3.53264 3.53690 Alpha virt. eigenvalues -- 3.53781 3.54425 3.54637 3.54868 3.55160 Alpha virt. eigenvalues -- 3.55290 3.55564 3.55773 3.55914 3.56308 Alpha virt. eigenvalues -- 3.56626 3.56884 3.57083 3.57182 3.57435 Alpha virt. eigenvalues -- 3.57981 3.58299 3.58498 3.58820 3.59141 Alpha virt. eigenvalues -- 3.59489 3.59529 3.59862 3.60077 3.60514 Alpha virt. eigenvalues -- 3.60687 3.61218 3.61411 3.61710 3.61839 Alpha virt. eigenvalues -- 3.62267 3.62400 3.62612 3.62784 3.63158 Alpha virt. eigenvalues -- 3.63505 3.63870 3.64029 3.64248 3.64327 Alpha virt. eigenvalues -- 3.64949 3.65102 3.65620 3.65670 3.65960 Alpha virt. eigenvalues -- 3.66171 3.66400 3.66786 3.66849 3.66957 Alpha virt. eigenvalues -- 3.67199 3.67402 3.67724 3.67803 3.67943 Alpha virt. eigenvalues -- 3.68063 3.68339 3.68382 3.68632 3.68881 Alpha virt. eigenvalues -- 3.69214 3.69553 3.69769 3.70047 3.70257 Alpha virt. eigenvalues -- 3.70533 3.70696 3.70939 3.70962 3.71473 Alpha virt. eigenvalues -- 3.71505 3.71765 3.72248 3.72292 3.72534 Alpha virt. eigenvalues -- 3.72701 3.72874 3.73068 3.73309 3.73504 Alpha virt. eigenvalues -- 3.73778 3.73831 3.74131 3.74277 3.74507 Alpha virt. eigenvalues -- 3.74698 3.75014 3.75058 3.75301 3.75588 Alpha virt. eigenvalues -- 3.75798 3.75925 3.76160 3.76432 3.76750 Alpha virt. eigenvalues -- 3.76792 3.77221 3.77263 3.77410 3.77745 Alpha virt. eigenvalues -- 3.78055 3.78239 3.78551 3.78785 3.79199 Alpha virt. eigenvalues -- 3.79234 3.79408 3.79764 3.80055 3.80369 Alpha virt. eigenvalues -- 3.80519 3.80799 3.81183 3.81399 3.81648 Alpha virt. eigenvalues -- 3.81696 3.81963 3.82036 3.82317 3.82475 Alpha virt. eigenvalues -- 3.82795 3.82976 3.83296 3.83535 3.83849 Alpha virt. eigenvalues -- 3.84136 3.84421 3.84695 3.85068 3.85224 Alpha virt. eigenvalues -- 3.85574 3.85948 3.86231 3.86329 3.86550 Alpha virt. eigenvalues -- 3.86798 3.87106 3.87519 3.87747 3.87866 Alpha virt. eigenvalues -- 3.88132 3.88759 3.89004 3.89088 3.89443 Alpha virt. eigenvalues -- 3.89678 3.89810 3.90188 3.90471 3.90582 Alpha virt. eigenvalues -- 3.90976 3.91053 3.91523 3.91797 3.91977 Alpha virt. eigenvalues -- 3.92570 3.92600 3.93144 3.93518 3.93750 Alpha virt. eigenvalues -- 3.94151 3.94656 3.94861 3.95314 3.95766 Alpha virt. eigenvalues -- 3.96028 3.96523 3.96738 3.97096 3.97678 Alpha virt. eigenvalues -- 3.98106 3.98445 3.98566 3.98919 3.99149 Alpha virt. eigenvalues -- 3.99698 3.99736 4.00057 4.00222 4.00668 Alpha virt. eigenvalues -- 4.00858 4.01184 4.01449 4.01617 4.01765 Alpha virt. eigenvalues -- 4.01995 4.02173 4.02467 4.02741 4.03111 Alpha virt. eigenvalues -- 4.03391 4.03885 4.04406 4.04539 4.04766 Alpha virt. eigenvalues -- 4.05085 4.05373 4.05817 4.06015 4.06230 Alpha virt. eigenvalues -- 4.06325 4.06603 4.06716 4.06980 4.07499 Alpha virt. eigenvalues -- 4.07723 4.08021 4.08304 4.08625 4.08782 Alpha virt. eigenvalues -- 4.09004 4.09397 4.09539 4.09665 4.09859 Alpha virt. eigenvalues -- 4.10153 4.10271 4.10650 4.10891 4.11196 Alpha virt. eigenvalues -- 4.11315 4.11658 4.11784 4.11935 4.12347 Alpha virt. eigenvalues -- 4.12605 4.12976 4.13192 4.13450 4.13655 Alpha virt. eigenvalues -- 4.13980 4.14156 4.14440 4.14813 4.14985 Alpha virt. eigenvalues -- 4.15146 4.15458 4.15621 4.15720 4.15797 Alpha virt. eigenvalues -- 4.16125 4.16487 4.16565 4.16805 4.17416 Alpha virt. eigenvalues -- 4.17527 4.17644 4.17918 4.18069 4.18298 Alpha virt. eigenvalues -- 4.18624 4.18686 4.19035 4.19240 4.19370 Alpha virt. eigenvalues -- 4.19537 4.19809 4.20049 4.20251 4.20373 Alpha virt. eigenvalues -- 4.20676 4.21210 4.21423 4.21795 4.21815 Alpha virt. eigenvalues -- 4.22170 4.22265 4.22465 4.22768 4.23010 Alpha virt. eigenvalues -- 4.23142 4.23433 4.23476 4.23819 4.23953 Alpha virt. eigenvalues -- 4.24137 4.24426 4.24816 4.24855 4.25239 Alpha virt. eigenvalues -- 4.25359 4.25585 4.25855 4.26430 4.26496 Alpha virt. eigenvalues -- 4.26701 4.27019 4.27415 4.27606 4.27883 Alpha virt. eigenvalues -- 4.28009 4.28073 4.28191 4.28813 4.28915 Alpha virt. eigenvalues -- 4.29023 4.29449 4.29725 4.29797 4.30047 Alpha virt. eigenvalues -- 4.30251 4.30532 4.31187 4.31343 4.31690 Alpha virt. eigenvalues -- 4.31963 4.32173 4.32431 4.32681 4.32837 Alpha virt. eigenvalues -- 4.33217 4.33499 4.33968 4.34579 4.34712 Alpha virt. eigenvalues -- 4.34967 4.35351 4.35804 4.36082 4.36276 Alpha virt. eigenvalues -- 4.37089 4.37186 4.37351 4.37445 4.37849 Alpha virt. eigenvalues -- 4.38075 4.38223 4.38883 4.39027 4.39169 Alpha virt. eigenvalues -- 4.39601 4.39983 4.40235 4.40693 4.40767 Alpha virt. eigenvalues -- 4.41124 4.41158 4.41620 4.41954 4.42065 Alpha virt. eigenvalues -- 4.42272 4.43142 4.43504 4.43682 4.43841 Alpha virt. eigenvalues -- 4.44286 4.44564 4.44768 4.44955 4.45145 Alpha virt. eigenvalues -- 4.45274 4.45611 4.46266 4.46398 4.46977 Alpha virt. eigenvalues -- 4.47415 4.47709 4.48026 4.48260 4.48445 Alpha virt. eigenvalues -- 4.48989 4.49296 4.49473 4.49716 4.50275 Alpha virt. eigenvalues -- 4.50342 4.50530 4.50894 4.51072 4.51446 Alpha virt. eigenvalues -- 4.52310 4.52585 4.52697 4.53035 4.53662 Alpha virt. eigenvalues -- 4.53942 4.54470 4.54909 4.55156 4.55424 Alpha virt. eigenvalues -- 4.55885 4.56031 4.56398 4.56917 4.57199 Alpha virt. eigenvalues -- 4.57526 4.57843 4.58222 4.58338 4.58641 Alpha virt. eigenvalues -- 4.58746 4.59182 4.59602 4.59684 4.59881 Alpha virt. eigenvalues -- 4.59939 4.60519 4.60764 4.61044 4.61138 Alpha virt. eigenvalues -- 4.61344 4.61747 4.62264 4.62384 4.62457 Alpha virt. eigenvalues -- 4.62706 4.63309 4.63506 4.63728 4.63973 Alpha virt. eigenvalues -- 4.64330 4.64761 4.65069 4.65198 4.65449 Alpha virt. eigenvalues -- 4.65752 4.65903 4.66440 4.66457 4.66804 Alpha virt. eigenvalues -- 4.67102 4.67344 4.67843 4.68128 4.68400 Alpha virt. eigenvalues -- 4.68507 4.68874 4.69513 4.70026 4.70224 Alpha virt. eigenvalues -- 4.70545 4.70773 4.70995 4.71318 4.71890 Alpha virt. eigenvalues -- 4.71961 4.72301 4.72575 4.72741 4.72887 Alpha virt. eigenvalues -- 4.73216 4.73684 4.73884 4.74152 4.74560 Alpha virt. eigenvalues -- 4.74679 4.74784 4.74849 4.75220 4.75357 Alpha virt. eigenvalues -- 4.75639 4.76241 4.76356 4.76838 4.77182 Alpha virt. eigenvalues -- 4.77592 4.77671 4.78192 4.78271 4.78507 Alpha virt. eigenvalues -- 4.78623 4.78819 4.79087 4.79458 4.79525 Alpha virt. eigenvalues -- 4.79918 4.80085 4.80290 4.80645 4.80894 Alpha virt. eigenvalues -- 4.81135 4.81558 4.81820 4.82126 4.82512 Alpha virt. eigenvalues -- 4.82694 4.82966 4.83156 4.83808 4.83858 Alpha virt. eigenvalues -- 4.83958 4.84460 4.84807 4.85128 4.85315 Alpha virt. eigenvalues -- 4.85717 4.86335 4.86788 4.86937 4.87746 Alpha virt. eigenvalues -- 4.88331 4.88706 4.89041 4.89298 4.89995 Alpha virt. eigenvalues -- 4.90181 4.90414 4.90715 4.90918 4.91353 Alpha virt. eigenvalues -- 4.91814 4.92077 4.92627 4.92929 4.93143 Alpha virt. eigenvalues -- 4.93257 4.93494 4.94052 4.94426 4.94687 Alpha virt. eigenvalues -- 4.95096 4.95490 4.95747 4.96114 4.96348 Alpha virt. eigenvalues -- 4.96583 4.97149 4.97543 4.97755 4.97835 Alpha virt. eigenvalues -- 4.98082 4.98211 4.98524 4.98915 4.99105 Alpha virt. eigenvalues -- 4.99971 5.00345 5.00552 5.00823 5.01039 Alpha virt. eigenvalues -- 5.01494 5.01719 5.02154 5.02555 5.02813 Alpha virt. eigenvalues -- 5.03393 5.03890 5.04164 5.05151 5.05526 Alpha virt. eigenvalues -- 5.06008 5.06394 5.06453 5.07090 5.07523 Alpha virt. eigenvalues -- 5.07772 5.07957 5.08840 5.09009 5.09279 Alpha virt. eigenvalues -- 5.09902 5.10102 5.10508 5.10879 5.11430 Alpha virt. eigenvalues -- 5.12518 5.12823 5.13322 5.14255 5.14458 Alpha virt. eigenvalues -- 5.14808 5.15211 5.15389 5.15498 5.15937 Alpha virt. eigenvalues -- 5.16176 5.16440 5.16556 5.16921 5.17059 Alpha virt. eigenvalues -- 5.17458 5.17656 5.18138 5.18274 5.18434 Alpha virt. eigenvalues -- 5.18653 5.19025 5.19311 5.20002 5.20339 Alpha virt. eigenvalues -- 5.20417 5.20726 5.21122 5.21591 5.21803 Alpha virt. eigenvalues -- 5.21977 5.22117 5.23055 5.23367 5.23765 Alpha virt. eigenvalues -- 5.24357 5.24669 5.25326 5.25848 5.26388 Alpha virt. eigenvalues -- 5.26759 5.27270 5.27396 5.27915 5.28252 Alpha virt. eigenvalues -- 5.28672 5.29198 5.29342 5.29616 5.30045 Alpha virt. eigenvalues -- 5.30786 5.31154 5.31781 5.31877 5.32326 Alpha virt. eigenvalues -- 5.32515 5.33411 5.33779 5.34071 5.34258 Alpha virt. eigenvalues -- 5.34712 5.35170 5.35244 5.35488 5.35837 Alpha virt. eigenvalues -- 5.35888 5.36265 5.36419 5.36879 5.37060 Alpha virt. eigenvalues -- 5.37410 5.37597 5.38081 5.38404 5.38555 Alpha virt. eigenvalues -- 5.38698 5.38997 5.39123 5.39407 5.39752 Alpha virt. eigenvalues -- 5.40159 5.40681 5.41074 5.41279 5.41334 Alpha virt. eigenvalues -- 5.41536 5.41886 5.42418 5.42598 5.42763 Alpha virt. eigenvalues -- 5.43078 5.43257 5.43741 5.43951 5.44421 Alpha virt. eigenvalues -- 5.44608 5.44868 5.45638 5.46134 5.46576 Alpha virt. eigenvalues -- 5.46720 5.47111 5.47426 5.48990 5.49825 Alpha virt. eigenvalues -- 5.50259 5.50566 5.51215 5.51578 5.51784 Alpha virt. eigenvalues -- 5.52341 5.52628 5.52866 5.53542 5.53767 Alpha virt. eigenvalues -- 5.54183 5.54549 5.54896 5.55287 5.56162 Alpha virt. eigenvalues -- 5.56200 5.56476 5.57036 5.57478 5.58413 Alpha virt. eigenvalues -- 5.58567 5.59076 5.59308 5.59886 5.60181 Alpha virt. eigenvalues -- 5.60407 5.60532 5.61383 5.61526 5.61689 Alpha virt. eigenvalues -- 5.62012 5.62222 5.62719 5.63405 5.63875 Alpha virt. eigenvalues -- 5.63981 5.64354 5.64530 5.64878 5.65142 Alpha virt. eigenvalues -- 5.65757 5.65903 5.66204 5.66434 5.66781 Alpha virt. eigenvalues -- 5.66910 5.67129 5.67829 5.68043 5.68589 Alpha virt. eigenvalues -- 5.68869 5.69543 5.69957 5.70177 5.70236 Alpha virt. eigenvalues -- 5.71085 5.71133 5.72075 5.72184 5.72371 Alpha virt. eigenvalues -- 5.73089 5.73754 5.73864 5.74288 5.74662 Alpha virt. eigenvalues -- 5.75402 5.75855 5.76225 5.76667 5.77502 Alpha virt. eigenvalues -- 5.77909 5.78666 5.78998 5.79512 5.80107 Alpha virt. eigenvalues -- 5.80653 5.82030 5.82400 5.82740 5.82852 Alpha virt. eigenvalues -- 5.83492 5.83785 5.84101 5.84552 5.84893 Alpha virt. eigenvalues -- 5.85479 5.86180 5.86541 5.87240 5.87937 Alpha virt. eigenvalues -- 5.88327 5.88808 5.89795 5.89891 5.91064 Alpha virt. eigenvalues -- 5.91396 5.92393 5.93313 5.95238 5.96313 Alpha virt. eigenvalues -- 5.96957 5.97854 5.99745 6.00776 6.01057 Alpha virt. eigenvalues -- 6.01562 6.01902 6.02801 6.04741 6.06106 Alpha virt. eigenvalues -- 6.11990 6.17216 6.18544 6.19494 6.20490 Alpha virt. eigenvalues -- 6.24269 6.24743 6.29300 6.30436 6.32230 Alpha virt. eigenvalues -- 6.33929 6.35234 6.38519 6.41310 6.42832 Alpha virt. eigenvalues -- 6.44223 6.45352 6.49036 6.51865 6.63274 Alpha virt. eigenvalues -- 6.71866 6.75710 6.84391 6.87663 6.90019 Alpha virt. eigenvalues -- 6.93245 6.99527 7.04264 7.04555 7.07799 Alpha virt. eigenvalues -- 7.09846 7.11276 7.12948 7.18861 7.22403 Alpha virt. eigenvalues -- 7.23917 7.36997 7.38841 7.41011 7.41389 Alpha virt. eigenvalues -- 7.43094 7.45802 7.49505 7.52302 15.36664 Alpha virt. eigenvalues -- 22.92484 23.07635 23.13866 23.15800 23.17041 Alpha virt. eigenvalues -- 23.18474 23.26979 23.36403 23.37022 23.43097 Alpha virt. eigenvalues -- 23.43415 23.44632 23.45320 23.45671 23.46674 Alpha virt. eigenvalues -- 23.48521 23.48725 23.49667 23.50693 23.51136 Alpha virt. eigenvalues -- 23.53295 23.53824 23.54434 23.55044 23.56984 Alpha virt. eigenvalues -- 23.58003 23.59432 23.63877 23.65105 23.67140 Alpha virt. eigenvalues -- 23.72124 23.72968 23.75640 23.77827 23.78584 Alpha virt. eigenvalues -- 23.80362 23.85002 23.85738 23.86024 24.75353 Alpha virt. eigenvalues -- 44.31167 44.36488 44.41949 44.43395 44.63133 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.539068 2 H -0.264384 3 O -0.671182 4 Li 0.647983 5 O -0.652859 6 C 0.215013 7 O -0.369399 8 O -0.420051 9 C 0.040148 10 H 0.084761 11 H 0.075166 12 C 0.029861 13 H 0.081913 14 H 0.085002 15 C 0.044924 16 H 0.078205 17 H 0.084822 18 C 0.035295 19 H 0.073595 20 H 0.089242 21 C 0.029867 22 C -0.117672 23 C -0.413824 24 H 0.083399 25 H 0.076825 26 C 0.478098 27 C 0.156929 28 H 0.043706 29 C -0.248607 30 H 0.056972 31 H 0.059575 32 C -0.352878 33 H 0.073354 34 H 0.081553 35 C 0.164965 36 H 0.045263 37 C -0.257258 38 H 0.060047 39 H 0.055607 40 C -0.365049 41 H 0.067061 42 H 0.070648 43 C -0.261513 44 H 0.063636 45 H 0.060000 46 C 0.179989 47 H 0.044919 48 C -0.381910 49 H 0.076808 50 H 0.066171 51 C 0.135964 52 H 0.045504 53 C 0.636099 54 C -0.396785 55 H 0.052177 56 H 0.092097 57 C -0.245762 58 H 0.059930 59 H 0.057344 60 C 0.166071 61 H 0.045353 62 C -0.255321 63 H 0.056188 64 H 0.059741 65 C -0.242283 66 H 0.056457 67 H 0.059861 68 C -0.350152 69 H 0.056760 70 H 0.087436 71 C 0.151386 72 H 0.045744 73 H 0.069119 74 C -0.113670 75 C -0.172946 76 C -0.154194 77 C -0.148727 78 H 0.084854 79 H 0.071764 80 H 0.077426 81 H 0.075060 82 H 0.072080 83 H 0.084860 84 H 0.086269 85 H 0.075309 86 C 0.082852 87 C -0.292972 88 H 0.084777 89 H 0.087298 90 H 0.090567 91 C -0.287896 92 H 0.083637 93 H 0.088307 94 H 0.089530 95 C -0.308171 96 H 0.095054 97 H 0.087895 98 H 0.087952 99 O -0.401255 100 C 0.031799 101 H 0.089146 102 C 0.011496 103 H 0.080635 104 H 0.088110 105 C -0.176027 106 H 0.087332 107 H 0.077033 108 C -0.112852 109 H 0.082227 110 H 0.064117 111 H 0.084593 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274684 3 O -0.671182 4 Li 0.647983 5 O -0.652859 6 C 0.284132 7 O -0.369399 8 O -0.420051 9 C 0.200074 12 C 0.196776 15 C 0.207952 18 C 0.198132 21 C 0.029867 22 C -0.117672 23 C -0.253601 26 C 0.478098 27 C 0.200635 29 C -0.132060 32 C -0.197971 35 C 0.210229 37 C -0.141605 40 C -0.227340 43 C -0.137877 46 C 0.224907 48 C -0.238931 51 C 0.181468 53 C 0.636099 54 C -0.252511 57 C -0.128488 60 C 0.211424 62 C -0.139392 65 C -0.125965 68 C -0.205956 71 C 0.197130 74 C 0.043270 75 C -0.011368 76 C 0.002424 77 C 0.003759 86 C 0.082852 87 C -0.030330 91 C -0.026421 95 C -0.037270 99 O -0.401255 100 C 0.205537 102 C 0.180242 105 C -0.011662 108 C 0.033492 APT charges: 1 1 C 1.615516 2 H -0.703623 3 O -1.225728 4 Li 1.026629 5 O -1.237000 6 C 1.489681 7 O -0.929824 8 O -0.888575 9 C 0.545847 10 H -0.090111 11 H 0.001032 12 C 0.552988 13 H -0.106837 14 H 0.051438 15 C 0.552429 16 H 0.021505 17 H -0.104597 18 C 0.496290 19 H -0.003306 20 H -0.075025 21 C -0.426496 22 C -0.171918 23 C 0.087262 24 H -0.044491 25 H -0.046107 26 C -0.145428 27 C 0.115941 28 H -0.108638 29 C 0.118381 30 H -0.067507 31 H -0.076718 32 C 0.054264 33 H -0.039474 34 H -0.039125 35 C 0.142584 36 H -0.098182 37 C 0.114091 38 H -0.077402 39 H -0.065226 40 C 0.057145 41 H -0.008260 42 H -0.030964 43 C 0.119006 44 H -0.066956 45 H -0.078813 46 C 0.136015 47 H -0.099962 48 C 0.111887 49 H -0.049823 50 H -0.057713 51 C 0.104670 52 H -0.110424 53 C -0.166051 54 C 0.055209 55 H -0.031758 56 H -0.013103 57 C 0.124546 58 H -0.076818 59 H -0.069344 60 C 0.135528 61 H -0.095298 62 C 0.114190 63 H -0.064639 64 H -0.078587 65 C 0.124295 66 H -0.069358 67 H -0.076162 68 C 0.071093 69 H -0.063789 70 H -0.024639 71 C 0.136388 72 H -0.094794 73 H -0.244185 74 C 0.040726 75 C 0.056031 76 C 0.049902 77 C 0.060012 78 H -0.038808 79 H -0.031001 80 H -0.030077 81 H -0.035472 82 H -0.026405 83 H 0.005392 84 H -0.048318 85 H -0.012722 86 C 0.292498 87 C 0.038495 88 H -0.042156 89 H -0.012139 90 H -0.021551 91 C 0.049261 92 H -0.048062 93 H -0.017983 94 H -0.017469 95 C 0.029980 96 H -0.013596 97 H -0.009585 98 H -0.042671 99 O -0.926915 100 C 0.516389 101 H -0.084387 102 C 0.571129 103 H -0.095187 104 H -0.010983 105 C 0.053174 106 H -0.044336 107 H -0.016826 108 C 0.059015 109 H -0.026847 110 H -0.030472 111 H 0.028896 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.911893 3 O -1.225728 4 Li 1.026629 5 O -1.237000 6 C 1.245496 7 O -0.929824 8 O -0.888575 9 C 0.456768 12 C 0.497589 15 C 0.469337 18 C 0.417959 21 C -0.426496 22 C -0.171918 23 C -0.003336 26 C -0.145428 27 C 0.007302 29 C -0.025844 32 C -0.024336 35 C 0.044402 37 C -0.028537 40 C 0.017921 43 C -0.026763 46 C 0.036053 48 C 0.004351 51 C -0.005754 53 C -0.166051 54 C 0.010348 57 C -0.021616 60 C 0.040230 62 C -0.029036 65 C -0.021225 68 C -0.017336 71 C 0.041593 74 C 0.019712 75 C -0.005009 76 C -0.019907 77 C -0.005537 86 C 0.292498 87 C -0.037351 91 C -0.034253 95 C -0.035872 99 O -0.926915 100 C 0.460898 102 C 0.464960 105 C -0.007988 108 C 0.001695 Electronic spatial extent (au): = 24994.7103 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9682 Y= 2.5992 Z= 1.4492 Tot= 3.5679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -260.6161 YY= -268.5390 ZZ= -276.4209 XY= 7.8493 XZ= -4.0871 YZ= 0.6952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9092 YY= -0.0137 ZZ= -7.8956 XY= 7.8493 XZ= -4.0871 YZ= 0.6952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.4183 YYY= 135.9817 ZZZ= 46.0993 XYY= 43.6409 XXY= 27.6537 XXZ= 27.9570 XZZ= 9.8650 YZZ= 29.7630 YYZ= 9.5879 XYZ= 1.8135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14277.1852 YYYY= -13082.7465 ZZZZ= -6311.9726 XXXY= 251.7670 XXXZ= -36.2361 YYYX= 287.1821 YYYZ= -34.4811 ZZZX= -30.3704 ZZZY= 27.7035 XXYY= -4611.3393 XXZZ= -3478.8484 YYZZ= -3238.4636 XXYZ= -78.3349 YYXZ= -73.4506 ZZXY= 85.3176 N-N= 6.706781937219D+03 E-N=-1.794904576497D+04 KE= 1.937832753482D+03 Exact polarizability: 642.932 -7.761 643.147 -5.465 -33.471 626.762 Approx polarizability: 697.094 8.398 700.967 -4.619 -43.873 712.317 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 400065 NPrTT= 1031531 LenC2= 299509 LenP2D= 536599. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 73 by ecpmxn. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -867.4788 -4.4297 -3.0883 -0.0010 -0.0004 0.0008 Low frequencies --- 2.7997 12.1483 19.3095 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 186.6129241 303.6476624 268.8202862 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 -- -867.4788 10.5463 19.2290 Red. masses -- 1.8749 4.3305 3.8335 Frc consts -- 0.8313 0.0003 0.0008 IR Inten -- 4755.6831 0.0282 0.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.14 -0.00 0.00 -0.01 -0.00 0.02 -0.01 2 1 0.27 -0.58 0.64 -0.01 0.01 0.00 -0.01 0.03 -0.00 3 8 0.04 0.02 0.04 -0.01 0.00 -0.00 -0.00 0.02 -0.01 4 3 0.02 -0.04 0.04 0.00 -0.00 -0.01 0.00 0.01 -0.00 5 8 -0.04 -0.05 -0.01 -0.02 0.01 0.00 -0.04 0.05 0.03 6 6 0.00 0.15 -0.09 -0.02 0.01 0.01 -0.02 0.04 0.01 7 8 -0.00 -0.00 -0.00 0.05 -0.04 -0.04 0.04 -0.02 -0.01 8 8 -0.00 0.00 -0.00 -0.02 0.03 -0.03 0.02 0.02 -0.00 9 6 -0.00 -0.00 0.00 0.03 -0.03 -0.05 0.07 -0.05 -0.01 10 1 -0.00 -0.00 -0.00 0.04 -0.05 -0.02 0.06 -0.03 -0.05 11 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.12 -0.10 -0.02 12 6 0.00 0.00 0.00 0.07 -0.07 -0.08 0.02 0.02 0.03 13 1 -0.00 -0.00 -0.00 0.09 -0.10 -0.06 -0.00 0.04 0.01 14 1 -0.00 0.02 -0.02 0.08 -0.08 -0.08 0.00 0.04 0.03 15 6 0.00 -0.00 -0.00 -0.06 0.05 -0.03 0.05 0.02 0.00 16 1 -0.01 -0.00 -0.02 -0.09 0.03 -0.02 0.09 0.03 0.01 17 1 0.00 0.00 -0.00 -0.05 0.04 -0.03 0.04 0.04 -0.00 18 6 0.00 -0.00 0.00 0.01 0.06 -0.06 -0.03 -0.04 -0.02 19 1 -0.00 0.01 0.00 0.01 0.03 -0.06 -0.04 -0.09 -0.01 20 1 -0.00 0.00 -0.00 0.03 0.05 -0.09 -0.07 -0.02 -0.06 21 6 0.01 -0.03 0.03 0.01 -0.02 -0.00 0.00 0.02 -0.00 22 6 -0.00 -0.00 0.01 0.02 -0.03 -0.00 0.01 0.04 0.02 23 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.00 0.02 -0.03 24 1 0.00 -0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.01 -0.03 25 1 -0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.00 0.01 -0.03 26 6 0.01 -0.02 0.02 0.01 0.02 -0.02 -0.01 0.03 -0.02 27 6 0.00 -0.00 0.00 0.02 0.02 -0.06 -0.01 0.02 -0.04 28 1 0.01 -0.01 -0.01 0.02 0.01 -0.07 -0.01 0.02 -0.05 29 6 0.00 -0.00 -0.00 0.02 0.02 -0.07 -0.01 0.03 -0.05 30 1 -0.00 0.00 -0.00 0.02 0.01 -0.07 -0.01 0.03 -0.05 31 1 -0.00 -0.00 -0.00 0.02 0.03 -0.08 -0.01 0.03 -0.06 32 6 0.01 -0.00 0.00 0.01 0.02 -0.03 -0.01 0.03 -0.03 33 1 0.01 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.04 -0.02 34 1 0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.01 0.03 -0.03 35 6 -0.00 -0.00 -0.00 0.01 0.04 -0.05 -0.01 0.04 -0.04 36 1 0.00 -0.01 -0.00 0.01 0.04 -0.06 -0.01 0.05 -0.04 37 6 0.00 -0.00 -0.00 0.01 0.06 -0.05 -0.01 0.05 -0.03 38 1 0.00 -0.00 -0.00 0.01 0.07 -0.06 -0.02 0.05 -0.04 39 1 -0.00 -0.00 -0.00 0.00 0.07 -0.04 -0.02 0.05 -0.03 40 6 -0.00 -0.01 0.01 0.00 0.04 -0.02 -0.01 0.03 -0.02 41 1 -0.01 0.00 0.01 0.00 0.03 -0.01 -0.01 0.03 -0.02 42 1 0.00 -0.01 -0.00 -0.00 0.04 -0.01 -0.01 0.04 -0.01 43 6 0.00 -0.00 -0.00 0.01 0.04 -0.05 -0.01 0.03 -0.04 44 1 -0.00 0.00 -0.00 0.01 0.03 -0.05 -0.01 0.02 -0.04 45 1 0.00 0.00 -0.00 0.01 0.05 -0.07 -0.01 0.03 -0.05 46 6 0.00 0.00 -0.00 0.01 0.05 -0.04 -0.01 0.04 -0.03 47 1 0.00 -0.00 -0.00 0.00 0.06 -0.03 -0.01 0.04 -0.03 48 6 0.01 0.00 -0.00 -0.03 0.01 0.04 -0.04 0.00 -0.00 49 1 -0.00 0.00 0.00 -0.03 0.01 0.04 -0.07 0.02 0.02 50 1 0.00 0.01 -0.01 -0.04 0.02 0.03 -0.01 0.02 -0.00 51 6 0.00 -0.00 0.00 -0.04 0.01 0.05 -0.05 -0.04 -0.03 52 1 0.02 -0.00 0.00 -0.05 0.02 0.06 -0.05 -0.04 -0.02 53 6 0.00 -0.01 0.02 -0.02 0.00 0.02 -0.03 -0.00 -0.01 54 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.07 -0.03 -0.01 55 1 -0.01 0.01 0.01 -0.01 -0.01 0.04 -0.10 -0.01 0.00 56 1 0.00 0.00 0.01 -0.00 -0.02 0.02 -0.06 -0.03 -0.02 57 6 0.00 0.00 0.00 -0.02 -0.00 0.06 -0.09 -0.07 -0.03 58 1 0.00 -0.00 -0.00 -0.02 -0.00 0.08 -0.10 -0.11 -0.05 59 1 -0.00 0.00 -0.00 -0.02 -0.00 0.07 -0.12 -0.06 -0.01 60 6 0.00 -0.00 -0.00 -0.01 -0.01 0.05 -0.08 -0.08 -0.04 61 1 0.01 -0.00 -0.00 -0.00 -0.02 0.06 -0.11 -0.10 -0.04 62 6 0.00 -0.00 0.00 -0.01 -0.01 0.05 -0.03 -0.10 -0.07 63 1 0.00 0.00 0.00 0.00 -0.02 0.04 -0.03 -0.11 -0.07 64 1 0.00 0.00 -0.00 -0.01 -0.01 0.06 -0.04 -0.13 -0.08 65 6 0.00 -0.00 -0.00 -0.04 0.01 0.05 -0.00 -0.06 -0.06 66 1 -0.00 -0.00 -0.00 -0.05 0.02 0.04 0.03 -0.04 -0.06 67 1 0.00 0.00 0.00 -0.04 0.01 0.06 -0.01 -0.10 -0.08 68 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.02 -0.02 -0.04 69 1 0.00 -0.00 0.00 -0.03 0.01 0.01 0.05 -0.00 -0.04 70 1 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.03 -0.04 71 6 0.00 0.00 0.00 -0.02 0.00 0.04 0.01 -0.07 -0.07 72 1 0.01 -0.00 0.00 -0.02 0.00 0.04 0.04 -0.08 -0.09 73 1 0.09 -0.21 0.20 -0.03 0.01 0.00 0.01 0.05 0.01 74 6 0.00 0.00 -0.00 -0.06 0.10 -0.04 0.06 -0.04 0.02 75 6 -0.00 -0.00 0.00 -0.01 0.11 -0.06 0.01 -0.06 0.01 76 6 0.00 -0.00 -0.00 0.05 -0.03 -0.12 0.06 -0.05 0.08 77 6 -0.00 0.00 -0.00 0.06 -0.06 -0.12 0.05 0.01 0.08 78 1 0.00 -0.00 -0.00 0.06 -0.05 -0.14 0.05 -0.02 0.12 79 1 -0.00 -0.00 -0.00 0.04 0.02 -0.14 0.07 -0.11 0.11 80 1 -0.00 -0.00 -0.00 0.07 -0.08 -0.14 0.05 0.04 0.11 81 1 -0.00 0.00 -0.00 0.06 -0.05 -0.13 0.05 0.01 0.09 82 1 0.00 0.00 0.00 -0.08 0.12 -0.04 0.07 -0.04 0.02 83 1 0.01 -0.00 0.00 -0.09 0.11 -0.04 0.08 -0.05 0.02 84 1 0.00 0.00 -0.00 0.02 0.12 -0.06 0.01 -0.05 0.00 85 1 -0.00 0.00 0.00 -0.01 0.15 -0.05 -0.01 -0.09 0.03 86 6 -0.00 -0.00 0.00 0.02 -0.05 0.00 0.02 0.07 0.05 87 6 -0.00 0.00 0.00 0.02 -0.04 -0.00 0.04 -0.01 0.12 88 1 -0.01 -0.00 -0.00 0.03 -0.06 0.00 0.05 0.01 0.14 89 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.02 -0.08 0.08 90 1 0.00 0.00 0.00 0.02 -0.03 -0.02 0.05 -0.03 0.18 91 6 -0.00 -0.00 0.00 0.04 -0.07 -0.02 0.05 0.17 0.12 92 1 0.00 -0.01 0.01 0.05 -0.09 -0.02 0.07 0.20 0.14 93 1 -0.00 0.00 -0.00 0.04 -0.06 -0.04 0.07 0.15 0.18 94 1 -0.00 0.00 -0.00 0.04 -0.08 -0.02 0.05 0.23 0.07 95 6 -0.00 -0.00 0.00 0.02 -0.07 0.03 -0.00 0.10 -0.04 96 1 0.00 -0.00 -0.00 0.03 -0.07 0.03 -0.01 0.16 -0.08 97 1 0.00 -0.00 -0.00 0.01 -0.05 0.05 -0.03 0.03 -0.08 98 1 -0.00 0.01 0.00 0.03 -0.08 0.03 0.01 0.12 -0.01 99 8 0.00 0.00 -0.00 -0.01 -0.01 0.08 0.01 -0.02 0.01 100 6 -0.00 -0.00 -0.00 -0.06 -0.01 0.11 -0.01 -0.01 0.03 101 1 0.00 0.00 -0.00 -0.05 0.01 0.10 -0.01 -0.00 0.02 102 6 0.00 0.00 0.00 0.05 -0.02 0.15 0.03 -0.04 0.04 103 1 0.00 0.00 -0.00 0.04 -0.05 0.20 0.03 -0.04 0.05 104 1 0.00 -0.00 -0.00 0.11 0.01 0.13 0.05 -0.03 0.03 105 6 -0.00 0.00 0.00 -0.08 -0.07 0.14 -0.02 -0.04 0.05 106 1 0.00 -0.00 -0.00 -0.09 -0.14 0.19 -0.03 -0.07 0.06 107 1 -0.00 -0.00 -0.00 -0.15 -0.06 0.10 -0.05 -0.04 0.04 108 6 0.00 -0.00 -0.00 0.01 -0.04 0.16 0.01 -0.04 0.05 109 1 0.00 -0.00 -0.00 0.03 -0.06 0.21 0.02 -0.06 0.07 110 1 -0.00 -0.00 0.00 0.03 -0.01 0.11 0.02 -0.04 0.04 111 1 -0.02 0.01 -0.01 -0.09 0.03 0.11 -0.03 0.01 0.03 4 5 6 A A A Frequencies -- 24.1637 27.6894 30.6097 Red. masses -- 3.5860 4.0774 3.3353 Frc consts -- 0.0012 0.0018 0.0018 IR Inten -- 1.2820 0.2098 1.8916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.02 0.00 0.01 0.01 0.01 -0.03 2 1 -0.03 0.01 0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.04 3 8 -0.04 0.03 0.02 -0.03 0.01 0.02 0.01 0.02 -0.05 4 3 -0.01 0.00 -0.01 0.00 -0.02 -0.00 -0.01 0.02 -0.05 5 8 -0.04 0.02 0.01 -0.02 -0.00 0.02 0.01 -0.02 -0.08 6 6 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.02 -0.05 7 8 0.02 -0.02 -0.02 0.02 -0.04 -0.08 -0.01 0.00 -0.03 8 8 0.03 0.02 -0.01 0.07 0.01 -0.00 -0.02 0.01 -0.04 9 6 0.10 -0.08 -0.05 -0.04 0.01 -0.09 0.03 -0.04 -0.02 10 1 0.07 -0.10 -0.13 -0.04 0.07 -0.09 0.00 -0.01 -0.10 11 1 0.17 -0.11 -0.06 -0.01 0.01 -0.09 0.11 -0.11 -0.05 12 6 -0.01 0.03 0.02 -0.02 -0.08 -0.08 -0.05 0.06 0.03 13 1 -0.04 0.01 -0.02 -0.02 -0.03 -0.08 -0.08 0.08 0.00 14 1 -0.05 0.08 0.05 0.02 -0.13 -0.09 -0.07 0.09 0.03 15 6 0.03 0.03 -0.01 0.17 0.00 0.01 0.02 0.01 -0.03 16 1 0.03 0.03 -0.00 0.24 0.04 0.01 0.06 0.03 -0.02 17 1 0.03 0.03 -0.01 0.16 0.04 -0.01 0.01 0.03 -0.04 18 6 0.02 0.01 -0.03 0.00 -0.06 0.05 -0.04 0.00 0.01 19 1 0.01 -0.03 -0.03 -0.02 -0.06 0.05 -0.03 0.06 0.00 20 1 0.01 0.02 -0.06 -0.06 -0.04 0.06 -0.05 -0.00 0.07 21 6 -0.03 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.02 -0.02 22 6 -0.03 -0.02 -0.02 -0.03 -0.00 -0.01 0.02 0.02 -0.01 23 6 0.00 0.05 0.03 0.00 0.02 0.01 0.02 0.02 -0.01 24 1 0.00 0.03 0.03 -0.00 0.00 -0.00 0.02 0.03 0.00 25 1 -0.01 0.06 0.03 -0.01 0.02 0.02 0.02 0.03 -0.03 26 6 -0.01 0.03 0.02 0.00 0.02 0.01 0.00 0.00 -0.02 27 6 0.03 0.06 0.04 0.02 0.03 0.01 0.01 0.01 -0.00 28 1 0.04 0.07 0.05 0.02 0.03 0.00 0.02 0.02 0.01 29 6 0.05 0.03 0.04 0.04 0.03 -0.01 0.00 -0.01 0.02 30 1 0.05 0.02 0.03 0.04 0.01 -0.02 0.01 0.00 0.03 31 1 0.07 0.04 0.05 0.06 0.04 -0.01 0.00 -0.01 0.03 32 6 0.02 0.01 0.02 0.02 0.01 -0.01 -0.00 -0.01 0.00 33 1 0.01 -0.00 0.01 0.02 0.02 -0.01 -0.01 -0.03 -0.00 34 1 0.02 -0.00 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.01 35 6 0.04 0.02 0.03 0.04 0.03 -0.01 -0.01 -0.02 0.01 36 1 0.06 0.00 0.03 0.05 0.03 -0.02 -0.01 -0.03 0.03 37 6 0.04 0.03 0.04 0.04 0.05 0.01 -0.02 -0.04 -0.01 38 1 0.06 0.04 0.05 0.06 0.06 0.00 -0.02 -0.04 0.00 39 1 0.04 0.02 0.03 0.05 0.05 0.01 -0.02 -0.05 -0.01 40 6 -0.01 0.05 0.03 0.01 0.04 0.03 -0.00 -0.01 -0.04 41 1 -0.03 0.07 0.03 -0.01 0.04 0.04 0.00 -0.00 -0.05 42 1 -0.02 0.03 0.02 0.01 0.04 0.03 -0.01 -0.02 -0.04 43 6 0.03 0.07 0.05 0.03 0.05 0.02 0.00 -0.01 -0.02 44 1 0.01 0.09 0.06 0.01 0.05 0.04 0.01 0.00 -0.04 45 1 0.05 0.08 0.06 0.04 0.06 0.02 -0.00 -0.01 -0.01 46 6 0.02 0.06 0.04 0.03 0.05 0.02 -0.01 -0.02 -0.03 47 1 0.02 0.07 0.04 0.03 0.07 0.04 -0.02 -0.03 -0.04 48 6 -0.04 -0.01 0.00 -0.00 0.01 0.00 -0.02 -0.07 -0.08 49 1 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.06 -0.14 50 1 -0.04 -0.01 0.00 -0.00 0.00 0.01 -0.06 -0.12 -0.07 51 6 -0.04 -0.02 0.00 -0.00 0.02 -0.00 -0.02 -0.06 -0.05 52 1 -0.05 -0.02 -0.00 0.01 0.02 -0.01 -0.04 -0.10 -0.09 53 6 -0.03 0.00 0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.03 54 6 -0.04 0.01 0.01 -0.02 0.02 0.00 0.04 0.06 -0.05 55 1 -0.04 0.01 0.00 -0.01 0.01 0.00 0.06 0.07 -0.11 56 1 -0.03 0.01 0.01 -0.03 0.02 0.01 0.05 0.10 -0.02 57 6 -0.05 -0.01 -0.00 -0.00 0.03 -0.01 0.02 0.02 -0.07 58 1 -0.05 -0.02 -0.00 0.00 0.04 -0.01 0.02 0.03 -0.05 59 1 -0.05 -0.00 -0.01 0.01 0.03 -0.01 0.04 0.03 -0.14 60 6 -0.04 -0.00 0.00 -0.01 0.03 -0.00 0.04 0.08 -0.02 61 1 -0.04 0.00 0.00 -0.02 0.04 -0.01 0.08 0.14 -0.04 62 6 -0.03 -0.01 0.01 -0.02 0.04 -0.00 0.02 0.07 0.07 63 1 -0.02 -0.00 0.02 -0.04 0.04 -0.00 0.04 0.12 0.11 64 1 -0.03 -0.02 0.01 -0.02 0.05 -0.01 0.02 0.08 0.09 65 6 -0.04 -0.02 0.01 -0.01 0.03 -0.00 -0.05 -0.06 0.04 66 1 -0.03 -0.03 0.01 -0.01 0.02 -0.00 -0.08 -0.12 0.05 67 1 -0.04 -0.03 0.01 -0.01 0.03 -0.01 -0.05 -0.05 0.06 68 6 -0.03 -0.00 0.02 -0.02 0.02 0.01 -0.02 -0.02 0.06 69 1 -0.02 -0.01 0.02 -0.02 0.01 0.01 -0.06 -0.07 0.07 70 1 -0.02 0.00 0.02 -0.03 0.02 0.01 -0.01 0.02 0.09 71 6 -0.03 -0.01 0.02 -0.02 0.03 0.00 -0.02 -0.01 0.09 72 1 -0.02 -0.02 0.02 -0.03 0.03 0.00 -0.04 -0.01 0.15 73 1 -0.03 0.01 0.01 -0.02 -0.00 0.01 -0.03 -0.04 -0.05 74 6 0.03 0.03 -0.01 0.18 -0.11 0.07 0.03 -0.05 -0.01 75 6 0.03 0.03 -0.02 0.06 -0.15 0.07 -0.04 -0.07 -0.02 76 6 0.14 -0.05 0.05 -0.13 -0.04 -0.08 0.01 -0.04 0.11 77 6 0.09 0.04 0.07 -0.11 -0.10 -0.08 -0.01 0.04 0.10 78 1 0.15 -0.05 0.07 -0.18 0.01 -0.08 -0.01 0.01 0.17 79 1 0.17 -0.09 0.08 -0.15 -0.07 -0.08 0.02 -0.13 0.15 80 1 0.12 0.06 0.08 -0.16 -0.10 -0.08 0.01 0.08 0.14 81 1 0.10 0.09 0.09 -0.11 -0.17 -0.08 -0.00 0.05 0.11 82 1 0.03 0.03 -0.01 0.23 -0.13 0.08 0.05 -0.05 -0.00 83 1 0.03 0.03 -0.01 0.22 -0.15 0.08 0.05 -0.07 0.00 84 1 0.05 0.03 -0.02 0.01 -0.15 0.07 -0.10 -0.07 -0.02 85 1 0.02 0.03 -0.00 0.05 -0.24 0.09 -0.03 -0.12 -0.04 86 6 -0.04 -0.06 -0.04 -0.05 0.01 -0.03 0.03 0.02 0.01 87 6 -0.03 -0.03 -0.08 -0.06 0.05 -0.04 -0.01 0.08 -0.00 88 1 -0.04 -0.05 -0.09 -0.08 0.07 -0.05 -0.00 0.08 0.01 89 1 -0.03 0.01 -0.06 -0.04 0.06 -0.04 -0.02 0.13 0.04 90 1 -0.03 -0.01 -0.11 -0.08 0.04 -0.04 -0.05 0.09 -0.05 91 6 -0.05 -0.10 -0.07 -0.08 -0.01 -0.03 0.04 -0.05 -0.05 92 1 -0.05 -0.13 -0.09 -0.09 0.01 -0.04 0.05 -0.05 -0.04 93 1 -0.05 -0.09 -0.10 -0.10 -0.02 -0.04 0.00 -0.05 -0.10 94 1 -0.05 -0.13 -0.04 -0.07 -0.03 -0.02 0.07 -0.10 -0.04 95 6 -0.04 -0.08 0.00 -0.02 0.03 -0.02 0.09 0.01 0.08 96 1 -0.05 -0.10 0.03 -0.01 0.00 -0.01 0.12 -0.04 0.09 97 1 -0.04 -0.05 0.03 0.00 0.04 -0.01 0.09 0.06 0.12 98 1 -0.05 -0.10 -0.01 -0.03 0.04 -0.02 0.09 0.01 0.09 99 8 -0.00 -0.04 -0.08 -0.00 -0.02 0.02 -0.01 0.02 0.01 100 6 0.01 0.02 -0.03 -0.01 -0.01 0.03 -0.05 0.04 0.04 101 1 -0.06 0.06 -0.04 -0.03 0.00 0.03 -0.02 0.06 0.02 102 6 -0.04 -0.10 -0.13 0.02 -0.01 0.04 0.03 0.01 0.07 103 1 -0.05 -0.04 -0.24 -0.00 0.00 0.06 0.04 -0.01 0.12 104 1 -0.08 -0.22 -0.16 0.03 -0.01 0.04 0.08 0.04 0.06 105 6 0.06 0.06 0.04 0.01 0.00 0.06 -0.08 -0.03 0.06 106 1 0.04 0.21 -0.01 -0.01 0.01 0.07 -0.08 -0.11 0.10 107 1 0.15 0.06 0.17 0.02 0.00 0.06 -0.15 -0.03 0.02 108 6 0.00 -0.09 -0.01 0.03 0.00 0.06 -0.00 -0.00 0.07 109 1 -0.01 -0.09 -0.05 0.03 0.01 0.08 0.02 -0.03 0.12 110 1 0.01 -0.18 0.07 0.05 -0.00 0.05 0.01 0.03 0.04 111 1 0.04 -0.03 -0.04 -0.00 -0.01 0.03 -0.08 0.08 0.07 7 8 9 A A A Frequencies -- 36.0951 38.6214 45.6099 Red. masses -- 3.5041 3.3524 3.1624 Frc consts -- 0.0027 0.0029 0.0039 IR Inten -- 0.9965 0.5428 1.6034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.01 0.02 -0.02 0.02 -0.02 2 1 -0.01 -0.04 -0.05 -0.00 -0.01 0.03 0.00 0.03 -0.02 3 8 -0.02 -0.03 -0.04 -0.01 -0.02 0.03 -0.01 0.01 -0.01 4 3 -0.03 -0.03 -0.03 -0.00 -0.02 0.04 0.00 0.02 -0.01 5 8 0.01 -0.05 -0.06 -0.00 -0.01 0.03 0.01 0.02 -0.02 6 6 -0.01 -0.04 -0.05 -0.00 -0.01 0.02 0.01 0.02 -0.02 7 8 -0.04 -0.02 -0.01 -0.00 -0.02 0.07 0.01 0.02 -0.02 8 8 -0.04 -0.05 -0.02 -0.01 -0.03 0.04 0.00 0.02 -0.01 9 6 -0.02 -0.04 -0.01 -0.04 0.01 0.08 -0.01 0.02 -0.01 10 1 -0.03 -0.04 -0.02 -0.01 -0.03 0.16 -0.01 0.05 -0.02 11 1 -0.01 -0.05 -0.01 -0.13 0.05 0.10 0.01 0.02 -0.02 12 6 -0.04 -0.01 0.00 0.06 -0.05 0.01 0.01 0.01 -0.02 13 1 -0.05 -0.01 -0.00 0.10 -0.08 0.05 0.02 0.03 -0.01 14 1 -0.05 0.00 0.01 0.08 -0.07 -0.01 0.02 0.00 -0.03 15 6 -0.06 -0.05 -0.02 -0.05 -0.04 0.03 0.03 0.01 -0.01 16 1 -0.08 -0.06 -0.03 -0.08 -0.05 0.03 0.05 0.02 -0.01 17 1 -0.05 -0.07 -0.02 -0.06 -0.05 0.05 0.02 0.02 -0.02 18 6 -0.02 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.00 0.00 19 1 -0.01 0.04 0.00 0.03 -0.00 0.02 -0.01 0.02 0.00 20 1 0.01 -0.03 0.05 0.04 -0.01 0.02 -0.03 0.00 0.02 21 6 -0.01 -0.04 -0.04 -0.01 -0.02 0.01 -0.02 0.03 -0.02 22 6 -0.01 -0.00 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.00 23 6 0.03 -0.00 -0.02 -0.01 -0.03 -0.03 -0.11 -0.03 0.00 24 1 0.04 -0.02 -0.02 -0.02 -0.05 -0.05 -0.15 -0.02 -0.04 25 1 0.01 0.02 -0.02 -0.02 -0.05 0.00 -0.11 -0.07 0.04 26 6 0.01 -0.03 -0.03 0.00 0.00 -0.01 -0.03 0.01 -0.01 27 6 0.06 0.01 -0.00 -0.00 -0.01 -0.06 -0.12 -0.05 0.01 28 1 0.08 0.03 0.00 -0.01 -0.03 -0.07 -0.18 -0.08 0.02 29 6 0.09 -0.02 -0.00 0.01 0.02 -0.10 -0.11 0.00 -0.04 30 1 0.10 -0.04 -0.00 0.00 -0.00 -0.13 -0.16 0.02 -0.08 31 1 0.11 -0.01 0.00 0.02 0.04 -0.12 -0.12 -0.01 -0.03 32 6 0.04 -0.06 -0.03 0.01 0.03 -0.05 -0.02 0.06 -0.06 33 1 0.02 -0.07 -0.03 0.02 0.06 -0.03 0.03 0.09 -0.07 34 1 0.04 -0.07 -0.03 0.01 0.01 -0.07 -0.06 0.08 -0.10 35 6 0.07 -0.04 -0.01 0.03 0.06 -0.08 -0.04 0.04 -0.05 36 1 0.09 -0.07 -0.01 0.03 0.08 -0.11 -0.03 0.08 -0.09 37 6 0.06 -0.02 -0.01 0.04 0.09 -0.04 0.02 0.02 0.01 38 1 0.09 -0.02 -0.00 0.04 0.11 -0.06 0.02 0.01 0.01 39 1 0.05 -0.04 -0.02 0.05 0.12 -0.02 0.08 0.05 -0.00 40 6 0.00 -0.01 -0.03 0.01 0.04 0.03 0.03 -0.02 0.05 41 1 -0.02 0.02 -0.03 0.00 0.02 0.06 0.02 -0.05 0.08 42 1 -0.01 -0.03 -0.04 0.03 0.06 0.05 0.08 0.01 0.04 43 6 0.06 0.04 0.00 0.01 0.03 -0.02 -0.06 -0.07 0.07 44 1 0.04 0.06 0.00 -0.00 0.01 0.01 -0.07 -0.10 0.12 45 1 0.08 0.05 0.01 0.02 0.04 -0.04 -0.07 -0.08 0.08 46 6 0.04 0.01 -0.01 0.03 0.06 0.00 0.02 -0.03 0.06 47 1 0.03 0.02 -0.01 0.03 0.08 0.03 0.06 -0.05 0.10 48 6 0.01 0.04 0.02 -0.00 -0.08 -0.05 0.01 0.02 -0.02 49 1 0.03 0.01 0.04 -0.01 -0.06 -0.10 0.01 0.02 -0.03 50 1 -0.02 0.06 0.00 -0.00 -0.13 -0.02 0.01 0.02 -0.03 51 6 0.01 0.08 0.05 -0.01 -0.09 -0.07 0.01 0.01 -0.02 52 1 0.02 0.11 0.08 -0.01 -0.13 -0.11 0.00 0.01 -0.02 53 6 -0.00 -0.01 -0.02 -0.00 -0.02 0.01 0.01 0.02 -0.03 54 6 0.03 -0.04 0.01 -0.00 0.05 -0.02 0.02 0.02 -0.02 55 1 0.06 -0.06 0.03 -0.00 0.06 -0.07 0.02 0.02 -0.03 56 1 0.03 -0.06 -0.02 -0.00 0.09 0.01 0.02 0.02 -0.03 57 6 0.05 0.05 0.08 -0.00 -0.01 -0.10 0.01 0.01 -0.02 58 1 0.06 0.07 0.10 -0.00 -0.01 -0.11 0.01 0.01 -0.01 59 1 0.08 0.02 0.10 -0.00 0.00 -0.15 0.01 0.01 -0.02 60 6 0.04 0.00 0.04 -0.00 0.05 -0.04 0.02 0.01 -0.02 61 1 0.07 -0.02 0.06 -0.00 0.11 -0.06 0.02 0.01 -0.02 62 6 0.00 0.03 0.01 -0.00 0.03 0.03 0.02 0.01 -0.01 63 1 -0.00 0.00 -0.01 -0.00 0.08 0.07 0.04 0.01 -0.02 64 1 0.01 0.06 0.04 -0.00 0.03 0.02 0.02 -0.00 -0.00 65 6 -0.02 0.11 0.03 -0.00 -0.10 0.01 0.01 0.01 -0.02 66 1 -0.05 0.13 0.01 -0.01 -0.16 0.03 0.00 0.01 -0.02 67 1 -0.02 0.13 0.05 -0.00 -0.11 -0.00 0.01 0.01 -0.01 68 6 -0.04 0.02 -0.04 -0.00 -0.03 0.08 0.02 0.02 -0.03 69 1 -0.06 0.04 -0.06 -0.00 -0.08 0.10 0.01 0.02 -0.03 70 1 -0.04 -0.01 -0.07 0.00 0.01 0.12 0.02 0.02 -0.03 71 6 -0.03 0.06 -0.01 -0.00 -0.04 0.06 0.02 0.01 -0.02 72 1 -0.06 0.08 -0.03 0.00 -0.05 0.12 0.02 0.01 -0.02 73 1 -0.03 -0.04 -0.05 0.01 -0.02 0.03 0.02 0.02 -0.02 74 6 -0.06 -0.03 -0.03 -0.06 0.01 0.00 0.03 -0.02 -0.00 75 6 -0.04 -0.01 -0.02 -0.01 0.03 0.00 -0.01 -0.04 -0.00 76 6 -0.02 -0.03 0.02 -0.00 0.01 -0.03 -0.04 0.01 0.00 77 6 -0.02 -0.01 0.02 0.03 -0.04 -0.05 -0.02 0.00 -0.02 78 1 -0.01 -0.03 0.03 0.03 -0.03 -0.06 -0.05 0.04 0.02 79 1 -0.01 -0.04 0.03 -0.03 0.08 -0.07 -0.06 -0.02 0.00 80 1 -0.01 -0.00 0.03 0.05 -0.06 -0.08 -0.02 0.01 -0.01 81 1 -0.02 0.00 0.02 0.02 -0.03 -0.08 -0.02 -0.02 -0.03 82 1 -0.07 -0.03 -0.03 -0.08 0.01 -0.00 0.04 -0.03 0.00 83 1 -0.08 -0.01 -0.04 -0.07 0.02 -0.01 0.05 -0.03 0.00 84 1 -0.04 -0.02 -0.01 0.00 0.02 0.01 -0.03 -0.04 -0.00 85 1 -0.03 0.01 -0.03 -0.00 0.06 -0.01 -0.00 -0.07 -0.01 86 6 0.01 0.05 0.03 -0.01 0.05 0.04 0.05 -0.06 0.04 87 6 -0.02 0.03 0.09 -0.07 0.11 0.04 0.05 -0.09 0.07 88 1 -0.01 0.07 0.12 -0.07 0.14 0.06 0.09 -0.13 0.10 89 1 -0.03 -0.01 0.07 -0.05 0.13 0.06 -0.01 -0.09 0.10 90 1 -0.05 -0.00 0.13 -0.12 0.09 0.03 0.07 -0.06 0.04 91 6 0.02 0.11 0.06 -0.04 0.01 0.02 0.14 -0.05 0.01 92 1 0.03 0.15 0.10 -0.04 0.04 0.03 0.17 -0.09 0.04 93 1 -0.00 0.08 0.10 -0.09 -0.01 -0.00 0.16 -0.03 -0.02 94 1 0.04 0.13 0.02 0.00 -0.04 0.01 0.14 -0.03 -0.01 95 6 0.04 0.09 -0.02 0.06 0.07 0.06 0.02 -0.09 0.08 96 1 0.06 0.11 -0.06 0.09 0.02 0.06 0.03 -0.06 0.05 97 1 0.03 0.06 -0.05 0.08 0.10 0.08 -0.04 -0.10 0.09 98 1 0.04 0.13 0.01 0.05 0.10 0.07 0.06 -0.13 0.11 99 8 -0.03 -0.01 -0.02 0.00 -0.03 0.00 -0.00 0.02 0.02 100 6 -0.04 0.02 0.02 0.03 -0.05 -0.02 -0.02 0.01 0.02 101 1 -0.14 0.03 0.03 -0.04 -0.07 0.01 -0.14 -0.01 0.05 102 6 -0.06 -0.07 -0.06 -0.04 -0.03 -0.05 -0.04 -0.03 -0.04 103 1 -0.07 -0.01 -0.16 -0.05 0.00 -0.11 -0.04 0.02 -0.13 104 1 -0.09 -0.18 -0.09 -0.09 -0.09 -0.05 -0.08 -0.13 -0.05 105 6 0.03 0.09 0.11 0.08 0.04 -0.00 0.06 0.11 0.09 106 1 0.00 0.25 0.07 0.06 0.15 -0.04 0.03 0.28 0.06 107 1 0.15 0.09 0.23 0.18 0.04 0.05 0.19 0.10 0.21 108 6 -0.01 -0.05 0.06 0.01 -0.01 -0.03 -0.00 -0.02 0.05 109 1 -0.02 -0.05 0.03 -0.01 0.01 -0.07 -0.02 -0.02 0.01 110 1 -0.00 -0.14 0.14 0.00 -0.06 0.02 -0.01 -0.09 0.13 111 1 -0.00 -0.04 -0.03 0.06 -0.10 -0.07 0.02 -0.06 -0.08 10 11 12 A A A Frequencies -- 47.7383 51.8962 53.5516 Red. masses -- 3.3347 3.4190 4.0283 Frc consts -- 0.0045 0.0054 0.0068 IR Inten -- 1.2312 0.8850 0.4966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.02 0.03 -0.01 0.01 -0.02 -0.01 0.04 2 1 -0.01 0.04 -0.03 0.02 -0.01 0.03 -0.03 -0.02 0.05 3 8 0.00 0.04 -0.04 0.05 -0.02 -0.00 -0.03 -0.01 0.05 4 3 0.00 0.02 -0.01 0.03 -0.00 0.02 -0.01 -0.03 0.03 5 8 -0.01 0.04 -0.01 0.00 0.00 0.05 0.00 -0.03 0.04 6 6 -0.01 0.04 -0.02 0.01 0.00 0.03 -0.00 -0.02 0.03 7 8 0.05 -0.01 0.05 -0.03 0.03 -0.02 -0.04 -0.02 -0.02 8 8 -0.01 -0.02 0.03 0.06 -0.02 0.04 0.01 -0.01 0.03 9 6 -0.05 0.02 0.12 -0.01 0.04 -0.05 -0.00 -0.02 -0.06 10 1 0.00 0.01 0.25 -0.01 0.01 -0.06 -0.02 -0.03 -0.11 11 1 -0.18 0.05 0.14 0.00 0.06 -0.04 0.05 -0.02 -0.06 12 6 0.15 -0.05 -0.02 -0.11 0.03 0.02 -0.11 -0.01 0.02 13 1 0.23 -0.04 0.06 -0.16 0.04 -0.03 -0.16 -0.01 -0.03 14 1 0.20 -0.08 -0.10 -0.12 0.02 0.07 -0.13 -0.01 0.07 15 6 -0.01 -0.04 0.01 0.02 -0.04 0.02 -0.02 0.00 0.03 16 1 0.00 -0.04 -0.00 -0.03 -0.06 -0.00 -0.04 -0.01 0.04 17 1 -0.01 -0.06 0.03 0.04 -0.08 0.03 -0.02 -0.01 0.03 18 6 -0.02 -0.03 0.04 0.08 -0.00 0.02 0.02 0.00 -0.00 19 1 -0.01 -0.02 0.04 0.06 -0.04 0.03 0.03 -0.02 0.00 20 1 -0.03 -0.03 0.06 0.11 -0.01 -0.03 0.03 0.00 -0.03 21 6 0.00 0.04 -0.01 0.04 -0.00 0.02 -0.01 -0.04 0.05 22 6 0.02 0.02 -0.01 0.02 0.01 0.01 0.01 -0.05 0.06 23 6 0.05 0.08 0.00 0.04 -0.01 -0.03 0.04 0.01 0.01 24 1 0.09 0.10 0.05 0.06 -0.01 0.00 0.06 -0.01 0.02 25 1 0.06 0.13 -0.05 0.06 -0.01 -0.06 0.04 0.02 -0.00 26 6 -0.01 0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.03 27 6 0.05 0.07 0.02 0.01 -0.02 -0.05 0.05 0.04 -0.02 28 1 0.10 0.11 0.03 0.03 -0.02 -0.07 0.08 0.04 -0.03 29 6 0.03 0.01 0.10 -0.03 -0.02 -0.01 0.05 0.02 -0.01 30 1 0.07 0.02 0.15 -0.00 -0.02 0.02 0.08 -0.01 0.00 31 1 0.03 0.00 0.12 -0.05 -0.03 -0.03 0.07 0.04 -0.03 32 6 -0.03 -0.03 0.06 -0.03 -0.02 0.03 -0.00 -0.01 0.04 33 1 -0.07 -0.07 0.05 -0.06 -0.02 0.05 -0.04 -0.02 0.06 34 1 0.01 -0.02 0.11 -0.01 -0.01 0.06 0.02 -0.04 0.05 35 6 -0.03 -0.05 0.08 -0.07 -0.03 0.01 0.01 0.01 0.01 36 1 -0.04 -0.09 0.14 -0.09 -0.03 0.04 0.01 0.00 0.02 37 6 -0.08 -0.06 0.02 -0.10 -0.03 -0.04 -0.02 0.05 -0.00 38 1 -0.08 -0.07 0.03 -0.12 -0.04 -0.05 -0.01 0.07 -0.03 39 1 -0.12 -0.11 0.00 -0.13 -0.04 -0.02 -0.05 0.05 0.01 40 6 -0.06 0.01 -0.08 -0.03 -0.03 -0.05 -0.03 0.04 0.01 41 1 -0.05 0.06 -0.13 -0.01 -0.03 -0.08 -0.04 0.05 0.01 42 1 -0.11 -0.03 -0.10 -0.06 -0.03 -0.04 -0.06 0.04 0.03 43 6 0.00 0.06 -0.05 -0.02 -0.03 -0.10 0.02 0.07 -0.04 44 1 0.01 0.10 -0.10 -0.00 -0.03 -0.13 0.02 0.07 -0.05 45 1 0.00 0.05 -0.03 -0.04 -0.03 -0.11 0.03 0.08 -0.06 46 6 -0.06 -0.00 -0.06 -0.06 -0.03 -0.08 -0.02 0.06 -0.02 47 1 -0.10 -0.01 -0.11 -0.09 -0.04 -0.11 -0.04 0.09 -0.03 48 6 -0.02 0.02 -0.03 0.02 -0.02 0.00 0.07 0.00 -0.03 49 1 -0.03 0.03 -0.04 0.01 -0.01 0.00 0.09 -0.01 -0.02 50 1 -0.02 0.02 -0.02 0.04 -0.03 0.01 0.09 -0.02 -0.01 51 6 -0.03 0.01 -0.03 0.02 -0.03 -0.02 0.08 0.04 -0.08 52 1 -0.03 -0.00 -0.04 0.03 -0.04 -0.03 0.13 0.04 -0.10 53 6 -0.01 0.04 -0.02 0.01 -0.01 0.02 0.01 0.01 -0.01 54 6 -0.02 0.04 -0.02 -0.01 0.01 0.01 -0.02 0.03 -0.03 55 1 -0.03 0.05 -0.03 -0.02 0.01 0.01 -0.00 0.01 -0.01 56 1 -0.01 0.05 -0.02 -0.02 0.01 0.02 -0.07 0.02 -0.02 57 6 -0.03 0.01 -0.04 -0.00 -0.02 -0.04 0.05 0.06 -0.10 58 1 -0.04 0.00 -0.04 -0.00 -0.02 -0.05 0.06 0.09 -0.14 59 1 -0.04 0.02 -0.04 -0.01 -0.01 -0.04 0.07 0.05 -0.09 60 6 -0.02 0.03 -0.03 -0.01 -0.00 -0.02 -0.01 0.07 -0.08 61 1 -0.02 0.03 -0.03 -0.03 0.01 -0.03 -0.03 0.09 -0.10 62 6 -0.01 0.02 -0.01 -0.00 -0.01 -0.02 -0.03 0.08 -0.10 63 1 0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.08 0.09 -0.08 64 1 -0.01 0.00 -0.01 -0.00 -0.01 -0.04 -0.03 0.11 -0.13 65 6 -0.02 -0.00 -0.02 0.03 -0.04 -0.02 0.06 0.06 -0.10 66 1 -0.01 -0.01 -0.02 0.05 -0.05 -0.01 0.08 0.04 -0.08 67 1 -0.02 -0.01 -0.02 0.03 -0.05 -0.04 0.07 0.08 -0.14 68 6 -0.00 0.03 -0.01 0.02 -0.01 0.02 -0.01 0.02 -0.02 69 1 0.00 0.02 -0.00 0.04 -0.02 0.04 0.01 0.00 -0.01 70 1 0.01 0.03 -0.00 0.02 -0.00 0.04 -0.06 0.03 -0.01 71 6 -0.00 0.01 -0.01 0.02 -0.02 -0.00 -0.00 0.06 -0.08 72 1 0.00 0.00 -0.00 0.03 -0.03 0.00 -0.02 0.07 -0.09 73 1 -0.01 0.05 -0.02 0.02 0.01 0.03 0.01 -0.04 0.05 74 6 -0.00 -0.06 0.01 0.01 0.03 0.02 -0.02 0.03 0.01 75 6 -0.02 -0.06 0.03 0.09 0.07 0.05 0.01 0.04 0.00 76 6 -0.04 0.01 -0.01 0.02 0.05 -0.06 -0.00 -0.02 -0.02 77 6 0.05 -0.05 -0.08 -0.08 0.03 0.04 -0.07 -0.01 0.04 78 1 -0.01 -0.01 0.01 0.01 0.01 -0.17 -0.02 -0.02 -0.07 79 1 -0.12 0.06 -0.06 0.11 0.12 -0.05 0.06 -0.01 0.00 80 1 0.08 -0.07 -0.10 -0.16 0.02 0.04 -0.12 -0.01 0.05 81 1 0.02 -0.09 -0.15 -0.03 0.01 0.13 -0.04 -0.01 0.10 82 1 -0.00 -0.08 0.00 0.00 0.03 0.01 -0.04 0.04 0.00 83 1 0.01 -0.05 -0.01 -0.03 0.07 0.00 -0.03 0.04 0.00 84 1 -0.03 -0.07 0.04 0.16 0.06 0.06 0.04 0.04 -0.00 85 1 -0.02 -0.06 0.03 0.07 0.14 0.08 0.01 0.06 0.00 86 6 0.04 -0.02 0.00 -0.00 0.01 -0.02 0.03 -0.07 0.09 87 6 0.05 -0.04 0.00 0.02 0.02 -0.06 0.02 -0.08 0.11 88 1 0.07 -0.08 0.01 -0.00 0.02 -0.10 0.04 -0.10 0.14 89 1 0.02 -0.04 0.02 0.06 0.02 -0.08 -0.01 -0.07 0.13 90 1 0.08 -0.02 -0.01 0.03 0.01 -0.05 0.02 -0.07 0.09 91 6 0.08 -0.02 -0.01 -0.05 0.00 -0.01 0.07 -0.07 0.08 92 1 0.10 -0.05 -0.01 -0.07 0.00 -0.04 0.10 -0.08 0.10 93 1 0.11 0.00 -0.03 -0.04 0.00 0.00 0.08 -0.06 0.06 94 1 0.07 0.00 -0.02 -0.07 -0.00 0.02 0.08 -0.06 0.06 95 6 -0.00 -0.05 0.02 -0.02 0.01 -0.04 0.03 -0.08 0.11 96 1 -0.01 -0.03 0.02 -0.04 0.00 -0.01 0.03 -0.06 0.08 97 1 -0.03 -0.05 0.03 0.02 0.02 -0.05 -0.01 -0.09 0.11 98 1 0.01 -0.08 0.03 -0.04 0.01 -0.07 0.05 -0.09 0.13 99 8 0.01 -0.00 0.01 0.02 0.05 0.04 -0.02 -0.04 -0.02 100 6 0.00 -0.01 0.01 -0.01 0.07 0.07 -0.01 -0.01 -0.00 101 1 -0.04 -0.03 0.02 -0.09 0.08 0.08 0.08 0.03 -0.04 102 6 -0.01 -0.05 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 -0.01 103 1 -0.00 -0.03 -0.09 -0.00 0.01 -0.12 -0.00 -0.05 0.02 104 1 -0.04 -0.09 -0.03 -0.05 -0.14 -0.04 -0.00 -0.01 -0.00 105 6 0.02 0.02 0.03 0.05 0.11 0.15 -0.06 -0.09 -0.04 106 1 0.02 0.09 0.00 0.03 0.26 0.10 -0.04 -0.18 -0.03 107 1 0.08 0.02 0.09 0.13 0.11 0.27 -0.15 -0.08 -0.09 108 6 -0.02 -0.05 0.01 -0.01 -0.04 0.09 -0.04 -0.05 -0.03 109 1 -0.03 -0.07 -0.03 -0.02 -0.06 0.05 -0.03 -0.06 -0.01 110 1 -0.04 -0.08 0.05 -0.02 -0.11 0.18 -0.03 -0.02 -0.06 111 1 0.01 -0.03 -0.03 0.01 0.03 0.01 -0.03 0.04 0.08 13 14 15 A A A Frequencies -- 56.2291 58.9272 66.2705 Red. masses -- 3.2790 2.9634 3.5207 Frc consts -- 0.0061 0.0061 0.0091 IR Inten -- 1.4389 0.0610 1.7730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.00 -0.01 -0.01 -0.02 -0.03 0.00 2 1 -0.02 0.01 -0.06 0.00 0.00 -0.01 -0.03 -0.03 0.00 3 8 -0.04 0.01 -0.04 -0.00 -0.01 -0.00 -0.02 -0.03 0.00 4 3 -0.01 -0.00 -0.03 0.00 0.00 0.01 -0.03 -0.01 0.02 5 8 -0.02 0.01 -0.03 -0.01 0.02 0.04 -0.02 -0.03 0.00 6 6 -0.02 0.01 -0.04 0.00 0.02 0.01 -0.03 -0.03 0.00 7 8 -0.05 0.05 0.04 0.02 0.01 0.00 -0.06 -0.01 0.03 8 8 0.09 -0.07 0.04 0.00 0.01 -0.01 0.01 -0.02 0.01 9 6 -0.05 0.04 0.05 0.00 0.02 0.01 0.06 -0.06 -0.06 10 1 -0.01 -0.06 0.16 0.01 0.03 0.02 0.03 -0.14 -0.14 11 1 -0.18 0.11 0.08 -0.01 0.02 0.01 0.12 -0.04 -0.05 12 6 -0.03 0.04 0.02 0.01 0.01 0.00 0.00 -0.02 -0.00 13 1 -0.03 0.01 0.02 0.01 0.02 0.00 0.01 -0.15 -0.02 14 1 -0.04 0.05 0.03 0.02 0.00 0.00 -0.06 0.05 0.04 15 6 0.03 -0.11 0.01 0.01 0.02 -0.01 0.03 -0.02 0.01 16 1 -0.04 -0.14 -0.04 0.01 0.02 -0.00 0.05 -0.01 0.00 17 1 0.06 -0.18 0.03 0.01 0.03 -0.01 0.02 -0.02 0.01 18 6 0.13 -0.03 0.03 -0.02 -0.01 -0.04 0.01 -0.01 0.04 19 1 0.10 -0.05 0.04 -0.03 -0.06 -0.03 0.02 0.04 0.03 20 1 0.17 -0.04 -0.01 -0.04 0.00 -0.08 0.01 -0.02 0.09 21 6 -0.04 0.01 -0.06 -0.00 -0.01 -0.01 -0.02 -0.03 0.00 22 6 -0.03 0.00 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 0.01 23 6 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 24 1 -0.06 0.02 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.00 25 1 -0.06 0.03 0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.01 26 6 -0.01 0.00 -0.02 -0.00 -0.01 -0.01 -0.02 -0.02 -0.00 27 6 -0.01 0.01 0.05 0.00 -0.00 0.01 0.01 -0.01 -0.01 28 1 -0.03 0.02 0.07 0.01 0.01 0.02 0.03 -0.00 -0.01 29 6 0.01 -0.00 0.03 0.00 -0.01 0.02 0.01 -0.02 -0.00 30 1 -0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.03 0.01 31 1 0.03 -0.01 0.05 -0.00 -0.02 0.03 0.02 -0.01 -0.00 32 6 0.02 -0.01 -0.04 -0.00 -0.02 0.00 -0.01 -0.04 0.01 33 1 0.04 -0.02 -0.06 -0.00 -0.03 -0.00 -0.03 -0.04 0.01 34 1 -0.00 -0.00 -0.06 -0.00 -0.01 0.01 -0.00 -0.04 0.02 35 6 0.04 -0.02 -0.00 -0.00 -0.03 0.02 -0.01 -0.03 0.00 36 1 0.06 -0.03 -0.02 -0.01 -0.03 0.02 -0.01 -0.04 0.01 37 6 0.07 -0.02 0.02 -0.01 -0.03 0.01 -0.02 -0.02 -0.01 38 1 0.09 -0.03 0.05 -0.01 -0.04 0.01 -0.02 -0.01 -0.01 39 1 0.09 -0.04 -0.00 -0.01 -0.04 -0.00 -0.03 -0.03 -0.00 40 6 0.01 -0.00 0.01 -0.01 -0.02 -0.02 -0.03 -0.01 -0.01 41 1 -0.01 0.01 0.02 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 42 1 0.03 -0.02 -0.02 -0.01 -0.03 -0.02 -0.04 -0.02 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-0.02 61 1 -0.01 -0.01 -0.00 -0.06 -0.12 0.01 -0.02 0.02 -0.02 62 6 -0.00 -0.02 0.00 -0.01 -0.08 -0.07 -0.04 0.03 -0.03 63 1 0.02 -0.01 0.00 -0.02 -0.10 -0.09 -0.06 0.03 -0.02 64 1 -0.01 -0.03 0.02 -0.02 -0.09 -0.08 -0.04 0.05 -0.04 65 6 -0.04 -0.02 0.00 0.03 0.03 -0.05 -0.01 0.02 -0.03 66 1 -0.05 -0.01 -0.00 0.05 0.07 -0.06 -0.01 0.02 -0.02 67 1 -0.04 -0.03 0.02 0.02 0.02 -0.06 -0.01 0.04 -0.03 68 6 -0.01 0.00 -0.02 0.02 0.01 -0.07 -0.04 -0.00 -0.01 69 1 -0.02 0.01 -0.03 0.05 0.05 -0.08 -0.04 -0.01 -0.01 70 1 0.00 0.00 -0.02 0.02 -0.02 -0.10 -0.06 -0.00 -0.01 71 6 -0.02 -0.01 -0.00 0.02 -0.01 -0.09 -0.04 0.02 -0.02 72 1 -0.01 -0.02 0.01 0.04 -0.01 -0.14 -0.05 0.03 -0.03 73 1 -0.02 0.03 -0.05 0.02 0.05 0.00 -0.03 -0.03 0.00 74 6 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.03 -0.05 0.00 75 6 0.13 0.04 0.06 0.00 0.01 -0.01 0.00 -0.06 0.01 76 6 0.08 0.09 -0.09 -0.00 0.02 0.00 0.15 -0.02 -0.04 77 6 0.00 0.05 -0.00 -0.01 0.00 0.01 0.16 0.07 -0.08 78 1 0.14 -0.04 -0.25 -0.01 0.01 -0.01 0.20 -0.04 0.01 79 1 0.17 0.27 -0.12 0.00 0.02 0.00 0.13 -0.03 -0.05 80 1 -0.06 0.03 -0.02 -0.03 0.01 0.01 0.30 0.03 -0.12 81 1 0.04 0.06 0.08 -0.00 -0.02 0.02 0.13 0.22 -0.12 82 1 0.00 -0.04 -0.02 0.01 0.02 0.00 0.03 -0.07 0.00 83 1 -0.03 0.04 -0.04 0.01 0.01 0.00 0.05 -0.05 -0.00 84 1 0.22 0.01 0.08 0.02 0.02 -0.01 -0.03 -0.07 0.02 85 1 0.11 0.15 0.09 -0.01 0.01 0.02 0.01 -0.08 -0.00 86 6 0.00 0.00 -0.00 0.02 0.02 0.02 -0.01 -0.02 0.02 87 6 -0.02 -0.01 0.04 -0.10 0.18 0.03 -0.02 -0.03 0.04 88 1 0.00 -0.02 0.08 -0.09 0.21 0.06 -0.01 -0.02 0.05 89 1 -0.06 -0.02 0.05 -0.10 0.27 0.09 -0.03 -0.03 0.04 90 1 -0.03 -0.01 0.03 -0.21 0.17 -0.07 -0.03 -0.03 0.04 91 6 0.05 0.01 -0.02 0.00 -0.11 -0.07 -0.00 -0.01 0.03 92 1 0.08 0.01 0.02 0.01 -0.09 -0.05 0.00 -0.00 0.04 93 1 0.05 0.02 -0.03 -0.10 -0.13 -0.18 -0.01 -0.02 0.04 94 1 0.07 0.03 -0.05 0.09 -0.23 -0.07 0.01 -0.01 0.02 95 6 0.01 0.00 0.01 0.16 0.04 0.16 -0.00 -0.02 0.01 96 1 0.03 0.01 -0.02 0.24 -0.07 0.15 0.01 -0.01 -0.00 97 1 -0.02 -0.01 0.02 0.17 0.13 0.22 -0.01 -0.03 0.01 98 1 0.04 -0.00 0.05 0.17 0.07 0.18 0.00 -0.01 0.03 99 8 -0.04 -0.03 -0.05 -0.00 0.00 0.02 -0.02 0.06 0.08 100 6 -0.05 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 101 1 -0.01 0.07 -0.04 -0.02 -0.03 0.01 -0.09 -0.11 0.07 102 6 0.02 0.01 0.03 -0.01 0.00 0.00 -0.03 0.16 0.09 103 1 -0.01 -0.01 0.11 -0.01 0.01 -0.01 -0.05 0.15 0.13 104 1 0.09 0.04 0.02 -0.02 0.00 0.01 -0.04 0.20 0.11 105 6 -0.08 -0.06 0.01 0.01 0.01 0.00 0.07 0.12 -0.01 106 1 -0.09 -0.16 0.06 0.01 0.04 -0.00 0.04 0.20 -0.01 107 1 -0.17 -0.05 -0.06 0.03 0.01 0.01 0.18 0.11 -0.04 108 6 0.02 0.01 0.03 -0.01 0.01 -0.00 0.02 0.19 0.00 109 1 0.04 0.01 0.11 -0.01 0.01 -0.01 0.01 0.24 -0.02 110 1 0.07 0.03 -0.03 -0.01 0.00 0.01 0.02 0.20 -0.01 111 1 -0.07 0.06 0.06 0.00 -0.02 -0.02 0.04 -0.10 -0.11 16 17 18 A A A Frequencies -- 67.1995 73.9928 74.8193 Red. masses -- 3.6878 3.0507 3.6355 Frc consts -- 0.0098 0.0098 0.0120 IR Inten -- 0.3838 0.4953 2.5045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.04 2 1 -0.01 0.02 -0.01 0.01 0.01 0.03 -0.02 -0.03 0.04 3 8 0.02 0.02 -0.03 0.03 0.01 0.01 -0.02 -0.01 0.04 4 3 0.03 -0.01 -0.02 -0.00 0.02 -0.00 0.01 -0.04 -0.04 5 8 -0.04 0.03 0.03 -0.01 0.01 0.02 0.01 -0.04 -0.03 6 6 -0.03 0.03 0.01 -0.00 0.01 0.02 -0.01 -0.04 0.00 7 8 0.05 -0.07 -0.05 -0.04 -0.03 -0.01 0.02 0.04 0.04 8 8 0.01 -0.05 0.02 -0.01 -0.06 0.07 0.03 -0.01 -0.07 9 6 0.02 -0.06 -0.03 0.01 -0.04 -0.05 -0.06 0.04 0.12 10 1 0.01 0.01 -0.05 -0.01 -0.04 -0.12 -0.00 0.01 0.25 11 1 0.06 -0.10 -0.05 0.08 -0.05 -0.06 -0.20 0.05 0.13 12 6 -0.04 -0.05 0.00 0.01 -0.03 -0.04 0.06 0.05 0.02 13 1 -0.07 0.04 -0.02 0.04 -0.09 -0.03 0.09 0.08 0.06 14 1 -0.02 -0.08 0.01 -0.01 0.00 -0.04 0.08 0.04 -0.02 15 6 -0.09 -0.11 -0.03 -0.07 -0.10 0.03 0.04 0.05 -0.03 16 1 -0.16 -0.14 -0.07 -0.08 -0.11 0.01 0.08 0.06 0.03 17 1 -0.07 -0.19 0.02 -0.09 -0.14 0.07 0.01 0.11 -0.05 18 6 0.02 -0.04 -0.04 0.01 -0.03 0.07 -0.01 -0.06 -0.13 19 1 0.01 -0.12 -0.03 0.04 0.02 0.05 0.01 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-0.00 -0.04 75 6 0.03 0.06 -0.01 -0.04 -0.06 0.01 -0.00 -0.05 -0.12 76 6 -0.05 -0.08 0.04 0.01 -0.04 -0.01 -0.00 0.06 0.02 77 6 -0.10 -0.10 0.09 0.07 0.01 -0.09 0.00 0.03 0.03 78 1 -0.10 -0.04 0.02 0.01 -0.00 0.10 0.03 0.00 -0.03 79 1 -0.02 -0.12 0.07 -0.06 -0.12 -0.01 0.01 0.14 -0.01 80 1 -0.19 -0.06 0.13 0.18 -0.00 -0.10 -0.03 0.03 0.04 81 1 -0.07 -0.19 0.14 0.03 0.09 -0.16 0.01 -0.02 0.03 82 1 -0.14 -0.02 -0.09 -0.11 -0.13 -0.05 0.04 0.04 -0.03 83 1 -0.14 0.06 -0.12 -0.06 -0.06 -0.07 0.08 -0.05 -0.00 84 1 0.14 0.04 0.01 -0.06 -0.10 0.04 -0.03 -0.00 -0.16 85 1 0.00 0.18 0.03 -0.02 -0.03 -0.03 0.00 -0.11 -0.13 86 6 0.02 0.01 -0.00 0.02 0.01 0.01 -0.03 -0.02 0.03 87 6 0.03 0.01 -0.01 0.02 0.04 -0.03 -0.02 -0.02 0.02 88 1 0.03 -0.01 -0.02 0.01 0.04 -0.05 -0.03 -0.01 0.02 89 1 0.02 0.01 -0.01 0.05 0.06 -0.02 -0.01 -0.02 0.02 90 1 0.04 0.02 -0.02 0.02 0.04 -0.03 -0.03 -0.03 0.03 91 6 0.03 0.00 -0.01 -0.02 -0.02 -0.00 -0.05 -0.02 0.04 92 1 0.03 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 -0.01 0.03 93 1 0.04 0.01 -0.02 -0.02 -0.01 -0.01 -0.05 -0.03 0.06 94 1 0.02 0.01 -0.01 -0.02 -0.04 0.02 -0.05 -0.02 0.05 95 6 0.00 -0.00 0.01 0.02 0.01 0.02 -0.02 -0.02 0.01 96 1 -0.01 -0.00 0.02 0.01 -0.01 0.05 -0.03 -0.02 0.02 97 1 0.00 0.00 0.01 0.05 0.03 0.02 -0.01 -0.02 0.01 98 1 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.03 -0.00 0.01 99 8 0.08 -0.02 -0.01 0.01 0.05 -0.11 -0.03 -0.08 -0.15 100 6 0.07 -0.06 -0.04 0.04 0.22 0.03 0.01 0.07 -0.02 101 1 -0.01 -0.10 0.00 0.20 0.38 -0.10 0.02 0.21 -0.10 102 6 0.11 0.06 0.05 0.04 0.00 -0.07 0.07 0.02 -0.00 103 1 0.07 0.06 0.13 0.04 0.01 -0.07 -0.04 0.07 0.09 104 1 0.15 0.10 0.05 0.09 -0.03 -0.10 0.16 -0.01 -0.05 105 6 0.13 0.03 -0.01 -0.07 0.01 0.02 0.04 0.05 0.06 106 1 0.09 0.07 0.04 -0.02 -0.14 0.04 -0.00 0.00 0.15 107 1 0.20 0.02 -0.04 -0.25 0.03 0.01 0.00 0.05 0.02 108 6 0.16 0.09 0.02 0.02 -0.01 0.02 0.17 0.07 0.08 109 1 0.16 0.13 0.04 0.04 -0.04 0.08 0.21 0.14 0.20 110 1 0.19 0.10 -0.02 0.05 -0.02 -0.00 0.30 0.03 0.02 111 1 0.09 -0.11 -0.12 -0.00 0.31 0.25 0.03 0.07 0.08 19 20 21 A A A Frequencies -- 78.3374 81.8110 85.9701 Red. masses -- 2.4110 3.6353 4.2505 Frc consts -- 0.0087 0.0143 0.0185 IR Inten -- 2.0797 5.0330 1.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 -0.01 -0.01 0.03 -0.05 -0.02 2 1 0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.01 -0.03 0.02 3 8 0.03 0.01 -0.01 0.02 0.01 -0.03 0.04 -0.05 -0.02 4 3 0.02 0.01 -0.00 -0.04 0.02 -0.04 0.01 -0.02 0.02 5 8 -0.01 0.01 0.01 -0.02 -0.03 -0.05 -0.07 0.03 0.11 6 6 -0.01 0.00 0.01 -0.03 -0.04 -0.03 -0.06 0.03 0.07 7 8 -0.01 -0.01 -0.00 0.00 -0.08 0.00 0.02 0.04 0.03 8 8 -0.04 0.00 -0.01 -0.08 0.03 -0.03 0.05 0.01 -0.04 9 6 -0.01 -0.02 0.03 -0.04 -0.10 0.09 -0.01 0.05 0.05 10 1 0.04 -0.15 0.17 0.01 -0.15 0.22 -0.01 0.10 0.04 11 1 -0.18 0.05 0.06 -0.19 -0.09 0.10 0.01 0.02 0.04 12 6 -0.05 -0.00 0.02 0.04 -0.05 0.00 0.07 0.04 0.00 13 1 -0.08 0.01 -0.01 0.06 -0.01 0.03 0.10 0.03 0.03 14 1 -0.06 -0.01 0.05 0.05 -0.04 -0.04 0.08 0.03 -0.03 15 6 -0.01 0.01 -0.01 0.04 0.08 0.01 0.04 0.03 -0.02 16 1 0.04 0.03 0.01 0.01 0.07 -0.01 0.04 0.03 0.00 17 1 -0.05 0.04 -0.01 0.15 0.09 -0.05 0.04 0.05 -0.03 18 6 -0.10 -0.07 -0.05 -0.07 0.07 0.08 0.02 -0.04 -0.11 19 1 -0.09 -0.12 -0.05 -0.17 0.10 0.11 0.00 -0.15 -0.09 20 1 -0.16 -0.04 -0.09 -0.02 0.06 0.05 -0.01 -0.02 -0.20 21 6 0.03 0.01 0.02 0.03 -0.01 0.00 0.05 -0.05 0.00 22 6 0.03 0.01 0.02 0.03 -0.00 0.01 0.05 -0.04 0.01 23 6 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 -0.06 -0.01 24 1 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.05 -0.03 25 1 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.00 -0.06 -0.00 26 6 0.01 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.05 -0.02 27 6 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.02 -0.06 0.01 28 1 -0.02 -0.01 0.01 -0.02 -0.03 -0.01 -0.00 -0.07 0.02 29 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.06 -0.01 30 1 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.05 -0.03 31 1 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.03 -0.06 -0.01 32 6 0.01 0.02 -0.00 0.01 -0.00 -0.02 0.04 -0.05 -0.04 33 1 0.02 0.02 -0.00 0.02 0.01 -0.02 0.06 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0.00 0.02 0.02 -0.02 0.01 0.01 -0.05 53 6 -0.01 0.01 0.01 -0.03 -0.03 -0.02 -0.07 0.02 0.05 54 6 -0.01 0.01 0.01 -0.02 -0.03 -0.01 -0.10 0.05 0.03 55 1 -0.01 0.01 0.01 -0.01 -0.04 0.00 -0.09 0.05 0.03 56 1 -0.02 0.01 0.01 -0.04 -0.04 -0.02 -0.13 0.06 0.05 57 6 -0.00 0.02 0.00 0.01 0.01 -0.02 -0.05 0.06 -0.05 58 1 -0.00 0.03 0.00 0.01 0.03 -0.02 -0.04 0.07 -0.09 59 1 0.00 0.02 0.01 0.02 -0.00 -0.01 -0.04 0.06 -0.06 60 6 -0.01 0.02 0.00 -0.02 0.00 -0.02 -0.10 0.08 -0.02 61 1 -0.01 0.02 0.00 -0.02 0.00 -0.02 -0.12 0.10 -0.04 62 6 -0.02 0.02 0.00 -0.04 0.02 -0.03 -0.11 0.09 -0.02 63 1 -0.03 0.02 0.01 -0.06 0.01 -0.04 -0.16 0.10 0.00 64 1 -0.02 0.03 -0.00 -0.03 0.04 -0.04 -0.11 0.11 -0.07 65 6 -0.01 0.02 0.00 -0.02 0.02 -0.03 -0.03 0.03 -0.02 66 1 -0.01 0.02 0.01 -0.02 0.02 -0.03 0.00 0.00 -0.00 67 1 -0.01 0.03 0.00 -0.02 0.04 -0.03 -0.02 0.04 -0.06 68 6 -0.02 0.01 0.01 -0.04 -0.01 -0.03 -0.08 0.03 0.06 69 1 -0.02 0.00 0.01 -0.05 -0.01 -0.02 -0.06 -0.00 0.08 70 1 -0.03 0.01 0.01 -0.06 -0.02 -0.03 -0.11 0.04 0.09 71 6 -0.02 0.02 0.01 -0.04 0.01 -0.03 -0.07 0.05 0.01 72 1 -0.02 0.02 0.00 -0.05 0.02 -0.04 -0.08 0.05 0.01 73 1 -0.01 0.00 0.01 -0.04 -0.05 -0.02 -0.04 0.07 0.05 74 6 -0.01 -0.07 -0.02 0.05 0.11 0.19 0.04 0.03 -0.03 75 6 -0.08 -0.10 -0.04 0.02 0.11 0.19 0.04 0.02 -0.06 76 6 0.14 0.04 -0.14 0.04 -0.07 -0.00 -0.07 0.03 0.08 77 6 -0.03 -0.02 0.05 0.01 -0.08 0.04 0.03 0.04 -0.03 78 1 0.20 -0.13 -0.41 0.09 -0.15 -0.09 -0.08 0.09 0.20 79 1 0.33 0.30 -0.15 0.10 0.05 -0.02 -0.17 -0.07 0.07 80 1 -0.20 -0.03 0.05 -0.06 -0.06 0.07 0.12 0.04 -0.03 81 1 0.06 -0.07 0.23 0.03 -0.13 0.09 -0.01 0.06 -0.13 82 1 -0.01 -0.07 -0.02 0.16 0.15 0.23 0.04 0.05 -0.02 83 1 0.04 -0.10 -0.01 -0.05 0.10 0.25 0.04 0.02 -0.01 84 1 -0.11 -0.09 -0.05 0.10 0.13 0.17 0.09 0.05 -0.08 85 1 -0.08 -0.16 -0.04 -0.02 0.10 0.28 0.03 0.02 -0.02 86 6 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.03 -0.02 -0.00 87 6 0.04 0.02 -0.03 0.03 0.01 -0.02 0.04 -0.02 -0.01 88 1 0.03 0.01 -0.05 0.02 0.01 -0.04 0.02 0.01 -0.03 89 1 0.06 0.02 -0.03 0.05 0.01 -0.03 0.07 -0.03 -0.03 90 1 0.05 0.02 -0.03 0.03 0.01 -0.02 0.04 -0.03 0.02 91 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 92 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.03 0.01 93 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.05 94 1 -0.01 -0.01 0.02 -0.00 -0.01 0.01 -0.01 0.01 0.03 95 6 0.01 0.00 -0.00 0.02 0.00 -0.01 0.04 0.01 -0.05 96 1 -0.00 -0.00 0.02 0.02 -0.00 -0.00 0.04 0.01 -0.05 97 1 0.03 0.01 -0.01 0.04 0.00 -0.01 0.07 -0.01 -0.07 98 1 -0.01 -0.00 -0.03 0.01 0.01 -0.02 0.03 0.03 -0.06 99 8 0.05 0.04 0.05 -0.01 0.01 -0.06 0.00 0.05 0.03 100 6 0.03 -0.00 0.02 0.01 0.08 -0.01 0.01 0.06 0.04 101 1 0.05 -0.04 0.03 0.05 0.15 -0.05 0.07 0.08 0.02 102 6 0.02 -0.02 -0.00 0.01 0.03 -0.03 -0.03 -0.01 -0.02 103 1 0.06 -0.04 -0.04 -0.01 0.04 -0.02 0.01 -0.02 -0.07 104 1 -0.01 -0.01 0.01 0.04 0.01 -0.05 -0.06 -0.03 -0.01 105 6 0.01 -0.02 -0.01 -0.00 0.04 0.00 -0.05 -0.00 0.00 106 1 0.03 -0.01 -0.05 -0.00 0.00 0.02 -0.01 -0.04 -0.04 107 1 0.01 -0.02 0.01 -0.05 0.04 -0.01 -0.09 0.00 0.02 108 6 -0.04 -0.04 -0.02 0.04 0.04 0.00 -0.08 -0.04 -0.01 109 1 -0.05 -0.08 -0.07 0.05 0.05 0.04 -0.09 -0.08 -0.05 110 1 -0.09 -0.03 0.01 0.07 0.02 -0.01 -0.12 -0.03 0.02 111 1 0.02 0.01 -0.00 0.01 0.10 0.06 -0.01 0.10 0.09 22 23 24 A A A Frequencies -- 88.3287 92.6496 100.6445 Red. masses -- 3.8650 4.5418 3.5317 Frc consts -- 0.0178 0.0230 0.0211 IR Inten -- 0.9585 1.8328 1.3466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.01 -0.04 -0.02 -0.01 -0.00 -0.04 2 1 -0.01 -0.00 -0.00 0.03 0.02 -0.02 0.02 0.02 -0.05 3 8 -0.04 -0.02 0.02 -0.01 -0.07 0.04 -0.02 -0.02 0.00 4 3 0.01 -0.04 -0.01 -0.03 -0.01 0.07 0.01 -0.03 0.06 5 8 0.03 -0.02 -0.02 -0.00 0.06 0.13 0.01 0.03 0.04 6 6 0.02 -0.01 -0.01 0.02 0.07 0.06 0.02 0.04 -0.00 7 8 0.14 -0.04 -0.08 0.15 0.04 -0.09 -0.10 -0.07 0.09 8 8 0.04 -0.06 -0.03 -0.09 0.01 0.01 0.05 0.02 0.07 9 6 0.03 -0.04 0.05 0.11 0.07 -0.08 -0.04 -0.07 0.01 10 1 0.08 0.00 0.17 0.12 0.11 -0.07 -0.06 -0.11 -0.05 11 1 -0.08 -0.08 0.04 0.11 0.07 -0.08 0.01 -0.03 0.02 12 6 0.10 0.00 -0.03 0.05 0.03 -0.04 -0.09 -0.10 0.06 13 1 0.11 0.15 -0.01 0.00 0.12 -0.07 -0.10 -0.18 0.04 14 1 0.16 -0.04 -0.10 0.07 -0.02 -0.01 -0.12 -0.08 0.11 15 6 0.00 -0.06 -0.04 -0.05 0.02 0.03 0.02 0.12 0.12 16 1 -0.04 -0.08 -0.05 -0.02 0.03 0.03 0.07 0.13 0.24 17 1 0.03 -0.09 -0.03 -0.05 0.04 0.01 -0.05 0.21 0.10 18 6 0.04 -0.06 -0.07 -0.08 0.04 0.08 0.02 -0.04 -0.07 19 1 0.01 -0.14 -0.06 -0.07 0.12 0.07 0.09 -0.14 -0.08 20 1 0.05 -0.05 -0.16 -0.07 0.02 0.17 -0.03 -0.01 -0.13 21 6 -0.05 -0.01 -0.01 -0.04 -0.04 -0.06 -0.05 0.00 -0.08 22 6 -0.06 -0.01 -0.01 -0.05 -0.03 -0.07 -0.07 0.01 -0.10 23 6 -0.02 -0.00 0.00 0.01 -0.02 -0.02 -0.01 0.02 -0.02 24 1 -0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.03 -0.01 25 1 -0.03 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.03 -0.03 26 6 -0.03 -0.01 0.01 -0.00 -0.03 -0.03 -0.01 -0.00 -0.03 27 6 -0.00 0.02 -0.00 0.02 -0.02 -0.00 -0.01 0.01 0.00 28 1 0.01 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.02 0.01 29 6 0.01 0.01 -0.01 0.02 -0.04 0.01 -0.01 -0.01 0.01 30 1 0.02 -0.01 -0.02 0.03 -0.04 0.01 -0.01 0.01 0.02 31 1 0.03 0.02 -0.02 0.03 -0.04 0.02 -0.01 -0.02 0.03 32 6 -0.02 -0.01 0.00 0.01 -0.05 -0.02 -0.00 -0.01 -0.03 33 1 -0.03 -0.02 0.01 0.01 -0.06 -0.03 0.00 -0.02 -0.04 34 1 -0.01 -0.03 -0.00 0.01 -0.05 -0.02 -0.01 -0.00 -0.03 35 6 -0.00 0.00 -0.01 0.02 -0.06 -0.00 -0.00 -0.02 -0.01 36 1 0.01 -0.01 -0.01 0.02 -0.07 0.00 0.00 -0.03 0.00 37 6 -0.01 0.03 -0.00 0.01 -0.06 -0.01 0.00 -0.04 -0.01 38 1 0.00 0.04 -0.01 0.02 -0.07 0.00 0.01 -0.05 0.01 39 1 -0.02 0.03 0.00 0.01 -0.08 -0.02 0.00 -0.05 -0.02 40 6 -0.04 0.02 0.01 -0.01 -0.04 -0.03 -0.01 -0.01 -0.04 41 1 -0.05 0.02 0.02 -0.01 -0.02 -0.05 -0.01 -0.00 -0.04 42 1 -0.04 0.02 0.02 -0.02 -0.05 -0.05 -0.01 -0.02 -0.05 43 6 -0.01 0.04 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 44 1 -0.02 0.04 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 45 1 0.00 0.05 -0.00 0.02 -0.02 0.00 -0.00 -0.01 0.01 46 6 -0.02 0.03 0.00 0.00 -0.04 -0.02 -0.00 -0.02 -0.02 47 1 -0.03 0.05 0.01 0.00 -0.04 -0.02 -0.00 -0.03 -0.02 48 6 0.01 -0.01 -0.01 0.02 0.02 0.02 -0.01 0.02 -0.01 49 1 0.01 -0.00 -0.02 -0.01 0.04 0.01 -0.02 0.03 -0.02 50 1 0.00 -0.01 -0.01 0.04 0.01 0.03 -0.01 0.02 -0.01 51 6 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 52 1 -0.00 -0.01 0.01 0.00 -0.03 -0.03 -0.03 -0.01 0.00 53 6 0.02 -0.00 -0.01 0.02 0.05 0.04 0.01 0.03 -0.01 54 6 0.03 -0.00 -0.01 -0.00 0.07 0.02 0.02 0.04 -0.01 55 1 0.03 0.00 -0.01 -0.02 0.09 0.01 0.01 0.05 -0.03 56 1 0.04 0.00 -0.01 0.00 0.10 0.04 0.04 0.05 0.00 57 6 0.02 -0.01 0.01 -0.02 0.01 -0.03 -0.01 -0.00 0.01 58 1 0.02 -0.01 0.02 -0.03 -0.02 -0.05 -0.02 -0.02 0.01 59 1 0.02 -0.01 0.00 -0.05 0.03 -0.04 -0.03 0.01 -0.00 60 6 0.03 -0.01 0.01 -0.01 0.04 -0.00 0.02 0.01 0.01 61 1 0.04 -0.01 0.01 -0.03 0.06 -0.01 0.02 0.01 0.01 62 6 0.04 -0.01 0.02 0.02 0.02 0.02 0.03 -0.01 0.02 63 1 0.05 -0.01 0.02 0.03 0.04 0.04 0.06 -0.00 0.02 64 1 0.03 -0.02 0.03 0.02 -0.00 0.01 0.03 -0.03 0.04 65 6 0.01 -0.01 0.01 0.04 -0.04 0.01 -0.00 -0.01 0.02 66 1 -0.00 -0.01 0.01 0.06 -0.05 0.03 -0.01 -0.01 0.02 67 1 0.01 -0.01 0.03 0.04 -0.06 -0.01 -0.01 -0.02 0.03 68 6 0.02 -0.01 -0.00 0.05 0.03 0.06 0.03 0.02 0.00 69 1 0.02 -0.00 -0.01 0.07 0.02 0.07 0.02 0.02 -0.00 70 1 0.03 -0.01 -0.00 0.06 0.05 0.08 0.05 0.02 -0.00 71 6 0.02 -0.01 0.01 0.05 -0.00 0.04 0.02 -0.00 0.02 72 1 0.02 -0.01 0.02 0.06 -0.02 0.06 0.03 -0.01 0.03 73 1 0.01 -0.02 -0.01 0.05 0.14 0.03 0.03 0.07 -0.02 74 6 0.00 -0.00 -0.04 -0.04 -0.02 0.05 0.02 0.06 0.05 75 6 0.06 0.02 -0.02 -0.09 -0.03 0.05 -0.02 -0.00 -0.10 76 6 0.02 -0.05 0.03 0.06 0.05 -0.08 -0.01 -0.06 -0.01 77 6 -0.03 -0.09 0.10 -0.03 -0.02 0.03 -0.01 -0.05 -0.01 78 1 0.00 -0.07 -0.06 0.02 0.05 -0.19 0.00 -0.07 -0.01 79 1 0.08 0.01 0.04 0.15 0.09 -0.05 -0.01 -0.04 -0.01 80 1 -0.19 -0.03 0.16 -0.18 -0.00 0.06 0.05 -0.09 -0.05 81 1 0.01 -0.26 0.17 0.03 -0.13 0.14 -0.02 0.04 -0.02 82 1 -0.01 0.00 -0.04 -0.02 -0.02 0.05 -0.02 0.14 0.06 83 1 -0.03 0.02 -0.04 -0.03 -0.03 0.06 0.08 -0.01 0.11 84 1 0.15 0.03 -0.02 -0.16 -0.04 0.05 -0.11 0.07 -0.17 85 1 0.04 0.09 0.03 -0.08 -0.08 0.02 0.01 -0.10 -0.16 86 6 -0.04 -0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.05 87 6 -0.06 -0.03 0.05 -0.06 -0.04 0.06 -0.06 -0.03 0.04 88 1 -0.04 -0.02 0.07 -0.03 -0.02 0.11 -0.01 -0.04 0.11 89 1 -0.09 -0.03 0.05 -0.11 -0.06 0.06 -0.14 -0.05 0.06 90 1 -0.07 -0.03 0.04 -0.08 -0.05 0.06 -0.08 -0.03 0.02 91 6 -0.01 -0.00 0.01 0.04 0.03 -0.02 0.09 0.03 -0.07 92 1 0.01 0.00 0.03 0.07 0.05 0.04 0.14 0.03 0.00 93 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.08 0.04 -0.09 94 1 0.00 0.01 -0.02 0.07 0.05 -0.07 0.12 0.06 -0.13 95 6 -0.03 -0.01 0.02 0.01 0.00 -0.03 -0.00 0.00 -0.02 96 1 -0.02 -0.00 -0.01 0.04 0.02 -0.08 0.03 0.03 -0.09 97 1 -0.06 -0.02 0.02 -0.04 -0.02 -0.03 -0.08 -0.02 -0.01 98 1 -0.02 -0.01 0.04 0.04 0.02 0.02 0.05 -0.01 0.05 99 8 -0.02 0.14 0.07 -0.09 -0.09 -0.12 0.04 0.01 0.01 100 6 0.03 0.15 0.06 -0.04 0.03 -0.03 0.10 0.09 0.05 101 1 0.14 0.17 0.03 -0.03 0.13 -0.09 0.21 0.17 -0.01 102 6 -0.08 0.09 -0.01 -0.04 0.01 -0.02 0.02 0.01 -0.01 103 1 -0.02 0.06 -0.06 -0.13 0.06 0.04 0.03 0.01 -0.03 104 1 -0.13 0.11 0.02 0.01 -0.01 -0.05 0.00 -0.00 -0.01 105 6 -0.05 0.08 -0.04 -0.02 0.03 0.01 0.04 0.01 -0.00 106 1 0.01 0.03 -0.11 -0.05 -0.01 0.07 0.08 -0.06 -0.03 107 1 -0.11 0.08 -0.03 -0.04 0.02 -0.04 -0.04 0.01 -0.01 108 6 -0.14 0.06 -0.05 0.07 0.06 0.02 0.02 0.01 -0.01 109 1 -0.16 0.01 -0.13 0.09 0.14 0.11 0.02 0.00 -0.02 110 1 -0.21 0.08 -0.01 0.17 0.03 -0.03 0.01 0.00 0.00 111 1 0.01 0.19 0.15 -0.01 0.02 0.05 0.09 0.13 0.19 25 26 27 A A A Frequencies -- 109.3655 112.0331 126.9859 Red. masses -- 2.7904 3.6321 3.3663 Frc consts -- 0.0197 0.0269 0.0320 IR Inten -- 0.3854 1.8716 0.7229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.03 -0.03 0.00 -0.01 -0.01 -0.01 2 1 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.02 3 8 0.00 0.01 -0.01 -0.03 -0.03 0.01 -0.01 0.01 -0.03 4 3 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.00 5 8 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.06 6 6 -0.01 0.00 0.00 -0.02 -0.02 -0.00 -0.02 -0.03 -0.04 7 8 0.02 -0.05 0.02 0.02 0.05 -0.01 0.10 0.04 -0.04 8 8 0.08 0.09 0.04 -0.05 0.01 -0.08 0.02 -0.10 0.11 9 6 -0.02 -0.04 0.06 -0.00 0.06 0.01 0.07 0.07 -0.04 10 1 0.01 -0.06 0.13 0.01 0.06 0.03 0.06 0.12 -0.06 11 1 -0.09 -0.03 0.06 -0.02 0.06 0.01 0.11 0.06 -0.05 12 6 0.00 -0.05 0.03 0.01 0.05 -0.00 0.05 0.04 -0.02 13 1 -0.00 -0.00 0.03 -0.00 0.06 -0.01 0.04 0.10 -0.03 14 1 0.02 -0.07 0.02 0.01 0.04 0.00 0.08 0.00 -0.03 15 6 0.02 0.05 0.01 0.01 -0.01 -0.08 -0.03 0.05 0.19 16 1 0.09 0.08 0.03 0.01 0.00 -0.12 -0.02 0.04 0.34 17 1 -0.08 0.06 0.05 0.03 -0.01 -0.09 -0.06 0.16 0.14 18 6 0.13 0.16 0.11 0.03 0.14 0.12 0.08 -0.05 0.03 19 1 0.26 0.39 0.05 0.04 0.40 0.09 0.19 0.01 -0.00 20 1 0.13 0.11 0.37 0.10 0.07 0.36 0.11 -0.07 0.11 21 6 0.03 -0.01 0.01 -0.05 -0.03 -0.01 0.01 -0.01 0.02 22 6 0.03 -0.02 0.02 -0.06 -0.04 -0.03 0.03 -0.02 0.05 23 6 0.01 -0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 24 1 0.01 0.01 0.00 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 25 1 0.02 -0.01 -0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 27 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 30 1 -0.02 0.01 0.01 0.02 -0.03 -0.02 0.01 -0.01 -0.01 31 1 -0.02 -0.01 0.01 0.03 -0.00 -0.02 0.02 -0.00 -0.00 32 6 0.01 0.01 0.00 -0.02 -0.03 -0.00 -0.00 -0.01 -0.01 33 1 0.01 0.01 -0.00 -0.03 -0.04 -0.00 -0.00 -0.01 -0.01 34 1 0.00 0.02 0.00 -0.01 -0.05 -0.01 -0.00 -0.02 -0.01 35 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 36 1 -0.01 0.01 0.00 0.02 -0.03 -0.01 0.01 -0.01 -0.01 37 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 38 1 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.00 0.00 39 1 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 40 6 0.02 -0.01 -0.00 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 41 1 0.02 -0.01 -0.01 -0.04 0.00 0.02 -0.01 0.00 -0.00 42 1 0.02 -0.01 -0.00 -0.04 -0.00 0.01 -0.01 -0.01 -0.01 43 6 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.01 0.01 44 1 0.01 -0.03 -0.01 -0.02 0.03 0.01 -0.01 0.01 0.01 45 1 -0.01 -0.03 -0.00 0.01 0.03 0.00 0.01 0.01 0.01 46 6 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 47 1 0.01 -0.02 -0.00 -0.02 0.03 0.01 0.00 0.00 0.01 48 6 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.04 49 1 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.03 -0.02 -0.05 50 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.07 -0.01 -0.05 51 6 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.04 0.01 -0.01 52 1 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.04 0.02 0.00 53 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.05 54 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.03 -0.04 55 1 -0.00 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.03 -0.04 56 1 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 -0.03 -0.05 57 6 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.00 0.01 58 1 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.01 0.03 59 1 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 60 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 61 1 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 -0.02 0.00 62 6 -0.02 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 63 1 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 -0.00 -0.01 -0.02 64 1 -0.02 -0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.02 65 6 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.06 0.02 -0.00 66 1 -0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.10 0.03 -0.02 67 1 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.06 0.04 0.03 68 6 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.05 69 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 -0.07 0.00 -0.06 70 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 -0.02 -0.07 71 6 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 0.01 -0.02 72 1 -0.02 0.00 -0.02 -0.03 0.00 -0.01 -0.06 0.01 -0.02 73 1 -0.00 0.01 0.00 -0.03 -0.02 -0.00 -0.02 -0.04 -0.03 74 6 0.02 -0.03 -0.14 0.01 -0.02 -0.04 -0.04 0.06 0.15 75 6 -0.01 -0.02 -0.11 -0.02 0.00 0.02 -0.05 -0.02 -0.09 76 6 0.01 -0.04 -0.00 -0.01 0.06 -0.00 -0.00 0.04 -0.01 77 6 -0.04 -0.08 0.06 -0.01 0.04 0.00 -0.02 0.00 0.02 78 1 0.01 -0.08 -0.09 -0.01 0.05 -0.02 -0.05 0.08 -0.02 79 1 0.07 0.04 -0.01 -0.01 0.07 -0.01 0.01 0.01 0.01 80 1 -0.13 -0.07 0.08 -0.02 0.04 0.00 -0.09 0.02 0.03 81 1 -0.01 -0.14 0.12 -0.01 0.03 0.01 0.00 -0.07 0.04 82 1 -0.07 -0.09 -0.18 0.04 -0.06 -0.04 -0.07 0.22 0.17 83 1 0.13 -0.01 -0.21 0.00 0.00 -0.06 -0.01 -0.05 0.26 84 1 -0.22 -0.09 -0.06 -0.12 -0.05 0.06 -0.24 0.08 -0.18 85 1 0.07 -0.08 -0.28 0.01 -0.02 -0.05 0.03 -0.16 -0.24 86 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 0.01 -0.01 0.02 87 6 0.03 0.01 -0.02 -0.08 -0.03 0.06 0.03 0.01 -0.01 88 1 0.01 0.03 -0.04 -0.06 -0.02 0.11 0.00 0.02 -0.05 89 1 0.06 0.01 -0.03 -0.12 -0.05 0.07 0.07 0.01 -0.03 90 1 0.02 -0.00 -0.00 -0.11 -0.04 0.06 0.03 -0.00 0.00 91 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.05 -0.02 0.04 92 1 -0.04 0.01 -0.00 0.02 0.02 0.04 -0.08 -0.01 0.01 93 1 -0.03 -0.02 0.03 -0.03 -0.02 0.00 -0.05 -0.03 0.06 94 1 -0.02 -0.02 0.03 0.02 0.00 -0.04 -0.06 -0.03 0.07 95 6 0.03 0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.00 0.01 96 1 0.03 -0.00 -0.01 0.01 0.00 -0.04 -0.00 -0.02 0.04 97 1 0.06 0.01 -0.03 -0.05 -0.03 0.01 0.06 0.01 -0.01 98 1 0.01 0.03 -0.03 0.01 0.00 0.05 -0.02 0.01 -0.03 99 8 -0.06 -0.01 -0.02 0.16 0.05 0.06 0.05 0.05 0.00 100 6 -0.04 0.00 -0.01 0.18 0.06 0.07 -0.02 -0.01 -0.03 101 1 -0.05 0.01 -0.01 0.29 0.08 0.04 -0.06 -0.07 0.01 102 6 -0.06 0.02 -0.01 0.14 -0.03 0.01 0.06 0.01 -0.00 103 1 -0.08 0.03 -0.00 0.20 -0.07 -0.03 0.09 -0.02 -0.01 104 1 -0.06 0.01 -0.01 0.11 -0.02 0.02 0.07 0.03 -0.00 105 6 -0.03 0.02 -0.00 0.10 -0.04 0.00 0.00 0.00 -0.00 106 1 -0.04 0.03 0.01 0.16 -0.10 -0.05 -0.01 0.04 -0.00 107 1 -0.01 0.02 -0.01 0.02 -0.04 0.03 0.02 0.00 0.02 108 6 -0.02 0.03 -0.00 0.05 -0.08 -0.01 0.00 -0.02 -0.01 109 1 -0.02 0.06 0.01 0.03 -0.15 -0.08 -0.00 -0.06 -0.02 110 1 0.01 0.02 -0.01 -0.04 -0.05 0.03 -0.04 -0.00 0.01 111 1 -0.03 -0.01 -0.00 0.15 0.11 0.15 -0.03 -0.01 -0.11 28 29 30 A A A Frequencies -- 129.4452 134.4229 138.5588 Red. masses -- 3.0830 3.2188 3.4660 Frc consts -- 0.0304 0.0343 0.0392 IR Inten -- 1.0597 2.0172 3.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 2 1 0.01 0.01 0.01 0.01 -0.01 0.00 0.02 -0.06 0.01 3 8 0.01 -0.02 0.02 0.04 -0.04 -0.01 0.01 0.01 -0.01 4 3 0.01 0.01 -0.03 -0.01 -0.05 -0.00 0.01 0.03 0.01 5 8 0.00 0.02 0.06 -0.00 0.00 0.01 -0.02 -0.06 -0.01 6 6 0.01 0.02 0.05 -0.00 0.01 0.01 -0.02 -0.06 -0.00 7 8 -0.07 -0.03 -0.09 -0.01 -0.00 -0.01 0.07 0.02 0.07 8 8 -0.01 -0.05 -0.03 -0.04 -0.10 -0.09 0.05 0.11 0.09 9 6 -0.11 -0.10 0.05 -0.01 -0.01 0.00 0.08 0.07 -0.01 10 1 -0.05 -0.15 0.19 -0.01 -0.02 0.02 0.05 0.11 -0.09 11 1 -0.27 -0.15 0.04 -0.03 -0.02 0.00 0.17 0.10 -0.01 12 6 0.00 0.06 -0.07 -0.01 0.01 -0.01 0.03 -0.05 0.05 13 1 0.04 0.09 -0.03 -0.02 0.01 -0.01 0.01 -0.05 0.04 14 1 0.00 0.10 -0.15 -0.02 0.02 -0.00 0.04 -0.08 0.09 15 6 0.00 0.01 0.01 0.01 -0.01 -0.03 -0.00 0.02 0.03 16 1 0.01 0.01 0.05 -0.00 -0.02 0.02 0.03 0.04 -0.01 17 1 0.01 0.05 -0.02 0.06 0.05 -0.08 -0.06 -0.03 0.08 18 6 0.04 0.01 0.01 0.06 0.02 0.01 -0.04 0.00 0.00 19 1 0.08 0.11 -0.01 0.09 0.19 -0.01 -0.05 -0.13 0.01 20 1 0.08 -0.01 0.11 0.14 -0.04 0.17 -0.12 0.05 -0.11 21 6 -0.02 0.00 -0.00 -0.00 0.06 0.02 -0.01 0.04 -0.01 22 6 -0.04 0.02 -0.03 -0.02 0.19 0.06 -0.07 0.12 -0.05 23 6 -0.00 -0.02 0.00 -0.01 -0.04 -0.00 0.02 -0.04 0.01 24 1 -0.00 -0.03 -0.00 -0.01 -0.06 -0.02 0.03 -0.06 0.00 25 1 -0.01 -0.02 0.02 -0.02 -0.03 0.01 0.03 -0.06 0.02 26 6 -0.00 -0.01 0.01 -0.01 -0.03 0.00 0.02 -0.03 0.03 27 6 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.02 -0.03 -0.02 28 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.04 -0.04 29 6 0.02 -0.01 -0.01 0.04 -0.03 -0.03 0.03 -0.02 -0.04 30 1 0.03 -0.03 -0.01 0.05 -0.06 -0.05 0.03 -0.05 -0.04 31 1 0.03 0.00 -0.02 0.07 -0.00 -0.05 0.03 -0.01 -0.06 32 6 0.00 -0.02 0.01 0.00 -0.04 -0.00 0.01 -0.02 0.03 33 1 -0.01 -0.02 0.01 -0.01 -0.04 0.00 -0.01 -0.02 0.05 34 1 0.00 -0.03 0.01 0.01 -0.06 -0.01 0.03 -0.04 0.04 35 6 0.01 -0.01 -0.00 0.03 -0.02 -0.02 0.01 -0.00 -0.01 36 1 0.01 -0.01 -0.00 0.04 -0.03 -0.03 0.00 0.01 -0.01 37 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 0.02 -0.01 38 1 0.01 0.01 -0.00 0.03 0.02 -0.02 -0.01 0.04 -0.04 39 1 0.00 0.00 0.00 0.02 0.01 -0.00 -0.02 0.04 0.01 40 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.03 41 1 -0.01 0.00 0.00 -0.03 -0.01 0.02 0.02 -0.03 0.03 42 1 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.00 0.05 43 6 0.01 0.01 0.00 0.02 0.01 -0.00 0.02 -0.02 -0.03 44 1 -0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.03 -0.03 45 1 0.02 0.02 0.00 0.04 0.03 -0.00 0.01 -0.01 -0.04 46 6 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 47 1 -0.00 0.02 0.01 0.01 0.03 0.01 -0.00 0.01 -0.00 48 6 0.03 0.01 0.04 -0.00 0.02 0.02 0.01 -0.06 0.01 49 1 0.02 0.02 0.06 -0.01 0.02 0.03 0.04 -0.08 0.01 50 1 0.06 0.02 0.05 0.01 0.03 0.02 0.00 -0.08 0.01 51 6 0.03 -0.00 0.01 -0.01 0.01 0.00 0.03 -0.01 0.01 52 1 0.04 -0.01 -0.00 -0.01 0.01 0.01 0.06 0.00 0.01 53 6 0.01 0.02 0.05 -0.00 0.01 0.01 -0.02 -0.07 0.01 54 6 -0.01 0.02 0.04 -0.02 0.01 0.01 -0.02 -0.07 0.02 55 1 -0.02 0.03 0.04 -0.02 0.02 0.01 0.01 -0.09 0.03 56 1 -0.02 0.03 0.05 -0.01 0.01 0.01 -0.06 -0.09 0.01 57 6 -0.01 -0.00 -0.01 -0.03 -0.01 0.00 0.05 0.00 0.01 58 1 -0.01 -0.02 -0.03 -0.03 -0.02 -0.01 0.06 0.06 0.00 59 1 -0.03 0.01 -0.00 -0.04 0.00 0.01 0.09 -0.02 0.02 60 6 -0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 61 1 -0.04 0.01 -0.00 -0.03 -0.01 -0.00 0.00 -0.01 0.00 62 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.06 0.02 -0.01 63 1 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.10 0.01 -0.01 64 1 0.00 -0.01 -0.03 -0.01 -0.02 -0.02 -0.05 0.06 -0.03 65 6 0.05 -0.02 -0.01 0.01 0.00 -0.01 -0.02 0.02 -0.00 66 1 0.09 -0.02 0.01 0.02 0.01 -0.01 -0.03 0.02 -0.00 67 1 0.05 -0.03 -0.04 0.01 -0.01 -0.02 -0.01 0.06 -0.00 68 6 0.03 0.01 0.04 0.01 0.01 -0.00 -0.06 -0.05 0.01 69 1 0.06 0.00 0.05 0.02 0.02 -0.00 -0.07 -0.06 0.01 70 1 0.03 0.02 0.05 0.01 0.01 -0.01 -0.10 -0.06 0.01 71 6 0.04 -0.01 0.01 0.01 -0.00 -0.01 -0.06 0.01 -0.01 72 1 0.05 -0.01 0.00 0.01 -0.01 -0.02 -0.08 0.03 -0.02 73 1 0.01 0.04 0.04 -0.01 0.02 0.00 -0.02 -0.08 0.01 74 6 0.00 0.01 0.02 0.02 0.02 0.05 -0.01 -0.03 -0.06 75 6 -0.01 -0.01 -0.05 -0.01 -0.02 -0.06 0.00 0.01 0.04 76 6 0.00 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.03 -0.01 77 6 0.01 0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.04 0.01 78 1 0.07 -0.11 0.03 0.01 -0.01 -0.00 -0.05 0.07 -0.02 79 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 -0.00 80 1 0.04 0.08 0.04 0.00 0.01 0.01 -0.03 -0.07 -0.02 81 1 0.01 0.02 -0.03 -0.00 0.02 0.01 0.00 -0.05 0.02 82 1 0.01 0.07 0.03 0.06 0.12 0.08 -0.05 -0.12 -0.09 83 1 0.00 -0.02 0.07 -0.02 -0.04 0.14 0.05 0.02 -0.14 84 1 -0.10 0.01 -0.07 -0.13 0.02 -0.10 0.08 -0.04 0.08 85 1 0.02 -0.07 -0.11 0.04 -0.10 -0.15 -0.02 0.07 0.09 86 6 -0.02 0.01 -0.01 -0.01 0.09 0.03 -0.03 0.06 -0.03 87 6 -0.04 -0.01 0.02 0.08 0.06 -0.07 -0.03 0.02 0.00 88 1 -0.01 -0.03 0.05 0.10 -0.09 -0.11 0.04 -0.09 0.05 89 1 -0.08 -0.01 0.04 0.03 0.11 -0.01 -0.14 0.04 0.06 90 1 -0.03 0.00 0.00 0.19 0.15 -0.15 0.02 0.08 -0.09 91 6 0.03 0.01 -0.03 0.06 0.03 -0.04 0.11 0.05 -0.10 92 1 0.05 -0.01 -0.00 0.08 -0.12 -0.09 0.18 -0.06 -0.05 93 1 0.03 0.02 -0.04 0.17 0.12 -0.12 0.17 0.11 -0.17 94 1 0.04 0.02 -0.05 -0.01 0.06 0.02 0.11 0.09 -0.12 95 6 -0.03 -0.01 0.01 -0.15 -0.03 0.13 -0.11 -0.02 0.06 96 1 -0.02 0.01 -0.01 -0.22 -0.01 0.19 -0.11 0.03 0.03 97 1 -0.07 -0.02 0.03 -0.21 0.01 0.18 -0.23 -0.02 0.11 98 1 -0.00 -0.03 0.04 -0.13 -0.18 0.09 -0.04 -0.12 0.12 99 8 0.07 0.13 -0.05 -0.06 -0.08 0.02 0.03 0.07 -0.04 100 6 -0.13 -0.04 -0.11 0.05 0.00 0.06 -0.07 0.01 -0.06 101 1 -0.30 -0.17 -0.00 0.12 0.07 0.00 -0.14 -0.04 -0.02 102 6 0.12 0.02 -0.01 -0.08 -0.01 0.02 0.06 0.01 -0.02 103 1 0.18 -0.04 0.01 -0.12 0.03 0.02 0.08 -0.01 -0.02 104 1 0.19 0.06 -0.03 -0.10 -0.02 0.03 0.09 0.01 -0.04 105 6 -0.06 0.01 0.01 0.03 -0.01 -0.01 -0.04 0.01 0.01 106 1 -0.12 0.10 0.05 0.05 -0.04 -0.02 -0.07 0.04 0.03 107 1 -0.00 0.01 0.07 0.01 -0.01 -0.04 -0.03 0.01 0.04 108 6 0.00 -0.04 0.01 -0.00 0.03 0.00 0.00 -0.02 0.00 109 1 0.01 -0.14 0.02 -0.01 0.09 0.00 0.01 -0.07 0.02 110 1 -0.05 -0.00 0.02 0.03 0.01 -0.01 -0.02 -0.01 0.01 111 1 -0.16 -0.04 -0.37 0.07 -0.00 0.18 -0.09 0.01 -0.16 31 32 33 A A A Frequencies -- 143.4695 150.1503 163.6787 Red. masses -- 3.6933 3.6809 3.6122 Frc consts -- 0.0448 0.0489 0.0570 IR Inten -- 0.6663 1.5527 0.3522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.02 -0.03 -0.01 0.04 -0.02 0.06 2 1 -0.05 0.02 -0.04 -0.02 0.00 -0.04 0.03 -0.00 -0.01 3 8 -0.02 -0.04 -0.05 -0.02 -0.03 -0.03 0.01 0.01 0.04 4 3 0.02 0.03 -0.00 -0.01 0.00 0.02 0.01 0.02 -0.00 5 8 0.03 0.01 0.03 0.01 0.01 0.01 -0.00 0.04 -0.00 6 6 0.02 0.04 -0.01 0.01 0.01 -0.02 0.00 0.05 -0.04 7 8 0.01 -0.02 0.14 -0.04 0.01 -0.13 -0.01 -0.01 0.02 8 8 -0.02 0.02 -0.05 0.07 0.17 0.16 -0.01 -0.02 -0.03 9 6 0.07 0.04 -0.01 -0.08 -0.06 0.02 0.00 -0.00 -0.00 10 1 0.02 0.05 -0.13 -0.03 -0.09 0.14 -0.00 -0.01 -0.02 11 1 0.20 0.11 0.01 -0.22 -0.12 0.00 0.02 0.01 -0.00 12 6 -0.04 -0.12 0.11 0.03 0.10 -0.10 -0.01 -0.02 0.01 13 1 -0.07 -0.19 0.07 0.07 0.16 -0.06 -0.01 -0.03 0.01 14 1 -0.05 -0.15 0.20 0.04 0.14 -0.19 -0.01 -0.02 0.02 15 6 0.02 0.01 -0.06 -0.01 0.05 0.08 0.00 -0.02 -0.02 16 1 0.02 0.01 -0.08 0.04 0.08 0.05 -0.01 -0.02 -0.03 17 1 0.04 -0.00 -0.06 -0.12 -0.00 0.16 0.02 -0.02 -0.03 18 6 -0.03 0.02 -0.01 -0.06 0.00 0.01 0.00 -0.00 -0.00 19 1 -0.06 0.03 -0.01 -0.06 -0.21 0.02 -0.01 0.01 -0.00 20 1 -0.03 0.02 -0.01 -0.18 0.08 -0.17 0.02 -0.01 0.00 21 6 -0.03 -0.00 0.03 -0.02 -0.00 0.01 0.02 -0.01 0.03 22 6 0.03 0.00 0.11 0.01 0.03 0.07 -0.02 -0.02 -0.02 23 6 -0.07 -0.02 -0.02 -0.03 -0.05 -0.02 0.10 -0.10 0.05 24 1 -0.08 -0.05 -0.05 -0.03 -0.07 -0.04 0.13 -0.12 0.07 25 1 -0.11 -0.00 0.01 -0.05 -0.04 0.00 0.14 -0.14 0.05 26 6 -0.06 -0.03 -0.04 -0.03 -0.04 -0.01 0.07 -0.04 0.10 27 6 -0.01 0.01 0.00 0.01 -0.03 -0.02 0.06 -0.09 -0.03 28 1 -0.00 0.02 0.01 0.02 -0.02 -0.02 0.07 -0.12 -0.07 29 6 0.05 -0.03 -0.02 0.05 -0.05 -0.04 0.03 -0.04 -0.04 30 1 0.05 -0.07 -0.04 0.06 -0.08 -0.05 0.05 -0.08 -0.04 31 1 0.09 -0.01 -0.02 0.08 -0.02 -0.05 0.02 -0.02 -0.10 32 6 -0.02 -0.06 -0.05 -0.01 -0.07 -0.02 0.04 -0.02 0.13 33 1 -0.02 -0.08 -0.07 -0.02 -0.08 -0.02 -0.02 0.00 0.18 34 1 -0.03 -0.09 -0.07 0.00 -0.09 -0.03 0.08 -0.05 0.16 35 6 0.03 -0.05 -0.03 0.03 -0.05 -0.03 -0.01 0.02 0.03 36 1 0.06 -0.07 -0.05 0.04 -0.06 -0.04 -0.04 0.05 0.03 37 6 0.04 -0.03 -0.01 0.02 -0.03 -0.02 -0.05 0.07 0.01 38 1 0.08 -0.03 0.02 0.04 -0.02 -0.01 -0.10 0.11 -0.09 39 1 0.05 -0.06 -0.04 0.02 -0.03 -0.02 -0.09 0.15 0.10 40 6 -0.06 -0.01 -0.03 -0.03 -0.03 -0.01 0.07 -0.03 0.12 41 1 -0.10 0.03 -0.03 -0.05 -0.01 -0.00 0.10 -0.10 0.15 42 1 -0.08 -0.04 -0.05 -0.04 -0.04 -0.01 0.08 0.04 0.18 43 6 -0.00 0.05 0.03 0.01 0.01 -0.00 0.04 -0.09 -0.07 44 1 -0.05 0.09 0.05 -0.01 0.03 0.01 0.10 -0.15 -0.08 45 1 0.06 0.07 0.06 0.04 0.02 0.01 -0.03 -0.09 -0.14 46 6 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.02 47 1 -0.01 0.03 0.02 -0.00 0.01 0.00 -0.01 0.01 0.01 48 6 -0.01 0.05 -0.02 -0.02 0.02 -0.04 -0.08 0.08 -0.08 49 1 -0.04 0.07 -0.02 -0.02 0.03 -0.05 -0.10 0.10 -0.10 50 1 -0.01 0.07 -0.02 -0.03 0.03 -0.04 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0.06 0.06 -0.02 0.01 0.04 -0.05 -0.01 0.11 -0.12 70 1 0.09 0.04 -0.03 0.05 0.01 -0.05 0.07 0.05 -0.12 71 6 0.05 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 72 1 0.07 -0.02 0.01 0.02 -0.00 0.01 0.02 -0.00 0.00 73 1 0.02 0.06 -0.02 0.03 0.04 -0.03 0.03 0.06 -0.04 74 6 0.02 -0.00 -0.02 -0.02 -0.03 -0.07 0.00 -0.00 0.00 75 6 0.00 0.00 0.01 -0.00 0.02 0.06 0.01 0.00 0.01 76 6 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.01 -0.00 77 6 -0.01 -0.07 0.00 0.01 0.06 -0.01 -0.00 -0.01 -0.00 78 1 -0.05 0.04 -0.03 0.06 -0.06 0.03 -0.00 -0.00 -0.01 79 1 -0.02 -0.01 -0.02 0.02 0.01 0.01 -0.00 -0.01 -0.00 80 1 0.01 -0.13 -0.06 0.01 0.12 0.05 0.00 -0.02 -0.01 81 1 -0.01 -0.01 0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 82 1 0.05 -0.03 -0.02 -0.10 -0.16 -0.12 0.02 0.01 0.01 83 1 0.01 0.00 -0.03 0.07 0.04 -0.19 -0.01 0.00 0.01 84 1 0.03 -0.01 0.03 0.11 -0.04 0.11 0.02 0.00 0.01 85 1 -0.01 0.01 0.04 -0.04 0.11 0.14 0.00 0.01 0.01 86 6 -0.00 -0.01 0.07 -0.01 0.01 0.05 -0.02 -0.01 -0.01 87 6 0.05 0.01 -0.02 0.04 0.02 -0.02 -0.05 -0.02 0.03 88 1 0.00 0.01 -0.10 0.01 -0.01 -0.06 -0.03 -0.01 0.06 89 1 0.13 0.03 -0.04 0.06 0.04 -0.01 -0.08 -0.03 0.03 90 1 0.08 0.02 0.00 0.07 0.04 -0.02 -0.06 -0.03 0.03 91 6 -0.11 -0.04 0.09 -0.05 -0.01 0.05 0.00 -0.00 -0.01 92 1 -0.17 -0.04 0.01 -0.08 -0.05 -0.01 0.02 0.02 0.01 93 1 -0.08 -0.03 0.12 -0.02 0.01 0.05 -0.01 -0.01 -0.01 94 1 -0.16 -0.06 0.17 -0.10 -0.02 0.11 0.03 0.00 -0.04 95 6 -0.04 -0.02 0.06 -0.06 -0.02 0.07 -0.00 -0.00 -0.01 96 1 -0.09 -0.05 0.14 -0.10 -0.03 0.12 0.01 0.00 -0.04 97 1 0.03 0.01 0.05 -0.04 0.00 0.08 -0.02 -0.01 -0.01 98 1 -0.09 -0.04 -0.02 -0.08 -0.06 0.01 0.01 0.01 0.02 99 8 0.04 0.09 -0.06 0.01 -0.04 0.01 -0.00 0.01 0.00 100 6 -0.06 0.04 -0.06 0.06 -0.00 0.03 -0.02 -0.01 -0.01 101 1 -0.12 0.01 -0.03 0.10 0.03 0.00 -0.05 -0.03 0.00 102 6 0.08 0.03 -0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.01 103 1 0.11 -0.01 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.02 104 1 0.14 0.05 -0.04 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 105 6 -0.05 0.02 0.01 0.04 -0.02 -0.00 -0.01 0.00 0.00 106 1 -0.07 0.03 0.03 0.06 -0.04 -0.01 -0.02 0.02 0.01 107 1 -0.06 0.02 0.04 0.03 -0.02 -0.02 0.00 0.00 0.01 108 6 0.01 -0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 109 1 0.02 -0.08 0.03 0.02 0.01 -0.01 -0.00 -0.00 0.01 110 1 -0.02 0.01 0.01 0.02 -0.01 -0.00 -0.00 -0.01 0.00 111 1 -0.09 0.06 -0.15 0.07 -0.00 0.09 -0.03 -0.01 -0.05 34 35 36 A A A Frequencies -- 184.1270 198.9354 224.4320 Red. masses -- 4.5993 3.3550 1.0141 Frc consts -- 0.0919 0.0782 0.0301 IR Inten -- 7.0419 1.0454 0.0128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.02 0.01 -0.01 0.03 -0.00 -0.02 0.00 0.00 0.00 3 8 -0.02 -0.01 0.04 0.07 -0.01 -0.06 0.00 0.00 -0.00 4 3 -0.04 0.02 0.07 0.01 0.01 -0.00 0.00 0.00 -0.00 5 8 -0.18 0.13 0.27 -0.04 0.03 0.04 -0.00 0.00 -0.00 6 6 0.02 0.05 0.05 0.00 0.02 0.00 0.00 0.00 -0.00 7 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.02 -0.03 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.01 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.01 -0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.05 -0.03 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 20 1 0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.01 -0.02 -0.02 0.03 0.08 0.00 0.00 0.00 0.00 22 6 -0.00 0.02 0.02 0.04 -0.02 -0.04 0.00 -0.00 -0.00 23 6 0.02 0.04 -0.01 -0.12 -0.09 0.04 -0.00 -0.00 0.00 24 1 0.02 0.06 0.01 -0.16 -0.16 -0.04 -0.00 -0.00 -0.00 25 1 0.02 0.05 -0.03 -0.19 -0.11 0.14 -0.00 -0.00 0.00 26 6 0.01 0.02 -0.02 -0.08 -0.06 0.05 -0.00 -0.00 0.00 27 6 -0.00 0.02 0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 28 1 -0.01 0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 29 6 -0.02 0.02 0.03 0.08 -0.05 -0.06 0.00 -0.00 -0.00 30 1 -0.03 0.06 0.04 0.12 -0.20 -0.11 0.00 -0.00 -0.00 31 1 -0.05 -0.00 0.05 0.18 0.06 -0.14 0.00 0.00 -0.00 32 6 0.01 0.03 -0.02 -0.08 -0.10 0.07 -0.00 -0.00 0.00 33 1 0.03 0.04 -0.04 -0.17 -0.12 0.11 -0.00 -0.00 0.00 34 1 -0.01 0.06 -0.03 -0.01 -0.18 0.11 -0.00 -0.00 0.00 35 6 -0.01 0.01 0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.00 36 1 -0.01 0.01 0.01 0.02 -0.04 -0.01 0.00 -0.00 0.00 37 6 0.00 -0.02 -0.00 -0.05 0.08 0.03 -0.00 0.00 0.00 38 1 0.00 -0.03 0.02 -0.04 0.13 -0.04 -0.00 0.00 -0.00 39 1 0.01 -0.04 -0.02 -0.09 0.12 0.08 -0.00 0.00 0.00 40 6 0.01 0.01 -0.03 -0.11 0.00 0.07 -0.00 -0.00 0.00 41 1 0.02 0.01 -0.04 -0.15 0.02 0.09 -0.00 0.00 0.00 42 1 0.02 -0.00 -0.04 -0.15 0.00 0.10 -0.00 -0.00 0.00 43 6 0.00 -0.00 -0.01 -0.04 0.11 0.07 -0.00 0.00 0.00 44 1 0.01 -0.01 -0.02 -0.12 0.18 0.10 -0.00 0.00 0.00 45 1 -0.01 -0.02 -0.00 0.07 0.16 0.09 0.00 0.00 0.00 46 6 0.01 -0.01 -0.01 -0.07 0.07 0.05 -0.00 0.00 0.00 47 1 0.01 -0.02 -0.02 -0.08 0.11 0.07 -0.00 0.00 0.00 48 6 -0.00 -0.11 -0.11 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 49 1 0.06 -0.13 -0.19 0.02 -0.03 -0.02 -0.00 -0.00 -0.00 50 1 -0.09 -0.17 -0.12 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 51 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 53 6 0.00 -0.08 -0.09 -0.00 -0.02 -0.00 0.00 0.00 -0.00 54 6 0.06 -0.10 -0.07 0.01 -0.02 -0.00 0.00 -0.00 0.00 55 1 0.13 -0.14 -0.07 0.02 -0.03 0.00 0.00 -0.00 0.00 56 1 0.07 -0.14 -0.11 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 57 6 0.15 0.02 0.02 0.04 0.00 0.01 0.00 0.00 -0.00 58 1 0.18 0.14 0.08 0.04 0.03 0.01 0.00 0.00 -0.00 59 1 0.27 -0.05 0.01 0.06 -0.01 0.00 0.00 0.00 -0.00 60 6 0.10 -0.02 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 61 1 0.15 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 62 6 0.05 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 63 1 0.08 0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 64 1 0.06 0.02 0.08 0.00 0.02 -0.01 0.00 0.00 0.00 65 6 -0.10 0.04 0.05 -0.01 0.00 0.01 -0.00 -0.00 0.00 66 1 -0.24 0.05 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 67 1 -0.09 0.11 0.18 -0.00 0.02 0.02 -0.00 -0.00 0.00 68 6 -0.03 -0.06 -0.11 -0.01 -0.02 -0.00 0.00 0.00 -0.00 69 1 -0.10 -0.02 -0.15 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 70 1 -0.02 -0.10 -0.16 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 71 6 -0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 72 1 -0.08 0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 73 1 0.23 0.17 0.04 0.03 0.05 -0.01 0.00 0.00 0.00 74 6 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 75 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 76 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 77 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 79 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 81 1 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 82 1 0.04 0.02 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 83 1 -0.02 0.00 0.03 -0.01 -0.00 0.01 0.00 0.00 -0.00 84 1 0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 85 1 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 86 6 -0.00 0.01 0.01 0.06 -0.01 -0.05 0.00 -0.00 -0.00 87 6 0.02 0.01 -0.01 0.05 -0.00 -0.05 -0.01 0.01 -0.00 88 1 0.01 -0.01 -0.02 0.03 0.03 -0.06 -0.16 0.31 -0.09 89 1 0.02 0.02 -0.00 0.08 -0.02 -0.07 0.25 -0.10 -0.19 90 1 0.03 0.02 -0.02 0.04 -0.03 -0.01 -0.11 -0.16 0.27 91 6 -0.01 0.00 0.01 0.07 0.01 -0.05 -0.00 -0.01 -0.01 92 1 -0.02 -0.02 -0.01 0.10 0.04 -0.01 -0.05 -0.27 -0.18 93 1 0.01 0.01 0.01 0.03 -0.02 -0.05 0.27 0.13 -0.02 94 1 -0.03 0.01 0.03 0.12 -0.00 -0.10 -0.23 0.09 0.18 95 6 -0.03 -0.01 0.03 0.13 0.05 -0.10 0.01 -0.00 0.01 96 1 -0.05 -0.01 0.05 0.17 0.02 -0.13 0.12 0.17 -0.27 97 1 -0.02 0.01 0.04 0.18 0.03 -0.13 -0.30 -0.15 0.02 98 1 -0.03 -0.03 0.01 0.11 0.14 -0.09 0.22 -0.02 0.29 99 8 0.01 0.02 -0.00 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 100 6 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 101 1 -0.02 -0.01 0.00 0.02 0.03 -0.01 0.00 0.00 -0.00 102 6 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 103 1 0.02 -0.01 -0.00 -0.02 0.00 0.04 -0.00 0.00 0.00 104 1 0.02 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 105 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 106 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 107 1 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 108 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 109 1 0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 110 1 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 111 1 -0.01 0.00 -0.03 0.01 0.00 0.04 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 243.9427 249.4668 255.7053 Red. masses -- 4.4284 4.1252 1.9673 Frc consts -- 0.1553 0.1513 0.0758 IR Inten -- 8.3750 0.2750 2.1271 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.11 -0.04 -0.07 0.01 -0.01 -0.01 -0.00 2 1 -0.02 0.04 0.22 -0.01 -0.05 0.01 -0.02 -0.02 0.00 3 8 0.26 -0.14 0.09 -0.12 -0.10 0.18 -0.01 -0.01 0.00 4 3 0.09 -0.07 -0.01 -0.05 -0.17 0.13 0.01 -0.02 0.04 5 8 0.05 -0.05 -0.01 0.07 -0.14 0.05 0.02 -0.05 0.03 6 6 0.00 -0.04 0.05 0.01 -0.06 0.02 0.00 -0.02 0.01 7 8 0.01 0.00 -0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 8 8 -0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.00 -0.00 -0.01 9 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 10 1 0.00 0.00 0.02 0.01 0.01 0.04 0.00 -0.00 0.02 11 1 -0.02 -0.00 0.00 -0.03 -0.00 0.01 -0.02 -0.01 0.00 12 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.02 -0.01 -0.01 -0.03 -0.00 -0.03 -0.01 0.00 -0.01 14 1 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 15 6 -0.00 0.02 0.01 -0.00 0.04 0.01 0.00 0.00 -0.00 16 1 0.03 0.03 0.04 0.06 0.06 0.09 0.01 0.00 0.01 17 1 -0.04 0.05 0.01 -0.06 0.12 -0.01 -0.00 0.01 -0.00 18 6 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 19 1 -0.02 0.00 0.01 -0.03 0.02 0.01 -0.00 0.01 0.00 20 1 -0.01 0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 21 6 0.13 -0.01 0.18 -0.05 -0.11 -0.12 -0.00 -0.01 -0.01 22 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 23 6 -0.03 0.02 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 24 1 -0.05 0.02 -0.04 0.01 0.04 0.03 -0.02 -0.00 -0.01 25 1 -0.06 0.04 -0.01 0.01 0.04 -0.01 -0.03 0.00 0.01 26 6 -0.02 0.01 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.00 27 6 -0.02 0.04 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 28 1 -0.02 0.04 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 29 6 -0.03 0.04 0.02 -0.04 0.03 0.03 -0.00 0.00 0.01 30 1 -0.04 0.08 0.04 -0.05 0.07 0.05 0.00 0.00 0.01 31 1 -0.06 0.01 0.04 -0.06 -0.00 0.06 0.00 0.00 0.01 32 6 -0.02 0.05 -0.06 -0.01 0.02 0.00 -0.00 0.00 -0.01 33 1 0.05 0.07 -0.09 0.00 0.02 0.00 0.00 -0.00 -0.01 34 1 -0.07 0.08 -0.11 -0.01 0.03 0.00 -0.01 0.01 -0.01 35 6 -0.01 0.02 -0.01 -0.02 0.02 0.01 -0.00 -0.00 0.00 36 1 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.01 0.01 37 6 0.05 -0.06 0.00 -0.02 0.02 0.02 -0.01 0.00 0.00 38 1 0.08 -0.12 0.12 -0.02 0.03 0.01 -0.01 0.01 0.00 39 1 0.11 -0.14 -0.09 -0.03 0.03 0.02 -0.02 0.00 0.00 40 6 -0.06 0.02 -0.08 -0.01 0.03 0.01 -0.00 0.01 0.00 41 1 -0.08 0.10 -0.13 -0.01 0.02 0.02 0.01 -0.01 0.01 42 1 -0.11 -0.06 -0.11 -0.00 0.03 0.02 0.01 0.02 0.01 43 6 -0.01 0.09 0.05 -0.02 0.01 0.01 -0.01 0.01 0.00 44 1 -0.09 0.15 0.09 -0.01 0.00 0.00 -0.01 0.02 -0.00 45 1 0.09 0.12 0.11 -0.03 0.01 -0.00 -0.00 0.01 0.01 46 6 -0.01 0.02 -0.01 -0.02 0.02 0.01 -0.01 0.01 -0.00 47 1 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 48 6 -0.03 -0.00 -0.05 -0.02 0.02 -0.01 -0.00 0.00 -0.00 49 1 -0.02 0.00 -0.09 -0.03 0.03 -0.01 -0.01 0.01 -0.01 50 1 -0.06 -0.03 -0.05 -0.02 0.03 -0.01 -0.00 0.00 -0.00 51 6 -0.04 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.00 52 1 -0.04 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.00 53 6 -0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 54 6 -0.00 0.03 -0.04 -0.00 0.03 -0.02 -0.00 0.01 -0.01 55 1 -0.02 0.05 -0.07 -0.02 0.05 -0.04 -0.00 0.01 -0.01 56 1 0.03 0.06 -0.03 0.01 0.06 -0.00 0.00 0.02 -0.00 57 6 -0.04 0.00 -0.01 -0.06 -0.00 -0.01 -0.01 -0.00 -0.00 58 1 -0.04 -0.02 -0.01 -0.07 -0.05 -0.02 -0.02 -0.02 -0.01 59 1 -0.05 0.01 -0.00 -0.10 0.02 -0.01 -0.03 0.00 -0.00 60 6 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 61 1 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 62 6 0.03 -0.03 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 63 1 0.11 -0.03 -0.01 0.06 -0.01 0.00 0.02 -0.01 -0.00 64 1 0.02 -0.08 0.08 0.00 -0.05 0.05 0.00 -0.02 0.02 65 6 -0.09 0.03 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 66 1 -0.18 0.04 -0.02 -0.07 0.01 -0.01 -0.03 0.00 -0.00 67 1 -0.09 0.06 0.10 -0.04 0.02 0.03 -0.01 0.01 0.01 68 6 -0.02 0.02 -0.07 -0.01 0.02 -0.03 -0.00 0.01 -0.01 69 1 -0.03 0.08 -0.10 -0.02 0.05 -0.05 -0.01 0.02 -0.02 70 1 -0.00 -0.02 -0.12 -0.00 -0.00 -0.06 -0.00 -0.00 -0.02 71 6 -0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.00 72 1 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 73 1 0.00 -0.17 0.14 -0.02 -0.07 0.01 -0.00 -0.02 0.01 74 6 -0.00 -0.01 -0.02 0.00 -0.02 -0.05 0.00 -0.00 -0.00 75 6 0.00 0.00 0.02 0.02 0.01 0.04 0.00 0.00 0.00 76 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 77 6 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 78 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 79 1 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 80 1 0.02 0.00 -0.01 0.03 0.01 -0.01 0.01 0.01 0.00 81 1 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 0.01 -0.00 82 1 -0.02 -0.06 -0.04 -0.04 -0.11 -0.08 -0.00 -0.01 -0.01 83 1 0.02 0.01 -0.06 0.07 0.02 -0.13 0.01 0.00 -0.01 84 1 0.04 -0.02 0.04 0.09 -0.03 0.07 0.01 -0.00 0.01 85 1 -0.01 0.04 0.04 -0.01 0.07 0.08 0.00 0.01 0.01 86 6 -0.03 -0.00 -0.03 0.05 0.04 -0.01 0.01 0.00 -0.00 87 6 -0.08 -0.01 0.04 0.14 0.05 -0.13 0.02 0.01 -0.02 88 1 -0.01 -0.04 0.13 0.07 -0.00 -0.24 0.01 -0.00 -0.03 89 1 -0.18 -0.01 0.09 0.24 0.08 -0.14 0.03 0.01 -0.02 90 1 -0.11 -0.00 -0.01 0.22 0.09 -0.12 0.02 0.01 -0.02 91 6 0.02 -0.00 -0.05 0.11 0.04 -0.03 0.02 0.01 -0.01 92 1 0.06 0.03 0.02 0.13 -0.07 -0.05 0.02 -0.01 -0.01 93 1 -0.03 -0.02 -0.07 0.22 0.11 -0.06 0.03 0.01 -0.01 94 1 0.09 -0.01 -0.11 0.04 0.10 -0.01 0.01 0.01 -0.01 95 6 -0.03 -0.01 -0.03 0.08 0.05 -0.02 0.01 0.01 -0.01 96 1 -0.00 0.07 -0.13 0.08 -0.01 0.04 0.01 0.00 -0.00 97 1 -0.15 -0.07 -0.03 0.18 0.10 -0.03 0.02 0.01 -0.01 98 1 0.04 -0.02 0.07 0.02 0.09 -0.09 0.00 0.01 -0.01 99 8 -0.02 -0.01 -0.02 0.00 0.00 -0.04 0.06 0.09 0.09 100 6 -0.02 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.02 -0.00 101 1 -0.04 0.00 -0.01 -0.03 0.03 -0.02 -0.01 -0.12 0.05 102 6 -0.01 0.00 0.01 0.06 0.02 0.03 -0.08 -0.03 -0.11 103 1 -0.01 -0.00 0.04 0.09 -0.06 0.13 -0.14 0.16 -0.41 104 1 0.01 0.02 0.01 0.12 0.12 0.04 -0.26 -0.32 -0.14 105 6 -0.02 0.01 0.00 0.01 0.03 0.00 -0.05 -0.07 -0.01 106 1 -0.02 0.02 0.01 0.01 0.10 -0.03 -0.07 -0.25 0.11 107 1 -0.00 0.01 0.01 0.05 0.03 0.07 -0.18 -0.07 -0.17 108 6 -0.01 0.00 0.00 -0.04 -0.03 -0.01 0.12 0.06 0.04 109 1 -0.01 -0.00 0.00 -0.05 -0.12 -0.08 0.17 0.25 0.25 110 1 -0.02 0.01 0.00 -0.14 0.01 0.03 0.40 -0.03 -0.09 111 1 -0.02 -0.01 -0.01 -0.00 0.01 -0.02 -0.05 0.01 -0.08 40 41 42 A A A Frequencies -- 267.4832 274.4557 277.3363 Red. masses -- 3.5568 1.0832 2.1356 Frc consts -- 0.1499 0.0481 0.0968 IR Inten -- 7.8996 0.4339 6.6163 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.00 2 1 0.10 0.13 0.01 0.00 0.00 0.01 0.03 0.04 -0.02 3 8 0.04 -0.09 0.16 0.02 -0.00 0.00 0.01 -0.01 0.01 4 3 -0.10 0.00 0.03 0.02 -0.00 -0.01 0.03 -0.04 -0.04 5 8 -0.03 0.19 -0.17 0.00 -0.00 -0.00 -0.01 0.07 -0.05 6 6 0.01 0.07 -0.04 0.00 -0.00 0.00 0.00 0.03 -0.02 7 8 -0.11 0.01 0.07 0.02 -0.00 -0.01 0.13 -0.01 -0.07 8 8 -0.03 -0.06 -0.04 0.00 0.01 0.00 -0.03 -0.06 -0.03 9 6 0.02 -0.01 -0.06 -0.00 0.00 0.01 -0.02 0.01 0.07 10 1 -0.05 -0.04 -0.23 0.01 0.01 0.04 0.06 0.05 0.25 11 1 0.18 0.01 -0.06 -0.03 -0.00 0.01 -0.19 -0.01 0.07 12 6 0.09 0.03 -0.02 -0.02 -0.01 0.00 -0.12 -0.05 0.03 13 1 0.26 0.11 0.15 -0.05 -0.02 -0.02 -0.34 -0.16 -0.18 14 1 0.18 0.02 -0.23 -0.03 -0.01 0.04 -0.24 -0.05 0.31 15 6 -0.00 0.06 0.05 0.00 -0.01 -0.00 -0.01 0.07 0.06 16 1 0.11 0.10 0.20 -0.01 -0.01 -0.02 0.11 0.11 0.23 17 1 -0.11 0.22 0.01 0.01 -0.02 0.00 -0.13 0.24 0.02 18 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 19 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 20 1 0.05 -0.03 -0.01 -0.01 0.00 0.00 0.05 -0.03 0.01 21 6 -0.04 -0.00 -0.05 -0.00 0.01 0.00 -0.02 0.02 -0.02 22 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 6 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 25 1 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 30 1 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 31 1 0.02 -0.00 -0.02 -0.00 -0.00 0.00 0.02 0.00 -0.01 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 33 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 34 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 35 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 37 6 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.01 -0.03 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 39 1 0.01 -0.03 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.01 40 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 41 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 42 1 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 43 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 44 1 -0.01 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 45 1 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 46 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 48 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 50 1 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 51 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 6 -0.01 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.01 55 1 0.00 -0.06 0.07 -0.00 0.00 -0.00 0.00 -0.03 0.04 56 1 -0.04 -0.08 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 57 6 0.04 0.01 0.01 -0.00 0.00 -0.00 0.02 0.00 0.01 58 1 0.06 0.07 0.03 0.00 0.00 -0.00 0.03 0.04 0.02 59 1 0.10 -0.02 0.00 0.00 -0.00 0.00 0.05 -0.01 0.00 60 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 61 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 62 6 -0.04 0.02 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 63 1 -0.12 0.02 -0.00 -0.01 -0.00 0.00 -0.06 0.01 0.00 64 1 -0.03 0.07 -0.08 -0.00 -0.00 -0.00 -0.01 0.04 -0.04 65 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 66 1 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 67 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.01 -0.02 -0.01 68 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.02 69 1 0.00 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.02 0.02 70 1 -0.00 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.01 0.03 71 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 72 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 73 1 0.01 0.04 -0.01 0.00 -0.01 0.00 0.01 0.04 -0.02 74 6 0.00 -0.03 -0.06 0.00 0.00 0.01 -0.01 -0.03 -0.05 75 6 0.03 0.01 0.03 -0.00 -0.00 -0.00 0.02 0.01 0.05 76 6 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.02 77 6 -0.04 -0.04 0.03 0.01 0.00 -0.01 0.04 0.03 -0.04 78 1 -0.01 -0.00 -0.07 0.00 0.00 0.01 0.01 0.00 0.07 79 1 0.06 -0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.01 80 1 -0.17 0.00 0.07 0.03 -0.00 -0.01 0.20 -0.02 -0.10 81 1 -0.00 -0.19 0.09 -0.00 0.03 -0.01 -0.01 0.23 -0.11 82 1 -0.08 -0.14 -0.11 0.01 0.01 0.01 -0.09 -0.15 -0.11 83 1 0.10 0.03 -0.18 -0.01 -0.00 0.02 0.10 0.03 -0.17 84 1 0.13 -0.04 0.08 -0.01 0.00 -0.01 0.12 -0.04 0.09 85 1 0.00 0.10 0.09 0.00 -0.01 -0.01 -0.01 0.10 0.10 86 6 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 87 6 0.02 0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.00 0.00 88 1 -0.02 0.05 -0.04 -0.19 0.35 -0.05 0.01 -0.03 0.01 89 1 0.08 -0.02 -0.05 0.25 -0.16 -0.20 -0.02 0.00 0.02 90 1 0.01 -0.03 0.05 -0.15 -0.21 0.35 0.01 0.01 -0.01 91 6 -0.00 0.00 0.01 0.04 0.00 -0.02 -0.02 -0.01 0.02 92 1 -0.01 -0.02 -0.01 0.07 -0.03 0.00 -0.03 0.05 0.03 93 1 0.03 0.02 0.02 0.05 0.02 -0.04 -0.07 -0.04 0.03 94 1 -0.03 0.02 0.04 0.04 0.02 -0.04 0.01 -0.03 -0.00 95 6 0.00 -0.00 0.02 -0.02 -0.01 0.01 -0.00 -0.01 0.01 96 1 -0.03 -0.06 0.11 -0.15 -0.21 0.34 0.01 0.03 -0.04 97 1 0.10 0.05 0.02 0.32 0.17 0.02 -0.07 -0.03 0.01 98 1 -0.06 -0.00 -0.07 -0.26 -0.02 -0.31 0.04 -0.02 0.06 99 8 0.02 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 100 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 101 1 -0.01 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 102 6 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 103 1 -0.00 0.02 -0.07 -0.00 0.00 0.00 -0.01 0.01 -0.02 104 1 -0.03 -0.06 -0.02 -0.00 0.00 0.00 -0.02 -0.01 -0.01 105 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 106 1 -0.01 -0.04 0.02 -0.00 0.00 0.00 -0.01 -0.01 0.00 107 1 -0.03 -0.02 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 108 6 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 109 1 0.03 0.03 0.04 -0.00 0.00 0.00 0.00 0.02 0.01 110 1 0.07 -0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 111 1 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 43 44 45 A A A Frequencies -- 278.5860 284.8263 310.1138 Red. masses -- 1.0660 2.7016 3.9183 Frc consts -- 0.0487 0.1291 0.2220 IR Inten -- 0.2283 18.7224 47.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.03 -0.06 2 1 0.00 0.01 0.00 0.07 0.08 0.03 0.03 0.02 -0.06 3 8 0.01 -0.00 0.00 -0.00 -0.07 0.15 0.07 -0.12 -0.05 4 3 0.01 0.00 -0.01 0.01 0.01 -0.01 0.33 -0.24 -0.27 5 8 -0.00 0.01 -0.01 0.01 0.09 -0.10 0.06 0.00 0.04 6 6 0.00 0.00 -0.00 0.01 0.04 -0.02 0.04 0.04 0.00 7 8 0.01 -0.00 -0.01 0.06 -0.01 -0.03 -0.04 0.01 0.03 8 8 0.00 0.01 0.00 0.06 0.11 0.07 0.00 0.04 0.02 9 6 -0.00 0.00 0.01 -0.01 0.00 0.03 0.00 -0.00 -0.02 10 1 0.00 0.00 0.02 0.02 0.02 0.11 -0.02 -0.01 -0.08 11 1 -0.02 -0.00 0.01 -0.09 -0.00 0.03 0.05 0.01 -0.02 12 6 -0.01 -0.00 0.00 -0.06 -0.02 0.02 0.02 0.01 -0.00 13 1 -0.03 -0.01 -0.02 -0.15 -0.08 -0.08 0.08 0.03 0.05 14 1 -0.02 -0.00 0.03 -0.11 -0.02 0.14 0.05 0.01 -0.07 15 6 0.00 -0.00 -0.00 0.01 -0.12 -0.08 -0.01 0.01 -0.00 16 1 -0.01 -0.01 -0.01 -0.18 -0.17 -0.35 -0.01 0.01 -0.02 17 1 0.01 -0.02 0.00 0.19 -0.39 -0.01 -0.01 -0.02 0.02 18 6 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 0.02 19 1 0.00 -0.00 -0.00 0.04 -0.03 -0.02 0.00 0.01 0.02 20 1 -0.00 0.00 -0.00 -0.10 0.05 -0.02 -0.04 0.02 0.03 21 6 0.00 -0.00 0.00 -0.03 -0.03 -0.05 -0.07 0.03 -0.09 22 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.02 23 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.02 0.03 0.01 24 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 -0.00 -0.00 0.01 25 1 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.07 0.10 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 0.05 0.03 28 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.05 0.08 0.04 29 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.04 0.09 30 1 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.11 0.11 31 1 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.03 -0.01 0.14 32 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.05 33 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.06 0.00 -0.10 34 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.06 0.06 -0.08 35 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.03 36 1 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.06 0.04 37 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.05 0.08 0.01 38 1 -0.00 -0.00 0.00 0.01 -0.03 0.03 -0.06 0.15 -0.11 39 1 0.00 -0.00 -0.00 0.01 -0.04 -0.02 -0.13 0.14 0.11 40 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.06 0.00 0.10 41 1 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.08 -0.16 0.23 42 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.18 0.16 0.17 43 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.05 44 1 -0.00 0.01 0.00 -0.02 0.03 0.01 0.11 -0.09 -0.12 45 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.12 -0.08 -0.10 46 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.03 0.00 47 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.03 -0.01 48 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 49 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.02 -0.00 -0.08 50 1 -0.00 -0.00 -0.00 -0.03 -0.03 -0.01 -0.04 -0.06 -0.01 51 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 52 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.01 53 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 54 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.02 55 1 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.02 -0.05 0.09 56 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.05 -0.08 -0.02 57 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.00 58 1 0.00 0.00 0.00 0.02 0.04 0.02 0.06 0.10 0.02 59 1 0.01 -0.00 0.00 0.05 -0.01 0.01 0.12 -0.03 -0.00 60 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 61 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 62 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.05 0.01 -0.03 63 1 -0.01 -0.00 -0.00 -0.08 0.01 -0.01 -0.13 0.02 0.00 64 1 -0.00 0.00 -0.00 -0.02 0.04 -0.05 -0.04 0.05 -0.10 65 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.02 66 1 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.09 0.01 -0.00 67 1 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.05 -0.01 0.07 68 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.01 0.00 69 1 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 0.02 0.00 70 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.02 0.01 0.00 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 72 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.03 0.00 73 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.08 -0.03 74 6 -0.00 0.00 0.00 0.00 0.04 0.08 -0.01 0.01 0.01 75 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.06 -0.02 -0.00 0.01 76 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 77 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.00 0.01 78 1 0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.01 79 1 -0.01 -0.00 -0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 80 1 0.02 -0.00 -0.01 0.08 -0.01 -0.04 -0.04 0.00 0.02 81 1 -0.00 0.02 -0.01 -0.00 0.10 -0.04 0.00 -0.04 0.02 82 1 0.00 0.01 0.01 0.12 0.21 0.16 0.00 0.01 0.02 83 1 -0.01 -0.00 0.01 -0.15 -0.04 0.26 -0.02 0.00 0.02 84 1 -0.01 0.00 -0.01 -0.18 0.05 -0.13 -0.05 -0.00 0.01 85 1 -0.00 -0.01 -0.01 0.00 -0.15 -0.14 -0.02 -0.01 -0.00 86 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.01 87 6 -0.03 -0.01 0.03 0.04 0.01 -0.04 0.02 -0.02 0.00 88 1 0.10 -0.19 0.13 0.03 -0.03 -0.07 0.02 -0.03 -0.01 89 1 -0.22 0.06 0.17 0.05 0.03 -0.03 0.02 -0.02 -0.00 90 1 0.02 0.10 -0.15 0.07 0.04 -0.06 0.04 -0.01 0.01 91 6 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.04 -0.00 0.03 92 1 -0.08 -0.40 -0.27 0.01 0.06 0.04 -0.08 0.03 -0.00 93 1 0.42 0.21 -0.01 -0.05 -0.02 0.02 -0.05 -0.02 0.07 94 1 -0.36 0.16 0.28 0.05 -0.01 -0.02 -0.06 -0.01 0.06 95 6 0.03 0.02 -0.02 0.02 0.01 0.01 0.01 -0.01 0.03 96 1 -0.01 -0.09 0.12 0.05 0.04 -0.05 0.02 -0.03 0.03 97 1 0.22 0.10 -0.04 -0.05 -0.02 0.02 0.00 0.01 0.05 98 1 -0.10 0.07 -0.18 0.07 0.01 0.08 0.02 -0.02 0.04 99 8 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.01 -0.00 -0.00 100 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 101 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.00 102 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 103 1 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.01 0.01 104 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 105 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 106 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.02 -0.00 107 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 108 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 109 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 -0.00 110 1 0.00 0.00 -0.00 0.03 -0.00 -0.01 -0.02 0.01 0.00 111 1 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 46 47 48 A A A Frequencies -- 313.7276 317.8304 320.5661 Red. masses -- 2.0614 2.2921 3.1594 Frc consts -- 0.1195 0.1364 0.1913 IR Inten -- 4.6801 18.9506 40.8268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.03 -0.01 2 1 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 0.02 -0.04 3 8 0.01 -0.02 -0.00 0.02 -0.01 -0.02 0.03 0.01 -0.03 4 3 0.08 -0.05 -0.05 -0.06 0.06 0.15 -0.05 0.13 0.27 5 8 0.02 -0.00 0.01 0.06 -0.03 0.01 0.17 -0.06 0.02 6 6 0.01 0.01 0.00 0.03 0.01 0.00 0.07 0.04 0.00 7 8 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 8 8 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 9 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 10 1 -0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.02 0.02 11 1 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 13 1 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 17 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.02 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 19 1 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 20 1 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.00 21 6 -0.02 0.01 -0.02 -0.02 0.05 -0.02 -0.02 0.07 -0.02 22 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.02 -0.01 23 6 0.10 0.08 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 24 1 0.19 0.23 0.19 0.00 -0.00 0.00 -0.01 -0.01 -0.01 25 1 0.26 0.10 -0.20 -0.01 0.02 -0.00 -0.01 -0.00 0.01 26 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.06 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 28 1 -0.12 -0.07 0.01 0.01 0.01 0.01 0.00 0.00 0.00 29 6 -0.05 0.01 -0.06 0.01 0.01 0.01 0.01 -0.00 -0.01 30 1 -0.10 0.02 -0.11 0.00 0.01 0.01 0.02 -0.02 -0.01 31 1 -0.03 0.01 -0.03 0.00 -0.00 0.02 0.02 0.01 -0.02 32 6 -0.03 -0.08 0.10 -0.00 -0.00 -0.01 0.00 0.00 0.00 33 1 -0.26 -0.09 0.23 0.01 -0.00 -0.02 0.00 -0.00 -0.00 34 1 0.14 -0.25 0.21 -0.01 0.00 -0.02 0.00 0.00 0.00 35 6 0.01 0.04 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.03 0.08 -0.11 0.01 -0.01 0.00 -0.00 -0.00 0.00 37 6 0.06 0.06 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 38 1 0.03 0.06 -0.02 -0.00 0.02 -0.02 -0.01 -0.00 -0.01 39 1 0.11 0.12 0.02 -0.01 0.02 0.01 -0.00 0.00 -0.00 40 6 -0.08 0.01 -0.09 0.01 -0.00 0.01 0.01 -0.01 -0.00 41 1 -0.17 0.22 -0.19 0.01 -0.03 0.03 0.01 -0.01 0.00 42 1 -0.17 -0.19 -0.22 0.03 0.02 0.02 0.01 -0.00 0.00 43 6 -0.02 -0.06 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.00 44 1 -0.01 -0.11 0.11 0.03 -0.03 -0.03 0.01 -0.00 -0.01 45 1 -0.03 -0.05 0.03 -0.02 -0.02 -0.02 0.00 -0.01 0.00 46 6 0.05 -0.00 0.06 0.00 -0.00 -0.00 0.00 -0.01 -0.01 47 1 0.10 -0.01 0.11 0.00 0.00 -0.00 0.00 -0.01 -0.01 48 6 -0.01 -0.01 -0.01 -0.03 -0.10 -0.10 -0.03 0.03 0.01 49 1 0.00 -0.01 -0.05 0.11 -0.14 -0.33 -0.12 0.09 -0.00 50 1 -0.02 -0.04 -0.01 -0.23 -0.30 -0.09 0.05 0.04 0.03 51 6 -0.01 -0.00 0.00 -0.01 0.04 0.04 -0.05 -0.05 -0.03 52 1 -0.01 -0.00 0.00 -0.00 0.09 0.09 -0.07 -0.09 -0.07 53 6 0.00 0.01 0.00 0.01 0.02 0.01 0.03 0.05 0.01 54 6 -0.01 -0.00 0.01 0.01 0.10 -0.03 -0.06 -0.11 0.06 55 1 -0.01 -0.00 0.02 -0.12 0.22 -0.15 -0.01 -0.21 0.29 56 1 -0.01 -0.01 -0.00 0.17 0.22 0.03 -0.22 -0.28 -0.05 57 6 0.02 0.00 0.00 0.02 -0.01 0.08 0.06 0.03 -0.04 58 1 0.02 0.04 0.01 0.03 0.06 0.06 0.10 0.20 0.01 59 1 0.05 -0.02 0.01 0.07 -0.05 0.14 0.22 -0.05 -0.09 60 6 -0.01 -0.01 -0.00 -0.03 -0.07 0.02 -0.04 0.02 -0.02 61 1 -0.01 -0.01 -0.00 -0.05 -0.14 0.04 -0.05 0.05 -0.04 62 6 -0.01 -0.00 -0.01 -0.05 -0.05 -0.07 -0.08 0.04 -0.02 63 1 -0.03 -0.00 -0.01 -0.11 -0.10 -0.10 -0.20 0.09 0.05 64 1 -0.01 0.01 -0.03 -0.04 -0.01 -0.10 -0.07 0.09 -0.16 65 6 -0.02 0.00 0.01 -0.02 0.07 -0.01 -0.11 -0.05 0.06 66 1 -0.04 0.01 -0.01 -0.05 0.14 -0.05 -0.24 -0.06 0.02 67 1 -0.02 0.00 0.03 -0.03 0.05 0.05 -0.11 -0.03 0.19 68 6 0.01 0.01 0.01 0.00 -0.00 0.12 0.04 0.05 -0.07 69 1 0.01 -0.00 0.01 0.11 -0.18 0.24 -0.02 0.18 -0.15 70 1 0.00 0.01 0.01 -0.12 0.12 0.28 0.13 -0.03 -0.17 71 6 0.00 -0.00 -0.00 0.01 0.01 -0.07 0.01 -0.03 0.04 72 1 0.01 -0.01 -0.01 0.03 0.00 -0.14 0.06 -0.07 0.08 73 1 0.00 0.02 -0.01 0.00 0.02 -0.01 0.01 0.06 -0.03 74 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 75 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 76 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 80 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 81 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 83 1 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 84 1 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 85 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 86 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 87 6 0.01 -0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.02 0.03 88 1 0.00 -0.01 -0.00 0.01 -0.01 0.03 0.01 -0.02 0.05 89 1 0.01 -0.01 -0.00 -0.01 -0.04 0.01 -0.03 -0.04 0.02 90 1 0.01 -0.00 0.00 0.01 -0.02 0.03 -0.01 -0.03 0.03 91 6 -0.01 0.00 0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.01 92 1 -0.02 0.01 -0.00 -0.05 -0.00 -0.02 -0.06 0.01 -0.02 93 1 -0.01 -0.00 0.01 -0.05 -0.03 0.00 -0.04 -0.02 0.03 94 1 -0.01 -0.00 0.01 -0.02 -0.05 0.02 -0.04 -0.03 0.04 95 6 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 96 1 0.01 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 97 1 0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.01 98 1 0.01 -0.00 0.01 0.01 0.01 0.01 0.00 -0.01 0.00 99 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 100 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 101 1 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 102 6 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 103 1 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.03 104 1 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 105 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 107 1 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 108 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 109 1 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 110 1 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 111 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 322.5061 333.4155 343.7164 Red. masses -- 3.7056 2.5234 2.5876 Frc consts -- 0.2271 0.1653 0.1801 IR Inten -- 68.4873 2.9703 5.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.05 -0.01 0.06 -0.01 -0.01 0.02 0.03 2 1 -0.02 -0.00 0.03 0.05 0.01 0.04 0.05 -0.03 -0.04 3 8 -0.15 0.16 0.08 0.01 0.02 0.05 0.01 0.01 0.03 4 3 0.27 -0.04 -0.21 0.03 0.02 -0.03 0.06 -0.03 0.00 5 8 0.06 -0.02 0.04 -0.00 0.00 -0.03 -0.00 -0.03 0.05 6 6 0.03 0.03 0.03 -0.02 -0.02 0.05 0.02 -0.01 -0.03 7 8 -0.03 0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 8 8 -0.02 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.01 -0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.01 11 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.04 0.01 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 14 1 0.03 0.01 -0.04 -0.00 -0.00 0.00 0.01 0.00 -0.01 15 6 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.01 0.02 0.05 0.00 0.00 0.01 -0.00 0.00 -0.00 17 1 -0.04 0.06 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.02 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.00 0.01 21 6 0.03 -0.04 0.04 -0.07 0.11 -0.06 -0.07 0.14 -0.02 22 6 0.00 -0.01 0.02 -0.03 0.05 -0.04 -0.05 0.08 -0.01 23 6 -0.04 -0.08 -0.00 -0.01 0.00 -0.01 0.05 -0.05 0.02 24 1 -0.11 -0.11 -0.11 -0.02 -0.01 -0.02 0.09 -0.08 0.05 25 1 -0.06 -0.17 0.12 -0.02 -0.01 0.01 0.08 -0.06 -0.00 26 6 0.05 0.03 0.04 0.00 0.02 0.00 -0.01 -0.03 0.07 27 6 -0.00 -0.05 -0.04 0.00 -0.00 -0.00 0.03 -0.03 -0.05 28 1 0.01 -0.05 -0.05 -0.01 0.01 0.01 0.05 -0.06 -0.09 29 6 0.03 -0.06 -0.08 0.03 -0.02 -0.03 -0.05 0.01 0.00 30 1 0.09 -0.17 -0.09 0.05 -0.07 -0.05 -0.07 0.12 0.06 31 1 0.08 0.03 -0.17 0.07 0.02 -0.05 -0.15 -0.06 0.02 32 6 0.04 0.04 0.02 0.01 -0.00 0.01 0.01 0.03 -0.01 33 1 0.07 0.05 0.01 -0.01 -0.02 0.00 0.10 0.09 -0.01 34 1 0.02 0.08 0.01 0.02 -0.01 0.02 -0.05 0.04 -0.09 35 6 -0.02 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.02 -0.02 36 1 -0.08 0.04 0.03 -0.01 -0.00 0.01 -0.01 0.04 -0.03 37 6 0.01 -0.11 -0.01 0.00 -0.02 -0.02 0.07 -0.08 0.00 38 1 0.03 -0.19 0.12 -0.01 -0.03 -0.02 0.13 -0.15 0.18 39 1 0.07 -0.19 -0.11 0.01 -0.01 -0.01 0.14 -0.20 -0.14 40 6 -0.01 -0.01 -0.06 0.02 -0.01 -0.01 -0.06 -0.01 0.01 41 1 0.04 0.05 -0.15 0.03 -0.02 -0.02 -0.06 0.05 -0.04 42 1 -0.08 -0.07 -0.07 0.03 -0.01 -0.02 -0.13 -0.05 0.02 43 6 0.01 0.05 0.03 0.01 -0.02 -0.01 0.02 0.03 -0.04 44 1 -0.12 0.16 0.08 0.01 -0.01 -0.02 -0.01 0.03 0.00 45 1 0.15 0.11 0.10 -0.00 -0.03 0.01 0.06 0.07 -0.07 46 6 -0.02 -0.04 -0.04 0.01 -0.03 -0.01 -0.01 0.03 -0.00 47 1 -0.03 -0.05 -0.06 0.01 -0.03 -0.01 -0.04 0.08 -0.00 48 6 -0.02 -0.04 -0.05 0.06 -0.07 0.05 -0.02 0.04 0.00 49 1 0.01 -0.03 -0.18 0.09 -0.09 0.03 -0.04 0.04 0.08 50 1 -0.09 -0.14 -0.03 0.08 -0.13 0.08 -0.00 0.13 -0.03 51 6 -0.02 -0.00 0.00 0.08 -0.01 -0.02 -0.03 0.00 0.01 52 1 -0.03 -0.00 0.01 0.16 -0.01 -0.05 -0.05 0.01 0.03 53 6 0.02 0.04 0.01 -0.01 -0.04 0.08 0.01 -0.02 -0.05 54 6 -0.03 0.00 0.02 -0.05 0.06 0.04 0.04 -0.03 -0.04 55 1 -0.06 0.01 0.07 -0.06 0.08 -0.04 0.06 -0.05 -0.05 56 1 -0.02 -0.02 -0.01 -0.06 0.14 0.12 0.05 -0.04 -0.06 57 6 0.05 0.02 0.02 -0.01 0.00 -0.07 -0.04 -0.02 0.02 58 1 0.08 0.15 0.03 -0.02 -0.03 -0.16 -0.07 -0.11 0.06 59 1 0.16 -0.05 0.03 -0.06 0.02 -0.01 -0.11 0.03 -0.01 60 6 -0.03 -0.02 -0.00 -0.05 0.02 -0.03 0.04 -0.00 0.01 61 1 -0.06 -0.04 -0.00 -0.11 0.05 -0.06 0.10 -0.00 0.03 62 6 -0.04 -0.02 -0.04 0.08 -0.08 0.05 -0.04 0.06 0.00 63 1 -0.10 -0.01 -0.02 0.34 -0.07 0.01 -0.15 0.03 0.01 64 1 -0.03 0.00 -0.11 0.04 -0.27 0.23 -0.02 0.16 -0.05 65 6 -0.05 0.01 0.03 -0.06 0.07 0.04 0.04 -0.03 -0.04 66 1 -0.14 0.05 -0.02 -0.25 0.05 -0.01 0.19 -0.05 0.01 67 1 -0.06 0.01 0.13 -0.04 0.19 0.20 0.04 -0.08 -0.18 68 6 0.04 0.03 0.02 -0.02 -0.01 -0.06 -0.03 -0.02 0.01 69 1 0.07 0.00 0.05 -0.00 0.14 -0.13 -0.07 -0.09 0.03 70 1 0.02 0.05 0.05 -0.04 -0.13 -0.18 -0.03 0.02 0.05 71 6 0.02 -0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.01 0.02 72 1 0.06 -0.04 -0.03 -0.03 0.03 -0.05 -0.05 0.02 0.04 73 1 0.01 0.02 0.03 -0.06 -0.06 0.06 0.06 0.03 -0.05 74 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 75 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 79 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 80 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 81 1 0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 82 1 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 83 1 0.01 0.00 -0.03 0.00 0.00 -0.01 -0.00 0.00 -0.01 84 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 85 1 -0.01 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 86 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 87 6 -0.00 0.02 -0.02 0.04 -0.07 0.01 0.05 -0.10 0.02 88 1 -0.02 0.02 -0.04 0.05 -0.10 0.01 0.07 -0.14 0.03 89 1 0.02 0.05 -0.01 0.01 -0.16 -0.04 0.02 -0.23 -0.05 90 1 -0.01 0.03 -0.04 0.12 -0.07 0.08 0.17 -0.10 0.13 91 6 0.04 0.01 -0.01 -0.08 -0.01 0.00 -0.06 -0.04 -0.03 92 1 0.08 -0.02 0.02 -0.13 0.03 -0.05 -0.10 -0.02 -0.08 93 1 0.06 0.02 -0.03 -0.11 -0.04 0.03 -0.12 -0.05 -0.08 94 1 0.05 0.03 -0.04 -0.09 -0.05 0.06 -0.05 -0.13 0.02 95 6 -0.01 0.01 -0.02 0.06 0.02 0.04 0.07 0.06 0.02 96 1 -0.02 0.02 -0.02 0.12 -0.05 0.03 0.16 -0.01 -0.02 97 1 -0.00 -0.01 -0.04 0.08 0.08 0.08 0.11 0.10 0.03 98 1 -0.02 0.01 -0.03 0.07 0.06 0.07 0.07 0.15 0.06 99 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 100 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 101 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 102 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 103 1 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 104 1 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 105 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 106 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 107 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 108 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 109 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 110 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 111 1 0.00 0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 348.3939 357.7086 373.2926 Red. masses -- 2.4288 2.4345 3.0877 Frc consts -- 0.1737 0.1835 0.2535 IR Inten -- 1.7830 12.0868 26.9438 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 0.02 -0.02 -0.01 -0.02 0.07 0.02 2 1 0.05 0.00 -0.02 0.03 -0.04 -0.03 0.07 0.03 0.02 3 8 0.04 -0.01 0.03 0.03 -0.00 -0.06 0.01 0.02 0.08 4 3 0.05 -0.01 0.04 -0.01 0.07 -0.01 0.15 0.17 0.01 5 8 0.02 -0.03 0.04 -0.00 -0.00 -0.00 0.05 -0.00 0.03 6 6 0.03 -0.02 -0.01 -0.01 0.01 -0.01 0.06 -0.00 0.01 7 8 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 13 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 14 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 15 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 16 1 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.01 0.01 0.02 17 1 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.01 0.03 -0.01 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.01 21 6 -0.00 -0.01 -0.08 0.00 -0.03 -0.03 -0.08 0.14 -0.03 22 6 0.00 0.00 -0.06 -0.03 -0.08 -0.09 0.03 -0.06 0.02 23 6 -0.05 0.02 -0.01 0.04 -0.05 0.03 -0.01 0.02 -0.00 24 1 -0.14 0.04 -0.10 0.06 -0.07 0.04 0.02 0.01 0.02 25 1 -0.09 -0.03 0.08 0.05 -0.06 0.02 -0.01 0.04 -0.03 26 6 0.06 0.05 -0.04 0.01 -0.04 0.04 -0.05 0.01 0.01 27 6 -0.03 0.02 0.03 0.02 -0.03 -0.03 -0.00 0.01 0.00 28 1 -0.06 0.02 0.06 0.05 -0.06 -0.08 0.01 0.03 0.01 29 6 0.07 -0.00 -0.07 -0.07 0.02 0.02 0.02 -0.02 0.01 30 1 0.14 -0.22 -0.13 -0.08 0.12 0.07 -0.00 0.00 -0.01 31 1 0.21 0.15 -0.18 -0.17 -0.05 0.04 0.03 -0.03 0.05 32 6 0.01 0.03 0.06 0.00 0.03 0.01 -0.00 -0.04 -0.03 33 1 -0.08 -0.00 0.08 0.06 0.08 0.02 -0.00 -0.05 -0.04 34 1 0.08 0.04 0.16 -0.04 0.04 -0.04 -0.01 -0.07 -0.06 35 6 -0.04 0.03 0.03 -0.02 0.03 0.00 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0.01 -0.00 -0.02 -0.09 0.05 0.01 73 1 0.07 0.00 -0.02 -0.02 0.03 -0.03 0.09 -0.01 0.02 74 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 77 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 78 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 79 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 80 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 82 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 83 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 84 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 85 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 86 6 0.00 0.00 -0.02 -0.02 -0.05 -0.06 0.04 -0.08 0.02 87 6 -0.01 -0.02 0.01 -0.03 0.01 -0.11 -0.06 0.12 -0.04 88 1 0.01 -0.01 0.03 -0.07 -0.01 -0.16 -0.09 0.18 -0.06 89 1 -0.03 -0.05 -0.00 0.02 0.08 -0.08 0.02 0.32 0.07 90 1 -0.01 -0.03 0.03 -0.04 0.03 -0.16 -0.23 0.11 -0.20 91 6 -0.07 0.04 0.03 -0.01 0.15 0.08 0.07 0.01 0.09 92 1 -0.13 0.10 -0.02 -0.03 0.22 0.10 0.09 0.02 0.13 93 1 -0.06 0.00 0.13 0.11 0.11 0.32 0.13 -0.00 0.18 94 1 -0.11 0.06 0.07 -0.11 0.36 0.02 0.04 0.12 0.03 95 6 0.00 -0.04 0.07 0.05 -0.09 0.12 -0.02 -0.08 -0.07 96 1 0.01 -0.10 0.11 0.12 -0.24 0.17 -0.10 0.02 -0.07 97 1 -0.03 0.03 0.15 0.02 0.07 0.26 -0.03 -0.18 -0.15 98 1 0.03 -0.12 0.07 0.09 -0.17 0.14 -0.05 -0.10 -0.11 99 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 100 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 101 1 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 102 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 103 1 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 104 1 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 106 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 107 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 108 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 109 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 110 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 111 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 55 56 57 A A A Frequencies -- 373.9550 389.7185 403.3515 Red. masses -- 2.7908 5.2343 4.3421 Frc consts -- 0.2299 0.4684 0.4162 IR Inten -- 20.5338 244.6019 41.8664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.06 0.02 -0.06 -0.06 -0.02 0.02 0.01 2 1 -0.09 0.03 0.14 0.07 -0.10 0.02 0.01 -0.06 0.05 3 8 -0.01 0.04 0.07 0.01 -0.09 0.03 0.05 -0.06 0.06 4 3 0.02 0.16 -0.07 0.11 0.61 -0.23 -0.13 0.12 -0.19 5 8 -0.01 -0.02 0.01 0.02 -0.04 0.03 -0.08 -0.12 0.04 6 6 -0.02 -0.02 0.03 0.02 0.02 -0.02 -0.08 -0.07 0.01 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 8 8 -0.00 -0.01 -0.00 -0.01 -0.04 -0.00 0.01 -0.00 0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 10 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 13 1 -0.00 -0.00 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-0.10 0.01 0.07 50 1 -0.03 0.04 -0.04 0.01 -0.02 0.01 -0.12 0.06 0.02 51 6 -0.03 0.00 0.01 0.00 -0.00 -0.01 -0.10 0.03 0.06 52 1 -0.06 0.00 0.01 0.02 0.00 -0.01 -0.11 -0.02 0.01 53 6 -0.00 0.02 -0.03 0.01 -0.01 0.01 -0.04 -0.03 0.02 54 6 0.01 -0.01 -0.02 0.01 -0.00 0.01 -0.01 0.04 0.00 55 1 0.01 -0.02 0.01 0.00 0.00 0.01 0.04 0.03 -0.07 56 1 0.02 -0.04 -0.05 0.00 0.00 0.01 -0.04 0.09 0.04 57 6 0.02 0.01 0.02 -0.02 -0.02 -0.01 0.04 0.15 0.05 58 1 0.02 0.04 0.06 -0.03 -0.06 -0.02 0.08 0.34 0.15 59 1 0.05 -0.01 0.01 -0.06 0.01 -0.01 0.23 0.05 -0.02 60 6 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.08 -0.03 61 1 0.03 -0.02 0.02 0.00 0.01 -0.01 -0.04 -0.02 0.00 62 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.08 0.03 -0.10 63 1 -0.09 0.02 0.00 0.01 -0.01 -0.01 0.03 0.10 -0.03 64 1 -0.00 0.07 -0.07 -0.00 0.01 0.02 0.08 -0.00 -0.21 65 6 0.02 -0.03 -0.01 -0.02 0.01 -0.01 0.02 -0.06 0.02 66 1 0.08 -0.02 0.01 -0.05 0.01 -0.01 0.09 0.07 -0.02 67 1 0.01 -0.07 -0.06 -0.02 0.04 0.01 -0.01 -0.21 0.03 68 6 0.01 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0.07 0.03 0.02 -0.04 0.03 87 6 0.01 -0.09 -0.07 0.06 -0.01 0.06 -0.01 0.04 -0.01 88 1 -0.01 -0.16 -0.13 0.08 -0.03 0.08 -0.04 0.06 -0.05 89 1 0.02 -0.16 -0.13 0.03 -0.10 0.02 0.05 0.12 0.02 90 1 0.14 -0.06 -0.01 0.14 -0.01 0.14 -0.06 0.04 -0.07 91 6 -0.01 0.08 -0.03 -0.03 -0.06 -0.05 0.02 -0.02 0.05 92 1 0.03 0.07 0.02 -0.05 -0.10 -0.10 0.03 -0.02 0.06 93 1 0.04 0.08 0.02 -0.10 -0.04 -0.20 0.04 -0.03 0.07 94 1 -0.02 0.17 -0.08 0.02 -0.21 0.02 0.02 0.00 0.04 95 6 0.09 0.03 0.08 -0.05 0.06 0.00 0.01 -0.02 -0.04 96 1 0.23 -0.15 0.07 -0.10 0.12 0.01 -0.01 0.02 -0.06 97 1 0.11 0.17 0.18 -0.07 0.02 -0.03 0.04 -0.08 -0.10 98 1 0.11 0.09 0.15 -0.06 0.03 -0.02 -0.01 0.02 -0.06 99 8 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 100 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 101 1 0.01 -0.00 0.00 0.04 0.01 0.00 0.01 -0.01 0.01 102 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 103 1 -0.01 0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.01 104 1 -0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 105 6 0.01 0.00 0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.00 106 1 0.01 0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.00 107 1 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.00 108 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 110 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 111 1 0.00 -0.00 0.01 0.01 0.00 0.03 0.01 -0.00 0.00 58 59 60 A A A Frequencies -- 410.7301 412.9030 413.4898 Red. masses -- 4.4562 4.6135 4.6924 Frc consts -- 0.4429 0.4634 0.4727 IR Inten -- 8.3438 0.3361 1.5335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.02 0.03 -0.01 0.00 0.02 -0.01 2 1 -0.06 0.01 0.04 -0.03 0.03 0.04 -0.00 0.00 0.02 3 8 -0.01 -0.03 -0.02 0.01 0.00 0.01 0.02 -0.00 0.02 4 3 -0.03 0.09 -0.06 0.00 -0.01 0.01 -0.00 0.01 -0.01 5 8 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.03 0.01 6 6 -0.01 0.02 -0.00 -0.03 -0.01 0.03 0.02 -0.03 -0.02 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 21 6 -0.04 -0.01 0.05 -0.01 0.04 -0.01 -0.01 0.04 -0.02 22 6 -0.04 -0.02 0.04 -0.00 0.01 -0.01 0.01 0.01 -0.01 23 6 0.01 0.00 -0.03 0.01 -0.03 -0.22 0.01 -0.01 -0.11 24 1 0.09 -0.11 -0.01 0.01 -0.03 -0.22 -0.00 0.01 -0.11 25 1 -0.05 0.11 -0.06 0.00 -0.03 -0.21 0.02 -0.04 -0.11 26 6 -0.10 -0.04 -0.01 -0.05 0.07 -0.12 -0.01 0.04 -0.06 27 6 0.11 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0.16 64 1 -0.08 -0.04 0.12 0.08 0.08 -0.01 -0.11 -0.14 -0.10 65 6 0.02 0.00 0.02 -0.05 -0.03 -0.10 0.12 0.03 0.20 66 1 -0.01 -0.10 0.06 0.01 -0.00 -0.10 0.08 0.05 0.18 67 1 0.04 0.11 -0.02 -0.06 -0.08 -0.14 0.12 0.03 0.23 68 6 -0.05 0.10 0.01 -0.01 0.02 -0.01 0.06 -0.10 -0.01 69 1 -0.11 0.07 0.00 0.07 0.06 -0.00 -0.07 -0.15 -0.04 70 1 0.02 0.12 0.02 -0.08 -0.02 -0.03 0.19 -0.05 0.01 71 6 -0.07 0.03 0.06 -0.01 0.02 -0.08 0.07 -0.07 0.12 72 1 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.03 -0.03 0.02 73 1 0.01 -0.01 0.02 -0.05 -0.04 0.05 0.08 -0.07 0.02 74 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 79 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 80 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 83 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 84 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 85 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 86 6 -0.04 -0.02 0.02 0.01 -0.01 -0.00 0.02 -0.01 -0.00 87 6 -0.00 -0.00 -0.04 -0.01 0.00 -0.00 -0.01 0.01 0.01 88 1 -0.04 -0.05 -0.11 -0.01 0.02 0.00 0.00 0.03 0.03 89 1 0.05 0.02 -0.04 -0.00 0.01 0.00 -0.01 0.02 0.02 90 1 0.04 0.02 -0.06 -0.02 -0.00 -0.01 -0.04 0.00 -0.00 91 6 0.04 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 92 1 0.10 -0.05 0.06 -0.01 0.01 0.01 -0.02 0.01 -0.01 93 1 0.07 0.03 -0.03 0.00 -0.01 0.03 -0.01 -0.01 0.03 94 1 0.06 0.03 -0.05 -0.01 0.01 0.01 -0.01 -0.01 0.02 95 6 0.02 0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 96 1 0.06 0.02 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.01 97 1 0.06 0.02 -0.04 0.01 -0.01 -0.00 -0.01 -0.03 -0.02 98 1 0.01 0.12 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 99 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 100 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 101 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 102 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 103 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 104 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 105 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 106 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 107 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 109 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 110 1 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 111 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 419.8266 441.7720 444.5953 Red. masses -- 4.1177 1.8641 1.7442 Frc consts -- 0.4276 0.2143 0.2031 IR Inten -- 31.7334 1.6281 1.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 2 1 -0.01 -0.03 0.03 -0.02 0.01 0.01 0.02 -0.03 -0.03 3 8 0.06 -0.03 0.06 0.01 -0.03 -0.03 0.00 -0.01 -0.01 4 3 -0.18 -0.01 -0.15 0.01 0.02 0.00 0.01 0.01 0.00 5 8 -0.05 -0.09 0.04 0.01 0.02 -0.01 -0.00 -0.01 0.00 6 6 -0.09 -0.02 0.00 0.01 0.01 0.00 -0.00 0.01 -0.03 7 8 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.04 0.10 -0.07 -0.03 0.01 0.04 -0.02 0.02 -0.00 22 6 0.02 0.02 -0.02 -0.03 -0.01 0.03 -0.01 0.00 0.00 23 6 0.01 0.01 0.00 0.11 0.09 -0.01 0.05 -0.02 0.03 24 1 -0.03 0.08 0.01 0.25 0.25 0.25 0.08 0.02 0.09 25 1 0.07 -0.06 -0.00 0.31 0.13 -0.28 0.09 -0.01 -0.03 26 6 0.06 0.04 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.03 27 6 -0.06 -0.04 -0.00 -0.05 -0.01 -0.01 0.02 -0.06 0.05 28 1 -0.01 -0.01 -0.01 -0.06 -0.02 -0.01 0.02 -0.06 0.05 29 6 -0.01 -0.09 -0.00 0.01 -0.05 -0.07 0.06 -0.03 0.01 30 1 -0.03 -0.12 -0.04 0.06 -0.21 -0.12 0.07 -0.14 -0.04 31 1 0.04 -0.07 0.01 0.14 0.06 -0.14 0.11 0.04 -0.06 32 6 0.10 -0.01 0.02 0.02 0.00 -0.04 0.05 0.08 -0.09 33 1 0.08 -0.04 -0.00 0.09 0.02 -0.07 0.36 0.15 -0.23 34 1 0.10 0.02 0.04 -0.04 0.07 -0.07 -0.18 0.26 -0.27 35 6 0.03 -0.05 0.01 -0.05 -0.05 -0.03 0.01 -0.01 0.03 36 1 -0.01 0.00 0.01 -0.07 -0.03 -0.02 0.00 -0.02 0.05 37 6 0.01 -0.02 -0.00 -0.04 -0.06 0.00 -0.06 0.07 0.00 38 1 0.08 0.01 0.03 0.02 -0.06 0.06 -0.10 0.15 -0.18 39 1 -0.05 -0.08 -0.03 -0.00 -0.09 -0.05 -0.14 0.19 0.16 40 6 0.03 0.09 -0.00 0.05 0.02 0.08 -0.08 0.00 -0.06 41 1 0.08 0.05 -0.02 0.13 -0.19 0.19 -0.13 0.22 -0.21 42 1 0.02 0.12 0.03 0.19 0.21 0.17 -0.24 -0.21 -0.16 43 6 -0.09 0.02 -0.01 -0.03 0.05 0.06 -0.02 -0.04 0.03 44 1 -0.10 0.00 0.02 -0.17 0.17 0.12 0.01 -0.05 0.01 45 1 -0.07 0.05 -0.03 0.13 0.12 0.13 -0.03 -0.03 -0.01 46 6 -0.04 0.05 -0.01 -0.06 -0.01 0.01 -0.03 -0.02 0.04 47 1 -0.01 0.00 -0.01 -0.06 -0.04 -0.00 -0.01 -0.03 0.06 48 6 0.06 0.10 -0.07 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 49 1 -0.03 0.15 -0.05 0.01 -0.02 -0.02 -0.02 0.02 0.03 50 1 0.16 0.10 -0.04 -0.02 -0.03 0.00 0.02 0.04 -0.00 51 6 0.04 -0.06 -0.05 0.00 0.00 -0.00 -0.00 0.01 -0.02 52 1 -0.07 -0.03 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.02 53 6 -0.02 0.12 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 54 6 0.01 0.06 0.02 0.00 -0.02 0.01 -0.01 -0.03 0.00 55 1 -0.12 0.15 -0.01 0.02 -0.03 0.03 0.01 -0.05 0.06 56 1 0.18 0.08 -0.01 -0.03 -0.04 -0.01 -0.04 -0.07 -0.02 57 6 0.15 -0.09 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.02 58 1 0.20 0.13 0.03 -0.03 -0.05 -0.01 0.01 0.02 -0.01 59 1 0.33 -0.21 0.03 -0.06 0.02 -0.01 0.02 -0.00 -0.01 60 6 -0.01 -0.10 0.05 0.00 0.01 -0.00 0.00 -0.00 -0.02 61 1 -0.03 -0.04 0.02 0.01 0.01 -0.00 -0.00 0.01 -0.02 62 6 -0.07 -0.06 0.05 0.01 0.01 0.00 0.02 -0.02 0.01 63 1 -0.10 -0.10 0.02 0.01 0.01 -0.00 0.10 -0.02 -0.01 64 1 -0.06 -0.01 0.07 0.01 0.01 0.00 0.01 -0.07 0.07 65 6 0.02 -0.06 -0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.00 66 1 0.08 -0.15 0.03 -0.02 0.01 -0.01 -0.03 0.01 -0.01 67 1 0.03 -0.00 -0.13 -0.00 0.01 0.01 -0.01 0.02 0.02 68 6 -0.05 0.14 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.04 69 1 -0.07 0.19 -0.04 0.01 -0.01 0.01 0.02 -0.09 0.09 70 1 0.06 0.13 -0.05 -0.01 -0.00 0.01 -0.04 0.06 0.11 71 6 -0.07 -0.00 0.04 0.01 0.01 -0.00 -0.00 0.01 -0.00 72 1 0.01 -0.05 0.02 0.00 0.01 -0.00 -0.00 0.01 -0.02 73 1 -0.11 -0.05 0.01 0.02 -0.00 0.01 -0.01 0.05 -0.05 74 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 79 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 83 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 84 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 85 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 6 0.04 -0.02 -0.00 -0.04 -0.02 0.02 -0.00 -0.01 0.01 87 6 -0.01 0.03 0.02 -0.01 -0.01 -0.03 -0.00 0.00 -0.01 88 1 0.00 0.07 0.05 -0.04 -0.04 -0.09 -0.01 0.00 -0.02 89 1 -0.01 0.07 0.05 0.03 0.01 -0.03 0.01 0.01 -0.00 90 1 -0.08 0.02 -0.02 0.03 0.01 -0.04 -0.00 0.00 -0.01 91 6 -0.01 -0.01 0.03 0.03 -0.01 0.01 0.01 -0.00 0.01 92 1 -0.05 0.03 -0.00 0.07 -0.04 0.06 0.01 -0.01 0.01 93 1 -0.02 -0.04 0.09 0.05 0.01 -0.02 0.01 -0.00 0.01 94 1 -0.03 -0.02 0.06 0.04 0.02 -0.03 0.01 0.00 0.00 95 6 -0.00 -0.04 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 96 1 -0.04 0.00 -0.01 0.05 0.01 -0.04 0.01 0.00 -0.01 97 1 -0.02 -0.07 -0.04 0.05 0.01 -0.03 0.01 -0.01 -0.01 98 1 -0.01 -0.08 -0.04 -0.00 0.10 0.01 -0.00 0.02 -0.00 99 8 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 100 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 101 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 102 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 103 1 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 104 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 105 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 106 1 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 107 1 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 108 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 110 1 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 111 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 446.8372 448.3210 451.9228 Red. masses -- 1.7846 2.1227 2.2760 Frc consts -- 0.2099 0.2514 0.2739 IR Inten -- 0.2361 55.3404 69.3843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 2 1 -0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.02 0.02 -0.01 3 8 0.01 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 4 3 -0.02 -0.00 -0.02 0.19 0.05 0.15 0.22 0.04 0.18 5 8 -0.00 -0.02 0.02 -0.01 -0.01 -0.03 -0.04 0.03 -0.03 6 6 -0.00 0.00 -0.02 -0.06 0.01 0.01 -0.02 -0.02 -0.00 7 8 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 11 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 14 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 18 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 19 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 21 6 0.00 0.02 0.00 -0.01 -0.00 -0.02 -0.00 -0.02 -0.00 22 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 23 6 -0.02 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 24 1 -0.04 -0.00 -0.04 -0.00 -0.00 0.00 0.03 0.02 0.03 25 1 -0.04 -0.00 0.01 -0.00 -0.00 0.01 0.03 0.02 -0.03 26 6 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 27 6 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 30 1 -0.01 0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 31 1 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 6 -0.01 -0.02 0.03 0.00 -0.00 0.01 -0.01 -0.01 -0.01 33 1 -0.11 -0.05 0.07 -0.02 -0.00 0.02 -0.00 -0.00 -0.01 34 1 0.06 -0.07 0.09 0.02 -0.02 0.02 -0.01 -0.00 -0.01 35 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 36 1 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 37 6 0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 38 1 0.04 -0.05 0.07 0.01 -0.02 0.01 -0.01 0.01 -0.01 39 1 0.05 -0.07 -0.05 0.01 -0.02 -0.02 -0.01 0.01 0.01 40 6 0.03 0.01 0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 41 1 0.04 -0.05 0.06 0.02 -0.02 0.02 0.01 -0.03 0.03 42 1 0.07 0.07 0.04 0.01 0.02 0.02 0.02 0.02 0.02 43 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.01 44 1 0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.02 0.03 0.02 45 1 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.03 0.02 0.03 46 6 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 47 1 0.01 0.01 -0.02 0.00 -0.00 -0.01 -0.01 -0.00 0.00 48 6 -0.01 0.08 0.00 -0.05 -0.02 -0.08 0.02 0.09 0.09 49 1 -0.08 0.09 0.13 0.05 -0.05 -0.23 -0.13 0.12 0.38 50 1 0.09 0.18 -0.01 -0.16 -0.17 -0.06 0.22 0.34 0.06 51 6 -0.02 0.04 -0.06 -0.02 0.04 -0.01 -0.00 -0.03 0.00 52 1 -0.03 0.03 -0.07 -0.06 0.05 0.01 -0.01 -0.05 -0.01 53 6 -0.00 0.02 -0.03 -0.06 0.03 -0.01 -0.02 -0.03 -0.01 54 6 -0.00 -0.09 -0.00 -0.07 -0.03 0.03 0.03 0.09 -0.06 55 1 0.06 -0.17 0.18 -0.00 -0.10 0.13 -0.07 0.21 -0.29 56 1 -0.13 -0.23 -0.09 -0.12 -0.13 -0.05 0.19 0.28 0.06 57 6 0.01 0.01 -0.06 0.04 0.04 0.02 0.09 0.03 0.00 58 1 0.01 0.03 -0.01 0.08 0.19 0.04 0.15 0.25 0.05 59 1 0.03 -0.00 -0.04 0.17 -0.03 0.03 0.30 -0.10 0.00 60 6 0.02 -0.01 -0.06 -0.04 0.03 0.04 0.00 -0.03 -0.04 61 1 0.01 0.00 -0.07 -0.05 0.04 0.03 -0.01 -0.06 -0.03 62 6 0.06 -0.06 0.01 0.06 -0.04 0.08 -0.02 -0.04 -0.03 63 1 0.27 -0.05 -0.03 0.32 -0.04 0.02 -0.03 -0.02 -0.01 64 1 0.03 -0.18 0.18 0.02 -0.23 0.26 -0.01 -0.01 -0.02 65 6 -0.04 0.04 -0.00 0.11 -0.03 -0.06 -0.04 -0.03 0.02 66 1 -0.16 0.04 -0.04 0.41 -0.07 0.05 -0.09 -0.01 -0.01 67 1 -0.05 0.06 0.11 0.10 -0.15 -0.37 -0.03 0.01 0.06 68 6 -0.01 -0.02 0.14 -0.03 0.01 -0.02 -0.05 -0.04 0.01 69 1 0.08 -0.32 0.31 -0.04 0.05 -0.04 -0.02 -0.08 0.03 70 1 -0.14 0.21 0.39 0.01 -0.01 -0.05 -0.05 -0.01 0.04 71 6 0.00 0.01 -0.02 -0.01 0.02 0.02 -0.05 -0.07 -0.02 72 1 0.00 0.01 -0.05 -0.04 0.04 0.02 -0.05 -0.07 -0.03 73 1 0.01 0.02 -0.03 -0.11 -0.01 -0.00 -0.01 -0.03 -0.00 74 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 78 1 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 79 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 80 1 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 81 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 84 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 85 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 86 6 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 87 6 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 88 1 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 89 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 90 1 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 91 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 93 1 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 94 1 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 95 6 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 96 1 0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.00 97 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 98 1 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 99 8 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 100 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 101 1 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 102 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 103 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 104 1 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 105 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 106 1 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 107 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 108 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 110 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 111 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 67 68 69 A A A Frequencies -- 474.4279 476.1760 503.8686 Red. masses -- 1.8136 2.8756 2.8822 Frc consts -- 0.2405 0.3842 0.4311 IR Inten -- 3.4843 11.7505 67.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 0.03 0.01 -0.01 0.00 -0.01 2 1 -0.00 0.00 -0.01 0.03 0.01 0.01 0.08 0.00 -0.07 3 8 0.02 -0.02 -0.02 -0.06 0.07 0.11 -0.01 -0.00 -0.00 4 3 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.18 -0.03 -0.15 5 8 0.00 -0.00 0.00 0.01 -0.01 0.01 0.17 0.03 0.05 6 6 0.00 0.00 -0.00 0.00 -0.01 0.01 0.13 0.10 -0.04 7 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 21 6 0.03 -0.08 -0.05 0.12 0.02 -0.03 0.02 -0.01 0.05 22 6 0.03 -0.03 -0.03 0.12 0.02 -0.06 0.02 -0.01 0.05 23 6 -0.02 0.04 0.04 0.06 0.02 -0.01 -0.00 0.00 -0.00 24 1 0.00 0.04 0.06 0.20 0.07 0.18 -0.01 0.00 -0.01 25 1 -0.00 0.05 0.01 0.14 0.13 -0.20 -0.01 0.00 0.00 26 6 -0.02 0.02 0.03 -0.07 -0.06 -0.01 0.00 0.00 -0.00 27 6 -0.02 0.04 0.03 0.02 0.00 -0.01 -0.00 0.00 -0.00 28 1 -0.02 0.03 0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.00 29 6 0.08 0.02 -0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.00 30 1 0.16 -0.27 -0.16 -0.01 0.06 0.02 0.00 -0.01 -0.00 31 1 0.27 0.22 -0.22 -0.03 -0.02 0.04 0.01 0.00 -0.01 32 6 -0.02 0.05 0.02 -0.09 -0.05 -0.09 0.00 -0.00 0.00 33 1 0.03 0.07 0.01 0.00 -0.02 -0.12 -0.01 -0.00 0.01 34 1 -0.05 0.07 -0.02 -0.16 -0.04 -0.18 0.01 0.00 0.01 35 6 -0.02 0.05 0.03 -0.02 -0.05 -0.05 -0.00 0.00 0.00 36 1 -0.03 0.05 0.03 0.03 -0.10 -0.06 -0.00 0.00 0.00 37 6 0.04 -0.07 0.04 -0.02 0.01 -0.01 0.00 -0.00 0.00 38 1 0.13 -0.18 0.31 -0.02 0.06 -0.09 0.00 -0.01 0.01 39 1 0.16 -0.25 -0.17 -0.02 0.08 0.04 0.00 -0.01 -0.00 40 6 -0.06 0.02 0.04 -0.05 -0.08 0.08 0.00 0.01 -0.00 41 1 -0.06 0.04 0.03 -0.06 -0.16 0.17 0.00 0.01 -0.00 42 1 -0.08 0.01 0.04 0.04 0.01 0.11 0.00 0.00 -0.00 43 6 -0.04 -0.06 -0.06 0.03 0.02 0.03 -0.00 -0.00 -0.00 44 1 0.18 -0.25 -0.15 -0.05 0.11 0.06 0.00 -0.01 -0.00 45 1 -0.30 -0.15 -0.20 0.13 0.07 0.07 -0.01 -0.00 -0.01 46 6 -0.05 0.04 0.04 -0.03 -0.02 0.03 0.00 0.00 -0.00 47 1 -0.05 0.06 0.05 -0.05 0.04 0.04 0.00 -0.00 -0.00 48 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.04 -0.02 0.07 49 1 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.07 -0.02 0.15 50 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.08 0.04 51 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.01 0.02 52 1 0.00 -0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.01 53 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.00 54 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.04 55 1 -0.00 0.01 -0.02 -0.01 0.00 0.00 -0.08 0.09 -0.16 56 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.15 0.05 57 6 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.07 0.01 58 1 0.00 0.00 -0.00 0.02 0.04 0.01 0.10 0.32 0.05 59 1 0.00 0.00 0.00 0.04 -0.01 0.00 0.26 -0.07 0.01 60 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.01 -0.02 61 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 62 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.04 0.05 63 1 -0.01 0.00 0.00 0.03 -0.01 -0.00 0.24 -0.04 0.00 64 1 -0.00 0.01 -0.01 -0.00 -0.02 0.03 -0.04 -0.19 0.26 65 6 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.06 66 1 -0.00 0.00 0.00 0.04 -0.01 0.00 0.25 -0.04 0.02 67 1 0.00 0.00 0.01 0.00 -0.02 -0.04 0.02 -0.07 -0.32 68 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.08 -0.08 -0.03 69 1 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.13 -0.06 -0.05 70 1 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.11 -0.12 -0.06 71 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.11 -0.00 -0.01 72 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.14 0.02 -0.01 73 1 -0.00 0.01 -0.01 0.00 -0.02 0.01 0.15 0.22 -0.10 74 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 75 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 81 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 83 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 84 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 85 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 86 6 0.03 0.03 -0.01 0.11 0.05 -0.10 -0.03 -0.00 -0.00 87 6 0.03 0.01 0.03 0.02 0.02 0.08 -0.02 -0.02 -0.02 88 1 0.05 0.02 0.06 0.13 0.12 0.27 -0.02 -0.03 -0.03 89 1 -0.01 -0.02 0.02 -0.13 -0.05 0.08 -0.02 -0.03 -0.02 90 1 0.03 0.01 0.05 -0.09 -0.04 0.11 -0.00 -0.01 -0.01 91 6 -0.02 0.01 -0.02 -0.07 0.05 -0.06 0.01 0.01 -0.01 92 1 -0.05 0.02 -0.07 -0.20 0.16 -0.19 0.05 -0.02 0.03 93 1 -0.04 0.00 -0.03 -0.12 -0.01 0.04 0.03 0.02 -0.03 94 1 -0.02 -0.04 0.02 -0.12 -0.01 0.05 0.02 0.04 -0.05 95 6 -0.02 -0.00 0.01 -0.00 -0.08 0.01 -0.00 0.01 0.01 96 1 -0.07 0.02 0.05 -0.10 -0.06 0.10 0.03 -0.01 -0.01 97 1 -0.06 0.01 0.04 -0.12 -0.02 0.10 0.01 0.03 0.01 98 1 -0.01 -0.09 -0.01 0.04 -0.32 -0.03 0.00 0.05 0.02 99 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 100 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 101 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 102 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 103 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 104 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 105 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 106 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 107 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 110 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 111 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 539.8173 564.2382 586.9525 Red. masses -- 4.0318 5.0815 2.9749 Frc consts -- 0.6922 0.9532 0.6039 IR Inten -- 14.7640 2.6018 19.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.05 0.02 -0.05 0.00 -0.03 0.04 -0.05 2 1 0.03 -0.08 -0.22 -0.04 -0.02 0.10 -0.08 0.08 0.33 3 8 -0.09 -0.11 0.03 -0.03 0.02 -0.02 0.02 0.02 -0.06 4 3 0.08 0.07 0.02 -0.02 0.01 -0.02 -0.03 -0.01 -0.02 5 8 -0.04 -0.03 0.01 0.03 0.03 -0.01 0.03 0.06 -0.04 6 6 -0.03 0.03 -0.13 0.03 0.01 0.04 0.04 -0.08 0.24 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 17 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 21 6 0.03 0.04 0.04 0.10 -0.14 0.05 -0.08 -0.07 -0.13 22 6 0.15 0.21 0.25 -0.24 0.40 -0.17 0.09 0.07 0.15 23 6 -0.01 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.03 24 1 -0.04 0.01 -0.02 -0.00 0.01 0.01 0.02 -0.03 0.03 25 1 -0.03 0.00 0.04 -0.01 0.02 0.00 0.02 -0.03 0.04 26 6 0.03 -0.01 -0.02 0.01 -0.02 -0.01 -0.00 0.00 0.02 27 6 -0.01 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-0.01 64 1 0.00 0.03 -0.06 -0.01 -0.02 0.04 0.00 -0.01 0.05 65 6 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.03 66 1 -0.04 0.01 0.00 0.02 -0.00 0.00 0.02 -0.01 -0.01 67 1 0.01 0.03 0.06 -0.01 -0.01 -0.04 -0.03 -0.05 -0.06 68 6 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 69 1 0.01 0.06 -0.03 -0.01 -0.03 0.01 -0.00 -0.07 0.04 70 1 0.03 -0.03 -0.05 -0.02 0.00 0.01 -0.04 0.06 0.06 71 6 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 72 1 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.02 73 1 -0.08 0.24 -0.28 0.06 -0.08 0.11 0.13 -0.48 0.53 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 75 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 76 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 80 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 83 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.02 -0.03 84 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 85 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 86 6 -0.01 -0.05 -0.10 0.08 -0.09 0.03 -0.01 -0.01 -0.03 87 6 -0.13 -0.07 -0.03 0.02 0.04 0.01 -0.05 -0.03 -0.02 88 1 -0.03 0.05 0.17 -0.03 0.13 -0.02 -0.01 0.01 0.07 89 1 -0.26 -0.11 -0.00 0.11 0.18 0.07 -0.12 -0.06 -0.01 90 1 -0.29 -0.15 -0.02 -0.13 0.01 -0.08 -0.11 -0.07 -0.00 91 6 -0.01 0.07 -0.05 -0.00 -0.09 0.15 -0.00 0.03 -0.03 92 1 0.02 0.13 0.01 -0.16 0.08 0.02 0.03 0.03 0.01 93 1 0.04 0.04 0.08 -0.05 -0.20 0.34 0.02 0.03 -0.01 94 1 -0.03 0.20 -0.15 -0.08 -0.10 0.25 0.00 0.08 -0.09 95 6 0.08 -0.09 -0.05 0.10 -0.11 -0.10 0.02 -0.02 -0.01 96 1 0.20 -0.19 -0.09 0.11 -0.06 -0.16 0.07 -0.07 -0.03 97 1 0.10 -0.01 0.01 0.22 -0.22 -0.23 0.03 0.01 0.01 98 1 0.12 -0.02 0.03 0.03 0.07 -0.12 0.04 0.01 0.02 99 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 100 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 101 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 102 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 103 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 104 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 106 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 107 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 109 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 110 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 594.0207 602.6181 624.6890 Red. masses -- 1.8311 1.8435 2.0398 Frc consts -- 0.3807 0.3944 0.4690 IR Inten -- 3.2236 3.5994 6.8584 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 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 5 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.07 -0.10 0.02 8 8 -0.04 -0.07 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 -0.02 10 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.04 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.02 0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.08 0.14 13 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.16 0.37 0.31 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.21 -0.01 -0.15 15 6 0.10 -0.04 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.13 -0.15 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.33 -0.20 0.03 -0.00 -0.00 -0.00 0.01 -0.01 0.00 18 6 -0.06 -0.03 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.07 -0.11 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.01 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.01 -0.01 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59 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 64 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 70 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 71 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 72 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 73 1 -0.01 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.01 74 6 0.10 0.12 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 -0.09 0.08 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.05 -0.08 77 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.11 -0.02 78 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.15 -0.23 79 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.13 0.06 -0.03 80 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.30 -0.04 -0.19 81 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.25 0.48 -0.24 82 1 -0.15 -0.27 -0.23 0.00 0.00 0.00 -0.00 -0.01 -0.00 83 1 0.31 0.30 -0.40 -0.00 -0.00 0.00 0.01 0.00 -0.01 84 1 -0.34 0.17 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 -0.03 -0.20 -0.13 0.00 0.00 0.00 -0.00 -0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 89 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 91 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 92 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 94 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 95 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 97 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 98 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 99 8 -0.00 0.00 0.00 -0.04 0.03 0.07 0.00 -0.00 -0.00 100 6 -0.00 0.00 0.00 -0.05 0.05 0.03 -0.00 0.00 0.00 101 1 -0.00 0.00 0.00 0.05 0.03 0.02 -0.00 0.00 0.00 102 6 0.00 -0.00 0.00 -0.00 -0.12 0.06 0.00 0.00 -0.00 103 1 0.00 -0.00 0.00 0.13 -0.31 0.23 -0.00 0.00 -0.00 104 1 0.00 0.00 0.00 0.06 0.17 0.14 -0.00 -0.00 -0.00 105 6 -0.00 0.00 -0.00 -0.05 0.07 -0.08 -0.00 0.00 0.00 106 1 -0.00 0.00 -0.00 -0.06 0.31 -0.18 -0.00 -0.00 0.00 107 1 -0.00 0.00 0.00 0.12 0.08 0.17 -0.00 0.00 -0.00 108 6 0.00 -0.00 -0.00 0.08 -0.08 -0.12 -0.00 0.00 0.00 109 1 0.00 0.00 0.00 0.17 0.25 0.22 -0.00 -0.00 -0.00 110 1 0.00 -0.00 -0.00 0.47 -0.17 -0.34 -0.00 0.00 0.00 111 1 0.00 -0.00 0.00 -0.04 0.05 0.10 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 633.2411 651.4796 657.6600 Red. masses -- 5.2003 4.1323 3.8015 Frc consts -- 1.2286 1.0334 0.9687 IR Inten -- 11.6395 24.5546 2.2127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.10 -0.08 0.01 -0.03 -0.02 0.01 0.01 0.00 2 1 -0.21 -0.00 0.14 0.13 -0.16 -0.03 -0.01 0.03 -0.01 3 8 -0.15 -0.19 -0.06 -0.03 -0.01 0.01 0.01 0.00 0.01 4 3 0.02 0.08 -0.03 0.03 0.01 0.01 -0.00 -0.01 -0.00 5 8 0.05 0.06 -0.04 -0.15 0.02 -0.00 0.03 -0.00 -0.00 6 6 0.00 0.02 0.13 0.16 -0.19 -0.09 -0.04 0.03 0.03 7 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.03 0.19 0.22 0.01 0.05 0.03 0.01 -0.02 -0.01 22 6 -0.06 -0.10 -0.09 -0.00 -0.02 -0.02 0.00 0.01 0.00 23 6 0.01 -0.01 0.04 -0.01 0.01 0.04 -0.05 0.10 0.11 24 1 -0.04 -0.03 -0.03 -0.01 0.02 0.04 -0.04 0.00 0.07 25 1 -0.03 -0.04 0.10 -0.00 0.02 0.03 -0.03 0.03 0.16 26 6 0.02 -0.00 0.00 0.03 -0.05 0.00 0.04 -0.03 0.08 27 6 0.00 -0.01 -0.00 -0.04 0.05 -0.02 -0.11 0.20 -0.15 28 1 -0.00 -0.04 -0.03 -0.01 0.03 -0.05 -0.13 0.14 -0.19 29 6 -0.02 0.01 -0.02 -0.02 0.00 -0.01 -0.10 -0.04 -0.08 30 1 -0.01 -0.00 -0.02 0.02 -0.08 -0.01 0.01 -0.11 0.01 31 1 -0.02 0.03 -0.05 0.06 0.06 -0.02 0.07 0.00 0.01 32 6 0.10 0.02 0.04 -0.01 -0.03 -0.02 0.07 -0.08 -0.01 33 1 0.10 0.04 0.06 0.06 0.00 -0.04 0.31 0.01 -0.07 34 1 0.10 0.06 0.07 -0.06 0.04 -0.04 -0.10 0.10 -0.12 35 6 -0.01 0.03 0.02 -0.04 -0.03 -0.00 -0.10 -0.16 -0.05 36 1 -0.07 0.08 0.05 0.00 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-0.00 0.00 0.01 55 1 0.01 -0.02 -0.02 -0.06 0.01 0.05 0.00 0.01 -0.03 56 1 -0.02 -0.02 -0.05 -0.06 0.00 0.00 0.04 0.02 0.02 57 6 -0.00 -0.01 0.03 -0.06 0.07 0.00 0.02 -0.02 -0.01 58 1 -0.00 -0.01 0.02 0.00 0.30 0.03 0.01 -0.06 0.00 59 1 -0.00 0.00 0.00 0.17 -0.06 -0.01 -0.02 -0.01 0.00 60 6 0.00 0.01 0.02 -0.08 -0.00 -0.05 0.02 -0.01 0.01 61 1 0.03 -0.01 0.04 0.03 -0.02 -0.00 -0.01 0.02 -0.01 62 6 0.02 0.02 -0.00 -0.07 -0.03 0.03 0.01 0.00 0.01 63 1 0.03 0.01 -0.02 0.15 -0.04 -0.03 -0.06 0.00 0.02 64 1 0.02 0.01 0.02 -0.11 -0.21 0.15 0.02 0.06 -0.04 65 6 -0.02 -0.01 -0.02 -0.06 -0.02 -0.05 0.02 0.02 0.01 66 1 -0.03 0.00 -0.03 0.12 -0.04 0.01 -0.02 0.01 0.00 67 1 -0.01 0.01 -0.00 -0.07 -0.11 -0.21 0.02 0.02 0.05 68 6 -0.01 -0.03 -0.01 0.07 0.21 0.04 -0.01 -0.06 -0.01 69 1 0.01 -0.08 0.02 0.01 0.18 0.03 -0.00 -0.03 -0.02 70 1 -0.04 0.01 0.04 0.01 0.17 0.02 0.01 -0.06 -0.02 71 6 -0.01 -0.00 -0.02 0.03 0.11 0.02 0.01 -0.01 0.01 72 1 -0.03 -0.00 0.03 0.25 -0.02 0.02 -0.05 0.03 -0.01 73 1 0.05 -0.20 0.29 0.31 -0.21 -0.03 -0.07 0.05 0.00 74 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 77 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 80 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 82 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 83 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 84 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 85 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 6 0.09 0.04 -0.05 -0.00 0.00 0.01 -0.00 -0.00 0.00 87 6 0.12 0.08 0.08 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 88 1 0.16 0.12 0.15 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 89 1 0.07 0.05 0.08 0.01 0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.08 0.06 0.09 0.01 0.01 -0.00 -0.00 -0.00 -0.01 91 6 -0.04 0.06 -0.09 0.00 -0.01 0.01 0.00 -0.00 0.01 92 1 -0.15 0.14 -0.21 0.01 -0.01 0.01 0.01 -0.01 0.01 93 1 -0.09 0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 94 1 -0.07 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 95 6 0.04 -0.08 -0.03 -0.01 0.01 0.01 -0.00 0.00 0.00 96 1 -0.07 -0.04 0.05 -0.01 0.01 0.01 0.00 0.00 -0.00 97 1 -0.06 -0.07 0.02 -0.01 0.01 0.00 0.00 0.00 -0.00 98 1 0.06 -0.29 -0.09 -0.01 0.01 0.00 -0.00 0.01 0.00 99 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 100 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 101 1 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 102 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 103 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 104 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 105 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 106 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 107 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 108 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 109 1 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 110 1 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 111 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 658.8550 659.5124 661.0452 Red. masses -- 3.7358 3.7406 3.6659 Frc consts -- 0.9555 0.9586 0.9438 IR Inten -- 0.1387 0.0405 0.0171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 0.01 0.00 0.01 0.02 -0.00 0.01 2 1 0.02 -0.01 -0.05 0.02 -0.01 -0.01 0.02 -0.01 -0.04 3 8 0.00 0.01 0.01 0.02 0.01 0.00 0.00 0.01 0.01 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 6 6 -0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.01 -0.03 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 22 6 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 23 6 -0.01 0.01 0.02 0.04 0.01 -0.02 0.00 -0.00 -0.00 24 1 0.02 0.03 0.07 -0.12 -0.13 -0.29 -0.00 -0.00 -0.01 25 1 0.03 0.02 -0.04 -0.15 -0.06 0.26 -0.00 0.00 0.00 26 6 -0.01 -0.02 0.01 0.08 0.05 -0.02 0.00 -0.00 -0.01 27 6 -0.03 0.02 -0.02 0.10 0.03 0.02 0.00 -0.00 0.01 28 1 0.02 0.04 -0.03 -0.12 -0.11 0.03 -0.00 -0.01 0.01 29 6 -0.01 -0.03 0.01 0.01 0.13 -0.07 0.00 0.01 0.00 30 1 0.01 -0.09 -0.01 -0.00 0.31 0.03 0.00 0.01 0.00 31 1 0.03 0.01 -0.02 -0.08 -0.02 0.09 0.00 0.01 0.00 32 6 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0.03 -0.00 0.11 -0.08 -0.03 69 1 0.04 -0.16 0.11 0.01 -0.01 0.03 0.11 -0.27 0.06 70 1 -0.12 0.24 0.16 -0.03 0.06 0.03 -0.02 0.04 0.12 71 6 -0.10 -0.11 -0.11 -0.03 -0.02 -0.02 0.15 0.16 -0.02 72 1 -0.09 -0.16 0.09 -0.00 -0.04 0.02 0.07 0.17 0.14 73 1 -0.02 0.09 -0.09 0.01 0.01 -0.03 -0.01 0.05 -0.06 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 77 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 79 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 81 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 82 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 83 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 84 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 85 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 86 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 87 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 88 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 89 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 90 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 91 6 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 92 1 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 93 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 94 1 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 95 6 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 96 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 97 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 98 1 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 99 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 100 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 101 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 102 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 103 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 104 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 105 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 106 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 107 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 108 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 110 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 111 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 683.4538 690.5357 691.0587 Red. masses -- 4.1413 4.3307 4.4286 Frc consts -- 1.1397 1.2167 1.2461 IR Inten -- 11.8847 13.7476 16.5440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 -0.07 0.05 -0.05 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 8 0.05 -0.03 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 4 3 0.01 -0.00 0.01 -0.01 0.01 0.02 -0.00 -0.02 0.00 5 8 -0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.02 -0.01 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.28 0.08 8 8 0.01 0.00 -0.00 0.30 -0.02 -0.11 -0.01 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.21 -0.08 0.11 10 1 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.33 -0.27 0.38 11 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.12 -0.03 0.15 12 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.06 0.08 -0.07 13 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.09 0.08 -0.09 14 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.06 -0.17 0.08 15 6 -0.00 0.00 -0.00 -0.04 0.08 -0.15 0.00 -0.00 0.01 16 1 0.00 0.00 0.00 -0.02 0.05 0.22 0.00 -0.00 -0.01 17 1 -0.00 0.00 -0.00 -0.24 0.27 -0.16 0.01 -0.01 0.01 18 6 -0.00 -0.00 0.00 0.02 -0.16 0.14 -0.00 0.01 -0.01 19 1 -0.00 -0.00 0.00 -0.13 -0.25 0.20 0.01 0.01 -0.01 20 1 -0.00 -0.00 0.00 -0.00 -0.15 0.02 -0.00 0.01 0.00 21 6 -0.04 -0.11 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.03 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.07 0.10 -0.16 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.02 0.03 -0.14 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.03 0.03 -0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.08 0.12 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.03 0.04 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.13 0.19 0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 -0.08 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 30 1 -0.06 0.12 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 -0.12 -0.21 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 0.18 0.08 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.17 0.03 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.15 0.03 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 0.11 0.02 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.09 0.20 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 6 0.02 -0.03 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 -0.05 0.05 -0.25 0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.07 0.11 0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 6 -0.13 -0.10 0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 -0.07 -0.10 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.08 -0.14 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 43 6 0.08 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 44 1 -0.09 0.10 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 1 0.25 0.02 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 46 6 -0.05 -0.09 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 47 1 -0.13 0.15 0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 -0.00 -0.04 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 49 1 -0.01 -0.03 0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.00 50 1 -0.01 -0.03 0.04 -0.00 -0.01 0.00 -0.00 0.00 -0.00 51 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 52 1 0.07 -0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 53 6 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 55 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 57 6 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 58 1 0.00 0.06 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 59 1 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 60 6 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 61 1 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 63 1 0.04 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 64 1 -0.02 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 65 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 66 1 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 -0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 68 6 0.02 0.05 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.03 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 70 1 0.00 0.05 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 71 6 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 0.06 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 0.02 0.09 -0.14 -0.01 -0.00 0.01 0.00 -0.01 -0.00 74 6 -0.00 0.00 0.00 -0.11 0.08 -0.02 0.00 -0.00 0.00 75 6 -0.00 0.00 0.00 -0.19 0.02 0.15 0.01 -0.00 -0.01 76 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.27 -0.08 77 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.14 -0.03 -0.11 78 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.15 -0.05 0.03 79 1 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.04 -0.45 -0.04 80 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.10 0.02 81 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.14 -0.01 -0.12 82 1 0.00 -0.00 0.00 0.21 -0.10 0.05 -0.01 0.00 -0.00 83 1 -0.01 0.00 0.00 -0.27 0.15 -0.01 0.01 -0.01 0.00 84 1 -0.01 0.00 0.00 -0.43 0.09 0.08 0.02 -0.00 -0.00 85 1 -0.00 -0.00 -0.00 -0.05 -0.07 -0.15 0.00 0.00 0.01 86 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 0.04 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 88 1 0.07 0.06 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 89 1 0.01 0.02 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.01 0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 91 6 -0.02 0.04 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 -0.05 0.07 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 93 1 -0.03 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 94 1 -0.03 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.03 -0.06 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 96 1 0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 97 1 0.02 -0.05 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 98 1 0.04 -0.10 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 99 8 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 -0.00 100 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 101 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 102 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 103 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 0.03 104 1 0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 105 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.02 0.00 106 1 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.03 -0.05 0.02 107 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 108 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 109 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 110 1 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.03 111 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.03 85 86 87 A A A Frequencies -- 698.9525 734.1941 739.4436 Red. masses -- 4.7587 4.2615 4.7592 Frc consts -- 1.3697 1.3534 1.5332 IR Inten -- 14.1090 6.3539 0.8826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.03 -0.08 0.03 -0.01 -0.16 2 1 -0.00 -0.00 -0.00 0.11 -0.09 -0.05 -0.03 0.04 -0.05 3 8 -0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.09 -0.06 0.05 4 3 0.04 -0.00 0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 5 8 -0.00 0.00 -0.00 -0.04 0.04 0.00 0.03 -0.00 -0.02 6 6 -0.00 -0.00 -0.00 0.14 -0.13 -0.02 -0.09 0.04 0.11 7 8 0.00 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.04 0.03 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.02 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.07 0.06 0.01 0.17 0.10 -0.00 22 6 0.00 -0.00 -0.00 0.04 0.00 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0.08 0.00 0.04 -0.05 0.02 60 6 -0.00 -0.00 -0.00 -0.05 0.05 0.11 0.05 -0.04 -0.08 61 1 0.00 -0.00 0.00 -0.25 0.05 0.05 0.17 -0.04 -0.04 62 6 0.00 -0.00 -0.00 -0.01 -0.03 0.01 0.02 0.02 -0.00 63 1 0.00 -0.00 -0.00 -0.08 -0.04 0.01 0.03 0.03 0.00 64 1 -0.00 -0.00 -0.00 -0.02 -0.03 -0.04 0.03 0.05 0.01 65 6 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 66 1 0.00 -0.00 0.00 -0.08 -0.03 -0.04 0.05 0.00 0.03 67 1 0.00 -0.00 0.00 -0.02 -0.03 0.03 0.00 -0.00 -0.02 68 6 0.00 0.00 0.00 -0.03 -0.14 -0.03 0.01 0.07 0.02 69 1 0.00 0.00 0.00 -0.04 -0.14 -0.03 0.02 0.09 0.01 70 1 0.00 0.00 0.00 -0.04 -0.16 -0.04 0.02 0.08 0.02 71 6 0.00 0.00 0.00 -0.04 -0.08 -0.02 0.02 0.04 0.02 72 1 0.00 -0.00 0.00 -0.14 -0.02 -0.02 0.07 0.01 0.02 73 1 -0.00 -0.00 -0.00 0.27 -0.16 0.04 -0.18 0.02 0.08 74 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 75 6 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 77 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 78 1 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 1 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 80 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 81 1 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 83 1 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 84 1 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 85 1 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 87 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.04 -0.12 -0.09 -0.10 88 1 -0.00 -0.00 -0.00 -0.05 -0.04 -0.05 -0.12 -0.09 -0.11 89 1 0.00 -0.00 -0.00 -0.05 -0.04 -0.04 -0.13 -0.10 -0.10 90 1 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 -0.13 -0.09 -0.11 91 6 0.00 -0.00 0.00 0.02 -0.04 0.06 0.06 -0.11 0.14 92 1 0.00 -0.00 0.00 0.02 -0.04 0.06 0.05 -0.10 0.13 93 1 0.00 -0.00 0.00 0.02 -0.05 0.06 0.06 -0.12 0.16 94 1 0.00 -0.00 0.00 0.02 -0.05 0.06 0.06 -0.12 0.16 95 6 -0.00 0.00 0.00 -0.03 0.06 0.03 -0.08 0.15 0.07 96 1 -0.00 0.00 0.00 -0.04 0.07 0.03 -0.10 0.17 0.08 97 1 -0.00 0.00 0.00 -0.04 0.06 0.03 -0.09 0.16 0.08 98 1 -0.00 0.00 0.00 -0.03 0.06 0.03 -0.08 0.14 0.07 99 8 -0.23 0.25 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 100 6 0.10 0.05 -0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 101 1 0.05 0.01 -0.19 0.00 0.00 -0.00 0.00 -0.00 0.00 102 6 -0.12 -0.07 0.11 -0.00 -0.00 0.00 0.00 -0.00 -0.00 103 1 -0.04 -0.23 0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 104 1 0.23 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 105 6 0.22 -0.14 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 106 1 0.22 -0.35 0.12 0.00 -0.00 0.00 -0.00 0.00 0.00 107 1 -0.08 -0.12 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 6 0.03 -0.10 0.11 0.00 -0.00 0.00 0.00 0.00 -0.00 109 1 -0.06 0.20 -0.12 0.00 0.00 -0.00 0.00 0.00 0.00 110 1 0.08 -0.22 0.19 0.00 -0.00 -0.00 0.00 0.00 -0.00 111 1 0.20 -0.06 -0.23 -0.00 0.00 0.00 -0.00 0.00 0.00 88 89 90 A A A Frequencies -- 773.2296 783.2190 800.5082 Red. masses -- 4.4181 3.4308 1.2744 Frc consts -- 1.5563 1.2400 0.4812 IR Inten -- 4.0903 0.7817 5.1659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.06 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 2 1 -0.08 0.11 -0.07 0.03 -0.03 0.00 -0.01 0.01 -0.00 3 8 -0.00 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 3 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.01 -0.00 0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 6 6 0.01 -0.03 -0.01 0.08 -0.05 -0.02 0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 -0.01 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.03 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.21 -0.20 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.27 -0.19 -0.04 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.05 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.07 -0.10 14 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.06 0.04 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 17 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 21 6 0.07 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.03 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.04 0.07 0.16 -0.01 0.01 0.00 0.00 -0.00 0.01 24 1 -0.07 0.12 0.16 -0.01 0.02 0.00 0.00 -0.00 0.01 25 1 -0.08 0.12 0.15 -0.01 0.02 0.00 0.00 -0.00 0.01 26 6 -0.06 0.09 0.02 0.00 0.00 0.00 -0.00 0.01 -0.00 27 6 0.06 -0.09 0.12 0.01 -0.00 0.01 0.00 -0.00 -0.00 28 1 0.04 -0.06 0.17 0.00 0.01 0.03 0.00 -0.01 -0.01 29 6 -0.07 -0.22 0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 30 1 -0.08 -0.23 -0.01 -0.00 -0.03 0.01 -0.01 0.01 -0.01 31 1 -0.09 -0.22 -0.02 -0.00 -0.02 0.00 -0.01 -0.00 -0.01 32 6 -0.07 0.07 0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 33 1 -0.10 0.08 0.05 -0.01 0.02 0.01 -0.00 -0.01 -0.01 34 1 -0.07 0.10 0.06 -0.00 0.02 0.01 0.00 -0.01 -0.00 35 6 -0.09 -0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.00 0.00 36 1 -0.19 0.07 -0.04 -0.03 0.01 -0.00 0.01 0.00 -0.00 37 6 0.01 -0.02 -0.19 0.00 -0.00 -0.02 -0.00 0.00 0.01 38 1 0.01 -0.03 -0.18 0.01 0.00 -0.02 -0.00 0.00 0.01 39 1 0.01 -0.03 -0.21 0.01 -0.00 -0.03 -0.00 0.00 0.01 40 6 -0.03 0.10 0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 41 1 -0.06 0.11 0.05 -0.01 0.02 0.00 0.01 -0.01 -0.00 42 1 -0.03 0.13 0.05 -0.01 -0.00 -0.00 0.01 0.00 -0.01 43 6 0.23 -0.03 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.24 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 45 1 0.24 -0.01 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.01 46 6 0.07 0.07 -0.07 0.01 0.01 -0.00 -0.00 -0.00 0.00 47 1 0.02 0.19 -0.05 0.00 0.03 0.00 -0.01 -0.01 -0.00 48 6 0.01 -0.00 -0.00 -0.09 0.04 -0.03 -0.00 -0.00 0.00 49 1 0.02 -0.01 0.00 -0.17 0.10 -0.06 -0.00 0.00 0.00 50 1 0.02 -0.00 -0.00 -0.17 0.10 -0.08 -0.00 0.00 -0.00 51 6 0.00 0.01 -0.02 -0.03 -0.08 0.09 0.00 -0.00 0.00 52 1 0.01 0.01 -0.03 -0.21 -0.10 0.12 0.00 -0.00 -0.00 53 6 0.01 -0.00 -0.01 0.02 -0.02 -0.01 -0.00 0.00 -0.00 54 6 0.02 0.00 0.02 -0.08 0.04 0.06 0.00 0.00 0.00 55 1 0.03 -0.00 0.01 -0.16 0.08 0.09 0.00 -0.00 0.00 56 1 0.03 0.00 0.02 -0.15 0.07 0.10 0.00 -0.00 0.00 57 6 -0.01 0.03 -0.00 0.06 -0.18 -0.04 -0.00 0.00 -0.00 58 1 -0.01 0.04 -0.01 0.07 -0.12 -0.04 0.00 0.00 -0.00 59 1 -0.01 0.03 -0.01 0.11 -0.21 -0.05 0.00 0.00 -0.00 60 6 -0.01 0.01 0.03 -0.03 -0.03 -0.10 -0.00 0.00 0.00 61 1 -0.01 0.01 0.03 -0.22 -0.02 -0.17 -0.00 0.00 0.00 62 6 -0.02 -0.02 0.01 0.13 0.08 -0.14 -0.00 -0.00 -0.00 63 1 -0.03 -0.02 0.01 0.18 0.07 -0.16 -0.00 -0.00 -0.00 64 1 -0.02 -0.03 -0.00 0.12 0.03 -0.12 -0.00 -0.00 -0.00 65 6 -0.01 -0.01 -0.02 0.11 0.03 0.18 0.00 0.00 0.00 66 1 -0.02 -0.01 -0.02 0.16 0.02 0.20 0.00 0.00 0.00 67 1 -0.01 -0.01 -0.01 0.11 0.00 0.15 0.00 0.00 0.00 68 6 0.01 -0.01 -0.00 -0.11 0.01 -0.01 -0.00 0.00 -0.00 69 1 0.01 -0.01 0.00 -0.22 -0.03 -0.02 -0.00 -0.00 0.00 70 1 0.01 -0.00 0.00 -0.21 -0.02 -0.02 -0.00 0.00 0.00 71 6 0.00 -0.01 -0.00 0.03 0.14 0.02 0.00 0.00 -0.00 72 1 0.01 -0.02 -0.01 -0.11 0.22 0.02 0.00 0.00 -0.00 73 1 0.01 0.03 -0.06 0.15 -0.08 0.02 0.00 0.00 -0.00 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 75 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.08 77 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.02 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.35 -0.41 79 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.26 0.46 0.02 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.30 0.04 0.08 81 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.12 0.05 -0.23 82 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 83 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 84 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 0.00 85 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 86 6 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 -0.04 -0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 88 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 -0.07 -0.04 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 -0.07 -0.05 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 91 6 0.03 -0.04 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 92 1 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.01 -0.06 0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 94 1 0.01 -0.05 0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 95 6 -0.02 0.06 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.05 0.07 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 97 1 -0.05 0.06 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 98 1 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 99 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 100 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 101 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 102 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 103 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 104 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 107 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 108 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 109 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 110 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 111 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 91 92 93 A A A Frequencies -- 803.5615 816.2264 819.8959 Red. masses -- 3.1434 2.6906 1.6161 Frc consts -- 1.1959 1.0561 0.6401 IR Inten -- 12.2214 0.5577 6.1556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 -0.04 0.01 0.02 -0.03 0.02 -0.01 -0.01 2 1 -0.14 0.19 -0.07 0.07 -0.01 -0.09 0.00 -0.00 0.00 3 8 0.03 -0.03 0.02 0.01 -0.00 0.01 -0.01 -0.00 0.00 4 3 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 -0.03 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 7 8 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 19 1 0.01 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.00 0.00 21 6 0.04 -0.05 0.01 0.00 -0.01 0.02 -0.01 0.01 0.01 22 6 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.01 0.00 23 6 -0.00 0.00 0.17 -0.01 0.03 0.03 0.01 0.02 -0.00 24 1 0.01 -0.01 0.17 -0.04 0.05 0.00 -0.04 0.02 -0.06 25 1 0.01 -0.00 0.16 -0.05 0.06 0.05 -0.05 0.05 0.04 26 6 -0.08 0.11 -0.01 0.01 0.01 -0.02 0.03 -0.00 -0.02 27 6 0.04 -0.08 -0.00 0.04 -0.02 0.04 0.04 0.01 0.02 28 1 0.09 -0.19 -0.13 0.08 -0.01 0.03 0.11 0.07 0.03 29 6 -0.03 0.03 -0.08 -0.02 -0.05 -0.01 -0.01 -0.07 0.02 30 1 -0.13 0.11 -0.15 -0.05 -0.04 -0.04 0.01 -0.07 0.03 31 1 -0.15 -0.02 -0.13 -0.05 -0.05 -0.03 0.01 -0.07 0.03 32 6 0.02 -0.05 -0.06 0.00 0.01 -0.01 -0.01 0.04 0.01 33 1 -0.08 -0.18 -0.13 -0.05 0.01 0.01 -0.05 0.07 0.06 34 1 0.07 -0.20 -0.10 0.05 -0.02 0.02 0.02 0.05 0.06 35 6 0.12 0.06 0.02 0.01 0.02 -0.03 -0.04 -0.00 -0.05 36 1 0.19 0.09 -0.09 0.02 0.07 -0.09 -0.03 0.04 -0.10 37 6 -0.01 0.00 0.17 0.02 0.02 0.05 0.04 0.03 0.01 38 1 -0.04 0.02 0.11 0.04 0.04 0.06 0.10 0.06 0.03 39 1 -0.05 0.04 0.23 0.06 0.04 0.04 0.13 0.07 -0.00 40 6 0.03 -0.02 -0.07 0.00 -0.05 -0.02 0.01 -0.06 -0.01 41 1 0.14 -0.13 -0.09 0.05 -0.08 -0.03 0.04 -0.06 -0.04 42 1 0.18 0.03 -0.12 0.04 -0.03 -0.03 0.03 -0.09 -0.04 43 6 0.00 0.02 -0.07 0.01 0.03 -0.04 -0.03 0.04 -0.03 44 1 -0.04 0.14 -0.13 0.02 0.08 -0.10 0.00 0.07 -0.09 45 1 0.10 0.11 -0.11 0.02 0.06 -0.08 -0.04 0.06 -0.08 46 6 -0.09 -0.08 0.01 -0.05 -0.02 0.02 -0.04 -0.02 0.05 47 1 -0.15 -0.14 -0.11 -0.08 -0.01 -0.01 -0.03 -0.00 0.07 48 6 -0.04 -0.01 0.01 0.12 0.01 -0.03 -0.02 -0.00 0.01 49 1 -0.06 0.00 0.02 0.22 -0.06 0.01 -0.04 0.01 -0.00 50 1 -0.04 0.02 -0.00 0.20 -0.06 0.02 -0.04 0.01 -0.00 51 6 0.01 -0.03 0.01 -0.02 0.10 -0.10 0.00 -0.02 0.02 52 1 0.02 -0.06 -0.01 -0.05 0.12 -0.07 0.01 -0.02 0.02 53 6 -0.00 0.00 -0.03 -0.00 -0.04 0.05 -0.00 0.01 -0.01 54 6 0.04 0.01 0.03 -0.08 -0.02 -0.02 0.01 0.00 -0.00 55 1 0.07 -0.01 0.02 -0.19 0.06 -0.06 0.03 -0.01 0.01 56 1 0.05 -0.01 0.01 -0.06 0.07 0.06 0.01 -0.02 -0.02 57 6 0.00 0.01 -0.04 -0.03 0.03 0.11 0.01 -0.01 -0.02 58 1 0.01 0.02 -0.08 -0.04 0.02 0.24 0.01 -0.01 -0.04 59 1 0.01 0.02 -0.09 -0.03 -0.02 0.29 0.01 0.00 -0.05 60 6 -0.02 0.03 0.04 0.01 -0.09 -0.07 0.00 0.02 0.01 61 1 -0.05 0.05 0.02 -0.01 -0.25 -0.00 0.01 0.05 -0.00 62 6 -0.02 -0.03 0.00 0.11 0.06 -0.07 -0.02 -0.01 0.02 63 1 -0.03 -0.05 -0.02 0.10 0.08 -0.05 -0.02 -0.01 0.02 64 1 -0.03 -0.05 -0.03 0.11 0.08 -0.07 -0.02 -0.01 0.02 65 6 0.03 0.02 0.03 -0.07 -0.09 -0.03 0.01 0.02 0.00 66 1 0.02 0.03 0.01 -0.09 -0.24 0.02 0.01 0.05 -0.01 67 1 0.04 0.03 0.04 -0.10 -0.20 -0.01 0.02 0.04 -0.00 68 6 -0.01 0.01 -0.01 -0.04 0.02 0.04 0.01 -0.00 -0.01 69 1 -0.00 -0.04 0.01 -0.14 0.11 -0.03 0.03 -0.02 0.01 70 1 -0.03 0.03 0.02 -0.03 -0.08 -0.06 0.01 0.02 0.01 71 6 0.01 0.01 -0.02 0.02 0.04 0.09 -0.00 -0.01 -0.02 72 1 0.01 0.02 -0.07 0.01 0.00 0.27 -0.00 -0.01 -0.05 73 1 0.03 0.04 -0.08 -0.06 0.13 -0.11 0.00 -0.02 0.02 74 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 75 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 76 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 77 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 -0.01 0.04 0.05 -0.00 0.00 0.01 -0.00 0.01 0.01 79 1 -0.03 -0.05 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 80 1 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 81 1 0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 82 1 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 83 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 84 1 0.01 -0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 85 1 -0.00 0.00 0.01 0.02 -0.02 -0.03 -0.00 0.00 0.00 86 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 -0.02 -0.00 0.01 87 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.01 0.01 0.01 88 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 89 1 -0.02 -0.01 -0.01 0.05 0.03 0.02 0.03 0.02 0.01 90 1 -0.02 -0.01 -0.01 0.05 0.03 0.02 0.03 0.02 0.01 91 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.01 92 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 93 1 0.00 -0.02 0.03 -0.00 0.04 -0.05 -0.00 0.02 -0.03 94 1 0.00 -0.02 0.03 -0.00 0.03 -0.05 -0.00 0.02 -0.03 95 6 -0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.00 96 1 -0.01 0.02 0.01 0.03 -0.04 -0.03 0.02 -0.02 -0.02 97 1 -0.02 0.02 0.01 0.04 -0.04 -0.03 0.02 -0.02 -0.02 98 1 -0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 99 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 -0.01 100 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.04 101 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.35 0.04 -0.15 102 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.01 103 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.15 -0.08 104 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.12 -0.06 105 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.08 -0.03 106 1 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.12 0.40 -0.11 107 1 -0.01 0.00 0.00 0.01 -0.00 0.01 0.42 -0.10 0.21 108 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.06 109 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.04 0.16 110 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.10 -0.07 111 1 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.12 0.17 0.23 94 95 96 A A A Frequencies -- 820.1280 824.5548 829.2521 Red. masses -- 1.9165 2.6920 1.3471 Frc consts -- 0.7595 1.0783 0.5458 IR Inten -- 3.1966 1.5332 3.9330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 2 1 -0.00 0.00 -0.00 -0.04 0.03 0.02 0.00 0.00 -0.00 3 8 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 4 3 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 0.00 0.00 0.03 0.01 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.01 -0.02 0.03 0.02 -0.00 0.00 0.00 7 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.01 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 11 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.02 0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.08 -0.03 17 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.21 -0.08 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.01 19 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.21 0.28 -0.11 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.10 -0.10 0.42 21 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 24 1 0.04 -0.01 0.08 0.04 -0.08 -0.02 -0.00 0.00 0.00 25 1 0.07 -0.05 -0.07 0.03 -0.06 0.01 -0.00 0.00 -0.00 26 6 -0.04 0.00 0.02 0.00 0.01 0.02 -0.00 -0.00 -0.00 27 6 -0.06 -0.02 -0.03 -0.00 0.03 -0.04 -0.00 -0.00 0.00 28 1 -0.16 -0.10 -0.03 0.03 0.04 -0.05 -0.00 -0.00 0.00 29 6 0.01 0.10 -0.03 0.03 0.00 0.03 -0.00 0.00 -0.00 30 1 -0.02 0.10 -0.06 0.07 0.01 0.08 -0.00 -0.00 -0.00 31 1 -0.01 0.09 -0.04 0.05 -0.01 0.06 -0.00 0.00 -0.00 32 6 0.02 -0.05 -0.01 -0.03 0.02 0.01 0.00 -0.00 -0.00 33 1 0.08 -0.11 -0.09 -0.01 0.04 0.02 -0.00 -0.00 -0.00 34 1 -0.03 -0.08 -0.09 -0.04 0.06 0.02 0.00 -0.00 -0.00 35 6 0.06 0.01 0.07 -0.03 -0.03 -0.01 0.00 0.00 0.00 36 1 0.04 -0.05 0.14 -0.03 -0.06 0.01 0.00 0.00 -0.00 37 6 -0.06 -0.05 -0.01 0.02 0.00 -0.03 -0.00 -0.00 0.00 38 1 -0.14 -0.09 -0.03 0.04 0.02 -0.05 -0.00 -0.00 0.00 39 1 -0.18 -0.11 0.01 0.05 0.03 -0.02 -0.00 -0.00 0.00 40 6 -0.02 0.09 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 41 1 -0.06 0.08 0.06 0.00 0.04 -0.02 0.00 -0.00 0.00 42 1 -0.05 0.12 0.06 0.00 -0.04 -0.02 -0.00 0.00 0.00 43 6 0.05 -0.05 0.04 -0.05 -0.00 0.01 0.00 -0.00 -0.00 44 1 0.01 -0.09 0.12 -0.06 -0.02 0.04 0.00 0.00 -0.00 45 1 0.06 -0.08 0.10 -0.05 -0.01 0.03 0.00 0.00 -0.00 46 6 0.06 0.03 -0.07 0.02 -0.01 0.02 -0.00 0.00 -0.00 47 1 0.04 0.01 -0.10 0.06 -0.02 0.07 -0.00 0.00 -0.00 48 6 0.03 0.00 -0.01 0.01 -0.05 -0.01 0.01 -0.00 -0.00 49 1 0.04 -0.01 0.00 -0.04 -0.04 0.13 0.01 -0.01 0.01 50 1 0.04 -0.01 0.00 0.17 0.02 0.01 0.02 0.00 -0.00 51 6 -0.00 0.02 -0.02 -0.00 -0.04 -0.09 -0.00 0.00 -0.01 52 1 -0.01 0.02 -0.02 -0.01 -0.20 -0.24 0.00 0.00 -0.01 53 6 0.00 -0.01 0.01 -0.05 -0.03 -0.02 -0.00 -0.00 0.00 54 6 -0.01 -0.00 0.00 0.08 -0.04 0.01 -0.00 0.00 -0.00 55 1 -0.04 0.02 -0.01 0.13 -0.05 -0.13 0.00 -0.00 0.01 56 1 -0.01 0.02 0.02 0.24 -0.03 -0.02 -0.01 -0.00 -0.01 57 6 -0.01 0.01 0.02 -0.06 0.14 -0.01 -0.00 0.00 0.01 58 1 -0.01 0.01 0.05 -0.06 0.15 -0.05 -0.00 0.01 0.01 59 1 -0.01 -0.00 0.06 -0.05 0.15 -0.08 0.00 -0.00 0.01 60 6 -0.00 -0.02 -0.01 -0.02 -0.01 0.14 -0.00 -0.01 -0.00 61 1 -0.01 -0.06 -0.00 -0.04 -0.15 0.19 0.00 -0.01 0.00 62 6 0.02 0.01 -0.02 0.01 -0.08 -0.08 0.00 0.00 -0.00 63 1 0.03 0.01 -0.02 -0.05 -0.24 -0.22 0.00 -0.00 -0.00 64 1 0.02 0.01 -0.02 -0.00 -0.16 -0.19 0.00 0.00 -0.01 65 6 -0.01 -0.02 -0.00 0.06 -0.06 0.10 -0.00 -0.00 -0.00 66 1 -0.02 -0.06 0.01 -0.02 -0.20 0.13 -0.00 -0.01 0.00 67 1 -0.02 -0.04 -0.00 0.04 -0.13 0.17 -0.00 -0.01 0.00 68 6 -0.01 0.00 0.01 -0.11 0.07 -0.01 -0.00 0.00 0.00 69 1 -0.04 0.02 -0.01 -0.18 -0.00 -0.00 -0.01 0.00 -0.00 70 1 -0.01 -0.02 -0.01 -0.22 0.06 0.01 -0.00 -0.00 -0.00 71 6 0.00 0.01 0.02 0.07 0.12 -0.00 0.00 0.01 0.00 72 1 0.00 0.01 0.06 0.09 0.13 -0.07 0.00 0.00 0.01 73 1 -0.00 0.02 -0.03 -0.02 0.02 0.03 -0.00 0.01 -0.00 74 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.07 -0.02 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.05 -0.04 76 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 77 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 79 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 80 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 81 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 82 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.13 -0.03 83 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.11 -0.03 0.03 84 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.46 -0.10 0.03 85 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.28 0.27 0.37 86 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 87 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 88 1 0.01 0.01 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 89 1 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 90 1 -0.04 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 91 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 92 1 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 93 1 0.00 -0.03 0.04 0.00 -0.01 0.02 -0.00 0.00 -0.00 94 1 0.00 -0.03 0.04 0.00 -0.01 0.02 -0.00 0.00 -0.00 95 6 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 96 1 -0.03 0.03 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 97 1 -0.03 0.03 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 98 1 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 99 8 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 100 6 0.01 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 101 1 0.30 0.04 -0.13 0.01 0.00 -0.00 0.00 0.00 -0.00 102 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 103 1 -0.06 0.13 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 104 1 0.02 -0.11 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 105 6 -0.02 -0.07 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 106 1 -0.11 0.34 -0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.00 107 1 0.36 -0.09 0.18 0.01 -0.00 0.01 0.01 -0.00 0.00 108 6 -0.01 -0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 109 1 0.01 -0.03 0.14 0.00 -0.00 0.01 -0.00 0.00 0.00 110 1 0.01 0.08 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 111 1 -0.10 0.15 0.20 -0.00 0.01 0.01 -0.00 0.00 0.00 97 98 99 A A A Frequencies -- 831.1462 870.9187 872.4541 Red. masses -- 2.8731 2.7851 1.7205 Frc consts -- 1.1694 1.2446 0.7716 IR Inten -- 11.4210 28.9340 12.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.01 -0.02 -0.13 0.19 0.00 0.00 -0.01 2 1 0.09 -0.08 0.04 -0.04 -0.14 0.21 0.00 0.01 -0.01 3 8 -0.01 0.05 0.01 0.00 0.03 -0.05 -0.00 -0.00 0.00 4 3 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 5 8 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.02 0.02 0.03 -0.00 0.06 -0.04 0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 0.07 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.06 0.05 10 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.08 0.15 -0.16 11 1 0.00 -0.00 0.00 0.02 -0.00 0.01 0.30 -0.04 0.05 12 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.03 0.09 -0.02 13 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.09 -0.27 -0.15 14 1 -0.00 0.00 -0.00 -0.02 0.03 0.01 -0.17 0.20 0.27 15 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 16 1 0.00 0.00 -0.00 -0.02 0.00 -0.02 0.02 0.01 -0.00 17 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 18 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 19 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 20 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 21 6 -0.02 0.03 -0.01 -0.09 0.01 -0.02 0.00 -0.00 0.00 22 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.00 23 6 -0.06 0.06 -0.05 -0.01 0.03 -0.05 0.00 -0.00 0.00 24 1 -0.13 0.25 -0.01 -0.04 0.04 -0.07 0.00 -0.00 0.00 25 1 -0.11 0.20 -0.12 -0.08 0.09 -0.02 0.00 -0.00 0.00 26 6 0.05 -0.11 -0.07 -0.00 -0.03 0.04 -0.00 0.00 -0.00 27 6 -0.01 -0.06 0.14 0.02 0.02 0.07 -0.00 -0.00 -0.00 28 1 -0.13 -0.06 0.21 0.03 0.10 0.14 -0.00 -0.00 -0.01 29 6 -0.07 -0.00 -0.04 -0.03 -0.06 -0.01 0.00 0.00 0.00 30 1 -0.17 -0.08 -0.21 -0.08 -0.05 -0.07 0.00 0.00 0.00 31 1 -0.08 0.06 -0.15 -0.01 -0.05 -0.00 0.00 0.00 -0.00 32 6 0.10 -0.04 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 33 1 0.07 -0.04 0.00 0.00 0.06 0.05 -0.00 -0.00 -0.00 34 1 0.13 -0.08 -0.01 -0.01 -0.07 -0.06 0.00 0.00 0.00 35 6 0.03 0.07 0.02 0.01 0.03 -0.05 -0.00 -0.00 0.00 36 1 0.01 0.13 -0.02 0.06 0.10 -0.17 -0.00 -0.00 0.01 37 6 -0.06 0.01 0.06 0.01 0.02 0.07 -0.00 -0.00 -0.00 38 1 -0.08 -0.06 0.16 0.00 0.01 0.08 -0.00 -0.00 -0.00 39 1 -0.11 -0.11 -0.02 0.06 0.04 0.05 -0.00 -0.00 -0.00 40 6 -0.06 -0.05 0.00 0.03 0.02 -0.04 -0.00 -0.00 0.00 41 1 -0.08 -0.12 0.10 0.10 -0.03 -0.07 -0.00 0.00 0.00 42 1 -0.10 0.07 0.13 0.04 0.05 -0.02 -0.00 -0.00 0.00 43 6 0.14 0.01 0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 44 1 0.21 -0.00 -0.08 0.04 0.09 -0.13 -0.00 -0.00 0.00 45 1 0.07 0.01 -0.07 0.01 0.00 -0.01 -0.00 -0.00 0.00 46 6 -0.02 0.07 -0.07 -0.03 -0.04 -0.02 0.00 0.00 0.00 47 1 -0.15 0.14 -0.18 -0.05 -0.14 -0.11 0.00 0.01 0.00 48 6 -0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 49 1 -0.06 0.01 0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 50 1 0.02 0.03 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 51 6 -0.00 -0.04 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 52 1 -0.01 -0.09 -0.06 0.04 -0.01 -0.02 -0.00 0.00 0.00 53 6 -0.02 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 54 6 0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 55 1 0.08 -0.03 -0.05 -0.03 0.02 0.02 0.00 -0.00 -0.00 56 1 0.09 -0.03 -0.04 0.02 0.00 0.01 -0.00 0.00 0.00 57 6 -0.01 0.04 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 58 1 -0.01 0.04 -0.06 -0.01 0.01 0.00 0.00 -0.00 -0.00 59 1 -0.01 0.05 -0.09 -0.01 0.01 0.03 -0.00 0.00 -0.00 60 6 0.00 0.01 0.05 -0.01 -0.02 -0.01 0.00 0.00 0.00 61 1 0.02 -0.00 0.07 -0.02 -0.05 0.00 0.00 0.00 -0.00 62 6 -0.02 -0.04 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 63 1 -0.03 -0.09 -0.06 0.03 0.00 -0.02 -0.00 0.00 0.00 64 1 -0.02 -0.06 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 65 6 0.03 -0.00 0.04 -0.01 -0.01 -0.00 0.00 0.00 -0.00 66 1 0.02 -0.01 0.04 -0.00 -0.04 0.01 0.00 0.00 -0.00 67 1 0.03 -0.00 0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.00 68 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 69 1 -0.02 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 70 1 -0.06 0.03 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 71 6 0.02 0.03 -0.02 -0.01 0.02 0.01 0.00 -0.00 -0.00 72 1 0.03 0.04 -0.09 -0.02 0.02 0.04 0.00 -0.00 -0.00 73 1 -0.02 -0.03 0.06 0.07 -0.13 0.12 -0.00 0.00 -0.00 74 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 75 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 76 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.09 -0.06 -0.06 77 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.12 -0.07 78 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.08 -0.21 -0.04 79 1 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.13 0.12 -0.15 80 1 0.00 -0.00 0.00 -0.02 0.02 0.01 -0.41 0.30 0.14 81 1 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.13 -0.33 0.13 82 1 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.04 0.05 0.01 83 1 0.00 0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.03 0.03 84 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 85 1 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.05 0.00 86 6 -0.05 -0.01 0.04 0.12 0.04 -0.09 -0.00 -0.00 0.00 87 6 0.02 0.02 0.04 -0.02 -0.04 -0.08 0.00 0.00 0.00 88 1 -0.02 -0.03 -0.05 0.11 0.10 0.17 -0.00 -0.00 -0.01 89 1 0.09 0.05 0.03 -0.21 -0.11 -0.06 0.01 0.00 0.00 90 1 0.08 0.06 0.03 -0.20 -0.13 -0.05 0.01 0.01 0.00 91 6 -0.03 0.03 -0.03 0.07 -0.05 0.05 -0.00 0.00 -0.00 92 1 0.04 -0.03 0.03 -0.11 0.11 -0.13 0.00 -0.00 0.00 93 1 -0.00 0.06 -0.09 -0.01 -0.15 0.19 0.00 0.01 -0.01 94 1 -0.00 0.06 -0.09 -0.00 -0.12 0.20 0.00 0.00 -0.01 95 6 0.01 -0.05 -0.01 -0.00 0.10 0.01 0.00 -0.00 -0.00 96 1 0.06 -0.07 -0.05 -0.14 0.14 0.13 0.01 -0.00 -0.00 97 1 0.07 -0.07 -0.05 -0.16 0.15 0.12 0.01 -0.01 -0.00 98 1 -0.01 0.05 0.01 0.05 -0.20 -0.05 -0.00 0.01 0.00 99 8 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 100 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 101 1 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 102 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 103 1 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 104 1 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.01 0.00 105 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 106 1 0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 107 1 -0.02 0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.00 -0.00 108 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 109 1 0.00 0.00 -0.01 -0.01 0.03 0.01 0.00 -0.01 -0.01 110 1 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 111 1 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 100 101 102 A A A Frequencies -- 876.4515 878.2001 896.6938 Red. masses -- 1.9778 2.1355 1.7334 Frc consts -- 0.8951 0.9704 0.8212 IR Inten -- 15.8200 15.4047 1.5881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 2 1 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.04 0.03 0.03 3 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.02 7 8 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 8 8 -0.01 -0.00 0.01 0.07 0.06 -0.11 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.00 -0.00 0.00 11 1 -0.01 -0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 13 1 0.00 0.01 0.01 -0.01 -0.04 -0.02 -0.00 0.00 0.00 14 1 0.01 -0.01 -0.00 -0.02 0.03 0.04 -0.00 0.00 -0.00 15 6 0.01 0.00 -0.01 -0.09 0.01 0.09 -0.00 0.00 -0.00 16 1 0.02 0.01 0.00 -0.31 -0.08 -0.08 0.01 0.00 -0.00 17 1 -0.01 0.01 -0.00 0.19 -0.09 -0.01 -0.01 0.00 -0.00 18 6 -0.00 -0.01 0.01 0.04 0.04 -0.10 0.00 -0.00 -0.00 19 1 0.00 -0.02 0.01 0.00 0.18 -0.10 0.01 -0.00 -0.00 20 1 0.01 -0.01 -0.00 -0.05 0.06 0.05 0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 24 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.02 0.04 25 1 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.01 -0.05 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 28 1 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 31 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 32 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 0.01 34 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.02 0.03 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 36 1 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.02 37 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 39 1 0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.02 40 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.02 41 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.06 -0.02 42 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.08 -0.01 43 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 44 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 46 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 47 1 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 48 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.07 49 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.07 0.05 50 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.06 0.07 51 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.03 -0.01 52 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.20 0.04 -0.05 53 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 -0.07 54 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.06 0.02 55 1 -0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.01 0.15 56 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.09 -0.07 -0.07 57 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.04 58 1 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.13 -0.06 59 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.08 -0.08 0.05 60 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.02 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.03 -0.02 62 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.13 -0.06 0.04 63 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.40 -0.03 0.17 64 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.20 0.27 -0.36 65 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.04 0.01 66 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.18 -0.06 0.12 67 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 -0.26 68 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.08 69 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.26 0.07 70 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.25 0.15 71 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 72 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.02 0.10 73 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.09 -0.08 0.05 74 6 0.01 0.00 -0.01 -0.08 0.00 0.14 0.00 -0.00 0.00 75 6 -0.00 0.01 -0.01 0.06 -0.09 0.06 -0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 77 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 78 1 0.00 0.01 0.01 0.01 -0.03 -0.00 -0.00 0.00 -0.00 79 1 0.00 -0.01 0.00 -0.02 0.01 -0.02 -0.00 -0.00 0.00 80 1 0.01 -0.01 -0.01 -0.06 0.04 0.02 0.00 -0.00 -0.00 81 1 -0.00 0.01 -0.00 0.02 -0.05 0.02 -0.00 0.00 -0.00 82 1 0.04 0.04 0.01 -0.41 -0.45 -0.06 0.01 -0.01 0.00 83 1 -0.02 -0.02 0.02 0.21 0.23 -0.29 -0.01 0.00 -0.00 84 1 0.01 -0.01 0.01 -0.07 0.08 -0.09 -0.01 0.01 -0.00 85 1 -0.00 0.03 -0.00 0.07 -0.30 0.04 -0.00 -0.00 0.00 86 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 88 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 89 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 90 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 91 6 0.00 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0.00 -0.04 -0.05 0.00 -0.00 0.00 110 1 -0.34 0.12 0.25 -0.04 0.01 0.03 0.00 -0.00 -0.00 111 1 -0.08 0.02 0.22 -0.01 0.01 0.02 0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 897.6397 900.8427 901.2835 Red. masses -- 1.6013 1.5945 1.5754 Frc consts -- 0.7602 0.7624 0.7540 IR Inten -- 1.0910 0.2131 0.1609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 2 1 0.01 -0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 -0.01 3 8 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 4 3 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.06 0.02 -0.01 0.04 0.08 -0.01 -0.10 -0.05 -0.00 24 1 0.03 0.07 0.13 -0.10 -0.05 -0.25 0.09 0.13 0.32 25 1 0.02 0.06 -0.14 -0.11 -0.01 0.25 0.13 0.04 -0.33 26 6 0.02 0.00 0.03 0.01 -0.01 0.04 -0.03 -0.02 0.01 27 6 -0.01 -0.02 -0.00 0.02 0.00 -0.01 0.02 0.01 -0.00 28 1 0.01 0.07 0.06 -0.08 0.02 0.06 0.03 0.04 0.02 29 6 0.04 -0.01 0.04 0.03 -0.02 -0.05 0.10 -0.05 -0.08 30 1 -0.00 0.02 0.00 -0.06 0.18 -0.02 -0.03 0.42 0.09 31 1 0.03 -0.02 0.05 -0.06 -0.15 0.09 -0.23 -0.37 0.15 32 6 -0.01 -0.01 -0.06 -0.04 -0.09 0.09 0.01 0.02 0.05 33 1 -0.15 -0.05 -0.00 0.42 0.02 -0.11 0.09 0.03 -0.00 34 1 0.10 -0.08 0.03 -0.38 0.16 -0.19 -0.06 0.07 -0.01 35 6 0.01 0.02 -0.02 0.01 -0.00 0.01 0.01 0.01 -0.02 36 1 0.06 -0.07 0.00 0.06 0.01 -0.07 -0.06 0.05 0.02 37 6 -0.07 0.06 0.00 -0.02 0.10 -0.00 -0.06 0.00 0.00 38 1 0.06 -0.06 0.31 0.06 -0.06 0.31 -0.05 -0.06 0.11 39 1 0.03 -0.17 -0.25 0.12 -0.12 -0.26 0.05 -0.04 -0.09 40 6 0.09 0.00 0.11 -0.00 0.01 -0.04 0.05 -0.00 -0.03 41 1 -0.03 0.42 -0.18 0.02 -0.09 0.03 0.04 0.02 -0.05 42 1 -0.21 -0.40 -0.09 0.08 0.10 -0.00 0.02 -0.02 -0.03 43 6 0.00 -0.06 -0.07 -0.01 -0.08 0.02 -0.00 0.07 0.06 44 1 -0.25 0.19 0.00 -0.14 0.07 0.04 0.27 -0.13 -0.09 45 1 0.29 0.02 0.12 0.15 -0.02 0.10 -0.33 -0.06 -0.07 46 6 -0.00 -0.01 -0.00 -0.03 0.00 -0.02 0.00 0.00 0.01 47 1 -0.04 -0.02 -0.06 0.03 -0.05 0.01 0.02 -0.11 -0.04 48 6 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 49 1 -0.00 0.00 -0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 50 1 -0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 53 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.01 56 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 57 6 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 58 1 0.00 -0.02 0.01 -0.00 0.04 0.00 0.00 -0.01 0.00 59 1 -0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.00 60 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 61 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 63 1 0.04 0.00 -0.02 -0.05 -0.01 0.02 0.00 0.00 0.00 64 1 -0.02 -0.03 0.04 0.02 0.04 -0.04 -0.00 -0.00 0.00 65 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 66 1 -0.03 0.01 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.00 67 1 0.01 0.00 0.04 -0.00 0.00 -0.02 0.00 -0.00 0.01 68 6 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 69 1 -0.01 0.04 -0.01 0.02 -0.04 0.01 0.00 0.00 0.00 70 1 0.01 -0.03 -0.02 -0.02 0.03 0.02 -0.00 0.00 0.00 71 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 72 1 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 73 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 74 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 81 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 83 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 84 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 85 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 86 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 87 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 88 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 89 1 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 90 1 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 92 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 93 1 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 94 1 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 95 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 96 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 97 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 98 1 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 0.00 99 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 100 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 101 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 102 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 103 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 104 1 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 106 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 107 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 108 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 110 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 111 1 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 901.8647 905.8849 906.7622 Red. masses -- 1.5825 2.7310 1.8910 Frc consts -- 0.7583 1.3204 0.9161 IR Inten -- 0.0522 46.5643 12.1384 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 1 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 3 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 5 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 -0.00 0.00 0.00 0.12 -0.05 -0.06 0.06 -0.03 -0.02 9 6 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 10 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 11 1 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.02 -0.00 12 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 15 6 -0.00 0.00 -0.00 0.02 -0.14 0.11 0.01 -0.07 0.05 16 1 0.00 0.00 -0.01 0.14 -0.11 0.32 0.11 -0.04 0.17 17 1 0.00 0.00 -0.00 -0.16 0.02 0.10 -0.12 0.02 0.05 18 6 0.00 -0.00 0.00 -0.12 0.18 -0.07 -0.05 0.10 -0.05 19 1 0.01 -0.00 -0.00 -0.15 0.10 -0.05 -0.02 0.06 -0.06 20 1 0.00 -0.00 0.00 -0.03 0.14 -0.12 0.01 0.07 -0.07 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 30 1 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 31 1 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 32 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 33 1 -0.02 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 34 1 0.02 -0.01 0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 39 1 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 41 1 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 42 1 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 45 1 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 48 6 0.03 0.08 0.07 -0.00 0.05 0.04 -0.00 -0.07 -0.05 49 1 0.23 0.04 -0.31 0.11 0.03 -0.18 -0.14 -0.03 0.22 50 1 -0.26 -0.25 0.10 -0.15 -0.15 0.07 0.18 0.18 -0.08 51 6 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.01 -0.02 -0.02 52 1 0.00 -0.05 -0.03 -0.01 -0.03 -0.03 0.03 0.04 0.04 53 6 0.02 0.03 0.02 -0.00 -0.01 -0.00 0.01 0.02 0.00 54 6 0.04 -0.01 -0.03 -0.02 -0.08 0.03 0.03 0.11 -0.04 55 1 0.05 -0.03 0.02 -0.15 0.07 -0.27 0.19 -0.09 0.35 56 1 -0.01 -0.03 -0.04 0.20 0.16 0.19 -0.24 -0.21 -0.25 57 6 -0.13 -0.03 -0.02 0.03 0.02 -0.03 -0.05 -0.02 0.04 58 1 -0.01 0.44 0.10 0.00 -0.11 -0.03 -0.01 0.15 0.04 59 1 0.31 -0.27 -0.06 -0.08 0.08 -0.03 0.10 -0.11 0.04 60 6 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.01 61 1 0.09 -0.01 0.03 0.00 0.05 -0.02 -0.00 -0.07 0.03 62 6 0.02 0.03 0.04 -0.01 0.03 0.01 0.02 -0.04 -0.02 63 1 -0.05 -0.03 0.00 0.07 0.04 0.00 -0.08 -0.05 -0.01 64 1 0.03 0.09 0.01 -0.03 -0.04 0.05 0.04 0.06 -0.06 65 6 0.08 -0.03 -0.04 -0.02 -0.04 0.02 0.03 0.05 -0.03 66 1 -0.28 -0.03 -0.15 0.02 -0.04 0.03 -0.04 0.04 -0.05 67 1 0.10 0.13 0.30 -0.01 -0.04 -0.02 0.03 0.06 0.04 68 6 -0.04 -0.04 -0.02 0.02 0.02 -0.07 -0.02 -0.03 0.09 69 1 -0.04 -0.06 -0.01 0.08 -0.23 0.07 -0.11 0.30 -0.09 70 1 -0.04 -0.02 0.00 -0.07 0.20 0.13 0.10 -0.27 -0.17 71 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.00 -0.01 0.02 72 1 -0.10 0.07 0.01 0.02 -0.02 0.05 -0.03 0.03 -0.06 73 1 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 74 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.03 -0.03 -0.01 75 6 0.00 -0.00 0.00 -0.05 0.06 0.00 -0.04 0.04 0.01 76 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 77 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 78 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 79 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 80 1 -0.00 0.00 -0.00 -0.05 0.00 -0.01 -0.03 0.00 -0.01 81 1 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 82 1 0.00 -0.00 0.00 0.01 0.16 0.02 0.07 0.04 0.03 83 1 -0.00 0.00 -0.00 -0.10 -0.10 0.12 -0.07 -0.04 0.05 84 1 0.00 0.00 -0.00 -0.09 -0.03 0.08 -0.07 0.03 0.02 85 1 0.00 0.00 -0.00 -0.11 -0.07 0.11 -0.08 -0.06 0.08 86 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 89 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 93 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 94 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 96 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 97 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 98 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 99 8 -0.00 0.00 -0.00 0.03 -0.02 0.01 0.02 -0.01 0.01 100 6 0.00 -0.00 0.00 -0.00 0.03 -0.05 -0.00 0.02 -0.03 101 1 -0.00 -0.00 0.00 0.02 0.01 -0.04 0.01 0.01 -0.02 102 6 0.00 0.00 -0.00 -0.02 -0.02 0.04 -0.01 -0.01 0.02 103 1 0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.02 0.01 -0.00 104 1 0.00 0.00 -0.00 -0.05 -0.06 0.04 -0.03 -0.03 0.02 105 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.01 -0.01 106 1 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.02 0.01 0.01 107 1 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.02 0.01 0.00 108 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 109 1 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.02 110 1 0.00 -0.00 -0.00 -0.03 0.01 0.03 -0.02 0.01 0.02 111 1 0.00 -0.00 0.00 -0.01 0.04 -0.03 -0.00 0.02 -0.02 109 110 111 A A A Frequencies -- 910.7360 912.7277 915.8712 Red. masses -- 3.1427 4.2094 2.6630 Frc consts -- 1.5358 2.0661 1.3161 IR Inten -- 13.2755 15.1376 6.4248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.00 2 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.06 -0.06 -0.06 3 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 4 3 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 5 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 6 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.10 0.05 0.05 7 8 -0.00 -0.01 -0.01 0.01 0.03 -0.01 -0.00 -0.00 0.00 8 8 -0.00 -0.00 0.00 0.04 -0.02 -0.02 -0.00 -0.00 0.01 9 6 0.10 -0.15 0.08 -0.05 0.01 -0.04 0.00 0.01 0.00 10 1 0.05 -0.14 -0.04 -0.04 0.03 -0.02 0.00 0.00 0.00 11 1 0.20 -0.42 -0.01 -0.06 0.04 -0.03 -0.00 0.02 0.00 12 6 -0.00 -0.09 -0.05 0.02 0.02 0.06 -0.00 0.00 -0.00 13 1 0.02 -0.07 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.00 14 1 0.13 -0.29 -0.03 -0.02 0.07 0.08 -0.00 0.01 -0.01 15 6 -0.00 0.00 -0.00 0.00 -0.05 0.04 -0.00 0.00 -0.00 16 1 -0.01 0.00 -0.01 0.04 -0.04 0.11 0.01 0.01 -0.00 17 1 0.00 -0.00 -0.00 -0.06 0.01 0.04 -0.01 0.00 -0.00 18 6 0.00 0.00 -0.01 -0.04 0.06 -0.03 0.01 0.00 -0.01 19 1 0.02 0.01 -0.01 -0.04 0.04 -0.02 0.03 0.01 -0.02 20 1 0.01 -0.00 -0.00 -0.00 0.05 -0.04 0.02 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 23 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 24 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.05 25 1 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.01 -0.02 26 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.03 0.00 29 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 30 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.00 31 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 32 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 0.03 -0.01 33 1 0.01 0.00 0.00 0.02 0.01 0.00 -0.09 0.02 0.02 34 1 -0.00 0.00 -0.00 -0.03 0.01 -0.01 0.01 -0.04 0.01 35 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 -0.01 36 1 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.06 -0.00 -0.03 37 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.02 38 1 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.01 0.01 -0.05 39 1 -0.00 0.00 0.01 -0.00 0.02 0.04 -0.02 0.03 0.07 40 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.03 0.01 41 1 0.00 -0.01 0.00 0.01 -0.04 0.02 0.03 0.04 -0.03 42 1 0.00 0.01 0.00 0.02 0.05 0.01 -0.04 0.02 0.02 43 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 44 1 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.03 -0.01 45 1 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.04 -0.01 0.02 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 47 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.05 -0.04 48 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.14 0.01 -0.07 49 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 -0.07 50 1 0.01 0.00 -0.00 0.01 0.01 -0.00 0.20 0.05 -0.06 51 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.08 -0.09 0.05 52 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.16 -0.17 -0.00 53 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.11 -0.01 0.06 54 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 55 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 0.08 56 1 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.06 0.01 0.04 57 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.02 -0.02 58 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.03 0.18 0.05 59 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.10 -0.07 -0.08 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.06 61 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.09 -0.02 -0.04 62 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.03 63 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.08 -0.06 0.00 64 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.06 0.01 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.06 0.09 66 1 0.02 -0.00 0.01 0.01 -0.00 0.01 0.34 0.01 0.23 67 1 -0.01 -0.01 -0.02 -0.00 0.00 -0.02 -0.08 -0.08 -0.34 68 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.09 -0.09 -0.06 69 1 0.01 -0.02 0.00 0.01 -0.01 -0.00 0.19 -0.23 0.04 70 1 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.14 -0.03 0.06 71 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.11 -0.03 72 1 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.09 0.17 -0.13 73 1 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.26 0.17 -0.08 74 6 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 75 6 -0.01 -0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 76 6 0.08 0.22 0.14 -0.03 -0.05 -0.04 -0.00 -0.01 -0.00 77 6 -0.18 0.09 -0.15 0.05 -0.02 0.03 0.00 -0.00 0.00 78 1 0.18 0.14 0.19 -0.02 -0.05 -0.02 -0.01 -0.00 -0.01 79 1 0.06 0.25 0.13 -0.04 -0.06 -0.05 -0.00 -0.01 -0.00 80 1 -0.41 -0.01 -0.25 0.05 -0.03 0.02 0.01 0.01 0.01 81 1 -0.12 -0.03 -0.03 0.05 -0.03 0.03 0.00 0.00 -0.00 82 1 0.01 -0.02 0.00 0.02 0.04 0.01 0.03 -0.03 0.01 83 1 0.01 0.00 -0.00 -0.03 -0.03 0.03 0.00 0.00 -0.00 84 1 0.00 0.00 0.00 -0.04 -0.00 0.02 -0.01 0.02 -0.00 85 1 -0.01 0.00 0.01 -0.04 -0.04 0.05 -0.02 -0.00 0.01 86 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 87 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 89 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 90 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.01 91 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 92 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 93 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 94 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 95 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 96 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.02 97 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 99 8 -0.02 0.02 -0.02 -0.11 0.11 -0.07 0.00 -0.00 0.00 100 6 -0.01 -0.03 0.06 -0.10 -0.11 0.28 0.00 0.00 -0.01 101 1 -0.02 0.00 0.04 -0.15 0.06 0.19 0.01 -0.00 -0.01 102 6 0.02 0.01 -0.04 0.07 0.08 -0.18 -0.00 -0.00 0.01 103 1 0.04 -0.04 0.00 0.17 -0.11 0.01 -0.01 0.00 -0.00 104 1 0.06 0.06 -0.04 0.18 0.35 -0.14 -0.01 -0.01 0.01 105 6 0.02 -0.02 0.02 0.12 -0.15 0.13 -0.00 0.01 -0.00 106 1 0.03 -0.02 0.01 0.13 -0.10 0.10 -0.00 0.00 -0.00 107 1 0.06 -0.03 -0.03 0.32 -0.18 -0.03 -0.01 0.01 0.00 108 6 -0.01 0.01 -0.02 0.02 0.03 -0.15 0.00 -0.00 0.00 109 1 -0.00 0.04 -0.01 0.01 0.12 -0.18 -0.00 -0.01 0.00 110 1 0.02 -0.01 -0.02 0.10 -0.06 -0.12 -0.01 0.00 0.01 111 1 -0.03 -0.01 0.05 -0.20 0.01 0.25 0.00 0.00 -0.01 112 113 114 A A A Frequencies -- 921.8281 922.3477 930.9724 Red. masses -- 2.4526 2.1911 2.3352 Frc consts -- 1.2280 1.0983 1.1924 IR Inten -- 56.2610 31.3289 11.1317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.03 -0.04 -0.01 2 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.04 -0.06 0.02 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 4 3 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.01 0.03 -0.01 0.01 0.04 -0.01 -0.00 0.01 -0.00 8 8 0.01 -0.01 0.00 0.02 0.02 -0.08 -0.00 0.02 -0.05 9 6 -0.03 -0.02 -0.02 -0.03 -0.03 -0.03 -0.00 -0.01 -0.00 10 1 -0.02 0.00 -0.02 -0.03 -0.01 -0.03 -0.00 -0.00 -0.00 11 1 -0.02 -0.04 -0.03 -0.02 -0.07 -0.04 0.00 -0.02 -0.00 12 6 0.02 -0.00 0.04 0.02 -0.01 0.04 0.00 0.00 0.01 13 1 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.00 0.00 0.01 14 1 0.01 -0.00 0.06 0.03 -0.03 0.08 0.00 0.00 0.00 15 6 0.01 -0.01 0.00 0.02 -0.02 0.07 0.17 -0.00 0.04 16 1 0.06 0.01 0.01 -0.09 -0.07 0.07 0.25 0.06 -0.15 17 1 -0.01 0.00 0.01 0.10 -0.00 0.01 0.34 -0.02 -0.04 18 6 0.01 0.02 -0.03 -0.10 -0.02 0.14 0.04 -0.00 0.03 19 1 0.06 0.03 -0.05 -0.37 -0.13 0.23 -0.06 -0.13 0.07 20 1 0.04 0.01 -0.02 -0.22 0.05 -0.03 0.05 0.03 -0.16 21 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 23 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 25 1 -0.01 0.01 0.01 0.00 -0.00 0.00 0.02 -0.03 0.00 26 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.03 27 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.01 28 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.05 0.03 0.02 29 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 30 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 31 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.04 0.04 32 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.03 0.00 33 1 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.03 34 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 35 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.01 36 1 -0.02 0.01 0.00 0.01 0.00 -0.01 0.08 -0.00 -0.05 37 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 38 1 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.06 39 1 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.03 0.03 0.08 40 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.04 0.00 41 1 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.04 0.01 -0.02 42 1 0.01 0.01 0.00 -0.00 0.01 0.00 -0.02 0.06 0.02 43 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 44 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 45 1 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.02 0.03 46 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.01 47 1 0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.06 -0.04 -0.06 48 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 49 1 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.00 -0.01 0.01 50 1 -0.00 -0.00 0.00 0.04 0.03 -0.01 -0.01 -0.00 0.00 51 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.01 52 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 53 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 54 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 55 1 -0.01 0.01 -0.00 0.02 -0.01 0.05 0.01 -0.01 -0.01 56 1 0.01 0.01 0.01 -0.04 -0.03 -0.03 -0.03 -0.00 -0.01 57 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.00 0.04 0.01 0.00 -0.01 0.00 59 1 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 60 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 61 1 -0.01 -0.01 -0.00 0.01 -0.01 0.01 0.02 0.02 0.01 62 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 63 1 0.02 0.00 -0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.02 64 1 -0.01 -0.01 0.01 0.01 0.03 -0.02 0.01 0.02 -0.03 65 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 66 1 0.00 -0.00 0.00 0.02 0.01 0.01 -0.02 0.01 -0.02 67 1 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.03 68 6 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.00 69 1 0.00 -0.01 -0.00 0.00 0.03 -0.01 -0.01 0.02 0.00 70 1 0.00 -0.00 0.00 0.01 -0.04 -0.02 -0.02 0.01 -0.00 71 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 72 1 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.02 -0.02 -0.01 73 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.04 0.04 74 6 -0.00 -0.03 0.02 -0.05 0.10 -0.07 -0.15 -0.13 0.08 75 6 -0.04 0.03 0.01 0.16 -0.08 -0.05 -0.08 0.09 -0.04 76 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 77 6 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 78 1 0.02 -0.02 0.02 0.04 -0.03 0.03 0.01 0.00 0.01 79 1 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 80 1 -0.02 -0.03 -0.03 -0.05 -0.04 -0.05 -0.01 -0.02 -0.02 81 1 0.02 -0.02 0.02 0.01 -0.02 0.02 0.00 -0.00 0.00 82 1 0.03 -0.10 0.02 -0.36 0.49 -0.10 -0.38 -0.10 0.01 83 1 -0.00 -0.01 -0.00 -0.03 -0.03 0.07 0.05 -0.19 0.04 84 1 -0.01 0.05 -0.01 -0.01 -0.23 0.07 -0.01 -0.01 0.05 85 1 -0.06 0.03 0.04 0.24 -0.03 -0.21 -0.01 0.48 -0.22 86 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 87 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 88 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.04 -0.04 89 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 90 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.06 0.03 0.03 91 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 92 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.04 -0.06 0.05 93 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.03 -0.05 94 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.01 -0.02 95 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 96 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.01 97 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 98 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 99 8 -0.11 0.04 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.01 100 6 0.14 -0.10 0.06 0.02 -0.01 0.01 0.01 0.01 -0.01 101 1 0.04 -0.19 0.12 0.01 -0.03 0.01 -0.02 -0.01 0.01 102 6 0.10 0.00 -0.08 0.01 -0.00 -0.01 -0.01 0.04 -0.00 103 1 0.08 -0.04 -0.00 0.01 -0.01 -0.00 -0.04 0.07 -0.00 104 1 0.28 -0.06 -0.18 0.04 -0.02 -0.02 -0.06 0.04 0.02 105 6 -0.08 0.12 -0.08 -0.01 0.02 -0.01 -0.01 -0.01 0.02 106 1 0.08 -0.03 -0.25 0.01 -0.00 -0.04 0.00 0.00 0.00 107 1 -0.15 0.12 -0.17 -0.02 0.02 -0.03 -0.04 -0.00 0.11 108 6 -0.08 -0.01 0.12 -0.01 0.00 0.02 0.03 -0.03 -0.02 109 1 0.05 -0.16 0.52 0.00 -0.01 0.08 0.04 -0.11 -0.01 110 1 0.11 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.03 111 1 0.30 -0.32 -0.03 0.04 -0.04 -0.01 0.02 -0.02 -0.03 115 116 117 A A A Frequencies -- 931.4461 932.4103 933.6519 Red. masses -- 2.5987 2.2646 1.8240 Frc consts -- 1.3284 1.1600 0.9368 IR Inten -- 23.6806 42.6141 2.0579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 0.02 0.03 -0.04 -0.01 -0.01 0.01 0.00 2 1 -0.08 0.13 -0.05 0.03 -0.06 0.03 -0.01 0.01 -0.01 3 8 0.03 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 4 3 0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 5 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.03 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 7 8 0.01 0.03 0.00 -0.01 -0.05 0.01 0.00 0.01 -0.00 8 8 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 9 6 -0.03 -0.01 -0.03 0.04 0.03 0.03 -0.01 -0.00 -0.01 10 1 -0.03 0.00 -0.01 0.03 0.01 0.02 -0.01 -0.00 -0.00 11 1 -0.03 -0.02 -0.03 0.04 0.05 0.04 -0.01 -0.01 -0.01 12 6 0.02 -0.02 0.02 -0.03 0.01 -0.05 0.00 -0.00 0.01 13 1 0.01 -0.02 0.01 0.00 0.02 -0.02 0.00 -0.00 0.00 14 1 0.04 -0.07 0.04 -0.02 0.03 -0.09 0.01 -0.01 0.01 15 6 0.04 0.00 0.01 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 16 1 0.06 0.02 -0.04 -0.08 -0.03 0.08 -0.01 -0.00 0.00 17 1 0.08 -0.00 -0.01 -0.13 0.01 0.02 -0.02 0.00 0.00 18 6 0.01 -0.01 0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 19 1 -0.01 -0.03 0.02 -0.00 0.05 -0.02 0.01 0.01 -0.01 20 1 0.01 0.00 -0.03 -0.03 0.00 0.05 0.00 -0.00 0.01 21 6 -0.03 -0.04 0.03 0.02 0.02 -0.01 -0.01 -0.00 0.00 22 6 -0.04 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.00 0.00 23 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.00 0.00 -0.00 25 1 -0.05 0.07 -0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 26 6 0.00 -0.03 -0.08 -0.00 0.01 0.03 -0.00 -0.00 -0.01 27 6 0.04 -0.03 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.00 28 1 0.11 -0.08 -0.05 -0.05 0.04 0.03 0.02 -0.01 -0.01 29 6 -0.03 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 30 1 0.04 -0.06 0.03 -0.02 0.02 -0.01 0.01 -0.01 0.00 31 1 -0.03 0.09 -0.10 0.02 -0.04 0.04 -0.01 0.01 -0.02 32 6 0.10 -0.07 -0.01 -0.04 0.03 0.00 0.01 -0.01 -0.00 33 1 0.14 -0.11 -0.07 -0.05 0.05 0.03 0.02 -0.02 -0.01 34 1 0.06 0.03 0.01 -0.03 -0.02 -0.01 0.01 0.01 0.00 35 6 -0.09 -0.00 0.03 0.04 0.00 -0.01 -0.01 -0.00 0.01 36 1 -0.18 0.01 0.13 0.08 -0.00 -0.06 -0.03 -0.00 0.02 37 6 -0.03 0.05 -0.05 0.02 -0.02 0.02 -0.00 0.01 -0.01 38 1 -0.00 -0.05 0.14 0.00 0.02 -0.07 -0.00 -0.01 0.02 39 1 0.06 -0.07 -0.19 -0.03 0.03 0.09 0.01 -0.01 -0.03 40 6 0.02 -0.09 -0.00 -0.01 0.04 0.00 0.00 -0.01 -0.00 41 1 -0.09 -0.03 0.06 0.04 0.01 -0.02 -0.01 -0.00 0.01 42 1 0.04 -0.13 -0.06 -0.02 0.06 0.03 0.01 -0.02 -0.01 43 6 -0.05 0.04 0.01 0.02 -0.02 -0.00 -0.01 0.00 0.00 44 1 0.01 -0.05 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 45 1 -0.10 0.05 -0.07 0.04 -0.03 0.03 -0.01 0.01 -0.01 46 6 0.06 0.06 0.03 -0.03 -0.03 -0.01 0.01 0.01 0.01 47 1 0.13 0.09 0.14 -0.06 -0.04 -0.06 0.02 0.01 0.02 48 6 0.03 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 49 1 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 50 1 0.04 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.00 51 6 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 52 1 -0.02 -0.03 0.00 0.02 0.01 -0.01 -0.02 0.00 0.01 53 6 0.03 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 54 6 0.03 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 55 1 0.00 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 56 1 0.03 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 57 6 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 58 1 -0.01 0.04 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.01 59 1 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 60 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.00 61 1 -0.02 -0.03 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 62 6 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 63 1 0.05 0.01 -0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 64 1 -0.02 -0.02 0.04 0.01 0.01 -0.01 -0.00 -0.00 -0.00 65 6 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 66 1 0.06 -0.00 0.04 -0.03 -0.00 -0.02 0.00 0.00 0.00 67 1 -0.02 -0.00 -0.07 0.01 0.01 0.03 -0.00 -0.01 0.00 68 6 0.03 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 69 1 0.03 -0.03 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 70 1 0.03 -0.04 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 71 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 72 1 -0.04 0.05 0.01 0.01 -0.02 0.01 0.01 0.00 -0.01 73 1 -0.08 0.11 -0.10 0.04 -0.06 0.05 -0.01 0.02 -0.02 74 6 -0.04 -0.03 0.02 0.05 0.05 -0.03 0.01 0.00 -0.00 75 6 -0.01 0.02 -0.01 0.03 -0.03 0.01 0.00 -0.00 0.00 76 6 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 77 6 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 78 1 0.05 -0.03 0.04 -0.03 0.03 -0.02 0.01 -0.01 0.01 79 1 0.02 -0.03 0.02 0.00 0.02 0.00 0.00 -0.00 0.00 80 1 -0.04 0.01 -0.01 0.03 0.04 0.03 -0.01 -0.00 -0.00 81 1 0.01 0.00 0.03 -0.02 0.02 -0.02 0.00 -0.00 0.01 82 1 -0.10 -0.03 -0.00 0.11 0.07 -0.01 0.02 -0.00 0.00 83 1 0.01 -0.04 0.00 -0.03 0.07 -0.01 -0.00 0.01 -0.00 84 1 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 85 1 0.00 0.11 -0.06 0.01 -0.19 0.08 -0.00 -0.02 0.01 86 6 0.04 -0.02 -0.03 -0.02 0.01 0.02 -0.09 0.09 -0.09 87 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.02 0.10 -0.01 88 1 0.07 0.09 0.10 -0.04 -0.05 -0.05 0.19 -0.00 0.18 89 1 -0.05 0.01 0.03 0.02 -0.01 -0.02 -0.23 -0.25 -0.15 90 1 -0.12 -0.07 -0.04 0.06 0.03 0.02 0.22 0.07 0.26 91 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.08 0.14 92 1 -0.07 0.10 -0.09 0.03 -0.05 0.04 0.21 -0.28 0.34 93 1 0.00 -0.07 0.12 -0.01 0.04 -0.06 0.09 0.05 -0.07 94 1 -0.04 0.01 0.04 0.02 -0.01 -0.01 0.11 -0.03 -0.05 95 6 -0.01 0.04 0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.10 96 1 -0.03 0.05 0.03 0.01 -0.02 -0.01 0.12 -0.29 0.01 97 1 -0.04 0.05 0.03 0.02 -0.03 -0.01 -0.14 0.24 0.20 98 1 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.16 -0.27 0.00 99 8 -0.03 -0.02 0.03 -0.08 -0.01 0.04 0.00 -0.00 0.00 100 6 0.02 0.03 -0.03 0.07 0.01 -0.02 -0.00 0.00 -0.00 101 1 -0.06 -0.02 0.02 -0.08 -0.09 0.07 -0.00 0.00 -0.00 102 6 -0.02 0.11 -0.01 -0.00 0.16 -0.04 -0.00 -0.00 0.00 103 1 -0.11 0.18 -0.01 -0.14 0.26 -0.02 -0.00 0.00 0.00 104 1 -0.17 0.12 0.06 -0.16 0.16 0.03 -0.00 -0.00 0.00 105 6 -0.01 -0.03 0.05 -0.04 -0.01 0.04 0.00 -0.00 0.00 106 1 0.00 0.01 0.00 0.03 0.00 -0.07 -0.00 0.00 0.00 107 1 -0.11 -0.01 0.29 -0.20 0.02 0.35 0.00 -0.00 0.00 108 6 0.08 -0.08 -0.06 0.09 -0.12 -0.06 0.00 0.00 -0.00 109 1 0.10 -0.27 -0.02 0.17 -0.46 0.11 -0.00 0.00 -0.00 110 1 -0.01 0.00 -0.08 0.02 -0.00 -0.12 -0.00 0.00 -0.00 111 1 0.07 -0.04 -0.08 0.17 -0.15 -0.12 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 934.3690 935.6507 936.8446 Red. masses -- 1.8308 3.1346 2.2197 Frc consts -- 0.9417 1.6168 1.1478 IR Inten -- 3.9759 47.4646 3.6550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.02 -0.03 -0.01 -0.03 0.04 -0.00 2 1 0.02 -0.02 -0.00 0.04 -0.05 0.02 0.12 -0.06 -0.08 3 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 4 3 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 6 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.03 0.01 7 8 -0.01 -0.02 0.00 0.05 0.19 -0.04 -0.00 -0.01 0.00 8 8 0.00 -0.00 -0.00 -0.02 -0.00 0.04 0.00 -0.00 -0.00 9 6 0.02 0.01 0.01 -0.17 -0.12 -0.12 0.01 0.00 0.01 10 1 0.01 0.00 0.01 -0.15 -0.01 -0.13 0.01 0.00 0.00 11 1 0.01 0.02 0.02 -0.11 -0.27 -0.17 0.02 0.00 0.01 12 6 -0.01 0.01 -0.02 0.10 -0.04 0.19 -0.01 0.01 -0.01 13 1 -0.00 0.01 -0.01 0.00 -0.04 0.09 -0.00 0.01 -0.00 14 1 -0.02 0.02 -0.03 0.13 -0.17 0.33 -0.01 0.02 -0.02 15 6 0.00 -0.00 0.00 -0.04 0.02 -0.03 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.00 -0.00 0.01 17 1 0.00 0.00 0.00 -0.08 0.00 -0.00 -0.01 0.00 0.00 18 6 -0.00 0.00 0.00 0.03 -0.02 -0.03 -0.00 0.00 -0.00 19 1 -0.01 -0.00 0.00 0.11 0.05 -0.06 -0.00 0.01 -0.00 20 1 -0.00 0.00 -0.01 0.05 -0.04 0.06 -0.01 0.00 0.00 21 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.03 0.02 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.02 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 24 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.04 -0.03 25 1 0.01 -0.01 0.00 0.02 -0.03 -0.01 -0.01 0.01 -0.01 26 6 0.00 0.00 0.01 0.00 0.01 0.03 -0.00 -0.02 0.01 27 6 -0.01 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.01 0.02 28 1 -0.01 0.01 0.01 -0.04 0.04 0.03 0.03 0.03 0.03 29 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 30 1 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.05 -0.00 31 1 0.01 -0.01 0.01 0.02 -0.03 0.04 0.01 0.02 -0.02 32 6 -0.01 0.01 0.00 -0.03 0.03 0.00 0.02 -0.01 -0.01 33 1 -0.02 0.02 0.01 -0.05 0.05 0.03 0.01 0.01 0.02 34 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 -0.04 -0.02 35 6 0.01 0.00 -0.01 0.03 0.00 -0.02 -0.01 0.01 -0.01 36 1 0.03 0.00 -0.02 0.07 0.00 -0.06 -0.02 0.04 -0.03 37 6 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.00 -0.00 0.01 38 1 -0.00 0.01 -0.02 0.00 0.02 -0.04 -0.03 -0.01 0.01 39 1 -0.01 0.01 0.03 -0.02 0.02 0.07 0.00 0.01 0.01 40 6 -0.00 0.01 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 41 1 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.01 -0.01 0.02 42 1 -0.01 0.02 0.01 -0.02 0.05 0.03 -0.01 0.02 0.02 43 6 0.01 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 0.01 44 1 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.01 45 1 0.01 -0.01 0.01 0.03 -0.03 0.03 -0.04 -0.01 0.01 46 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.01 -0.00 -0.01 47 1 -0.02 -0.02 -0.02 -0.05 -0.04 -0.06 0.03 -0.04 -0.02 48 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 -0.02 49 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.18 -0.07 0.03 50 1 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.10 -0.05 0.01 51 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.08 0.04 0.00 52 1 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.29 0.08 0.08 53 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.07 0.06 54 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.03 -0.05 55 1 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.13 -0.09 -0.07 56 1 -0.02 0.00 -0.00 -0.02 0.01 0.00 -0.26 0.04 0.01 57 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.03 -0.07 0.01 58 1 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.07 0.16 59 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.05 -0.06 60 6 0.01 0.01 0.00 0.01 0.01 0.00 0.06 0.10 -0.00 61 1 0.01 0.02 -0.00 0.02 0.04 -0.00 0.19 0.31 -0.05 62 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.07 0.07 63 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.20 -0.06 0.12 64 1 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.03 -0.11 65 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.03 0.04 66 1 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.03 0.06 0.00 67 1 0.00 -0.01 0.01 0.00 -0.02 0.03 -0.02 -0.20 0.09 68 6 -0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.09 0.08 -0.02 69 1 -0.00 0.01 0.00 -0.01 0.01 0.01 0.05 0.04 0.05 70 1 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.28 0.06 0.01 71 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.03 -0.09 72 1 0.02 -0.01 -0.02 0.04 -0.03 -0.02 0.22 -0.08 -0.27 73 1 0.01 -0.00 0.00 0.03 -0.03 0.03 -0.01 0.15 -0.13 74 6 -0.00 -0.00 -0.00 0.04 0.01 0.00 0.00 0.00 -0.00 75 6 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 -0.00 0.00 76 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 77 6 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 -0.00 78 1 -0.02 0.02 -0.02 0.22 -0.14 0.17 -0.01 0.01 -0.01 79 1 -0.00 0.01 -0.00 -0.03 -0.06 -0.01 -0.01 0.01 -0.01 80 1 0.02 0.01 0.01 -0.22 -0.18 -0.20 0.01 -0.00 0.00 81 1 -0.01 0.00 -0.01 0.08 -0.08 0.13 -0.00 -0.00 -0.01 82 1 -0.01 0.01 -0.00 0.18 -0.11 0.02 0.00 0.01 -0.00 83 1 -0.00 -0.00 0.00 0.01 0.05 -0.03 -0.01 0.00 0.00 84 1 -0.00 -0.01 0.00 0.03 0.07 -0.04 -0.00 -0.00 0.00 85 1 0.00 0.00 -0.00 -0.05 -0.07 0.08 0.00 -0.01 0.01 86 6 -0.04 -0.12 -0.09 -0.01 -0.02 0.00 0.03 0.01 -0.00 87 6 0.14 0.04 0.04 0.01 0.00 0.01 -0.01 -0.01 -0.02 88 1 0.23 0.27 0.27 0.00 0.01 0.00 0.01 0.01 0.01 89 1 0.00 0.12 0.15 0.02 0.03 0.02 -0.03 -0.02 -0.01 90 1 -0.18 -0.08 -0.03 -0.01 0.00 -0.01 -0.04 -0.02 -0.02 91 6 -0.02 -0.07 -0.03 -0.01 -0.00 -0.01 0.02 0.01 -0.00 92 1 0.05 0.07 0.12 0.01 0.00 0.02 -0.05 0.05 -0.07 93 1 0.16 -0.12 0.31 0.02 -0.00 0.02 -0.02 -0.02 0.02 94 1 -0.11 0.29 -0.24 -0.01 0.04 -0.04 -0.00 -0.04 0.06 95 6 -0.11 0.07 0.03 -0.01 0.00 0.01 0.01 0.01 -0.00 96 1 0.19 -0.17 -0.11 0.03 -0.02 -0.02 -0.05 0.06 0.04 97 1 0.04 0.22 0.08 0.02 0.00 -0.01 -0.03 -0.01 0.01 98 1 -0.08 0.37 0.20 -0.02 0.07 0.03 0.01 -0.07 -0.03 99 8 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 100 6 0.00 -0.00 0.00 0.00 0.03 -0.04 0.00 -0.00 0.00 101 1 0.00 -0.01 0.00 -0.03 0.02 -0.02 -0.00 -0.00 0.00 102 6 0.00 0.00 -0.00 -0.03 0.02 0.04 0.00 0.00 -0.00 103 1 0.00 -0.00 -0.00 -0.07 0.08 -0.01 0.00 0.00 -0.00 104 1 0.01 0.00 -0.01 -0.11 -0.01 0.06 0.00 0.01 -0.00 105 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 106 1 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 107 1 -0.00 0.00 -0.01 -0.06 -0.00 0.14 -0.00 0.00 0.00 108 6 -0.00 -0.00 0.00 0.03 -0.03 -0.03 0.00 -0.00 -0.00 109 1 0.00 -0.01 0.01 0.02 -0.05 -0.05 0.00 -0.01 0.01 110 1 0.00 -0.00 -0.00 -0.02 0.02 -0.04 0.00 -0.00 -0.00 111 1 0.01 -0.01 0.00 0.00 0.03 -0.07 0.01 -0.01 0.00 121 122 123 A A A Frequencies -- 940.0815 947.2384 950.9227 Red. masses -- 2.2184 2.0726 2.1345 Frc consts -- 1.1551 1.0957 1.1372 IR Inten -- 6.1664 0.7557 0.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 2 1 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.05 0.05 0.02 3 8 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.06 0.04 0.02 7 8 0.04 -0.01 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.09 0.06 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.24 0.28 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.04 -0.15 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.09 -0.23 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.14 -0.35 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.01 -0.02 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 0.03 0.01 -0.02 0.01 0.00 -0.01 23 6 0.00 -0.00 -0.00 0.04 0.02 -0.00 0.01 -0.01 -0.01 24 1 0.01 -0.01 -0.00 0.08 -0.20 -0.08 0.02 -0.03 -0.01 25 1 0.01 -0.01 -0.00 -0.13 0.14 0.08 0.01 -0.02 0.00 26 6 0.00 -0.00 0.01 -0.06 -0.04 0.01 0.00 -0.00 0.00 27 6 -0.00 0.01 0.00 0.10 0.08 -0.00 -0.00 0.01 0.00 28 1 -0.01 0.01 0.01 0.32 0.23 0.00 0.00 0.03 0.02 29 6 0.00 -0.00 0.00 -0.04 -0.10 -0.01 0.00 -0.01 0.01 30 1 -0.00 0.00 -0.00 -0.03 -0.09 0.01 0.00 -0.01 0.01 31 1 0.01 -0.01 0.01 -0.10 -0.07 -0.12 0.02 -0.01 0.03 32 6 -0.01 0.01 0.00 0.06 -0.05 -0.05 0.01 0.00 -0.00 33 1 -0.01 0.02 0.01 0.00 -0.06 -0.02 -0.01 0.02 0.02 34 1 -0.00 -0.01 -0.00 0.07 -0.24 -0.15 0.02 -0.02 -0.00 35 6 0.01 0.00 -0.01 -0.01 0.11 -0.01 -0.00 0.01 -0.02 36 1 0.02 0.00 -0.02 -0.12 0.31 -0.07 0.01 0.03 -0.04 37 6 0.00 -0.00 0.01 -0.05 -0.04 0.00 -0.01 0.01 0.01 38 1 -0.00 0.01 -0.01 -0.28 -0.17 -0.02 -0.01 -0.01 0.03 39 1 -0.00 0.01 0.02 -0.01 0.01 0.03 0.00 -0.01 -0.00 40 6 -0.00 0.01 -0.00 -0.02 0.09 0.05 -0.01 0.00 0.00 41 1 0.01 -0.00 -0.00 -0.18 0.17 0.15 -0.01 -0.01 0.01 42 1 -0.01 0.02 0.01 -0.06 0.06 0.04 -0.03 0.02 0.03 43 6 0.00 -0.00 0.00 -0.10 -0.00 0.02 -0.00 -0.01 0.01 44 1 0.00 0.00 -0.00 -0.08 0.02 -0.01 -0.00 -0.00 0.01 45 1 0.00 -0.01 0.01 -0.10 -0.08 0.14 -0.01 -0.03 0.04 46 6 -0.01 -0.01 -0.01 0.08 -0.07 0.00 0.00 -0.00 -0.01 47 1 -0.02 -0.01 -0.02 0.21 -0.26 0.04 -0.01 -0.02 -0.04 48 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.05 0.04 0.02 49 1 0.01 -0.00 0.00 -0.03 0.01 -0.01 0.22 -0.07 -0.02 50 1 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.15 0.01 -0.04 51 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.07 0.10 52 1 -0.00 0.01 0.00 0.03 -0.02 -0.02 0.04 0.27 0.28 53 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.03 54 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.14 -0.00 0.02 55 1 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.32 -0.11 -0.05 56 1 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.13 -0.07 -0.04 57 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.08 -0.05 58 1 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.05 0.04 -0.19 59 1 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.07 -0.12 -0.03 60 6 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.08 0.07 -0.03 61 1 0.01 0.01 -0.00 -0.00 -0.04 0.02 -0.25 0.18 -0.13 62 6 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.03 -0.06 63 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.06 -0.01 -0.06 64 1 0.00 0.00 -0.01 0.01 0.02 0.01 -0.07 -0.29 -0.18 65 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.03 -0.05 66 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.03 -0.00 67 1 0.00 -0.01 0.01 0.01 0.03 -0.00 -0.12 -0.16 -0.10 68 6 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.04 -0.01 0.02 69 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.24 -0.02 -0.05 70 1 -0.01 0.00 -0.00 0.03 0.00 0.00 -0.03 -0.06 -0.03 71 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.06 0.02 0.08 72 1 0.01 -0.01 -0.01 -0.03 0.00 0.02 0.17 -0.07 0.22 73 1 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.07 0.03 0.03 74 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 75 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 0.04 -0.07 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 -0.08 0.17 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.07 -0.09 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 79 1 0.32 -0.21 0.21 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 1 -0.01 0.45 0.31 -0.00 -0.00 -0.00 0.00 -0.00 0.00 81 1 -0.07 0.12 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 82 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 83 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 84 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 86 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.00 87 6 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 88 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 -0.01 -0.01 -0.01 89 1 0.00 0.00 0.00 0.05 0.02 0.01 0.01 0.01 0.00 90 1 0.00 0.00 -0.00 0.04 0.03 0.01 0.01 0.01 0.00 91 6 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 92 1 0.00 -0.00 0.00 0.04 -0.04 0.05 0.01 -0.01 0.01 93 1 0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.01 -0.01 94 1 -0.00 0.00 -0.00 0.01 0.02 -0.05 0.00 0.00 -0.01 95 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 96 1 0.00 -0.00 -0.00 0.03 -0.03 -0.03 0.01 -0.01 -0.01 97 1 0.00 -0.00 -0.00 0.04 -0.03 -0.02 0.01 -0.01 -0.01 98 1 -0.00 0.01 0.00 -0.02 0.07 0.02 -0.00 0.01 0.01 99 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 100 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 101 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 102 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 103 1 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 104 1 0.03 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 105 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 106 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 107 1 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 6 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 -0.01 0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 110 1 0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 111 1 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 124 125 126 A A A Frequencies -- 957.5616 969.2573 970.1839 Red. masses -- 2.2836 1.5369 1.1969 Frc consts -- 1.2337 0.8507 0.6638 IR Inten -- 19.2041 5.9236 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 1 -0.03 0.12 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 8 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 3 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 7 8 -0.00 -0.00 -0.00 0.03 -0.00 0.01 0.00 -0.00 0.00 8 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.08 0.08 0.06 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.18 0.29 -0.19 -0.00 0.00 -0.00 11 1 0.01 0.00 0.00 0.27 0.02 0.03 0.00 0.00 0.00 12 6 -0.00 0.01 -0.00 -0.10 0.01 -0.03 -0.00 0.00 -0.00 13 1 -0.00 0.01 0.00 0.05 0.31 0.14 0.00 0.00 0.00 14 1 -0.00 0.01 -0.01 0.14 -0.18 -0.26 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 16 1 0.01 0.00 -0.00 0.03 0.00 0.01 -0.01 -0.00 -0.00 17 1 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.00 0.00 -0.00 21 6 0.01 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 0.06 -0.11 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.15 -0.22 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.16 -0.24 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.05 0.07 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.12 0.16 0.16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.02 -0.04 0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 0.05 -0.11 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 0.23 0.01 0.21 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 0.04 0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 33 1 -0.08 0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.13 -0.07 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 -0.02 0.02 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.05 0.11 -0.27 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 6 -0.03 0.06 0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.02 0.01 0.22 -0.00 0.00 -0.00 0.00 0.00 0.00 39 1 0.04 -0.05 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 40 6 -0.04 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 0.04 -0.15 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.08 0.12 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.04 -0.03 0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 44 1 0.08 -0.08 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 -0.07 -0.19 0.21 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 6 -0.02 0.02 -0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.15 -0.00 -0.27 0.00 -0.00 -0.00 -0.00 0.00 -0.00 48 6 -0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 49 1 -0.06 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 51 6 0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 52 1 0.03 -0.04 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 53 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 1 -0.05 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 56 1 0.04 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 57 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 59 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 60 6 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 -0.08 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 62 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 1 0.01 0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 65 6 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 1 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 67 1 0.02 0.07 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 68 6 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 69 1 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 70 1 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 71 6 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 72 1 -0.06 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 73 1 -0.04 0.10 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 75 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 -0.00 0.00 -0.00 0.10 -0.08 0.01 0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 -0.01 -0.02 -0.06 -0.00 -0.00 -0.00 78 1 -0.01 0.01 -0.00 0.34 -0.20 0.29 0.00 -0.00 0.00 79 1 -0.01 0.01 -0.01 -0.18 -0.02 -0.15 -0.00 -0.00 -0.00 80 1 0.01 -0.01 -0.00 -0.14 -0.08 -0.11 -0.00 -0.00 -0.00 81 1 0.00 0.00 -0.00 0.14 0.16 0.28 0.00 0.00 0.00 82 1 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 83 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 84 1 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.00 85 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 86 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 87 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.07 -0.02 88 1 0.01 0.01 0.01 -0.00 0.00 -0.00 0.08 -0.14 0.05 89 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.18 -0.28 -0.20 90 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.27 0.09 0.26 91 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.04 92 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.14 0.09 93 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.17 -0.12 0.33 94 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.13 0.30 -0.21 95 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 0.06 96 1 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.19 0.33 0.03 97 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.07 -0.32 -0.21 98 1 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.10 0.02 -0.13 99 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 100 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 101 1 0.00 0.01 -0.00 0.05 -0.00 -0.02 -0.00 0.00 0.00 102 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 103 1 0.00 -0.00 -0.00 0.02 -0.04 0.02 -0.00 0.00 -0.00 104 1 0.00 -0.00 -0.00 0.00 0.06 0.01 0.00 -0.00 -0.00 105 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 106 1 -0.00 0.00 0.00 -0.03 -0.00 0.05 0.00 0.00 -0.00 107 1 0.01 -0.00 -0.00 0.01 0.00 -0.05 0.00 -0.00 0.00 108 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 109 1 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 110 1 -0.00 0.00 -0.00 0.01 -0.04 0.04 -0.00 0.00 -0.00 111 1 -0.00 0.00 0.01 -0.01 0.01 0.04 0.00 -0.00 -0.00 127 128 129 A A A Frequencies -- 972.7504 976.1806 977.5064 Red. masses -- 1.3624 1.6578 1.7124 Frc consts -- 0.7595 0.9308 0.9640 IR Inten -- 1.3222 8.6419 2.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 2 1 -0.00 0.00 0.00 -0.09 0.05 0.06 0.11 -0.06 -0.07 3 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 6 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.02 0.02 7 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.01 -0.00 -0.01 0.04 -0.00 -0.01 0.04 -0.00 9 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.02 -0.04 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 11 1 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 14 1 -0.01 0.02 0.04 -0.01 0.01 0.01 -0.01 0.01 0.01 15 6 0.01 -0.01 -0.00 0.05 -0.07 -0.01 0.04 -0.06 -0.01 16 1 0.05 0.01 0.01 0.37 0.08 0.09 0.33 0.07 0.08 17 1 -0.03 0.02 0.00 -0.18 0.11 -0.00 -0.17 0.10 -0.00 18 6 -0.01 -0.01 0.00 -0.05 -0.07 0.01 -0.05 -0.06 0.00 19 1 0.01 0.03 -0.01 0.07 0.18 -0.05 0.07 0.17 -0.05 20 1 -0.02 -0.01 0.04 -0.12 -0.09 0.29 -0.10 -0.09 0.28 21 6 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.01 23 6 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 24 1 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.02 0.03 -0.01 25 1 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.02 0.03 -0.01 26 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 27 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 28 1 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 29 6 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 30 1 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 31 1 0.00 -0.01 0.01 0.02 -0.01 0.02 -0.02 0.01 -0.03 32 6 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 33 1 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 34 1 0.01 0.01 0.01 0.02 -0.01 0.00 -0.03 0.01 -0.00 35 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 36 1 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 37 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.01 -0.05 39 1 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.02 0.04 40 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.00 -0.02 0.00 0.00 0.03 -0.01 42 1 0.00 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 43 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 44 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.02 -0.02 45 1 0.01 -0.00 0.01 0.00 -0.02 0.02 -0.00 0.02 -0.03 46 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 47 1 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.02 -0.03 0.01 48 6 -0.00 -0.00 0.00 0.01 -0.05 0.05 -0.01 0.06 -0.05 49 1 0.00 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0.10 0.00 0.14 -0.12 68 6 0.00 -0.00 -0.00 0.02 -0.02 -0.06 -0.01 0.02 0.06 69 1 0.00 -0.01 0.00 0.03 -0.15 0.01 -0.03 0.16 -0.01 70 1 -0.00 0.00 0.00 -0.01 0.09 0.05 0.01 -0.09 -0.06 71 6 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.00 -0.03 0.03 72 1 -0.00 0.00 -0.01 -0.04 0.07 -0.10 0.03 -0.07 0.12 73 1 0.00 -0.01 0.00 0.04 -0.09 0.07 -0.05 0.10 -0.08 74 6 -0.00 0.00 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 75 6 0.01 0.00 -0.00 0.05 0.04 -0.02 0.04 0.03 -0.02 76 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 77 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 78 1 -0.04 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.02 79 1 0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.01 0.00 80 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 -0.02 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 82 1 -0.01 -0.01 -0.00 -0.10 -0.07 -0.02 -0.08 -0.08 -0.02 83 1 -0.03 0.03 -0.02 -0.23 0.21 -0.11 -0.21 0.19 -0.10 84 1 0.01 0.04 -0.03 0.05 0.27 -0.23 0.06 0.26 -0.21 85 1 0.00 -0.02 0.01 0.04 -0.13 0.01 0.03 -0.11 0.02 86 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 87 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 88 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 0.02 0.02 89 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 90 1 0.00 -0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.00 91 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 92 1 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.02 0.02 -0.02 93 1 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.02 94 1 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.02 95 6 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 96 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 97 1 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.02 0.01 0.01 98 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.01 -0.03 -0.01 99 8 0.01 -0.01 0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.00 100 6 0.02 -0.07 -0.07 -0.00 0.01 0.01 -0.00 0.01 0.01 101 1 0.37 -0.02 -0.17 -0.04 0.00 0.02 -0.02 0.00 0.01 102 6 -0.03 0.03 -0.09 0.00 -0.00 0.01 0.00 -0.00 0.01 103 1 0.13 -0.22 0.13 -0.01 0.02 -0.02 -0.01 0.01 -0.01 104 1 -0.06 0.44 0.07 0.01 -0.06 -0.01 0.00 -0.03 -0.01 105 6 -0.04 0.06 0.04 0.01 -0.01 -0.00 0.00 -0.01 -0.00 106 1 -0.24 -0.01 0.36 0.03 0.00 -0.04 0.02 0.00 -0.02 107 1 0.01 0.04 -0.21 0.00 -0.01 0.03 0.00 -0.00 0.02 108 6 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 0.01 -0.09 -0.07 -0.00 0.02 0.00 -0.00 0.01 -0.00 110 1 0.01 -0.29 0.30 -0.00 0.04 -0.04 -0.00 0.02 -0.02 111 1 -0.05 0.08 0.23 0.00 -0.01 -0.03 0.00 -0.00 -0.02 130 131 132 A A A Frequencies -- 989.9236 991.0932 991.2263 Red. masses -- 2.1327 2.1568 2.1362 Frc consts -- 1.2314 1.2482 1.2366 IR Inten -- 4.2735 0.0365 2.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.00 2 1 0.00 0.00 0.02 -0.00 0.00 0.01 -0.02 -0.01 -0.01 3 8 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 4 3 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 6 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 21 6 -0.04 -0.00 0.02 0.01 -0.00 -0.02 -0.00 0.00 0.00 22 6 -0.03 -0.01 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 23 6 0.02 0.08 0.08 -0.09 -0.03 0.04 0.06 -0.00 -0.01 24 1 -0.15 0.13 -0.09 0.04 0.07 0.26 0.01 -0.09 -0.12 25 1 -0.12 0.13 0.19 -0.01 0.14 -0.21 0.04 -0.13 0.13 26 6 0.05 -0.01 -0.08 -0.06 -0.05 -0.04 0.02 0.05 0.02 27 6 0.03 -0.03 -0.05 0.00 -0.02 -0.03 -0.02 0.03 -0.00 28 1 0.14 -0.14 -0.20 0.01 -0.10 -0.10 -0.02 0.08 0.04 29 6 0.10 -0.02 -0.06 0.03 0.04 0.06 -0.03 -0.04 -0.01 30 1 0.05 0.28 0.08 0.17 -0.04 0.17 -0.07 -0.03 -0.06 31 1 -0.08 -0.23 0.13 0.11 0.08 0.07 -0.04 -0.03 -0.04 32 6 -0.01 0.10 -0.03 0.10 -0.01 0.04 -0.04 -0.01 -0.04 33 1 -0.22 0.10 0.10 0.14 0.04 0.06 -0.10 -0.10 -0.08 34 1 0.18 0.12 0.22 0.07 0.05 0.03 -0.00 -0.09 -0.04 35 6 0.01 -0.04 -0.04 -0.09 -0.02 -0.03 0.04 0.03 0.03 36 1 0.11 -0.08 -0.12 -0.19 0.06 0.02 0.06 0.02 0.02 37 6 -0.04 -0.02 0.08 0.06 0.05 0.03 -0.05 -0.00 -0.04 38 1 -0.10 -0.04 0.04 0.13 0.09 0.04 -0.06 -0.06 0.05 39 1 -0.15 -0.09 0.09 0.25 0.15 0.00 -0.11 -0.11 -0.09 40 6 -0.09 -0.04 0.03 -0.04 0.08 -0.06 0.03 -0.06 0.01 41 1 -0.19 -0.07 0.18 -0.07 -0.08 0.13 0.08 -0.01 -0.10 42 1 -0.12 0.06 0.14 0.09 0.23 0.01 0.02 -0.13 -0.05 43 6 -0.07 -0.07 0.02 0.01 -0.06 -0.06 0.01 0.04 0.05 44 1 -0.20 -0.10 0.21 -0.17 0.12 -0.01 0.13 -0.10 0.03 45 1 0.04 -0.08 0.16 0.23 0.02 0.04 -0.14 -0.03 -0.02 46 6 0.07 0.04 -0.06 -0.01 -0.05 -0.00 -0.01 0.04 0.02 47 1 0.05 0.07 -0.06 0.01 -0.18 -0.07 -0.03 0.16 0.07 48 6 -0.01 0.00 -0.00 -0.03 0.04 0.02 -0.04 0.06 0.04 49 1 -0.03 0.02 -0.01 -0.05 0.08 -0.12 -0.07 0.13 -0.21 50 1 -0.02 0.01 -0.01 -0.13 -0.01 0.00 -0.20 -0.04 0.02 51 6 0.01 -0.01 0.00 0.03 -0.01 0.02 0.05 -0.02 0.03 52 1 0.03 -0.00 -0.00 0.11 0.00 0.02 0.18 0.01 0.03 53 6 0.01 0.00 -0.00 0.04 0.02 0.02 0.07 0.03 0.03 54 6 -0.01 0.01 0.00 -0.04 0.03 -0.02 -0.06 0.06 -0.04 55 1 -0.03 0.01 0.03 -0.08 0.03 0.11 -0.12 0.04 0.19 56 1 -0.03 0.00 0.01 -0.13 -0.00 -0.03 -0.21 -0.02 -0.06 57 6 0.01 0.01 0.01 0.04 0.04 0.00 0.07 0.05 0.01 58 1 -0.00 -0.02 0.00 0.01 -0.12 -0.03 0.02 -0.20 -0.06 59 1 -0.02 0.02 0.01 -0.09 0.12 -0.01 -0.14 0.19 -0.02 60 6 0.01 -0.00 -0.01 0.04 -0.00 -0.01 0.06 -0.00 -0.01 61 1 0.03 -0.00 -0.00 0.15 0.01 0.02 0.24 0.01 0.04 62 6 -0.00 -0.01 0.01 -0.01 -0.05 0.02 -0.03 -0.08 0.02 63 1 -0.02 -0.01 0.01 -0.09 -0.11 -0.02 -0.13 -0.19 -0.06 64 1 -0.00 0.00 -0.01 -0.01 -0.03 -0.07 -0.02 -0.06 -0.11 65 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 -0.04 -0.05 -0.05 66 1 -0.02 -0.01 -0.02 -0.06 -0.09 -0.02 -0.09 -0.15 -0.02 67 1 0.00 -0.00 0.02 -0.03 -0.05 0.02 -0.05 -0.09 0.02 68 6 -0.01 -0.01 -0.01 -0.03 -0.05 -0.00 -0.04 -0.08 -0.00 69 1 -0.03 -0.02 -0.01 -0.11 -0.06 -0.03 -0.17 -0.09 -0.04 70 1 -0.03 -0.01 -0.00 -0.10 -0.09 -0.03 -0.15 -0.15 -0.05 71 6 0.01 0.01 0.00 0.03 0.05 0.01 0.05 0.09 0.02 72 1 0.02 0.00 -0.00 0.04 0.04 0.01 0.04 0.09 0.02 73 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.01 -0.04 -0.01 -0.00 74 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 79 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 82 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 83 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 84 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 85 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 86 6 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 87 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 88 1 0.04 0.03 0.05 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 89 1 -0.04 -0.02 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 90 1 -0.04 -0.03 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 91 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 92 1 -0.03 0.04 -0.05 0.01 -0.02 0.02 -0.00 0.00 -0.00 93 1 -0.01 -0.03 0.03 0.00 0.01 -0.02 -0.00 -0.00 -0.00 94 1 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 -0.00 0.00 95 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 96 1 -0.03 0.02 0.03 0.01 -0.01 -0.01 0.00 -0.00 0.00 97 1 -0.03 0.02 0.02 0.02 -0.01 -0.01 -0.00 0.00 0.00 98 1 0.02 -0.06 -0.02 -0.01 0.03 0.01 0.00 -0.00 0.00 99 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 100 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 101 1 -0.03 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 102 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 103 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 104 1 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 105 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 0.02 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 107 1 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 108 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 110 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 111 1 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 133 134 135 A A A Frequencies -- 996.6670 1000.9141 1035.6718 Red. masses -- 2.3950 2.3116 2.0280 Frc consts -- 1.4017 1.3644 1.2816 IR Inten -- 9.7454 13.7882 2.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.04 0.02 -0.04 0.01 0.04 0.00 -0.07 2 1 -0.03 -0.06 0.12 0.06 -0.08 0.03 0.27 -0.17 -0.14 3 8 -0.02 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.02 0.01 4 3 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 6 6 -0.02 0.05 -0.02 0.06 -0.02 -0.03 0.01 -0.03 0.07 7 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 17 1 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 21 6 -0.01 0.03 -0.02 -0.01 0.01 0.00 -0.04 -0.02 0.05 22 6 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.05 -0.02 0.04 23 6 0.01 -0.01 0.10 -0.00 0.00 0.05 -0.03 0.02 0.02 24 1 0.05 -0.07 0.11 0.00 -0.01 0.05 -0.02 0.05 0.04 25 1 0.06 -0.07 0.10 0.01 -0.00 0.04 0.00 0.02 -0.01 26 6 -0.04 0.06 -0.04 -0.01 0.01 -0.02 0.03 -0.03 0.02 27 6 -0.04 0.05 -0.10 -0.01 0.02 -0.05 -0.01 0.01 -0.06 28 1 -0.01 0.01 -0.15 0.00 -0.01 -0.08 -0.01 0.03 -0.04 29 6 0.01 -0.06 0.05 0.01 -0.02 0.02 0.01 -0.02 0.02 30 1 0.12 -0.07 0.17 0.06 -0.01 0.08 0.08 -0.04 0.11 31 1 0.05 -0.05 0.06 0.02 -0.03 0.03 -0.03 -0.00 -0.05 32 6 0.05 -0.01 -0.08 0.02 0.01 -0.03 -0.02 -0.02 -0.03 33 1 -0.15 -0.19 -0.12 -0.07 -0.06 -0.03 -0.04 -0.02 -0.02 34 1 0.16 -0.14 -0.01 0.07 -0.05 0.01 -0.00 -0.11 -0.07 35 6 -0.01 0.05 0.04 -0.00 0.02 0.01 0.00 0.05 0.03 36 1 -0.14 0.16 0.09 -0.05 0.06 0.03 -0.02 0.06 0.04 37 6 -0.05 0.07 -0.04 -0.01 0.02 -0.01 0.01 -0.00 -0.02 38 1 0.02 -0.04 0.21 0.01 -0.01 0.06 -0.02 -0.01 -0.04 39 1 0.06 -0.08 -0.23 0.02 -0.02 -0.06 0.04 0.04 -0.00 40 6 -0.02 -0.04 -0.07 -0.02 -0.01 -0.03 0.00 0.03 -0.02 41 1 0.06 -0.20 -0.02 0.01 -0.08 0.01 0.08 -0.04 -0.05 42 1 0.23 0.06 -0.12 0.09 0.05 -0.04 -0.03 0.08 0.04 43 6 0.05 -0.03 0.04 0.02 -0.02 0.01 0.02 -0.01 0.01 44 1 0.02 -0.13 0.17 -0.02 -0.05 0.08 0.01 -0.06 0.07 45 1 0.03 -0.06 0.06 0.03 -0.02 0.03 0.02 0.01 -0.03 46 6 -0.04 0.02 0.05 -0.01 0.01 0.01 -0.04 -0.01 0.02 47 1 -0.09 0.19 0.09 -0.03 0.06 0.03 -0.03 -0.01 0.03 48 6 0.02 -0.01 -0.06 0.04 0.04 0.08 -0.10 0.03 -0.03 49 1 -0.01 -0.02 0.08 0.21 -0.03 -0.11 -0.20 0.10 -0.06 50 1 0.07 0.11 -0.09 -0.00 -0.26 0.19 -0.11 0.08 -0.05 51 6 -0.01 -0.02 0.03 -0.05 0.05 -0.05 0.10 0.01 -0.05 52 1 -0.07 -0.04 0.03 -0.17 0.06 -0.01 0.16 0.02 -0.05 53 6 -0.00 -0.05 0.00 -0.04 0.05 0.04 -0.00 -0.04 0.06 54 6 -0.00 -0.04 0.04 -0.03 0.00 -0.11 0.07 0.01 -0.03 55 1 -0.04 0.02 -0.11 0.07 -0.07 -0.07 0.30 -0.13 -0.06 56 1 0.04 0.08 0.14 0.01 -0.09 -0.20 -0.06 -0.04 -0.05 57 6 -0.04 0.02 -0.01 0.04 -0.06 -0.05 -0.00 -0.02 0.07 58 1 -0.02 0.11 0.01 0.04 -0.06 -0.07 0.01 0.02 -0.08 59 1 0.05 -0.03 -0.02 0.02 -0.02 -0.19 -0.01 -0.08 0.36 60 6 0.00 -0.01 -0.03 -0.01 0.05 0.13 -0.06 0.03 -0.03 61 1 -0.02 -0.02 -0.03 0.04 0.03 0.15 -0.12 0.02 -0.04 62 6 0.03 0.01 0.04 0.02 -0.01 -0.10 0.00 0.00 0.00 63 1 -0.05 0.09 0.13 0.05 -0.17 -0.25 -0.02 0.05 0.05 64 1 0.05 0.09 -0.01 -0.00 -0.09 -0.04 -0.00 -0.01 -0.05 65 6 0.02 0.02 -0.02 -0.05 0.02 0.08 0.00 -0.04 0.02 66 1 -0.00 0.15 -0.08 0.15 -0.09 0.18 -0.05 -0.28 0.11 67 1 0.03 0.07 0.02 -0.05 -0.07 -0.16 0.03 0.10 -0.04 68 6 -0.03 0.05 0.01 0.07 -0.04 0.06 0.03 0.02 -0.05 69 1 -0.05 0.05 0.01 0.19 0.19 -0.01 0.24 -0.06 0.06 70 1 -0.07 0.02 -0.01 0.23 -0.10 -0.04 -0.12 0.09 0.06 71 6 0.02 -0.04 -0.01 -0.09 -0.00 -0.00 -0.04 0.01 -0.01 72 1 0.14 -0.10 -0.01 -0.29 0.12 0.01 -0.06 0.02 0.01 73 1 0.04 -0.10 0.10 0.08 -0.08 0.02 -0.10 0.18 -0.11 74 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 80 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 81 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 82 1 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 83 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 84 1 0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 87 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 88 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.06 0.05 0.07 89 1 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.06 -0.02 -0.01 90 1 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.03 0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 92 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.05 0.06 -0.07 93 1 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.02 -0.04 0.05 94 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.03 0.06 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 96 1 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.03 0.02 0.03 97 1 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.04 0.03 0.03 98 1 -0.01 0.03 0.01 0.01 -0.01 -0.00 0.03 -0.09 -0.03 99 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 100 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 101 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 102 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 104 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 105 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 106 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 107 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 108 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 109 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 110 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 111 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 136 137 138 A A A Frequencies -- 1044.1317 1045.4076 1047.2088 Red. masses -- 1.9942 1.9621 1.9614 Frc consts -- 1.2809 1.2634 1.2673 IR Inten -- 23.1475 7.1913 11.1564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 1 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 0.00 8 8 -0.02 -0.00 0.02 -0.04 -0.01 0.03 -0.00 0.00 0.00 9 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.11 0.04 10 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.03 11 1 0.01 -0.02 0.00 -0.01 0.02 -0.00 0.13 -0.27 -0.01 12 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.04 -0.10 -0.06 13 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.06 0.13 0.05 14 1 0.02 -0.03 -0.02 -0.01 0.03 0.02 0.18 -0.34 -0.17 15 6 0.05 -0.01 -0.01 0.11 -0.01 -0.03 0.00 0.00 -0.00 16 1 0.15 0.04 -0.03 0.29 0.09 -0.05 0.01 0.00 -0.00 17 1 0.01 0.02 -0.00 0.03 0.04 -0.01 0.00 0.00 -0.00 18 6 0.05 0.02 -0.04 0.09 0.04 -0.07 0.00 0.00 -0.00 19 1 0.08 -0.03 -0.04 0.15 -0.06 -0.09 0.00 -0.00 -0.00 20 1 0.07 0.02 -0.08 0.13 0.04 -0.15 0.01 -0.00 -0.01 21 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 25 1 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 27 6 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 28 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 -0.01 0.00 -0.01 0.02 -0.00 0.02 0.01 -0.00 0.01 31 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 34 1 -0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 35 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 37 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 39 1 0.01 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 40 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.02 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.01 42 1 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 43 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 0.02 -0.02 -0.00 -0.02 0.02 -0.00 -0.01 0.01 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 46 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 47 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 50 1 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 51 6 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 52 1 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 53 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 55 1 0.01 -0.00 -0.00 -0.03 0.01 0.02 -0.00 0.00 0.00 56 1 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.00 -0.00 -0.00 57 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 58 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 59 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 60 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 61 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 63 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 64 1 0.00 0.01 0.00 0.00 0.02 0.02 -0.00 0.00 0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 66 1 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 67 1 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.00 68 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.02 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 70 1 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 71 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 72 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 73 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 74 6 -0.04 0.04 -0.03 -0.09 0.08 -0.05 -0.00 0.00 -0.00 75 6 -0.02 -0.05 0.05 -0.04 -0.10 0.10 -0.00 -0.00 0.00 76 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.10 0.06 -0.12 77 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.08 0.06 0.12 78 1 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.14 0.14 -0.02 79 1 -0.04 0.01 -0.03 0.03 -0.01 0.02 -0.40 0.12 -0.28 80 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.15 0.17 0.24 81 1 0.01 0.03 0.03 -0.01 -0.03 -0.02 0.15 0.32 0.30 82 1 -0.15 0.16 -0.04 -0.29 0.30 -0.07 -0.01 0.01 -0.00 83 1 -0.14 0.06 0.00 -0.29 0.13 0.00 -0.01 0.00 0.00 84 1 -0.07 -0.10 0.09 -0.13 -0.17 0.16 -0.01 -0.01 0.01 85 1 -0.06 -0.18 0.13 -0.10 -0.35 0.25 -0.00 -0.01 0.00 86 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 88 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 91 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 92 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 94 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 96 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 97 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 98 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 -0.04 0.02 0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.00 100 6 0.09 -0.06 -0.05 -0.05 0.03 0.02 -0.01 0.01 0.01 101 1 0.16 -0.05 -0.07 -0.08 0.03 0.03 -0.02 0.01 0.01 102 6 0.06 -0.08 0.01 -0.03 0.04 -0.01 -0.01 0.01 0.00 103 1 -0.00 -0.02 -0.03 0.00 0.01 0.01 -0.00 0.00 0.00 104 1 0.17 -0.25 -0.09 -0.09 0.13 0.05 -0.02 0.03 0.01 105 6 -0.09 0.00 0.12 0.05 -0.00 -0.06 0.01 0.00 -0.02 106 1 -0.18 0.08 0.20 0.09 -0.04 -0.10 0.02 -0.01 -0.02 107 1 -0.21 0.03 0.38 0.11 -0.02 -0.19 0.02 -0.00 -0.05 108 6 0.01 0.09 -0.10 -0.01 -0.05 0.05 -0.00 -0.01 0.01 109 1 -0.07 0.24 -0.32 0.03 -0.12 0.16 0.01 -0.03 0.04 110 1 -0.12 0.24 -0.15 0.06 -0.12 0.07 0.02 -0.03 0.02 111 1 0.16 -0.11 0.06 -0.08 0.06 -0.03 -0.02 0.02 -0.01 139 140 141 A A A Frequencies -- 1051.3686 1051.4410 1051.7663 Red. masses -- 1.8267 1.8329 1.4605 Frc consts -- 1.1896 1.1939 0.9519 IR Inten -- 0.1141 0.5160 0.3738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 2 1 -0.01 -0.00 -0.00 -0.01 0.01 0.03 0.01 -0.00 -0.01 3 8 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 4 3 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.02 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 20 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.02 0.01 23 6 -0.00 0.02 -0.00 0.02 -0.06 0.02 -0.02 0.02 -0.01 24 1 -0.05 0.06 -0.03 0.15 -0.18 0.10 0.03 -0.03 0.02 25 1 0.01 -0.03 0.02 -0.02 0.08 -0.07 -0.05 0.10 -0.04 26 6 0.00 -0.00 0.02 -0.02 0.02 -0.06 0.00 -0.01 0.03 27 6 -0.02 -0.03 -0.01 0.05 0.09 0.03 0.04 0.00 -0.02 28 1 -0.02 -0.03 -0.00 0.07 0.08 0.02 0.04 0.01 -0.01 29 6 0.02 0.00 0.03 -0.07 0.00 -0.09 -0.02 0.00 -0.01 30 1 0.03 -0.01 0.03 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0.01 -0.01 0.01 49 1 -0.10 0.13 -0.17 -0.04 0.05 -0.06 -0.00 0.00 -0.01 50 1 0.12 -0.18 0.13 0.01 -0.04 0.03 0.02 -0.02 0.02 51 6 -0.03 -0.09 -0.07 0.01 -0.03 -0.03 -0.01 -0.01 -0.00 52 1 -0.03 -0.10 -0.08 -0.00 -0.03 -0.03 -0.01 -0.01 -0.00 53 6 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.01 -0.01 54 6 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 55 1 0.08 -0.04 -0.16 0.08 -0.04 -0.09 -0.02 0.01 0.01 56 1 -0.05 0.10 0.12 -0.06 0.05 0.06 0.02 -0.00 -0.01 57 6 -0.00 -0.01 0.09 -0.01 -0.01 0.04 0.00 0.00 0.00 58 1 -0.03 -0.09 0.41 -0.01 -0.01 0.12 -0.00 -0.02 0.04 59 1 -0.01 0.02 -0.06 0.00 -0.01 0.04 -0.00 0.01 -0.03 60 6 0.02 0.09 -0.03 0.00 0.04 -0.01 0.00 0.00 -0.00 61 1 0.02 0.10 -0.04 0.01 0.05 -0.01 -0.00 0.00 -0.00 62 6 -0.01 -0.07 -0.06 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 63 1 0.02 0.06 0.05 -0.02 0.00 0.01 0.01 0.01 0.01 64 1 -0.06 -0.31 -0.27 -0.01 -0.08 -0.10 -0.01 -0.03 -0.01 65 6 0.02 0.10 -0.04 0.00 0.02 -0.01 0.00 0.01 -0.00 66 1 0.01 0.03 -0.01 -0.01 -0.06 0.03 0.01 0.04 -0.01 67 1 0.08 0.36 -0.13 0.03 0.15 -0.06 0.00 0.01 0.00 68 6 -0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.01 -0.00 -0.00 69 1 -0.19 -0.15 -0.01 0.00 -0.02 0.01 -0.04 -0.02 -0.01 70 1 0.13 0.12 0.06 0.02 0.03 0.02 0.02 0.01 0.00 71 6 0.01 -0.03 0.11 -0.01 -0.00 0.03 0.01 -0.01 0.01 72 1 0.01 -0.03 0.12 -0.00 -0.01 0.03 0.00 -0.00 0.01 73 1 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 74 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 75 6 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 77 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 1 -0.02 0.02 -0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 83 1 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 84 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 85 1 -0.01 -0.02 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 86 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.04 0.04 -0.03 87 6 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.04 0.05 0.02 88 1 -0.02 -0.01 -0.02 0.03 0.05 0.04 -0.05 -0.13 -0.08 89 1 0.02 0.01 0.00 -0.02 0.02 0.02 -0.01 -0.10 -0.10 90 1 0.01 0.01 -0.00 -0.07 -0.04 -0.03 0.22 0.12 0.13 91 6 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.11 -0.00 -0.00 92 1 0.00 -0.00 0.01 0.05 -0.06 0.08 -0.22 0.24 -0.32 93 1 0.01 -0.00 0.01 0.02 0.05 -0.06 -0.10 -0.19 0.20 94 1 -0.00 0.01 -0.01 0.01 0.03 -0.07 -0.04 -0.17 0.32 95 6 0.00 0.00 -0.00 0.02 0.01 0.00 -0.07 -0.06 -0.01 96 1 -0.00 0.00 0.01 -0.05 0.06 0.04 0.22 -0.23 -0.18 97 1 -0.01 0.01 0.01 -0.03 -0.02 -0.00 0.15 0.03 -0.02 98 1 0.00 -0.01 -0.00 0.01 -0.06 -0.03 -0.07 0.30 0.14 99 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 100 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 102 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 103 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 104 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 105 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 106 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 107 1 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 108 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 109 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 110 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 111 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 142 143 144 A A A Frequencies -- 1051.9255 1052.1762 1054.1447 Red. masses -- 1.7885 1.3901 2.2533 Frc consts -- 1.1660 0.9067 1.4753 IR Inten -- 0.2406 0.4591 7.1780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.07 -0.01 0.09 2 1 0.02 -0.02 -0.04 -0.00 -0.00 0.00 -0.13 0.05 0.09 3 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 4 3 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 6 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.03 7 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 17 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 21 6 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.06 0.01 -0.05 22 6 -0.00 0.01 -0.01 0.01 0.02 0.03 0.07 0.03 -0.05 23 6 -0.06 0.07 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.03 24 1 -0.01 0.04 0.02 0.00 -0.00 0.01 0.09 -0.15 -0.02 25 1 -0.11 0.18 -0.07 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-0.02 0.02 44 1 -0.01 -0.19 0.20 0.00 0.01 -0.01 -0.09 -0.12 0.18 45 1 -0.06 -0.04 0.03 -0.00 -0.01 0.02 0.03 0.07 -0.06 46 6 -0.06 0.05 -0.05 -0.00 -0.00 -0.00 0.02 0.09 -0.00 47 1 -0.06 0.03 -0.06 -0.00 -0.00 -0.00 0.03 0.09 -0.00 48 6 0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.04 0.04 -0.03 49 1 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 50 1 0.04 -0.03 0.03 -0.01 0.01 -0.01 -0.11 0.07 -0.07 51 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.01 52 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 53 6 0.01 0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.07 0.04 54 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 55 1 -0.09 0.05 0.06 0.00 -0.00 -0.00 0.18 -0.10 -0.14 56 1 0.06 -0.03 -0.04 -0.01 0.00 0.00 -0.16 0.08 0.11 57 6 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.02 -0.01 0.03 58 1 -0.00 -0.03 0.02 0.00 0.00 -0.01 0.00 0.07 -0.05 59 1 -0.01 0.03 -0.09 0.00 -0.00 0.00 0.03 -0.07 0.16 60 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.04 -0.01 61 1 0.00 -0.02 0.01 0.00 0.00 -0.00 0.01 0.05 -0.01 62 6 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0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 83 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 84 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 85 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 86 6 0.02 -0.02 0.02 -0.02 -0.05 -0.05 -0.01 -0.01 0.01 87 6 0.02 -0.02 -0.01 -0.03 -0.01 0.11 -0.01 -0.00 0.02 88 1 0.02 0.06 0.03 -0.28 -0.22 -0.33 -0.08 -0.06 -0.09 89 1 0.01 0.05 0.05 0.36 0.16 0.07 0.07 0.03 0.01 90 1 -0.10 -0.05 -0.06 0.23 0.19 -0.04 0.05 0.04 -0.01 91 6 -0.06 0.00 0.00 0.02 -0.05 -0.04 -0.03 -0.00 0.01 92 1 0.11 -0.13 0.17 -0.04 0.13 -0.03 0.07 -0.08 0.10 93 1 0.05 0.10 -0.10 0.08 -0.14 0.25 0.02 0.05 -0.06 94 1 0.02 0.08 -0.16 -0.10 0.14 -0.06 0.02 0.03 -0.08 95 6 0.03 0.03 0.00 0.02 0.07 -0.06 -0.02 -0.02 0.01 96 1 -0.10 0.11 0.08 -0.09 -0.03 0.16 0.04 -0.02 -0.04 97 1 -0.07 -0.02 0.01 -0.24 0.25 0.19 0.05 -0.03 -0.03 98 1 0.03 -0.13 -0.06 0.14 -0.35 -0.06 -0.04 0.11 0.03 99 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 100 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 101 1 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 102 6 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 103 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 104 1 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 105 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 106 1 -0.02 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 107 1 -0.02 0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.01 108 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 109 1 -0.01 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 110 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 111 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 145 146 147 A A A Frequencies -- 1060.2723 1063.9614 1068.5023 Red. masses -- 1.9410 2.1266 6.8384 Frc consts -- 1.2856 1.4183 4.6000 IR Inten -- 5.2170 3.6532 119.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.05 0.02 -0.07 -0.01 -0.00 0.01 2 1 0.10 -0.05 -0.05 0.13 -0.01 -0.08 -0.01 0.00 -0.01 3 8 0.01 0.02 0.01 0.01 0.02 0.02 0.00 -0.00 -0.00 4 3 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 6 6 0.01 -0.02 0.02 -0.02 -0.01 0.04 0.00 -0.00 0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.27 -0.23 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 10 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.21 0.30 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 -0.10 0.14 17 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.04 0.17 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.28 -0.22 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.03 0.07 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.15 -0.14 -0.02 21 6 -0.02 -0.01 0.01 -0.03 -0.02 0.04 0.00 0.00 -0.00 22 6 -0.02 -0.00 0.01 -0.05 -0.02 0.03 0.00 0.00 -0.00 23 6 -0.00 -0.02 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 24 1 0.14 -0.23 0.06 0.10 -0.15 0.07 -0.01 0.01 -0.01 25 1 -0.13 0.20 -0.04 -0.09 0.16 -0.04 0.01 -0.01 0.00 26 6 -0.06 -0.06 -0.02 -0.02 -0.07 -0.02 -0.00 0.01 0.00 27 6 0.02 0.05 -0.01 0.01 0.04 -0.03 0.00 -0.00 0.00 28 1 0.04 0.05 -0.01 0.02 0.07 -0.02 -0.00 -0.01 0.00 29 6 -0.04 -0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.00 30 1 -0.13 -0.08 -0.16 -0.07 -0.08 -0.09 0.00 0.01 0.00 31 1 0.11 0.05 0.05 0.07 0.04 0.02 -0.00 -0.00 0.00 32 6 0.01 0.06 0.05 -0.01 0.03 0.04 0.00 -0.00 -0.00 33 1 0.03 0.16 0.12 0.03 0.13 0.09 -0.00 -0.01 -0.00 34 1 -0.00 0.02 0.02 -0.03 -0.01 -0.02 0.00 0.00 0.00 35 6 0.07 -0.03 -0.03 0.07 0.00 -0.01 -0.01 -0.00 -0.00 36 1 0.04 0.01 -0.02 0.04 0.04 -0.01 -0.00 -0.00 -0.00 37 6 -0.05 -0.03 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 38 1 0.11 0.06 0.01 0.07 0.04 -0.02 -0.01 -0.00 0.00 39 1 -0.25 -0.17 -0.02 -0.17 -0.11 -0.01 0.01 0.00 0.00 40 6 0.05 0.01 -0.05 0.04 0.02 -0.04 -0.00 -0.00 0.00 41 1 -0.06 0.02 0.06 -0.03 0.03 0.04 0.00 -0.00 -0.00 42 1 0.19 -0.03 -0.17 0.10 0.01 -0.08 -0.00 -0.00 0.00 43 6 0.01 -0.03 -0.00 0.02 -0.03 0.00 -0.00 0.00 -0.00 44 1 -0.09 -0.02 0.10 -0.06 -0.03 0.09 0.00 0.00 -0.01 45 1 0.11 0.05 -0.02 0.09 0.04 -0.03 -0.01 -0.00 0.00 46 6 -0.02 0.04 0.06 -0.04 0.02 0.06 0.01 0.00 -0.00 47 1 0.00 0.00 0.06 -0.02 -0.03 0.05 0.00 0.00 -0.00 48 6 0.01 -0.01 0.02 0.02 -0.02 -0.00 0.00 0.00 0.00 49 1 -0.15 0.11 -0.09 0.20 -0.18 0.16 -0.00 0.00 -0.01 50 1 0.17 -0.13 0.12 -0.16 0.15 -0.13 0.01 -0.01 0.01 51 6 -0.03 -0.01 -0.02 -0.02 0.02 0.05 -0.00 -0.00 -0.00 52 1 -0.00 -0.02 -0.04 0.02 0.04 0.06 -0.01 -0.01 -0.00 53 6 0.03 0.08 0.03 -0.04 -0.04 -0.09 -0.00 0.00 0.00 54 6 0.05 -0.01 -0.04 -0.06 0.04 0.07 -0.00 -0.00 -0.00 55 1 -0.08 0.04 0.07 -0.03 0.03 0.05 -0.00 0.00 0.00 56 1 0.19 -0.11 -0.16 -0.12 0.06 0.11 0.01 0.00 -0.00 57 6 0.03 0.00 0.01 -0.02 0.01 -0.04 0.00 0.00 -0.00 58 1 0.01 -0.08 -0.09 -0.02 0.05 0.17 0.00 -0.01 -0.01 59 1 -0.07 0.04 0.08 0.07 0.01 -0.26 -0.01 0.01 -0.01 60 6 -0.06 -0.02 0.01 0.10 -0.01 -0.00 -0.00 -0.01 0.00 61 1 -0.04 -0.04 0.03 0.03 -0.00 -0.03 0.00 -0.02 0.01 62 6 0.00 0.05 0.03 -0.03 -0.05 -0.04 -0.00 0.00 0.00 63 1 0.07 0.21 0.16 -0.01 -0.23 -0.22 0.01 0.01 0.01 64 1 -0.03 -0.09 -0.04 -0.01 0.06 0.12 -0.00 -0.01 0.00 65 6 -0.00 0.03 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.00 66 1 0.10 0.21 -0.04 -0.12 -0.09 -0.04 0.01 0.03 -0.01 67 1 -0.04 -0.15 -0.01 0.04 0.10 0.09 -0.00 -0.00 -0.00 68 6 -0.07 -0.04 -0.02 0.07 0.02 -0.01 -0.00 -0.00 -0.00 69 1 -0.06 -0.04 -0.01 -0.10 -0.08 -0.02 -0.01 -0.01 -0.00 70 1 -0.15 -0.06 -0.02 0.27 0.15 0.06 -0.00 0.00 0.00 71 6 0.07 -0.04 -0.02 -0.05 0.04 0.05 0.00 -0.00 0.00 72 1 0.02 -0.02 -0.01 -0.02 0.02 0.08 0.01 -0.01 0.01 73 1 -0.05 0.04 -0.04 -0.02 0.10 -0.04 -0.00 0.01 -0.01 74 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.12 0.04 -0.13 75 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.16 0.05 0.06 76 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 77 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 78 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 79 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 81 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 82 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.37 0.27 0.01 83 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.18 0.19 84 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.07 0.16 85 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.08 0.10 86 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 87 6 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 88 1 0.01 0.01 0.02 0.05 0.04 0.06 -0.00 -0.00 -0.00 89 1 -0.01 0.00 0.00 -0.05 -0.02 -0.00 0.00 0.00 -0.00 90 1 -0.01 -0.01 -0.00 -0.04 -0.03 -0.00 0.00 0.00 0.00 91 6 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 92 1 -0.01 0.02 -0.02 -0.04 0.05 -0.06 0.00 -0.00 0.00 93 1 0.00 -0.01 0.02 -0.01 -0.03 0.03 -0.00 0.00 -0.00 94 1 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 -0.00 -0.00 95 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 96 1 -0.02 0.02 0.02 -0.03 0.01 0.03 0.00 -0.00 -0.00 97 1 -0.03 0.02 0.02 -0.04 0.02 0.02 0.01 -0.00 -0.00 98 1 0.02 -0.05 -0.02 0.03 -0.08 -0.02 -0.00 0.01 0.00 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.03 100 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 101 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 102 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.02 103 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 104 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 105 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 106 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 107 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 108 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 109 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.02 110 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 111 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 148 149 150 A A A Frequencies -- 1076.7850 1082.3688 1109.7562 Red. masses -- 7.1628 7.0956 1.9702 Frc consts -- 4.8932 4.8977 1.4296 IR Inten -- 173.7537 106.3870 5.8840 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 -0.02 -0.02 0.02 2 1 -0.01 0.00 0.02 -0.01 0.01 0.01 0.16 -0.18 -0.06 3 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 4 3 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 6 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 0.05 7 8 0.04 0.01 0.05 0.23 0.03 0.31 0.00 0.00 0.00 8 8 0.02 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 9 6 -0.03 -0.05 -0.03 -0.19 -0.26 -0.19 -0.00 -0.00 -0.00 10 1 -0.01 -0.03 -0.00 -0.09 -0.21 -0.03 -0.00 -0.00 -0.00 11 1 -0.03 0.02 -0.01 -0.11 0.19 -0.03 -0.00 -0.00 -0.00 12 6 -0.02 0.04 -0.04 -0.15 0.22 -0.26 -0.00 -0.00 -0.00 13 1 -0.02 0.03 -0.03 -0.10 0.21 -0.17 0.00 -0.00 -0.00 14 1 -0.01 -0.01 -0.00 -0.06 -0.01 -0.05 -0.00 0.00 -0.01 15 6 0.00 0.02 -0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 16 1 -0.02 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 17 1 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 -0.03 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 20 1 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 23 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 24 1 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.05 -0.07 -0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.06 0.03 26 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.04 0.04 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 28 1 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.07 0.07 0.14 29 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 30 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.05 0.09 -0.05 31 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.05 0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.06 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-0.00 -0.13 0.14 0.06 71 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.09 0.04 72 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.12 -0.21 0.23 73 1 0.01 -0.04 0.02 0.00 -0.02 0.01 -0.14 0.13 -0.06 74 6 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 75 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 0.00 0.03 0.00 0.04 0.15 0.03 -0.00 0.00 -0.00 77 6 0.00 -0.03 0.01 0.02 -0.16 0.04 0.00 -0.00 0.00 78 1 -0.00 0.04 0.01 0.02 0.19 0.08 0.00 0.00 0.00 79 1 -0.00 -0.00 0.01 -0.01 0.02 0.07 -0.00 -0.00 -0.00 80 1 0.05 -0.05 -0.01 0.29 -0.26 -0.07 0.00 -0.00 -0.00 81 1 -0.02 -0.00 -0.05 -0.13 -0.02 -0.28 -0.00 0.00 -0.00 82 1 -0.03 -0.03 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 83 1 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 84 1 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 85 1 0.02 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 86 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 89 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 90 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 91 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 93 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 94 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 97 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 99 8 -0.13 -0.18 0.31 0.02 0.03 -0.05 -0.00 -0.00 0.00 100 6 -0.14 0.24 -0.24 0.02 -0.04 0.04 0.00 0.00 -0.00 101 1 -0.10 0.12 -0.15 0.02 -0.02 0.03 0.00 -0.00 -0.00 102 6 0.29 0.01 -0.25 -0.05 -0.00 0.04 0.00 -0.00 -0.00 103 1 0.22 -0.06 -0.08 -0.04 0.01 0.01 0.00 -0.00 0.00 104 1 0.06 0.10 -0.10 0.00 -0.02 0.01 0.00 0.00 -0.00 105 6 0.12 -0.12 0.05 -0.02 0.02 -0.01 0.00 -0.00 0.00 106 1 0.17 -0.05 -0.05 -0.03 0.01 0.01 0.00 0.00 -0.00 107 1 0.14 -0.12 0.05 -0.02 0.02 -0.01 -0.00 -0.00 0.00 108 6 -0.15 0.07 0.05 0.02 -0.01 -0.01 -0.00 0.00 -0.00 109 1 -0.10 0.32 0.24 0.02 -0.05 -0.04 0.00 -0.00 0.00 110 1 0.12 0.14 -0.22 -0.02 -0.03 0.04 -0.00 0.00 -0.00 111 1 0.14 -0.09 0.04 -0.02 0.01 -0.00 -0.00 0.00 -0.00 151 152 153 A A A Frequencies -- 1115.2338 1119.0794 1122.6696 Red. masses -- 1.7682 1.6239 1.3770 Frc consts -- 1.2957 1.1982 1.0225 IR Inten -- 3.4508 10.0838 2.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.05 -0.00 -0.04 0.01 -0.02 0.00 2 1 0.13 -0.11 -0.05 -0.07 0.08 0.02 0.01 -0.01 0.01 3 8 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 6 6 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 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0.02 0.01 -0.01 0.01 0.01 0.01 30 1 -0.04 0.18 -0.05 0.02 0.07 0.03 0.10 -0.01 0.11 31 1 -0.11 -0.10 -0.01 0.01 -0.02 0.04 0.18 -0.00 0.21 32 6 0.02 -0.01 -0.03 -0.01 -0.05 0.03 -0.01 -0.02 0.05 33 1 -0.05 -0.09 -0.05 0.12 -0.07 -0.07 0.10 -0.12 -0.11 34 1 0.04 -0.10 -0.06 -0.12 0.01 -0.08 -0.12 0.01 -0.07 35 6 -0.08 -0.01 -0.01 -0.04 0.04 -0.03 0.00 0.04 -0.02 36 1 -0.22 0.05 0.10 -0.11 0.23 -0.12 -0.16 0.35 -0.11 37 6 0.02 -0.04 0.04 0.03 -0.06 0.02 0.03 -0.04 -0.00 38 1 -0.03 0.01 -0.08 -0.09 -0.02 -0.16 0.07 0.07 -0.11 39 1 -0.04 0.04 0.13 -0.08 0.03 0.16 -0.02 0.03 0.08 40 6 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.05 -0.01 0.06 41 1 0.09 -0.10 -0.06 0.08 0.03 -0.09 -0.05 0.18 -0.01 42 1 0.12 0.03 -0.06 0.07 -0.06 -0.07 0.04 -0.20 -0.11 43 6 -0.03 -0.05 -0.06 -0.02 -0.05 -0.02 -0.01 0.01 0.02 44 1 -0.18 0.09 -0.00 -0.15 -0.00 0.09 0.02 -0.05 0.04 45 1 0.16 0.04 0.02 0.09 -0.08 0.14 -0.10 -0.12 0.14 46 6 0.04 0.07 0.00 -0.02 0.05 0.00 -0.04 0.01 -0.04 47 1 0.04 0.27 0.13 -0.15 0.35 0.03 -0.24 0.12 -0.22 48 6 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.01 49 1 0.07 -0.05 0.04 -0.05 0.06 -0.07 0.00 -0.04 0.06 50 1 0.06 -0.08 0.06 -0.09 0.07 -0.06 0.08 -0.03 0.03 51 6 -0.05 -0.02 0.03 0.05 -0.00 -0.01 -0.02 0.02 0.00 52 1 -0.26 -0.04 0.06 0.34 -0.02 -0.10 -0.21 0.07 0.09 53 6 -0.05 0.00 0.00 0.01 0.02 -0.03 0.01 -0.01 0.04 54 6 0.02 0.02 -0.01 -0.03 -0.03 0.02 0.02 0.02 -0.02 55 1 0.12 -0.04 -0.01 -0.11 0.04 -0.05 0.02 -0.01 0.06 56 1 0.03 -0.06 -0.08 0.05 0.05 0.07 -0.07 -0.01 -0.02 57 6 0.05 0.04 0.01 -0.05 -0.03 0.00 0.02 0.01 -0.01 58 1 0.01 -0.12 -0.06 -0.02 0.09 0.16 0.02 -0.01 -0.15 59 1 -0.10 0.13 -0.01 0.08 -0.12 0.06 -0.02 0.04 -0.06 60 6 -0.03 -0.03 -0.04 0.03 0.03 0.02 -0.01 -0.02 -0.00 61 1 -0.21 -0.09 -0.08 0.10 0.17 -0.01 0.07 -0.11 0.06 62 6 0.01 -0.03 0.03 0.00 0.02 -0.02 -0.01 -0.00 -0.00 63 1 -0.09 -0.02 0.06 0.05 0.02 -0.02 -0.00 -0.01 -0.01 64 1 0.02 0.06 -0.03 -0.00 -0.00 0.02 -0.02 -0.06 -0.03 65 6 0.03 -0.02 -0.05 -0.05 0.01 0.04 0.03 -0.01 -0.01 66 1 -0.10 0.04 -0.11 0.10 -0.06 0.11 -0.05 0.03 -0.05 67 1 0.04 0.06 0.09 -0.07 -0.13 -0.09 0.05 0.10 0.04 68 6 0.02 -0.00 -0.02 -0.02 -0.01 0.05 0.00 0.01 -0.04 69 1 0.08 -0.01 0.01 -0.10 0.09 -0.03 0.09 -0.08 0.03 70 1 0.07 0.07 0.04 0.03 -0.11 -0.06 -0.07 0.07 0.04 71 6 -0.01 0.05 0.02 0.02 -0.03 -0.04 -0.01 0.00 0.03 72 1 -0.13 0.12 0.07 0.10 -0.04 -0.20 -0.05 -0.01 0.18 73 1 0.03 0.03 -0.00 0.01 -0.07 0.04 -0.01 0.00 -0.00 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 80 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 82 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 83 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 84 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 86 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 88 1 0.01 0.01 0.01 0.03 0.02 0.03 0.00 0.00 0.00 89 1 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 90 1 -0.01 -0.01 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 91 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 92 1 -0.01 0.01 -0.01 -0.02 0.03 -0.03 -0.00 0.00 -0.00 93 1 -0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.00 0.00 94 1 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 96 1 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.00 0.00 0.00 97 1 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 98 1 0.01 -0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 99 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 100 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 101 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 102 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 103 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 104 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 105 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 106 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 107 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 108 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 110 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 111 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1124.2994 1124.3968 1129.3384 Red. masses -- 1.3434 1.3426 1.0240 Frc consts -- 1.0005 1.0001 0.7695 IR Inten -- 0.8450 4.5907 0.0870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.00 0.00 0.00 3 8 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.06 -0.04 -0.00 0.02 0.01 0.00 0.01 0.00 0.00 24 1 -0.04 0.17 0.13 0.01 -0.06 -0.05 -0.02 0.01 -0.03 25 1 0.09 -0.04 -0.16 -0.04 0.02 0.06 -0.00 -0.02 0.03 26 6 0.05 0.05 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 27 6 0.05 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 28 1 0.35 0.11 -0.10 -0.13 -0.06 0.03 0.32 0.20 -0.02 29 6 -0.04 0.02 0.03 0.02 -0.01 -0.01 0.01 -0.00 0.01 30 1 -0.04 -0.11 -0.06 0.02 0.04 0.03 -0.26 0.02 -0.30 31 1 -0.01 0.12 -0.11 0.01 -0.05 0.05 -0.01 -0.00 -0.01 32 6 -0.00 -0.04 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 33 1 0.12 0.02 0.00 -0.04 -0.02 -0.01 0.02 0.02 0.01 34 1 -0.06 0.19 0.09 0.02 -0.07 -0.04 -0.02 -0.02 -0.03 35 6 0.01 -0.00 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 36 1 0.29 -0.11 -0.27 -0.12 0.07 0.09 -0.10 -0.22 0.32 37 6 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 38 1 -0.25 -0.17 0.03 0.10 0.07 -0.02 0.05 0.03 -0.00 39 1 -0.05 -0.05 -0.03 0.02 0.02 0.02 0.35 0.23 -0.01 40 6 -0.04 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 41 1 0.11 -0.08 -0.08 -0.04 0.04 0.03 -0.03 0.01 0.03 42 1 0.04 0.06 -0.01 -0.01 -0.03 -0.01 0.02 -0.00 -0.02 43 6 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 44 1 -0.02 -0.05 0.07 0.01 0.02 -0.03 -0.07 -0.24 0.32 45 1 -0.00 -0.10 0.14 -0.00 0.03 -0.04 -0.02 -0.02 0.03 46 6 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.01 47 1 -0.01 0.22 0.17 -0.01 -0.07 -0.07 -0.27 0.01 -0.33 48 6 -0.01 0.02 0.01 0.00 0.06 0.04 -0.00 0.00 -0.00 49 1 0.07 -0.04 0.01 0.16 -0.01 -0.09 -0.00 -0.00 0.00 50 1 -0.01 -0.05 0.04 -0.17 -0.07 0.03 0.00 -0.00 0.00 51 6 -0.01 -0.00 -0.02 0.01 -0.03 -0.04 0.00 0.00 -0.00 52 1 -0.19 -0.06 -0.03 -0.05 -0.24 -0.23 -0.00 0.01 0.01 53 6 0.00 -0.04 0.01 -0.02 -0.06 -0.03 -0.00 -0.00 0.00 54 6 0.01 0.04 -0.02 -0.01 0.07 -0.01 0.00 0.00 -0.00 55 1 0.11 -0.04 0.05 0.21 -0.09 0.02 0.00 -0.00 0.00 56 1 -0.12 -0.02 -0.03 -0.14 -0.04 -0.06 -0.00 0.00 0.00 57 6 0.02 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 58 1 0.02 -0.03 -0.10 0.01 -0.05 0.02 0.00 0.00 -0.01 59 1 -0.02 0.03 -0.02 -0.01 -0.00 0.05 0.00 0.00 -0.01 60 6 -0.01 -0.03 0.01 0.00 -0.03 0.03 0.00 -0.00 -0.00 61 1 -0.04 -0.18 0.06 -0.22 -0.24 0.05 0.00 -0.01 0.01 62 6 -0.01 0.01 -0.00 -0.03 0.03 -0.01 -0.00 0.00 -0.00 63 1 0.03 0.02 -0.00 0.08 0.06 0.00 0.00 0.01 0.00 64 1 -0.01 0.05 0.09 0.01 0.21 0.29 -0.00 -0.00 0.00 65 6 0.00 0.01 -0.00 -0.04 0.03 0.02 0.00 0.00 -0.00 66 1 0.01 0.06 -0.03 0.11 0.11 0.03 -0.00 -0.01 0.00 67 1 0.03 0.13 -0.04 -0.01 0.13 -0.16 0.00 0.00 -0.00 68 6 0.01 0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 -0.00 69 1 -0.02 -0.07 0.01 -0.21 -0.07 -0.04 0.00 -0.00 0.00 70 1 -0.08 0.02 0.01 -0.04 -0.06 -0.03 -0.00 0.00 0.00 71 6 0.01 0.00 0.02 0.04 0.00 -0.01 0.00 -0.00 0.00 72 1 0.14 -0.10 0.09 0.41 -0.21 -0.10 0.00 -0.00 -0.00 73 1 0.00 -0.01 0.01 0.02 0.02 0.00 0.00 -0.00 -0.00 74 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 80 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 81 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 83 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 84 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 85 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 86 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 87 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 88 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 89 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 91 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 94 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 97 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 98 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 99 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 100 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 102 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 103 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 104 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 105 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 106 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 107 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 108 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 110 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 111 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 1129.6514 1135.0401 1136.5109 Red. masses -- 1.0230 1.0188 1.0243 Frc consts -- 0.7692 0.7734 0.7795 IR Inten -- 0.0241 0.9019 1.0480 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 1 -0.00 0.00 -0.00 0.02 -0.03 -0.01 -0.02 0.02 0.01 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 0.17 -0.25 0.04 0.02 -0.03 0.00 25 1 -0.00 0.00 0.00 -0.18 0.28 -0.05 -0.01 0.01 0.00 26 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.01 0.00 0.00 -0.09 -0.09 -0.02 -0.02 0.01 0.02 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 30 1 -0.01 0.00 -0.01 -0.12 0.01 -0.14 -0.01 0.01 -0.01 31 1 0.00 -0.00 0.00 0.21 -0.02 0.25 0.00 -0.01 0.01 32 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.04 -0.25 -0.20 -0.01 -0.01 -0.00 34 1 -0.00 -0.00 -0.00 0.04 0.23 0.19 0.00 0.01 0.01 35 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 36 1 -0.00 -0.00 0.01 0.01 0.07 -0.08 -0.00 0.00 0.01 37 6 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.25 -0.16 0.01 -0.01 -0.01 -0.01 39 1 0.01 0.01 0.00 0.17 0.11 -0.01 0.01 0.01 0.00 40 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 41 1 -0.00 0.00 0.00 0.23 -0.05 -0.20 0.01 -0.00 -0.01 42 1 -0.00 -0.00 0.00 -0.22 0.05 0.18 -0.02 0.01 0.02 43 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 44 1 -0.00 -0.01 0.01 -0.03 -0.11 0.13 -0.01 -0.00 0.01 45 1 -0.00 0.00 -0.00 0.04 0.17 -0.22 0.01 0.02 -0.02 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 47 1 -0.01 -0.00 -0.01 0.06 -0.01 0.06 0.01 -0.01 0.01 48 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 49 1 0.03 -0.03 0.04 -0.01 0.01 -0.01 0.25 -0.19 0.15 50 1 -0.02 0.04 -0.03 -0.01 0.00 -0.00 -0.22 0.14 -0.13 51 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 -0.06 -0.30 -0.27 0.02 -0.00 -0.01 -0.06 -0.10 -0.08 53 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 54 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 55 1 -0.03 0.01 0.04 0.01 -0.01 -0.02 -0.22 0.11 0.19 56 1 0.02 -0.02 -0.03 0.01 -0.00 -0.00 0.18 -0.11 -0.16 57 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.00 58 1 -0.00 -0.01 0.05 -0.00 -0.01 0.02 -0.02 -0.06 0.26 59 1 -0.03 -0.07 0.39 -0.01 0.00 0.01 0.01 0.04 -0.18 60 6 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 61 1 0.10 0.37 -0.13 -0.04 0.02 -0.02 0.01 0.03 -0.01 62 6 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 63 1 -0.05 -0.29 -0.26 -0.01 -0.01 -0.00 0.04 0.18 0.15 64 1 -0.01 -0.05 -0.04 0.01 0.03 0.01 -0.04 -0.21 -0.18 65 6 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 66 1 0.08 0.37 -0.13 -0.00 0.01 -0.01 -0.03 -0.18 0.07 67 1 0.01 0.05 -0.02 -0.00 -0.03 0.02 0.06 0.31 -0.13 68 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 69 1 0.04 0.03 0.00 -0.03 -0.00 -0.01 0.27 0.12 0.04 70 1 -0.03 -0.03 -0.01 0.03 0.01 0.00 -0.28 -0.13 -0.05 71 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 72 1 -0.04 -0.07 0.40 -0.01 0.01 -0.03 0.04 -0.04 0.07 73 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 74 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 78 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 79 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 80 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 82 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 83 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 84 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 88 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 90 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 91 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 92 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 93 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 94 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 95 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 96 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 97 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 98 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 99 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 100 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 101 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 103 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 104 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 105 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 106 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 107 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 108 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 109 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 110 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 111 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 160 161 162 A A A Frequencies -- 1143.0987 1153.1977 1155.4655 Red. masses -- 1.4957 3.4362 1.7443 Frc consts -- 1.1515 2.6924 1.3721 IR Inten -- 34.2553 24.2557 2.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.01 -0.09 0.07 0.06 0.00 -0.00 -0.00 2 1 -0.25 0.26 0.11 -0.29 0.22 0.11 0.01 -0.00 -0.00 3 8 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 6 6 0.02 -0.01 -0.07 -0.08 0.05 -0.01 0.00 -0.00 0.00 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 -0.00 0.10 10 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.24 -0.05 -0.31 11 1 0.00 0.00 0.00 0.02 0.01 0.01 0.34 0.05 0.11 12 6 0.00 0.00 0.00 0.01 0.00 -0.00 0.12 0.02 -0.03 13 1 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.21 -0.06 -0.35 14 1 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.02 -0.03 0.38 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 17 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 21 6 -0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 22 6 -0.01 -0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.02 0.01 -0.01 0.04 -0.00 0.00 -0.00 24 1 0.06 -0.10 0.03 -0.01 -0.02 0.02 0.00 -0.00 -0.00 25 1 0.01 -0.00 0.02 0.04 -0.04 0.04 -0.00 0.00 -0.00 26 6 0.05 -0.08 -0.04 0.09 -0.15 -0.10 -0.00 0.01 0.00 27 6 -0.02 0.03 -0.01 -0.04 0.06 -0.01 0.00 -0.00 0.00 28 1 -0.13 0.15 0.16 -0.10 0.17 0.12 0.00 -0.01 -0.00 29 6 0.02 -0.02 -0.01 0.04 -0.04 -0.02 -0.00 0.00 0.00 30 1 -0.01 0.06 0.01 0.01 0.10 0.04 0.00 -0.00 -0.00 31 1 -0.07 -0.06 -0.03 -0.10 -0.11 -0.04 0.00 0.00 0.00 32 6 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 33 1 -0.01 0.05 0.03 0.02 0.11 0.06 -0.00 -0.00 -0.00 34 1 0.00 0.02 0.02 -0.03 0.06 0.05 0.00 -0.00 -0.00 35 6 -0.00 0.03 0.03 0.00 0.07 0.05 -0.00 -0.00 -0.00 36 1 -0.00 0.01 0.05 0.02 0.06 0.03 -0.00 -0.00 -0.00 37 6 0.02 -0.02 -0.01 0.03 -0.05 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.07 -0.05 -0.02 -0.14 0.00 0.00 0.01 39 1 0.01 0.04 0.05 -0.03 0.05 0.10 0.00 -0.00 -0.00 40 6 0.01 0.01 -0.01 0.04 0.02 -0.01 -0.00 -0.00 0.00 41 1 0.04 -0.00 -0.03 0.03 0.03 -0.01 -0.00 -0.00 0.00 42 1 -0.12 0.05 0.10 -0.06 0.00 0.02 0.00 0.00 0.00 43 6 0.01 -0.03 -0.01 0.02 -0.04 -0.02 -0.00 0.00 0.00 44 1 -0.06 0.00 0.04 -0.08 0.03 0.04 0.00 -0.00 -0.00 45 1 0.10 0.10 -0.12 0.11 0.01 -0.00 -0.00 0.00 -0.00 46 6 -0.03 0.02 0.02 -0.07 0.03 0.04 0.00 -0.00 -0.00 47 1 0.03 -0.03 0.06 -0.09 0.13 0.08 0.00 -0.01 -0.00 48 6 -0.02 0.01 -0.02 -0.01 -0.03 0.04 0.00 0.00 -0.00 49 1 0.00 -0.01 0.03 0.01 -0.05 0.03 0.00 0.00 -0.00 50 1 0.19 -0.13 0.11 -0.07 0.05 -0.02 0.00 0.00 -0.00 51 6 0.04 -0.01 0.00 -0.06 0.05 -0.04 0.00 -0.00 0.00 52 1 -0.20 0.06 0.13 -0.18 0.01 -0.05 0.00 -0.00 0.00 53 6 -0.08 0.01 0.03 0.25 -0.05 0.00 -0.00 0.00 0.00 54 6 0.02 0.01 0.02 -0.01 -0.03 -0.05 0.00 0.00 0.00 55 1 0.01 0.01 0.04 -0.01 -0.03 -0.05 -0.00 0.00 0.00 56 1 -0.19 0.08 0.14 -0.02 0.04 0.01 0.00 -0.00 -0.00 57 6 -0.03 -0.00 0.01 0.06 -0.01 0.00 -0.00 0.00 -0.00 58 1 0.01 0.13 -0.31 0.03 -0.14 0.03 -0.00 0.00 0.00 59 1 0.04 -0.05 0.04 -0.08 0.07 0.02 0.00 -0.00 -0.00 60 6 0.03 -0.02 -0.03 -0.07 0.05 0.05 0.00 -0.00 -0.00 61 1 0.37 -0.14 0.14 -0.29 0.08 -0.03 0.00 -0.00 0.00 62 6 -0.03 0.02 -0.01 0.07 -0.03 0.00 -0.00 0.00 0.00 63 1 0.06 -0.00 -0.04 -0.13 -0.04 0.03 0.00 0.00 -0.00 64 1 -0.06 -0.12 -0.02 0.11 0.19 -0.02 -0.00 -0.00 -0.00 65 6 -0.02 0.00 0.01 0.06 -0.02 -0.00 -0.00 0.00 -0.00 66 1 0.05 0.01 0.03 -0.11 -0.02 -0.05 0.00 0.00 0.00 67 1 0.00 0.09 -0.09 0.07 0.09 0.10 -0.00 -0.00 -0.00 68 6 -0.00 -0.02 -0.02 0.02 0.04 0.02 -0.00 -0.00 -0.00 69 1 0.14 -0.00 0.02 -0.19 -0.04 -0.01 0.01 0.00 0.00 70 1 -0.11 -0.02 0.00 -0.07 -0.04 -0.03 0.00 0.00 0.00 71 6 0.04 0.01 0.01 -0.10 -0.03 -0.02 0.00 0.00 0.00 72 1 0.07 -0.05 0.15 -0.04 -0.05 -0.08 -0.00 0.00 0.00 73 1 0.11 -0.16 0.06 -0.22 0.02 -0.04 0.00 -0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.02 -0.09 77 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.03 0.07 78 1 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.25 0.17 79 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.09 -0.29 -0.06 80 1 0.00 0.00 0.00 0.01 -0.00 0.00 0.25 -0.05 0.04 81 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.19 0.19 -0.11 82 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 0.00 83 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 84 1 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 85 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 86 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 87 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 88 1 0.01 0.00 0.01 -0.03 -0.03 -0.03 0.00 0.00 0.00 89 1 -0.01 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 90 1 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 91 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 92 1 -0.01 0.01 -0.01 0.02 -0.03 0.03 -0.00 0.00 -0.00 93 1 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 94 1 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 96 1 -0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 97 1 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 98 1 0.00 -0.01 -0.00 -0.02 0.05 0.02 0.00 -0.00 -0.00 99 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 100 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 101 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 102 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 103 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 104 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 105 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 106 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 107 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 108 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 110 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 111 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 163 164 165 A A A Frequencies -- 1164.6392 1164.8413 1165.8446 Red. masses -- 1.7596 1.7720 2.2349 Frc consts -- 1.4062 1.4166 1.7897 IR Inten -- 1.9513 1.2851 42.9293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.03 -0.00 -0.02 0.16 -0.02 -0.11 2 1 0.01 -0.02 -0.01 -0.05 0.06 0.02 -0.21 0.26 0.09 3 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.01 4 3 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 6 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.05 0.04 -0.05 7 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 14 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 15 6 -0.01 -0.05 -0.03 0.02 0.09 0.06 -0.01 -0.03 -0.02 16 1 0.08 -0.03 0.17 -0.14 0.06 -0.29 0.04 -0.02 0.10 17 1 -0.06 0.14 -0.13 0.12 -0.25 0.23 -0.03 0.07 -0.07 18 6 0.03 0.03 0.04 -0.05 -0.06 -0.07 0.02 0.02 0.02 19 1 0.03 -0.16 0.06 -0.05 0.28 -0.10 0.02 -0.09 0.03 20 1 -0.08 0.10 -0.13 0.14 -0.18 0.23 -0.04 0.05 -0.07 21 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.01 0.03 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.02 0.04 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.01 24 1 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.10 -0.12 0.05 25 1 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.06 -0.08 -0.01 26 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.05 0.11 0.04 27 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.04 -0.03 -0.01 28 1 -0.01 -0.00 -0.00 -0.01 0.02 0.03 -0.03 0.08 0.13 29 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.03 0.02 30 1 0.00 0.00 0.01 0.01 -0.02 0.01 0.03 -0.08 0.01 31 1 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.01 0.10 -0.09 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.03 33 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.06 0.00 0.01 34 1 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.04 -0.10 -0.11 35 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.05 36 1 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.04 -0.02 -0.01 37 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 38 1 -0.01 -0.01 -0.00 0.03 0.02 0.01 0.13 0.09 0.04 39 1 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.05 -0.03 40 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 41 1 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.09 0.01 0.06 42 1 0.01 -0.00 -0.01 -0.04 0.00 0.03 -0.16 0.02 0.14 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.03 44 1 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.02 -0.07 0.06 45 1 0.00 -0.00 0.00 0.00 0.04 -0.05 -0.00 0.15 -0.20 46 6 -0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.03 47 1 0.00 0.01 0.01 0.03 -0.07 -0.02 0.13 -0.31 -0.10 48 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 49 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.04 -0.06 0.05 50 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.05 -0.05 0.06 51 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.02 52 1 0.01 -0.00 -0.00 -0.05 0.01 0.01 -0.24 0.02 0.03 53 6 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.11 -0.02 -0.00 54 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 55 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.01 56 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.07 0.06 0.08 57 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 58 1 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.14 59 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.01 0.06 60 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.03 0.03 0.01 61 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.02 0.04 62 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.03 -0.01 0.00 63 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.02 0.01 64 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.05 0.06 -0.04 65 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 66 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.00 67 1 -0.00 -0.01 0.00 0.01 0.03 -0.00 0.05 0.13 -0.01 68 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 69 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.09 -0.01 -0.01 70 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.09 -0.06 -0.03 71 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.02 72 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.04 -0.06 -0.03 73 1 0.00 0.01 -0.01 -0.02 -0.05 0.02 -0.07 -0.22 0.12 74 6 0.02 0.04 0.04 -0.03 -0.07 -0.08 0.01 0.02 0.02 75 6 -0.02 -0.04 -0.04 0.04 0.07 0.08 -0.01 -0.02 -0.02 76 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 77 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 79 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 80 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 81 1 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 82 1 -0.05 -0.11 -0.01 0.09 0.20 0.02 -0.02 -0.07 -0.00 83 1 0.09 0.09 -0.06 -0.17 -0.16 0.11 0.05 0.05 -0.03 84 1 0.13 -0.06 -0.02 -0.24 0.10 0.03 0.07 -0.03 -0.01 85 1 -0.08 0.09 0.07 0.14 -0.16 -0.12 -0.04 0.05 0.03 86 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.02 87 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 88 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.06 0.05 0.07 89 1 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.06 -0.01 0.01 90 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 91 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 92 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.05 0.06 -0.07 93 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.04 0.04 94 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.05 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 96 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.01 0.04 97 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.05 0.02 0.02 98 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.04 -0.10 -0.03 99 8 -0.01 0.02 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 100 6 -0.06 -0.08 -0.04 -0.03 -0.04 -0.02 0.00 0.01 0.00 101 1 0.15 0.19 -0.24 0.08 0.11 -0.13 -0.02 -0.01 0.02 102 6 0.06 0.05 0.09 0.03 0.03 0.05 -0.01 -0.00 -0.01 103 1 0.12 0.19 -0.30 0.07 0.10 -0.16 -0.01 -0.02 0.03 104 1 -0.20 -0.24 0.09 -0.11 -0.13 0.05 0.01 0.02 -0.00 105 6 0.07 0.08 0.05 0.04 0.04 0.03 -0.01 -0.01 -0.01 106 1 0.13 -0.21 0.10 0.07 -0.11 0.05 -0.02 0.02 -0.01 107 1 -0.21 0.09 -0.13 -0.11 0.05 -0.07 0.02 -0.01 0.01 108 6 -0.07 -0.07 -0.06 -0.04 -0.04 -0.03 0.01 0.01 0.01 109 1 -0.00 0.10 0.19 -0.00 0.06 0.10 0.00 -0.01 -0.02 110 1 0.15 -0.11 -0.18 0.08 -0.06 -0.10 -0.02 0.01 0.02 111 1 -0.04 -0.04 0.31 -0.02 -0.03 0.17 0.01 -0.01 -0.02 166 167 168 A A A Frequencies -- 1195.7154 1199.0292 1200.7346 Red. masses -- 1.3839 1.3594 1.2372 Frc consts -- 1.1658 1.1515 1.0509 IR Inten -- 9.8935 9.2041 2.8517 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 0.01 -0.02 0.01 2 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 0.03 0.07 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 7 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.08 -0.00 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.07 -0.08 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.05 -0.08 0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.04 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.10 -0.04 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.33 0.16 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 24 1 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.10 -0.15 0.06 25 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.08 -0.13 0.06 26 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.05 27 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 28 1 0.00 -0.00 -0.00 -0.02 0.02 0.04 -0.12 0.17 0.22 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 30 1 -0.00 0.00 -0.00 0.02 -0.00 0.02 0.11 -0.01 0.13 31 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 -0.15 0.03 -0.20 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 33 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.08 0.01 0.01 34 1 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.16 0.10 35 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 36 1 -0.00 0.00 0.00 0.03 -0.01 -0.02 0.15 -0.03 -0.15 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 38 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.05 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.01 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 41 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.12 0.08 0.08 42 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.07 -0.01 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 44 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.10 0.12 45 1 0.00 -0.00 0.00 0.00 0.02 -0.03 0.01 0.14 -0.19 46 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 47 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.06 -0.11 -0.14 48 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 49 1 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.07 0.09 -0.09 50 1 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.10 0.10 -0.09 51 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 52 1 0.02 0.00 -0.00 0.03 -0.00 -0.01 0.28 -0.01 -0.08 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.04 54 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 55 1 0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.15 -0.07 -0.04 56 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.02 -0.04 57 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 58 1 -0.00 -0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.07 0.21 59 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.03 -0.15 60 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 61 1 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.12 -0.13 0.01 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 63 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 64 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.07 0.01 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 66 1 0.00 0.01 -0.00 0.00 0.02 -0.01 0.03 0.16 -0.06 67 1 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.05 -0.23 0.10 68 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 69 1 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.05 0.04 70 1 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 0.07 0.02 71 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 72 1 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.16 0.07 0.14 73 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 74 6 -0.08 0.06 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 0.01 -0.09 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 78 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 82 1 0.58 -0.32 0.11 0.00 -0.00 0.00 -0.01 0.01 -0.00 83 1 -0.28 0.14 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 1 0.03 0.03 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.16 0.31 -0.29 0.00 0.00 -0.00 -0.00 -0.01 0.01 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 91 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 93 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 94 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 95 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 96 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 97 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 99 8 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 100 6 0.00 -0.00 -0.00 -0.02 0.00 0.04 0.00 0.00 -0.00 101 1 0.00 -0.00 -0.00 0.15 -0.25 0.16 -0.02 0.03 -0.01 102 6 -0.00 -0.00 -0.00 0.02 0.09 -0.01 -0.00 -0.01 0.00 103 1 -0.00 -0.00 0.00 0.07 0.09 -0.09 -0.01 -0.01 0.01 104 1 0.00 0.00 -0.00 0.14 -0.05 -0.11 -0.02 0.00 0.01 105 6 0.00 0.00 0.00 0.01 0.01 -0.09 -0.00 -0.00 0.01 106 1 0.00 -0.00 -0.00 -0.09 0.02 0.05 0.01 0.00 -0.00 107 1 0.00 -0.00 -0.00 -0.27 0.06 0.34 0.04 -0.01 -0.04 108 6 -0.00 0.00 -0.00 0.00 -0.08 0.06 0.00 0.01 -0.01 109 1 0.00 -0.00 0.00 -0.17 0.56 -0.37 0.02 -0.06 0.05 110 1 -0.00 0.00 -0.00 0.10 -0.25 0.15 -0.01 0.03 -0.01 111 1 -0.00 0.00 -0.00 -0.08 0.06 -0.03 0.01 -0.00 -0.00 169 170 171 A A A Frequencies -- 1206.5561 1211.5770 1213.6776 Red. masses -- 1.2211 1.2472 1.3649 Frc consts -- 1.0473 1.0787 1.1846 IR Inten -- 3.8738 3.6660 8.1093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 -0.00 0.02 0.00 0.00 -0.00 2 1 -0.10 0.05 0.04 -0.00 -0.05 0.00 -0.00 0.01 0.00 3 8 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.04 -0.02 -0.01 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 8 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.05 -0.08 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.15 -0.05 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.02 0.08 13 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.10 -0.01 0.23 14 1 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.08 -0.11 -0.01 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.02 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 24 1 -0.11 0.21 0.02 -0.02 0.05 0.03 -0.00 0.00 -0.00 25 1 0.06 -0.06 -0.07 0.07 -0.09 -0.00 -0.00 0.01 -0.00 26 6 0.07 0.01 0.01 0.03 0.01 -0.02 -0.00 -0.00 0.00 27 6 0.02 0.03 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 28 1 0.22 0.03 -0.11 0.06 0.10 0.04 -0.00 -0.01 -0.01 29 6 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 30 1 -0.12 0.01 -0.15 -0.01 0.00 -0.01 -0.00 0.00 -0.00 31 1 0.19 0.01 0.20 0.03 0.02 0.01 0.00 -0.00 0.00 32 6 -0.04 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 33 1 -0.05 -0.16 -0.14 -0.00 -0.11 -0.09 -0.00 0.00 0.00 34 1 -0.06 -0.12 -0.11 -0.03 0.05 0.02 0.00 -0.01 -0.00 35 6 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 36 1 -0.25 0.24 0.08 -0.05 0.12 -0.05 -0.00 -0.00 0.01 37 6 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 38 1 0.26 0.16 0.01 0.12 0.08 -0.02 -0.00 -0.00 0.00 39 1 -0.18 -0.11 0.01 -0.09 -0.06 0.00 0.00 0.00 -0.00 40 6 -0.02 -0.02 -0.02 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 41 1 0.01 -0.08 0.01 -0.06 -0.00 0.06 0.01 -0.00 -0.00 42 1 -0.18 0.09 0.18 -0.07 0.01 0.06 0.00 0.00 -0.00 43 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 44 1 -0.02 -0.01 0.03 -0.02 -0.06 0.08 0.00 0.00 -0.01 45 1 0.08 0.03 -0.02 0.05 0.08 -0.10 -0.00 -0.01 0.01 46 6 0.01 0.01 0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 47 1 0.16 -0.21 0.08 0.05 -0.16 -0.04 0.00 0.01 0.00 48 6 0.02 0.01 0.00 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 49 1 0.00 0.03 -0.05 -0.16 0.08 -0.01 -0.01 0.01 -0.00 50 1 -0.09 0.06 -0.06 0.19 -0.06 0.06 0.01 -0.00 0.00 51 6 -0.01 -0.01 -0.01 0.01 0.02 0.03 0.00 0.00 0.00 52 1 0.14 -0.04 -0.08 0.02 0.16 0.15 0.01 0.01 0.01 53 6 0.00 -0.04 0.01 -0.03 0.07 0.04 -0.00 0.00 0.00 54 6 0.00 0.02 -0.00 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 55 1 0.08 -0.04 -0.00 0.02 -0.02 -0.11 0.01 -0.00 -0.01 56 1 -0.11 0.02 0.03 0.22 -0.09 -0.14 0.01 -0.01 -0.01 57 6 0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 58 1 -0.00 -0.05 0.07 -0.03 0.04 0.19 -0.00 -0.00 0.02 59 1 -0.00 0.01 -0.06 0.02 0.01 -0.12 0.00 0.00 -0.01 60 6 -0.01 -0.02 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.00 61 1 -0.00 -0.12 0.05 -0.25 0.14 -0.16 -0.02 0.00 -0.01 62 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 63 1 0.01 0.05 0.05 -0.02 -0.17 -0.16 -0.00 -0.01 -0.01 64 1 -0.03 -0.09 -0.05 0.04 0.23 0.22 0.00 0.01 0.01 65 6 0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 66 1 0.03 0.12 -0.04 -0.02 -0.12 0.05 -0.00 -0.00 0.00 67 1 -0.04 -0.17 0.06 0.06 0.20 -0.03 0.00 0.00 0.00 68 6 -0.01 0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.00 -0.00 69 1 0.13 0.05 0.03 -0.01 -0.08 -0.00 0.01 -0.00 0.00 70 1 0.03 0.05 0.02 -0.24 -0.11 -0.03 -0.02 -0.01 -0.00 71 6 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 72 1 -0.15 0.08 0.06 0.27 -0.18 0.12 0.01 -0.01 0.02 73 1 0.00 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 0.00 74 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.09 0.02 0.01 77 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.08 78 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.21 0.25 -0.11 79 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.16 0.01 -0.11 80 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.18 0.53 0.51 81 1 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.26 -0.19 82 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 83 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 84 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 85 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 86 6 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 87 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 88 1 -0.00 -0.01 -0.01 -0.02 -0.00 -0.02 0.00 0.00 0.00 89 1 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 90 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 91 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 92 1 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 93 1 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 94 1 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 95 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 96 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 97 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 98 1 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 99 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 100 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 101 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 102 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 103 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 104 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 105 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 106 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 107 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 110 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 111 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 172 173 174 A A A Frequencies -- 1217.7839 1224.2728 1224.9586 Red. masses -- 1.2102 2.5619 1.4528 Frc consts -- 1.0574 2.2624 1.2844 IR Inten -- 24.0234 12.1461 1.5813 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 2 1 -0.18 0.24 0.09 0.00 0.00 0.00 0.01 -0.02 -0.01 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 3 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 0.04 0.06 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.01 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 15 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.06 -0.05 16 1 -0.00 -0.01 0.02 -0.01 -0.04 0.09 -0.03 -0.14 0.35 17 1 0.01 0.01 -0.02 0.02 0.07 -0.07 0.07 0.24 -0.27 18 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.03 -0.03 -0.09 19 1 -0.00 0.01 -0.00 -0.03 0.08 -0.03 -0.09 0.29 -0.11 20 1 0.02 -0.01 0.00 0.06 -0.04 0.04 0.19 -0.15 0.14 21 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.01 0.02 -0.02 0.01 -0.00 -0.00 -0.01 23 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.03 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 1 -0.11 0.16 -0.03 0.00 -0.00 -0.00 0.01 -0.01 0.00 26 6 -0.02 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 1 -0.04 -0.17 -0.13 0.01 0.00 -0.00 0.00 0.01 0.01 29 6 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.05 -0.00 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 31 1 0.04 -0.04 0.07 0.00 -0.00 0.01 -0.00 0.00 -0.00 32 6 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 -0.01 0.17 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 34 1 0.02 -0.16 -0.11 -0.00 -0.00 -0.00 -0.00 0.01 0.01 35 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.02 -0.15 0.15 -0.00 0.00 0.00 0.00 0.01 -0.01 37 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.12 -0.08 0.04 0.00 0.00 -0.00 0.01 0.00 -0.00 39 1 0.10 0.06 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 40 6 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.14 -0.02 -0.12 0.00 -0.00 -0.00 -0.01 0.00 0.01 42 1 0.02 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 43 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.04 0.12 -0.16 -0.00 0.00 -0.00 -0.00 -0.01 0.01 45 1 -0.05 -0.14 0.18 0.00 -0.00 0.00 0.00 0.01 -0.01 46 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.20 0.12 0.00 -0.00 0.00 -0.00 -0.01 -0.01 48 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 -0.11 0.09 -0.07 0.01 -0.01 0.00 0.01 -0.01 0.01 50 1 0.04 0.03 -0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.00 51 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 1 0.18 0.07 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 53 6 0.01 -0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 54 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.14 -0.07 -0.11 -0.00 0.00 0.01 0.00 -0.00 0.01 56 1 -0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 57 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 58 1 -0.02 -0.04 0.22 0.00 -0.00 -0.01 0.00 0.00 -0.01 59 1 0.01 0.03 -0.19 -0.00 -0.00 0.01 -0.00 -0.00 0.01 60 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 61 1 -0.20 -0.07 -0.04 0.01 -0.00 0.00 0.01 -0.01 0.01 62 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 63 1 -0.02 -0.07 -0.06 -0.00 0.01 0.01 0.00 0.01 0.01 64 1 -0.00 0.06 0.09 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 65 6 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 66 1 0.02 0.08 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 67 1 -0.00 -0.07 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 68 6 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 69 1 0.18 0.03 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 70 1 -0.20 -0.05 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 71 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 -0.00 -0.04 0.20 -0.01 0.01 -0.01 -0.01 0.01 -0.01 73 1 -0.03 -0.14 0.04 -0.00 0.01 -0.00 0.00 0.01 -0.00 74 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.04 0.01 75 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.06 76 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 79 1 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 80 1 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.02 0.02 81 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 1 -0.02 0.01 -0.00 -0.02 0.00 -0.00 -0.05 -0.00 -0.01 83 1 0.01 -0.01 0.00 0.07 -0.03 0.01 0.24 -0.09 0.03 84 1 -0.00 -0.01 0.01 -0.06 -0.06 0.07 -0.20 -0.23 0.23 85 1 0.00 0.00 -0.01 0.05 0.07 -0.09 0.19 0.27 -0.33 86 6 -0.01 0.00 0.02 -0.16 0.25 -0.11 0.05 0.01 0.07 87 6 0.01 -0.00 -0.01 0.07 -0.11 0.04 -0.02 0.00 -0.02 88 1 0.02 0.02 0.02 -0.13 0.26 -0.07 0.00 -0.03 0.00 89 1 -0.03 -0.00 0.01 0.18 0.31 0.28 -0.05 -0.05 -0.04 90 1 -0.02 -0.02 0.00 -0.25 -0.08 -0.33 -0.00 -0.01 0.03 91 6 0.01 -0.00 -0.01 0.03 -0.08 0.03 -0.01 -0.01 -0.03 92 1 -0.02 0.03 -0.02 0.02 0.07 0.09 0.01 0.05 0.03 93 1 -0.00 -0.02 0.02 0.08 -0.13 0.22 0.05 -0.00 0.04 94 1 -0.02 0.01 0.01 -0.07 0.06 0.04 -0.04 0.07 -0.07 95 6 0.01 0.00 -0.01 0.07 -0.06 0.05 -0.02 -0.00 -0.03 96 1 -0.01 -0.01 0.02 -0.05 0.20 -0.06 0.05 -0.12 -0.01 97 1 -0.02 0.01 0.01 0.09 -0.31 -0.17 -0.00 0.11 0.05 98 1 0.02 -0.04 -0.01 -0.10 -0.01 -0.17 0.05 -0.00 0.07 99 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 101 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 102 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 103 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.02 104 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 105 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 107 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 108 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 110 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 111 1 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 175 176 177 A A A Frequencies -- 1225.1063 1228.2082 1238.9702 Red. masses -- 2.4326 1.3590 1.1588 Frc consts -- 2.1511 1.2079 1.0480 IR Inten -- 10.8283 4.1275 3.7541 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 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 -0.02 8 8 0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.02 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.39 -0.09 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.44 0.12 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.01 13 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.22 0.33 -0.19 14 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.23 -0.41 0.28 15 6 -0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.06 -0.16 -0.00 0.01 -0.02 0.00 0.00 -0.00 17 1 -0.03 -0.11 0.12 -0.00 -0.01 0.01 -0.00 -0.01 0.01 18 6 0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.04 -0.13 0.05 0.01 -0.02 0.01 -0.01 -0.00 0.00 20 1 -0.09 0.07 -0.06 -0.01 0.01 -0.01 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 29 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 34 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.01 35 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 37 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 42 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 43 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 45 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 46 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 50 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 53 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 55 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 56 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 57 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 59 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 60 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 62 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 63 1 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 64 1 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 66 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 67 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 68 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 69 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 70 1 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 71 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 73 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 74 6 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.06 77 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.05 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.09 -0.07 79 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.21 -0.04 80 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.08 0.05 81 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 0.03 0.14 82 1 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 83 1 -0.11 0.04 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 84 1 0.09 0.10 -0.10 0.01 0.02 -0.02 0.00 0.00 -0.00 85 1 -0.08 -0.11 0.14 -0.01 -0.02 0.02 -0.00 -0.00 0.00 86 6 0.10 0.19 0.21 0.00 0.00 0.00 0.00 0.00 -0.00 87 6 -0.03 -0.06 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 -0.06 0.04 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 89 1 -0.08 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 90 1 -0.16 -0.10 -0.10 0.00 0.00 0.00 0.00 0.00 -0.00 91 6 -0.03 -0.09 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 92 1 0.04 0.23 0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 93 1 0.22 -0.09 0.28 0.00 0.00 -0.00 0.00 0.00 -0.00 94 1 -0.18 0.31 -0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 95 6 -0.04 -0.05 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 96 1 0.17 -0.33 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 97 1 0.04 0.21 0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 98 1 0.14 -0.02 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 99 8 -0.00 -0.00 -0.00 0.06 0.01 0.03 -0.00 -0.00 0.00 100 6 0.00 0.00 0.00 -0.08 -0.06 -0.02 -0.00 -0.00 -0.00 101 1 -0.00 -0.00 0.00 0.08 0.16 -0.17 0.00 -0.01 0.00 102 6 0.00 0.00 0.00 -0.07 -0.01 -0.06 -0.00 0.00 -0.00 103 1 0.01 0.00 -0.01 -0.28 -0.02 0.33 0.01 -0.00 -0.00 104 1 -0.01 -0.00 0.01 0.37 0.09 -0.22 0.00 -0.00 -0.00 105 6 -0.00 -0.00 -0.00 0.05 0.04 -0.01 0.00 0.00 -0.00 106 1 -0.01 0.00 0.01 0.26 -0.13 -0.23 0.00 -0.00 0.00 107 1 0.01 -0.00 -0.01 -0.35 0.09 0.30 -0.00 0.00 0.00 108 6 -0.00 -0.00 -0.00 0.02 0.00 0.03 0.00 -0.00 0.00 109 1 -0.00 0.00 -0.00 0.02 -0.09 0.02 0.00 0.00 0.00 110 1 0.00 -0.01 0.00 -0.08 0.24 -0.12 -0.00 0.00 -0.00 111 1 0.00 -0.00 -0.00 -0.08 -0.02 0.27 -0.00 0.00 -0.00 178 179 180 A A A Frequencies -- 1248.0501 1248.3586 1257.5632 Red. masses -- 1.3146 1.1447 1.1347 Frc consts -- 1.2064 1.0510 1.0573 IR Inten -- 3.5000 2.0722 1.2305 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 1 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 0.03 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 9 6 -0.05 -0.03 0.09 0.00 -0.00 0.00 -0.00 -0.00 0.01 10 1 -0.17 -0.16 -0.22 0.00 0.00 0.00 -0.01 -0.00 -0.01 11 1 0.27 0.18 0.15 0.00 0.00 0.00 0.02 0.01 0.01 12 6 -0.06 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.04 0.08 0.11 -0.00 0.00 -0.00 0.00 0.01 0.01 14 1 0.03 -0.05 -0.18 -0.00 0.00 -0.00 -0.00 0.00 -0.01 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.15 0.10 -0.15 17 1 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.17 -0.16 0.22 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 19 1 0.04 -0.01 -0.01 0.01 -0.01 0.00 -0.52 0.20 0.13 20 1 -0.05 0.01 0.01 -0.00 0.00 -0.00 0.55 -0.19 -0.11 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 37 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 42 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 43 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 48 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 50 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 51 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 53 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 55 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 56 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 57 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 59 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 60 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 61 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 62 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 63 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 65 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 66 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 67 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 68 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 69 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 73 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 74 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.03 75 6 0.00 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.06 -0.06 76 6 -0.03 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 0.08 0.04 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 78 1 -0.32 0.19 -0.23 -0.00 0.00 -0.00 -0.02 0.02 -0.01 79 1 0.45 -0.30 0.33 0.00 -0.00 0.00 0.04 -0.02 0.02 80 1 -0.16 -0.09 -0.14 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 81 1 0.09 -0.16 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.00 82 1 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.12 -0.18 0.03 83 1 0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.11 0.19 -0.08 84 1 -0.02 0.00 0.01 0.00 0.01 -0.01 0.12 -0.14 0.01 85 1 0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.05 0.10 0.01 86 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 89 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 91 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 94 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 97 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 99 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 100 6 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.00 0.00 0.00 101 1 0.00 0.00 -0.00 0.29 -0.42 0.20 0.01 -0.00 0.00 102 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 103 1 -0.00 -0.00 0.00 -0.23 0.10 0.17 -0.01 0.00 0.00 104 1 -0.00 0.00 0.00 0.21 -0.13 -0.14 0.00 -0.00 -0.00 105 6 0.00 -0.00 -0.00 0.04 0.04 0.05 0.00 0.00 0.00 106 1 0.00 -0.00 -0.00 -0.00 -0.08 0.18 0.00 -0.00 0.00 107 1 -0.00 0.00 0.00 0.02 0.03 -0.18 -0.00 0.00 -0.00 108 6 0.00 0.00 0.00 -0.04 -0.02 -0.05 -0.00 -0.00 -0.00 109 1 0.00 -0.00 -0.00 0.03 -0.10 0.16 0.00 -0.00 0.00 110 1 -0.00 0.00 0.00 0.04 0.05 -0.18 0.00 0.00 -0.00 111 1 0.00 -0.00 0.00 -0.34 0.43 -0.26 -0.00 0.00 -0.00 181 182 183 A A A Frequencies -- 1272.2511 1278.2648 1282.1979 Red. masses -- 1.1740 1.1770 1.5871 Frc consts -- 1.1196 1.1331 1.5373 IR Inten -- 2.4822 3.9178 30.3866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 2 1 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.12 -0.00 -0.16 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 3 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.02 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.02 0.00 -0.00 0.01 0.00 0.01 0.05 0.02 11 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.01 14 1 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.02 0.02 15 6 -0.00 -0.00 -0.00 0.04 0.01 0.01 0.00 0.00 0.00 16 1 0.01 0.01 -0.01 -0.32 -0.22 0.35 -0.01 -0.01 0.01 17 1 -0.02 -0.00 0.01 0.36 0.21 -0.28 0.01 0.00 -0.01 18 6 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 0.00 0.00 19 1 0.01 -0.00 -0.00 -0.17 0.03 0.08 0.00 -0.01 0.00 20 1 -0.01 0.00 0.01 0.28 -0.07 -0.11 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 -0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 24 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.07 0.12 -0.03 25 1 -0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.08 0.09 -0.02 26 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.03 -0.05 0.10 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 28 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.06 29 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 30 1 0.02 0.00 0.02 0.00 -0.00 0.00 0.11 0.02 0.13 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 33 1 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.10 -0.24 -0.18 34 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.07 0.10 0.13 35 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 36 1 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.08 0.11 -0.18 37 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 38 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 39 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.05 40 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 41 1 -0.02 -0.00 0.02 -0.01 -0.00 0.01 -0.11 -0.02 0.12 42 1 0.03 0.00 -0.02 0.00 0.00 -0.00 0.25 -0.01 -0.19 43 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 44 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.06 -0.09 0.13 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 46 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 47 1 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 -0.13 -0.03 -0.17 48 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 49 1 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.12 -0.13 0.12 50 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 0.04 -0.02 51 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 52 1 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 -0.07 -0.08 53 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.08 -0.01 54 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.01 55 1 0.00 -0.00 -0.01 -0.02 0.01 0.02 0.16 -0.09 -0.19 56 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.09 0.09 0.13 57 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 58 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 59 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.02 -0.09 60 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 61 1 -0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.03 -0.19 0.07 62 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 63 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.06 0.08 64 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 65 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 66 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.03 0.15 -0.05 67 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 68 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 69 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 70 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.17 -0.10 -0.03 71 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 72 1 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.06 0.03 0.10 73 1 -0.00 -0.02 0.01 0.01 0.00 0.00 -0.11 -0.20 0.07 74 6 0.00 0.00 0.00 -0.06 -0.04 -0.05 -0.00 -0.00 -0.00 75 6 -0.00 -0.00 0.00 0.02 0.01 -0.03 -0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 77 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 78 1 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.03 0.02 -0.02 79 1 0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.01 0.01 80 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 81 1 0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 0.01 0.01 82 1 -0.01 0.00 -0.00 0.20 -0.11 0.03 0.00 -0.00 -0.00 83 1 0.01 0.00 -0.00 -0.19 -0.06 0.04 -0.01 -0.01 0.00 84 1 -0.01 -0.01 0.01 0.11 0.18 -0.18 0.01 0.01 -0.01 85 1 0.01 0.01 -0.01 -0.10 -0.30 0.24 -0.01 -0.02 0.01 86 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.02 0.06 87 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.02 88 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.05 0.06 89 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.00 0.02 90 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.05 0.04 91 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.02 92 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.06 -0.07 93 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.03 94 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.00 0.07 95 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.02 96 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.07 97 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.00 0.02 98 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 -0.03 99 8 0.03 -0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 100 6 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 101 1 -0.27 0.27 -0.09 -0.02 0.02 -0.01 0.03 -0.04 0.02 102 6 -0.02 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 103 1 -0.30 0.19 0.20 -0.00 0.01 0.00 0.02 -0.01 -0.01 104 1 0.41 -0.17 -0.26 0.01 -0.01 -0.01 -0.04 0.02 0.02 105 6 -0.04 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 106 1 -0.20 0.06 0.22 -0.01 0.00 0.00 0.02 -0.01 -0.02 107 1 0.24 -0.05 -0.32 0.01 -0.00 -0.01 -0.03 0.01 0.04 108 6 -0.02 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 0.01 0.00 109 1 -0.04 0.12 -0.08 -0.00 0.01 -0.01 0.01 -0.01 0.02 110 1 0.11 -0.18 -0.03 0.00 -0.01 0.00 -0.02 0.02 0.01 111 1 0.18 -0.18 0.06 0.01 -0.01 0.00 -0.02 0.02 -0.00 184 185 186 A A A Frequencies -- 1283.2726 1285.1153 1285.2972 Red. masses -- 1.5949 1.8730 1.2287 Frc consts -- 1.5474 1.8226 1.1960 IR Inten -- 14.1673 32.6723 10.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.00 0.01 2 1 0.01 0.06 0.09 -0.02 -0.05 -0.06 -0.02 -0.01 0.00 3 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 8 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.05 -0.03 -0.03 -0.01 -0.00 0.01 -0.00 0.00 0.01 7 8 0.00 0.01 -0.01 0.01 0.02 -0.02 0.03 0.04 -0.04 8 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 10 1 -0.01 -0.06 -0.02 -0.01 -0.14 -0.05 -0.04 -0.37 -0.13 11 1 0.02 0.06 0.02 0.04 0.16 0.06 0.12 0.43 0.16 12 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 13 1 0.02 -0.02 0.02 0.06 -0.07 0.06 0.15 -0.19 0.16 14 1 -0.01 0.03 -0.03 -0.04 0.08 -0.08 -0.11 0.20 -0.21 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.03 -0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 17 1 0.03 0.02 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 20 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 21 6 -0.01 -0.00 0.01 -0.05 -0.01 0.04 0.02 0.00 -0.01 22 6 -0.01 -0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.01 23 6 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.00 24 1 0.00 -0.02 -0.01 0.11 -0.11 0.09 -0.03 0.03 -0.02 25 1 0.05 -0.08 0.03 -0.13 0.22 -0.11 0.02 -0.04 0.02 26 6 -0.03 0.01 -0.04 0.10 0.05 0.03 -0.02 -0.01 -0.00 27 6 -0.00 -0.01 -0.01 0.03 0.02 0.01 -0.01 -0.00 0.00 28 1 0.04 0.01 -0.02 -0.20 -0.10 0.04 0.04 0.02 -0.01 29 6 0.01 -0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 30 1 -0.06 0.00 -0.07 0.11 -0.05 0.13 -0.02 0.01 -0.02 31 1 0.01 -0.00 0.01 -0.02 0.01 -0.04 0.00 -0.00 0.01 32 6 0.01 -0.01 0.00 -0.02 0.02 0.02 0.00 -0.00 -0.01 33 1 0.03 0.10 0.08 -0.00 -0.11 -0.10 -0.00 0.01 0.01 34 1 -0.02 -0.00 -0.02 -0.05 -0.17 -0.13 0.01 0.04 0.04 35 6 -0.01 0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 36 1 -0.04 -0.02 0.06 0.06 -0.07 0.01 -0.01 0.02 -0.01 37 6 0.01 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.00 -0.00 38 1 0.00 0.01 0.00 -0.04 -0.03 0.00 0.01 0.01 -0.00 39 1 -0.03 -0.01 0.02 0.19 0.11 -0.03 -0.04 -0.03 0.00 40 6 0.01 -0.00 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 41 1 0.08 0.01 -0.08 -0.23 0.01 0.21 0.04 -0.00 -0.04 42 1 -0.10 -0.01 0.07 0.08 0.04 -0.02 -0.00 -0.01 -0.01 43 6 0.01 -0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.00 44 1 0.03 0.02 -0.04 -0.05 0.05 -0.03 0.01 -0.02 0.02 45 1 -0.00 -0.01 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.01 46 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.00 -0.00 -0.00 47 1 0.07 0.00 0.08 -0.13 0.07 -0.13 0.02 -0.02 0.02 48 6 -0.01 -0.03 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 49 1 0.16 -0.19 0.23 0.05 -0.05 0.04 -0.01 0.01 -0.02 50 1 -0.14 0.23 -0.18 0.04 -0.02 0.02 0.01 -0.02 0.01 51 6 0.01 0.02 0.04 0.01 0.01 -0.01 -0.00 -0.00 -0.00 52 1 -0.07 -0.22 -0.17 0.03 -0.01 -0.02 0.00 0.02 0.01 53 6 -0.00 0.12 0.11 0.02 0.04 -0.03 0.00 -0.01 -0.01 54 6 -0.05 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 55 1 0.24 -0.13 -0.23 0.05 -0.03 -0.07 -0.02 0.01 0.02 56 1 0.11 -0.01 -0.04 -0.08 0.06 0.09 -0.01 0.00 0.01 57 6 -0.01 -0.02 -0.03 -0.00 -0.01 0.01 0.00 0.00 0.00 58 1 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 59 1 0.03 -0.08 0.14 0.02 -0.00 -0.08 -0.00 0.01 -0.01 60 6 0.03 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 61 1 0.06 -0.10 0.07 -0.02 -0.10 0.03 -0.01 0.00 -0.01 62 6 -0.01 -0.02 -0.03 -0.00 -0.01 0.01 0.00 0.00 0.00 63 1 0.05 0.19 0.16 -0.02 0.01 0.03 -0.00 -0.01 -0.01 64 1 -0.01 -0.04 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 65 6 -0.02 -0.02 -0.03 -0.00 -0.01 0.01 0.00 0.00 0.00 66 1 -0.02 0.07 -0.07 0.03 0.08 -0.02 0.00 -0.00 0.00 67 1 -0.02 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 68 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 0.00 69 1 -0.30 -0.20 -0.05 0.03 0.04 0.00 0.03 0.02 0.00 70 1 0.01 0.05 0.04 -0.11 -0.08 -0.03 -0.01 -0.01 -0.00 71 6 0.00 0.01 0.03 -0.00 0.01 -0.01 0.00 -0.00 -0.00 72 1 -0.08 0.11 -0.17 -0.02 -0.01 0.09 0.00 -0.01 0.02 73 1 -0.22 -0.12 -0.05 0.01 0.00 0.01 0.03 0.03 -0.00 74 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 76 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.02 77 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.04 78 1 0.04 -0.03 0.03 0.13 -0.08 0.10 0.35 -0.21 0.27 79 1 -0.02 0.02 -0.01 -0.05 0.04 -0.03 -0.12 0.10 -0.09 80 1 0.01 0.01 0.01 0.03 0.02 0.04 0.07 0.06 0.10 81 1 -0.02 -0.01 -0.02 -0.05 -0.05 -0.08 -0.13 -0.12 -0.21 82 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 83 1 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 84 1 0.01 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 85 1 -0.01 -0.03 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 86 6 0.03 0.01 -0.02 0.14 0.05 -0.10 -0.05 -0.02 0.04 87 6 -0.01 -0.00 0.01 -0.04 -0.01 0.04 0.01 0.00 -0.01 88 1 -0.02 -0.02 -0.02 -0.11 -0.08 -0.10 0.04 0.03 0.04 89 1 0.03 0.00 -0.01 0.13 -0.01 -0.04 -0.05 0.00 0.01 90 1 0.02 0.02 -0.01 0.08 0.09 -0.07 -0.03 -0.03 0.02 91 6 -0.01 -0.00 0.01 -0.05 -0.01 0.03 0.02 0.00 -0.01 92 1 0.02 -0.02 0.03 0.06 -0.09 0.12 -0.02 0.03 -0.04 93 1 0.02 0.02 -0.01 0.09 0.09 -0.06 -0.03 -0.03 0.02 94 1 0.02 0.00 -0.03 0.08 0.00 -0.12 -0.03 -0.00 0.04 95 6 -0.01 -0.01 0.01 -0.04 -0.02 0.03 0.01 0.01 -0.01 96 1 0.01 0.01 -0.03 0.07 0.01 -0.12 -0.02 -0.00 0.04 97 1 0.03 0.01 -0.00 0.14 0.01 -0.03 -0.05 -0.00 0.01 98 1 -0.02 0.04 0.01 -0.06 0.15 0.06 0.02 -0.05 -0.02 99 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 100 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 101 1 -0.02 0.02 -0.01 0.02 -0.04 0.02 -0.01 0.02 -0.01 102 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 103 1 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 104 1 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 105 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 106 1 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 107 1 0.01 -0.00 -0.02 -0.02 0.00 0.02 0.01 -0.00 -0.01 108 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 109 1 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 110 1 0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.00 111 1 0.01 -0.01 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 187 188 189 A A A Frequencies -- 1289.5076 1295.3571 1308.9253 Red. masses -- 1.7702 1.7915 1.4896 Frc consts -- 1.7343 1.7711 1.5036 IR Inten -- 18.7785 28.7293 20.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.04 -0.03 0.03 -0.02 0.01 0.02 2 1 -0.04 0.08 0.06 -0.17 -0.31 0.02 0.31 0.04 -0.12 3 8 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 3 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 0.01 0.01 0.02 -0.03 -0.03 -0.04 0.02 0.02 0.02 6 6 0.01 -0.00 -0.04 0.03 0.01 0.07 -0.02 -0.00 -0.03 7 8 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.00 8 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.13 0.05 11 1 0.00 0.02 0.01 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 13 1 0.01 -0.01 0.01 -0.02 0.02 -0.03 -0.06 0.15 -0.02 14 1 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.05 -0.11 0.04 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 21 6 0.03 0.01 -0.02 0.03 0.02 -0.03 0.01 -0.00 0.00 22 6 0.02 0.01 -0.02 0.03 0.01 -0.02 0.00 0.00 -0.00 23 6 -0.02 -0.03 -0.00 -0.03 -0.00 0.02 -0.03 0.04 0.01 24 1 0.10 -0.10 0.09 0.14 -0.18 0.09 0.07 -0.10 0.04 25 1 -0.12 0.21 -0.11 0.01 0.02 -0.05 0.09 -0.13 0.03 26 6 0.11 0.05 0.01 0.05 0.08 -0.07 0.01 -0.00 -0.01 27 6 0.02 0.03 0.01 0.02 0.02 -0.02 0.03 -0.02 -0.05 28 1 -0.18 -0.11 0.01 -0.10 -0.10 -0.05 -0.02 -0.02 -0.01 29 6 -0.03 -0.02 -0.01 -0.01 -0.02 0.02 0.00 -0.00 0.03 30 1 0.10 -0.05 0.12 -0.06 -0.05 -0.06 -0.12 -0.04 -0.14 31 1 -0.02 -0.00 -0.03 0.02 -0.01 0.02 0.07 0.02 0.06 32 6 -0.02 0.01 0.02 -0.01 -0.02 0.02 -0.00 -0.01 -0.00 33 1 0.01 -0.07 -0.08 0.08 0.13 0.08 0.00 -0.03 -0.03 34 1 -0.06 -0.18 -0.15 -0.09 -0.14 -0.15 -0.00 0.06 0.04 35 6 0.03 0.00 -0.01 0.01 0.03 -0.02 -0.01 0.02 -0.02 36 1 0.06 -0.09 0.03 -0.01 -0.14 0.15 -0.03 -0.05 0.07 37 6 -0.03 -0.02 -0.01 -0.01 -0.02 0.02 0.00 -0.02 0.01 38 1 -0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.03 -0.01 -0.03 39 1 0.18 0.11 -0.01 0.09 0.08 0.04 0.04 0.05 0.05 40 6 -0.00 -0.03 -0.03 0.02 -0.03 -0.01 0.02 -0.02 -0.01 41 1 -0.21 0.01 0.19 -0.10 0.03 0.07 -0.11 0.04 0.08 42 1 0.02 0.05 0.02 -0.16 0.02 0.14 -0.01 -0.00 0.01 43 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.03 -0.01 -0.02 0.04 44 1 -0.05 0.06 -0.04 0.02 0.11 -0.14 0.06 0.13 -0.18 45 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.03 -0.05 0.06 46 6 0.02 0.02 0.02 -0.01 0.03 -0.01 -0.02 0.04 -0.02 47 1 -0.11 0.05 -0.11 0.05 0.05 0.07 0.04 0.02 0.06 48 6 0.03 -0.00 -0.01 -0.02 -0.00 0.00 -0.05 0.04 -0.02 49 1 -0.07 0.07 -0.03 0.08 -0.08 0.07 0.16 -0.13 0.10 50 1 -0.11 0.09 -0.09 0.05 -0.03 0.04 0.05 -0.07 0.05 51 6 -0.02 -0.01 0.02 0.02 0.02 -0.01 0.07 -0.02 -0.03 52 1 -0.07 -0.03 0.01 0.02 -0.03 -0.05 -0.00 0.04 0.04 53 6 -0.03 -0.05 0.10 0.02 0.07 -0.05 -0.00 -0.02 0.03 54 6 -0.01 0.03 -0.02 -0.01 -0.02 0.02 0.04 -0.01 -0.02 55 1 -0.04 0.02 0.10 0.07 -0.04 -0.12 -0.17 0.08 0.12 56 1 0.16 -0.12 -0.19 -0.07 0.08 0.12 0.03 -0.02 -0.03 57 6 0.00 0.02 -0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.05 58 1 -0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.00 0.10 59 1 -0.03 -0.01 0.18 0.03 -0.02 -0.08 0.03 0.04 -0.25 60 6 0.00 -0.03 0.02 0.01 0.03 -0.01 -0.03 0.03 -0.03 61 1 0.06 0.19 -0.06 -0.04 -0.16 0.05 -0.04 -0.02 -0.01 62 6 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.02 63 1 0.06 0.02 -0.03 -0.02 0.04 0.07 -0.06 -0.11 -0.06 64 1 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.03 0.09 0.04 65 6 0.00 0.02 -0.03 -0.00 -0.03 0.01 -0.02 -0.00 0.02 66 1 -0.06 -0.18 0.04 0.04 0.15 -0.05 0.08 0.17 -0.02 67 1 0.00 0.04 -0.01 -0.00 -0.02 0.01 -0.05 -0.15 0.01 68 6 -0.01 0.01 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 69 1 -0.10 -0.12 -0.00 0.01 0.05 -0.01 -0.09 -0.06 -0.01 70 1 0.23 0.17 0.07 -0.18 -0.12 -0.04 0.10 0.07 0.03 71 6 0.01 -0.02 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 72 1 0.03 0.03 -0.22 -0.03 0.00 0.11 -0.02 0.00 0.05 73 1 -0.10 -0.12 0.01 0.24 0.33 -0.07 -0.18 -0.26 0.08 74 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.03 -0.04 77 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 78 1 0.02 -0.01 0.01 -0.06 0.03 -0.05 0.19 -0.09 0.15 79 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.14 -0.10 0.09 80 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.05 0.05 0.07 81 1 -0.01 -0.01 -0.01 0.02 0.04 0.05 -0.04 -0.15 -0.14 82 1 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 83 1 0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 84 1 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.01 85 1 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 86 6 -0.08 -0.02 0.06 -0.08 -0.03 0.06 -0.01 -0.00 0.00 87 6 0.02 0.01 -0.02 0.02 0.01 -0.02 0.00 0.00 -0.00 88 1 0.06 0.04 0.06 0.06 0.05 0.06 0.00 0.00 0.00 89 1 -0.07 0.01 0.02 -0.08 0.00 0.02 -0.01 -0.00 0.00 90 1 -0.04 -0.05 0.04 -0.05 -0.05 0.04 -0.00 -0.00 -0.00 91 6 0.02 0.01 -0.02 0.03 0.01 -0.02 0.00 0.00 -0.00 92 1 -0.03 0.05 -0.06 -0.03 0.05 -0.07 -0.00 0.00 -0.00 93 1 -0.05 -0.05 0.03 -0.06 -0.05 0.03 -0.00 -0.00 -0.00 94 1 -0.04 0.00 0.06 -0.05 0.00 0.07 -0.00 0.00 0.00 95 6 0.02 0.01 -0.02 0.02 0.01 -0.02 0.00 0.00 -0.00 96 1 -0.04 -0.01 0.07 -0.04 -0.01 0.07 -0.00 -0.00 0.00 97 1 -0.07 -0.00 0.01 -0.08 -0.00 0.02 -0.00 -0.00 -0.00 98 1 0.04 -0.08 -0.03 0.03 -0.08 -0.03 0.00 -0.01 -0.00 99 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 100 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 101 1 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.01 102 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 103 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 104 1 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 105 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 106 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.02 107 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 108 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 109 1 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 110 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 111 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 190 191 192 A A A Frequencies -- 1309.7027 1312.0889 1314.1052 Red. masses -- 1.2882 1.6890 1.7371 Frc consts -- 1.3019 1.7132 1.7674 IR Inten -- 4.1348 4.2372 0.7612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 2 1 -0.11 -0.04 0.04 0.14 -0.00 -0.12 0.07 -0.03 -0.06 3 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 4 3 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 7 8 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.06 0.25 0.09 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 11 1 -0.02 -0.12 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 12 6 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.14 0.31 -0.06 0.02 -0.04 0.01 0.00 -0.01 0.00 14 1 0.10 -0.21 0.09 -0.01 0.02 -0.01 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 6 0.01 -0.01 -0.00 -0.05 0.07 -0.00 0.01 0.03 0.00 24 1 -0.02 0.03 -0.01 0.05 -0.07 0.04 0.20 -0.34 0.02 25 1 -0.03 0.04 -0.01 0.16 -0.23 0.05 -0.19 0.27 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.03 0.04 0.04 0.02 0.00 27 6 -0.01 0.01 0.01 0.06 -0.04 -0.06 -0.09 -0.08 -0.02 28 1 0.01 0.00 0.00 -0.03 -0.00 0.01 0.04 0.04 0.01 29 6 -0.00 0.00 -0.01 -0.01 0.00 0.03 0.07 -0.01 0.07 30 1 0.03 0.01 0.04 -0.18 -0.04 -0.21 -0.03 0.02 -0.03 31 1 -0.02 -0.01 -0.01 0.16 0.03 0.15 -0.16 -0.00 -0.18 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.06 0.00 33 1 0.00 0.02 0.01 -0.04 -0.09 -0.06 0.06 -0.11 -0.10 34 1 -0.00 -0.02 -0.02 0.05 0.12 0.11 -0.04 0.25 0.15 35 6 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.02 0.10 -0.07 36 1 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.00 -0.06 0.06 37 6 -0.00 0.01 -0.00 0.02 -0.02 0.01 -0.04 -0.04 0.01 38 1 0.01 0.00 0.01 -0.11 -0.06 -0.05 0.36 0.24 -0.03 39 1 -0.02 -0.02 -0.01 0.07 0.08 0.06 -0.24 -0.15 0.03 40 6 -0.01 0.00 0.01 0.03 -0.01 -0.03 -0.04 0.00 -0.01 41 1 0.03 -0.01 -0.02 -0.21 0.07 0.17 0.12 -0.10 -0.08 42 1 0.00 -0.00 -0.01 0.09 -0.03 -0.07 -0.04 0.09 0.07 43 6 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.02 0.05 -0.04 44 1 -0.02 -0.04 0.06 0.08 0.15 -0.22 0.06 0.07 -0.12 45 1 0.01 0.02 -0.02 -0.04 -0.06 0.07 -0.09 -0.19 0.23 46 6 0.01 -0.01 0.00 -0.04 0.05 -0.03 0.06 -0.03 0.06 47 1 -0.01 -0.00 -0.01 0.03 0.02 0.05 -0.01 -0.00 -0.01 48 6 0.03 -0.02 0.01 0.05 -0.04 0.02 0.01 -0.01 0.00 49 1 -0.09 0.07 -0.06 -0.20 0.15 -0.13 -0.04 0.03 -0.03 50 1 -0.01 0.03 -0.02 0.04 0.01 -0.00 0.02 -0.01 0.01 51 6 -0.03 0.02 0.02 -0.06 0.04 0.04 -0.01 0.01 0.01 52 1 0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 53 6 0.00 0.01 -0.02 0.01 0.01 -0.05 0.00 0.00 -0.01 54 6 -0.02 0.01 0.01 -0.03 0.02 0.02 -0.01 0.01 0.00 55 1 0.10 -0.05 -0.07 0.23 -0.11 -0.14 0.06 -0.03 -0.03 56 1 -0.02 0.01 0.02 -0.11 0.04 0.06 -0.04 0.01 0.02 57 6 0.01 0.00 -0.03 0.01 0.01 -0.06 0.00 0.00 -0.01 58 1 0.01 0.00 -0.05 0.00 -0.02 -0.01 -0.00 -0.01 0.02 59 1 -0.01 -0.02 0.13 -0.02 -0.02 0.17 -0.00 0.00 0.01 60 6 0.02 -0.02 0.02 0.02 -0.06 0.03 0.00 -0.02 0.01 61 1 0.02 0.00 0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 62 6 -0.01 0.00 -0.01 -0.01 0.03 0.01 -0.00 0.01 0.01 63 1 0.03 0.07 0.04 0.05 0.09 0.06 0.01 0.01 0.01 64 1 -0.02 -0.06 -0.03 -0.04 -0.16 -0.10 -0.01 -0.04 -0.03 65 6 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 66 1 -0.04 -0.08 0.01 -0.08 -0.21 0.05 -0.01 -0.05 0.02 67 1 0.03 0.09 -0.00 0.06 0.23 -0.04 0.02 0.06 -0.02 68 6 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.01 69 1 0.05 0.04 0.00 0.07 0.09 0.00 0.01 0.02 0.00 70 1 -0.06 -0.04 -0.02 -0.03 -0.06 -0.03 0.02 -0.01 -0.01 71 6 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.01 -0.00 -0.01 72 1 0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 73 1 0.10 0.11 -0.02 -0.04 -0.12 0.06 -0.04 -0.08 0.03 74 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.06 0.06 -0.07 0.01 -0.01 0.01 0.00 -0.00 0.00 77 6 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 78 1 0.35 -0.17 0.27 -0.04 0.02 -0.03 -0.00 0.00 -0.00 79 1 0.28 -0.20 0.19 -0.04 0.02 -0.03 -0.00 0.00 -0.00 80 1 0.09 0.11 0.14 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 81 1 -0.06 -0.27 -0.24 0.00 0.03 0.02 -0.00 0.00 0.00 82 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 83 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 84 1 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 85 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 86 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 93 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 94 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 95 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 96 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 97 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 99 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 100 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 101 1 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 102 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 103 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 104 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 105 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 106 1 0.01 -0.00 -0.01 -0.02 -0.00 0.03 -0.01 0.00 0.02 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 108 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 109 1 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 110 1 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 111 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 193 194 195 A A A Frequencies -- 1315.7983 1317.6327 1319.1915 Red. masses -- 1.7124 1.7362 1.7258 Frc consts -- 1.7467 1.7760 1.7696 IR Inten -- 0.8256 0.4851 0.8291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.01 0.01 2 1 0.11 0.03 -0.02 0.03 -0.02 0.01 0.11 -0.04 -0.03 3 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 6 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.02 -0.03 0.00 0.03 0.01 0.00 0.01 -0.02 0.01 24 1 -0.04 0.05 -0.01 -0.14 0.17 -0.09 -0.00 0.01 0.01 25 1 -0.02 0.03 -0.01 0.11 -0.19 0.09 -0.03 0.05 -0.03 26 6 -0.01 0.01 -0.03 -0.09 -0.05 -0.02 0.01 0.03 -0.04 27 6 -0.01 0.03 0.02 -0.00 0.01 0.01 -0.01 0.02 0.01 28 1 0.00 -0.01 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 -0.02 29 6 -0.01 -0.00 -0.01 -0.03 0.01 0.02 0.00 -0.00 -0.01 30 1 0.06 0.00 0.08 0.20 -0.09 0.23 0.01 0.02 0.01 31 1 -0.04 -0.01 -0.04 -0.16 0.07 -0.25 -0.01 -0.02 0.00 32 6 -0.00 0.01 0.01 -0.00 0.06 0.05 0.00 -0.00 0.01 33 1 0.02 0.06 0.04 -0.02 -0.24 -0.20 0.03 0.10 0.08 34 1 -0.03 -0.09 -0.08 -0.01 0.09 0.07 -0.03 -0.11 -0.10 35 6 0.01 -0.01 0.00 0.10 -0.03 -0.08 -0.01 -0.01 0.01 36 1 -0.00 -0.01 0.01 -0.09 0.04 0.07 0.01 -0.03 0.01 37 6 -0.01 0.01 -0.00 -0.08 -0.04 0.00 0.01 0.01 0.00 38 1 -0.01 -0.01 0.02 -0.08 -0.05 0.02 0.00 0.00 0.02 39 1 0.02 0.00 -0.02 0.31 0.20 -0.02 -0.04 -0.03 -0.01 40 6 -0.00 0.00 0.01 0.04 -0.02 -0.04 -0.01 0.00 0.02 41 1 0.07 -0.01 -0.07 0.19 -0.06 -0.16 0.03 0.01 -0.03 42 1 -0.06 0.00 0.04 -0.30 0.08 0.25 -0.02 -0.02 0.01 43 6 0.00 -0.00 -0.01 -0.01 -0.03 -0.03 0.00 0.00 0.00 44 1 -0.03 -0.05 0.07 -0.03 0.16 -0.16 -0.02 -0.06 0.08 45 1 0.03 0.05 -0.06 0.03 -0.13 0.19 0.02 0.07 -0.09 46 6 0.01 -0.01 0.00 0.03 0.09 0.08 -0.00 -0.02 -0.02 47 1 0.01 -0.00 0.00 -0.00 -0.06 -0.05 0.02 0.02 0.03 48 6 -0.04 0.01 -0.03 0.00 -0.01 0.00 0.01 -0.02 -0.00 49 1 -0.19 0.12 -0.07 0.01 -0.01 0.01 0.10 -0.10 0.10 50 1 0.31 -0.20 0.18 -0.03 0.03 -0.02 -0.11 0.13 -0.10 51 6 0.07 0.08 0.06 -0.01 -0.00 -0.00 -0.02 -0.02 -0.01 52 1 -0.04 -0.04 -0.03 0.00 0.01 0.01 0.01 0.08 0.07 53 6 -0.01 -0.05 0.00 0.00 0.02 -0.01 0.02 0.07 0.01 54 6 0.00 0.04 -0.01 0.00 -0.00 0.00 0.04 -0.01 -0.01 55 1 0.08 -0.03 0.05 0.04 -0.02 -0.03 0.22 -0.10 -0.14 56 1 -0.06 -0.03 -0.04 -0.04 0.03 0.04 -0.27 0.14 0.20 57 6 -0.02 0.00 -0.05 0.00 0.00 0.00 0.03 0.02 0.01 58 1 -0.03 -0.02 0.35 0.00 -0.01 -0.01 -0.01 -0.10 0.13 59 1 0.05 0.00 -0.22 -0.01 0.01 -0.01 -0.04 0.10 -0.18 60 6 -0.01 -0.07 0.02 -0.01 -0.01 -0.00 -0.09 -0.06 -0.02 61 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.09 0.03 -0.00 62 6 0.02 0.03 0.04 -0.00 0.01 0.01 0.00 0.07 0.06 63 1 0.00 0.17 0.18 -0.00 -0.04 -0.04 -0.04 -0.29 -0.26 64 1 -0.04 -0.27 -0.28 -0.00 0.01 0.02 -0.00 0.05 0.07 65 6 -0.02 -0.09 0.03 -0.00 0.01 0.00 -0.02 0.03 0.02 66 1 0.03 0.12 -0.04 -0.00 -0.05 0.02 -0.00 -0.29 0.16 67 1 0.03 0.14 -0.05 0.01 0.04 -0.02 0.04 0.24 -0.16 68 6 0.04 0.01 0.03 -0.01 -0.00 0.00 -0.07 -0.02 0.01 69 1 -0.35 -0.08 -0.06 0.03 0.02 0.00 -0.06 0.03 -0.01 70 1 0.21 0.04 0.01 0.01 -0.00 -0.00 0.24 0.08 0.02 71 6 -0.04 0.05 -0.10 0.02 -0.01 -0.01 0.10 -0.06 -0.07 72 1 0.00 -0.01 0.04 -0.01 0.00 0.03 -0.13 0.04 0.11 73 1 -0.01 -0.05 0.02 -0.03 0.00 -0.01 -0.10 -0.06 0.00 74 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 78 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 79 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 81 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 82 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 83 1 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 84 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 85 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 86 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 89 1 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 90 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 91 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 94 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 96 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 97 1 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 98 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 100 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 102 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 103 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 104 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 105 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 106 1 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.02 107 1 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 108 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 109 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 0.00 -0.00 -0.00 110 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 111 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 196 197 198 A A A Frequencies -- 1324.1500 1325.4046 1328.0602 Red. masses -- 1.4221 1.3393 1.3406 Frc consts -- 1.4691 1.3862 1.3931 IR Inten -- 28.2823 5.6807 2.0343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.56 -0.01 -0.26 0.05 -0.01 -0.02 0.02 0.01 -0.01 3 8 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 11 1 0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.15 -0.09 0.11 17 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.03 0.07 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 19 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.01 0.01 20 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.20 -0.02 -0.10 21 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.02 -0.04 0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 24 1 -0.02 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 25 1 -0.02 0.05 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.04 -0.09 -0.01 0.00 -0.01 0.00 -0.00 -0.00 27 6 -0.02 0.04 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 28 1 -0.00 -0.03 -0.04 0.01 0.00 -0.01 -0.00 0.00 0.00 29 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.04 0.00 0.06 0.01 0.00 0.02 -0.00 -0.00 -0.00 31 1 -0.07 -0.02 -0.06 -0.01 -0.00 -0.02 0.00 0.00 0.00 32 6 0.00 0.00 0.03 0.00 0.00 0.01 -0.00 0.00 0.00 33 1 0.06 0.13 0.10 0.01 0.01 0.01 0.00 -0.00 -0.00 34 1 -0.07 -0.15 -0.16 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.01 -0.07 0.07 0.00 -0.01 0.01 -0.00 0.00 0.00 37 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 39 1 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 40 6 -0.01 -0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 0.10 0.01 -0.11 0.02 -0.00 -0.02 -0.00 0.00 0.00 42 1 -0.10 -0.01 0.07 -0.03 -0.00 0.02 0.00 -0.00 -0.00 43 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.02 -0.05 0.07 -0.01 -0.00 0.01 0.00 -0.00 0.00 45 1 0.05 0.09 -0.12 0.01 0.01 -0.02 -0.00 0.00 -0.00 46 6 0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 0.01 0.06 0.01 -0.00 0.01 -0.00 0.00 0.00 48 6 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 49 1 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.01 51 6 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 6 0.01 -0.00 -0.06 0.00 0.00 -0.01 -0.00 -0.00 -0.00 54 6 -0.03 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 55 1 0.01 -0.01 -0.04 0.00 -0.00 -0.01 -0.01 0.00 0.01 56 1 0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 57 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.01 0.04 -0.17 0.00 0.00 -0.01 0.00 0.00 -0.01 59 1 -0.00 -0.04 0.15 -0.00 -0.00 0.01 0.00 -0.00 0.00 60 6 0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.07 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 62 6 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 63 1 0.02 0.06 0.05 0.00 0.00 0.00 0.00 0.01 0.00 64 1 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 65 6 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 66 1 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 67 1 0.00 -0.02 0.04 0.00 0.00 0.00 -0.00 -0.01 0.01 68 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 0.21 0.11 0.03 0.02 0.01 0.00 0.01 0.00 0.00 70 1 -0.16 -0.08 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 71 6 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 72 1 0.03 -0.02 0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.00 73 1 -0.21 -0.36 0.14 -0.01 -0.03 0.01 -0.01 -0.01 0.00 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.03 -0.02 75 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.10 0.10 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 77 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 78 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 79 1 -0.02 0.01 -0.02 0.01 -0.00 0.01 -0.02 0.01 -0.02 80 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.02 81 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 82 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.29 0.27 -0.08 83 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.03 0.02 84 1 -0.00 -0.02 0.02 -0.00 -0.00 0.00 0.18 0.55 -0.45 85 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.09 0.30 -0.22 86 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 89 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 91 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 94 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 95 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 97 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 99 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 100 6 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.00 -0.00 101 1 0.01 -0.01 -0.00 -0.13 0.10 0.00 -0.01 0.00 -0.00 102 6 0.00 0.00 0.00 -0.03 -0.00 0.01 -0.00 0.00 0.00 103 1 -0.01 0.01 0.01 0.15 -0.12 -0.07 0.00 -0.00 -0.00 104 1 -0.00 0.00 0.00 0.10 -0.07 -0.07 0.01 -0.00 -0.00 105 6 -0.01 0.00 0.01 0.10 -0.02 -0.11 0.00 -0.00 -0.00 106 1 0.05 -0.01 -0.07 -0.41 0.06 0.61 -0.00 0.00 -0.00 107 1 0.02 -0.00 -0.03 -0.20 0.03 0.33 -0.00 0.00 0.01 108 6 0.00 -0.00 0.00 -0.04 0.05 -0.02 -0.00 0.00 -0.00 109 1 -0.01 0.02 -0.03 0.07 -0.28 0.29 0.00 -0.01 0.00 110 1 0.01 -0.02 0.02 0.01 0.04 -0.05 0.00 -0.01 0.01 111 1 -0.01 0.01 -0.00 0.03 -0.03 -0.00 -0.00 0.01 -0.00 199 200 201 A A A Frequencies -- 1330.7769 1333.4605 1339.0659 Red. masses -- 1.3311 1.2670 2.0316 Frc consts -- 1.3889 1.3273 2.1464 IR Inten -- 1.1881 2.4313 6.1440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 2 1 0.03 0.01 -0.01 -0.00 -0.02 -0.01 -0.03 -0.01 0.03 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 8 0.02 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.03 -0.26 -0.07 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 11 1 0.01 -0.17 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.04 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.05 0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.17 0.33 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 17 1 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 20 1 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.06 0.08 0.02 24 1 0.00 -0.00 0.00 -0.02 0.03 -0.01 0.18 -0.27 0.08 25 1 -0.00 0.00 -0.00 -0.02 0.03 -0.00 0.14 -0.20 0.06 26 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.06 -0.07 -0.06 27 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.08 -0.03 28 1 0.00 -0.00 -0.00 0.02 0.00 -0.02 -0.07 0.14 0.22 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.00 30 1 -0.00 0.00 -0.00 0.01 0.01 0.01 0.06 -0.05 0.03 31 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.03 0.08 -0.01 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.05 0.03 33 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.05 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.16 -0.11 35 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.10 -0.02 36 1 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.31 0.32 0.05 37 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 0.05 0.02 38 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.03 -0.00 0.13 39 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.06 -0.08 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.06 0.03 41 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.13 -0.03 -0.08 42 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.04 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.05 0.00 44 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.03 -0.09 0.04 45 1 0.00 0.00 -0.00 0.01 0.02 -0.03 -0.10 0.01 -0.02 46 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.12 -0.02 47 1 0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.18 0.45 0.06 48 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 49 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.04 -0.04 0.03 50 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.05 -0.05 0.05 51 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 52 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.01 0.03 53 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 -0.00 54 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 55 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.01 56 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 57 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 58 1 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.03 -0.00 59 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.01 0.02 60 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 0.01 61 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.13 0.03 -0.06 62 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 63 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.00 64 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.03 0.02 65 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 66 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 67 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 68 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 69 1 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.03 0.01 70 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 71 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.01 72 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.10 0.07 -0.02 73 1 -0.04 -0.03 0.00 0.01 -0.00 0.01 -0.00 0.03 -0.01 74 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 75 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.07 0.05 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 77 6 -0.03 -0.10 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 78 1 0.12 -0.10 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 1 0.27 -0.12 0.21 -0.00 0.00 -0.00 -0.00 0.00 -0.00 80 1 0.10 0.24 0.25 0.00 -0.00 -0.00 0.00 0.00 -0.00 81 1 0.19 0.43 0.44 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 83 1 -0.01 0.01 -0.00 0.02 -0.02 0.01 0.05 -0.03 0.01 84 1 0.01 0.03 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.02 85 1 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 86 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 87 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 88 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 89 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 90 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 91 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 92 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 94 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 96 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 97 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 99 8 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 -0.00 100 6 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 101 1 0.00 -0.00 -0.00 0.09 -0.11 0.07 0.01 0.00 -0.00 102 6 0.00 0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 103 1 0.00 0.00 0.00 -0.07 -0.00 0.05 0.01 -0.01 -0.00 104 1 -0.00 -0.00 -0.00 -0.23 0.20 0.13 -0.01 0.01 0.01 105 6 -0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 -0.00 106 1 0.01 -0.00 -0.01 -0.17 -0.01 0.29 -0.02 -0.00 0.04 107 1 0.00 -0.00 -0.01 0.09 0.01 -0.18 0.01 0.00 -0.01 108 6 0.00 -0.00 0.00 0.01 -0.11 0.08 0.00 -0.01 0.01 109 1 -0.00 0.01 -0.01 -0.06 0.19 -0.10 -0.01 0.01 -0.01 110 1 -0.00 -0.00 0.00 -0.14 0.56 -0.47 -0.01 0.06 -0.05 111 1 -0.00 0.00 -0.00 0.16 -0.19 0.06 0.02 -0.02 -0.00 202 203 204 A A A Frequencies -- 1340.1997 1341.1661 1346.2547 Red. masses -- 1.7469 1.3669 1.5779 Frc consts -- 1.8487 1.4486 1.6849 IR Inten -- 3.7555 0.9369 2.2958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 2 1 0.10 0.08 0.03 -0.02 0.01 -0.00 -0.08 -0.00 0.02 3 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 3 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 8 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.02 -0.00 -0.01 -0.03 -0.01 0.00 0.00 -0.00 16 1 0.15 0.06 -0.08 0.26 0.11 -0.13 -0.01 -0.00 0.00 17 1 -0.03 -0.00 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 18 6 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.00 -0.00 -0.00 19 1 -0.13 0.03 0.04 -0.22 0.05 0.06 0.00 -0.00 -0.00 20 1 -0.04 0.02 0.01 -0.07 0.04 0.02 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.05 -0.07 0.05 24 1 0.05 -0.08 0.02 -0.04 0.05 -0.01 -0.21 0.27 -0.06 25 1 0.03 -0.05 0.01 -0.03 0.04 -0.01 -0.18 0.31 -0.03 26 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.02 -0.01 27 6 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.10 28 1 -0.00 0.01 0.03 0.00 -0.01 -0.02 -0.10 0.36 0.30 29 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 0.01 0.04 30 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.04 -0.03 -0.06 31 1 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.05 -0.04 32 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 0.06 0.06 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.30 -0.24 34 1 -0.01 -0.04 -0.03 0.01 0.03 0.02 -0.04 -0.14 -0.13 35 6 0.01 -0.02 -0.00 -0.01 0.02 0.00 -0.01 0.01 -0.07 36 1 -0.05 0.07 -0.00 0.05 -0.05 -0.01 -0.01 -0.18 0.11 37 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.04 38 1 0.01 0.00 0.03 -0.01 -0.00 -0.02 -0.05 -0.01 -0.01 39 1 0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.01 0.04 40 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.03 41 1 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.00 0.04 -0.01 42 1 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.14 -0.09 -0.14 43 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.04 44 1 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.06 0.03 -0.06 45 1 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.06 -0.00 -0.03 46 6 0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.04 -0.00 -0.08 47 1 -0.05 0.10 0.01 0.03 -0.07 -0.01 0.19 0.03 0.22 48 6 0.08 -0.04 0.03 -0.03 0.02 -0.01 0.01 -0.02 0.01 49 1 -0.18 0.16 -0.13 0.07 -0.06 0.06 -0.07 0.04 -0.03 50 1 -0.19 0.18 -0.16 0.11 -0.10 0.08 -0.04 0.05 -0.03 51 6 -0.06 0.03 -0.01 0.03 -0.01 0.01 0.02 0.02 0.00 52 1 0.14 0.01 -0.08 -0.06 -0.02 0.02 -0.10 -0.04 -0.03 53 6 -0.08 0.02 0.01 0.04 -0.01 -0.01 0.00 0.00 0.01 54 6 0.05 -0.02 0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.01 55 1 -0.08 0.06 0.06 0.01 -0.02 0.01 -0.05 0.02 0.02 56 1 0.01 0.01 0.04 -0.03 0.02 0.00 0.01 0.01 0.01 57 6 0.04 -0.03 0.02 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 58 1 0.02 -0.06 -0.01 -0.01 0.03 0.01 0.00 0.01 0.02 59 1 -0.03 0.03 -0.07 0.02 -0.02 0.04 0.01 -0.01 -0.01 60 6 -0.09 0.05 -0.04 0.05 -0.02 0.03 0.01 0.02 -0.00 61 1 0.32 -0.16 0.18 -0.19 0.07 -0.09 -0.04 -0.07 0.02 62 6 0.04 -0.02 0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.00 63 1 -0.08 -0.02 0.02 0.04 0.02 -0.01 -0.00 -0.00 0.01 64 1 0.05 0.07 -0.06 -0.03 -0.04 0.02 0.00 0.02 0.01 65 6 0.03 -0.03 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 66 1 -0.03 0.06 -0.03 0.01 -0.03 0.01 0.00 0.02 -0.01 67 1 0.04 0.04 0.04 -0.02 -0.01 -0.02 -0.00 0.01 -0.01 68 6 0.04 -0.03 0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.00 69 1 -0.09 -0.04 -0.04 0.06 0.03 0.02 0.06 0.02 0.01 70 1 0.04 -0.01 0.01 0.00 0.01 -0.00 0.11 0.04 0.02 71 6 -0.08 0.06 -0.03 0.03 -0.02 0.02 0.00 0.02 -0.00 72 1 0.31 -0.21 0.09 -0.12 0.09 -0.06 0.05 -0.02 0.01 73 1 -0.06 -0.05 -0.02 -0.01 0.01 -0.00 0.02 0.04 -0.01 74 6 -0.06 0.04 -0.02 -0.10 0.06 -0.04 0.00 -0.00 0.00 75 6 0.01 -0.01 0.02 0.01 -0.01 0.03 -0.00 0.00 -0.00 76 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 77 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 81 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.11 -0.03 0.02 0.18 -0.05 0.04 -0.00 0.00 -0.00 83 1 0.35 -0.23 0.07 0.56 -0.38 0.12 -0.01 0.01 -0.00 84 1 0.03 0.16 -0.13 0.05 0.26 -0.20 -0.00 -0.00 0.00 85 1 -0.01 -0.08 0.06 -0.01 -0.13 0.09 -0.00 0.00 -0.00 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 87 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 88 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 89 1 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 90 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 91 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 92 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 93 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 94 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 96 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 97 1 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 98 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 99 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 100 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 102 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 103 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 104 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 105 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 106 1 -0.01 -0.00 0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.00 107 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 108 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 109 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 110 1 -0.00 0.01 -0.01 0.01 -0.04 0.03 0.00 0.00 -0.00 111 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 205 206 207 A A A Frequencies -- 1347.4350 1348.4623 1349.9512 Red. masses -- 1.6203 1.5887 1.6004 Frc consts -- 1.7333 1.7020 1.7183 IR Inten -- 0.2168 5.3769 1.1699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.02 0.04 0.03 -0.02 -0.03 -0.04 -0.02 -0.02 3 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 6 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 7 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 14 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.02 17 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 20 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.01 0.03 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 24 1 0.10 -0.17 -0.03 0.00 -0.03 -0.02 -0.02 0.03 -0.01 25 1 -0.02 -0.02 0.05 -0.04 0.05 0.02 -0.03 0.05 0.00 26 6 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 27 6 -0.08 -0.04 0.04 -0.04 -0.03 -0.01 -0.01 -0.01 -0.01 28 1 0.32 0.05 -0.12 0.11 0.11 0.03 0.01 0.06 0.04 29 6 0.03 0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 30 1 0.01 0.06 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 31 1 -0.07 -0.03 -0.02 -0.04 0.00 -0.03 -0.01 0.01 -0.01 32 6 0.03 0.06 0.03 0.01 0.04 0.03 0.01 0.01 0.01 33 1 -0.05 -0.15 -0.10 -0.02 -0.13 -0.09 -0.01 -0.06 -0.05 34 1 0.01 -0.23 -0.17 -0.02 -0.14 -0.12 -0.01 -0.04 -0.03 35 6 -0.06 -0.03 0.04 -0.02 -0.02 -0.00 -0.01 -0.00 -0.01 36 1 0.21 -0.03 -0.28 0.06 -0.03 -0.08 0.02 -0.02 -0.01 37 6 0.02 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 38 1 -0.05 -0.04 -0.00 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 39 1 -0.03 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 40 6 0.09 -0.01 -0.07 0.04 0.00 -0.02 0.01 0.00 -0.00 41 1 -0.28 0.10 0.24 -0.10 0.05 0.09 -0.03 0.02 0.02 42 1 -0.31 0.09 0.25 -0.11 0.02 0.08 -0.01 -0.00 0.00 43 6 0.04 0.02 -0.02 0.02 0.01 0.00 0.01 0.00 0.00 44 1 0.02 -0.02 0.04 0.02 -0.01 0.01 0.01 0.00 -0.00 45 1 -0.02 -0.06 0.05 -0.02 -0.02 0.00 -0.01 -0.01 0.01 46 6 -0.05 -0.04 0.02 -0.02 -0.02 -0.01 -0.01 -0.00 -0.01 47 1 -0.04 0.18 0.16 0.02 0.12 0.13 0.02 0.02 0.05 48 6 0.01 -0.02 0.02 -0.03 0.06 -0.06 0.01 0.01 0.03 49 1 -0.10 0.06 -0.06 0.24 -0.16 0.15 0.05 -0.00 -0.04 50 1 -0.07 0.06 -0.04 0.23 -0.19 0.13 -0.15 0.04 -0.04 51 6 0.04 0.02 -0.01 -0.09 -0.03 0.04 0.01 -0.07 -0.08 52 1 -0.21 -0.03 0.00 0.51 0.01 -0.05 -0.06 0.25 0.24 53 6 0.01 -0.00 -0.01 -0.03 0.01 0.00 0.00 -0.03 -0.01 54 6 -0.01 -0.00 0.00 0.04 -0.00 -0.02 -0.08 0.06 0.07 55 1 -0.03 0.01 -0.01 0.01 0.00 0.05 0.27 -0.11 -0.16 56 1 0.05 -0.01 -0.02 -0.20 0.08 0.11 0.33 -0.19 -0.24 57 6 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.01 0.03 0.04 58 1 0.00 0.04 -0.01 0.00 -0.08 0.00 -0.01 0.01 -0.10 59 1 0.02 -0.02 -0.02 -0.04 0.03 0.06 -0.00 0.04 -0.03 60 6 0.03 0.02 -0.01 -0.05 -0.05 0.03 -0.01 -0.05 -0.04 61 1 -0.11 -0.09 -0.00 0.13 0.20 -0.02 0.28 0.13 -0.02 62 6 -0.01 -0.01 0.01 0.03 0.02 -0.02 0.00 0.01 0.02 63 1 0.00 -0.00 0.01 0.01 0.02 -0.02 0.00 0.02 0.02 64 1 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.05 -0.05 65 6 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.01 0.03 0.03 66 1 0.02 0.02 -0.00 -0.04 -0.05 -0.01 0.03 0.02 0.04 67 1 -0.01 0.01 -0.03 0.02 0.01 0.06 -0.02 -0.13 0.00 68 6 -0.04 -0.01 0.00 0.06 0.02 -0.00 0.08 0.05 0.03 69 1 0.09 0.06 0.01 -0.11 -0.09 -0.01 -0.32 -0.11 -0.04 70 1 0.14 0.05 0.02 -0.29 -0.11 -0.04 -0.25 -0.13 -0.07 71 6 0.02 0.01 -0.01 -0.04 -0.02 0.05 -0.01 -0.04 -0.06 72 1 0.00 0.00 0.06 0.03 -0.01 -0.19 -0.22 0.03 0.23 73 1 -0.07 -0.00 -0.02 0.01 -0.03 0.01 0.01 0.01 0.00 74 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 81 1 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 82 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 83 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.06 -0.04 0.01 84 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.02 85 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 86 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 89 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 91 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 93 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 94 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 97 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 98 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 99 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 100 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 101 1 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 102 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 103 1 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 104 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 105 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 106 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 108 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 109 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 110 1 -0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 111 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 208 209 210 A A A Frequencies -- 1358.6353 1358.7919 1364.9321 Red. masses -- 1.3069 1.3074 1.2775 Frc consts -- 1.4213 1.4222 1.4022 IR Inten -- 0.0319 0.0306 3.2348 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 -0.01 -0.02 -0.01 2 1 -0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.11 0.10 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 4 3 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 7 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.04 8 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.07 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.39 -0.09 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.31 -0.12 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.00 13 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.22 0.45 -0.16 14 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.13 0.20 -0.12 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 21 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.02 -0.05 -0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 25 1 -0.03 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 27 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 28 1 0.33 0.21 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.02 29 6 -0.05 0.00 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.22 -0.02 0.25 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 31 1 0.16 -0.01 0.19 0.00 -0.00 0.00 0.02 0.00 0.02 32 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.01 -0.03 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 34 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.01 35 6 0.01 0.03 -0.04 0.00 0.00 0.00 -0.00 0.00 0.01 36 1 -0.07 -0.23 0.30 -0.00 0.00 0.00 0.02 0.00 -0.02 37 6 0.07 0.04 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 38 1 -0.21 -0.14 0.00 0.00 0.00 -0.00 0.03 0.02 -0.00 39 1 -0.27 -0.18 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 40 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.02 42 1 -0.04 0.02 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 -0.01 -0.05 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 0.06 0.20 -0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.01 45 1 0.05 0.14 -0.18 0.00 0.00 0.00 -0.01 -0.01 0.01 46 6 0.03 -0.00 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 47 1 -0.25 0.02 -0.29 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 48 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 -0.04 0.02 -0.01 0.00 0.00 -0.01 50 1 0.00 -0.00 0.00 0.06 -0.02 0.02 0.00 -0.01 0.01 51 6 -0.00 -0.00 -0.00 0.01 0.05 0.04 -0.01 -0.00 -0.00 52 1 0.00 0.00 0.00 -0.04 -0.31 -0.28 0.02 0.01 0.00 53 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 54 6 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 55 1 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 56 1 -0.00 -0.00 -0.00 -0.06 0.02 0.03 -0.02 0.01 0.01 57 6 -0.00 0.00 0.00 -0.01 -0.02 0.08 -0.00 0.00 0.01 58 1 0.00 0.00 -0.00 0.02 0.04 -0.24 0.00 0.01 -0.05 59 1 -0.00 0.00 -0.00 0.03 0.06 -0.34 0.00 0.00 -0.01 60 6 0.00 -0.00 -0.00 -0.01 -0.04 0.02 0.01 -0.00 0.00 61 1 -0.00 0.00 -0.00 0.07 0.35 -0.12 -0.05 0.01 -0.02 62 6 -0.00 0.00 0.00 -0.01 -0.06 -0.05 -0.00 0.00 0.01 63 1 0.00 0.00 0.00 0.05 0.24 0.21 0.00 -0.00 -0.00 64 1 -0.00 -0.00 -0.00 0.03 0.18 0.16 -0.01 -0.03 -0.02 65 6 0.00 -0.00 0.00 0.02 0.07 -0.03 0.00 -0.00 0.00 66 1 0.00 0.00 0.00 -0.08 -0.31 0.10 -0.00 0.01 -0.00 67 1 0.00 0.00 0.00 -0.05 -0.22 0.08 0.00 0.01 -0.01 68 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 69 1 -0.00 -0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 -0.00 70 1 -0.00 -0.00 -0.00 0.06 0.01 0.01 -0.01 -0.01 -0.01 71 6 -0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.00 -0.00 72 1 -0.00 -0.00 0.00 -0.02 -0.07 0.35 -0.00 -0.00 0.01 73 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.11 0.02 -0.06 74 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 75 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.02 78 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.01 79 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.05 -0.09 80 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.05 81 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.21 -0.19 82 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 83 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 84 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 85 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 86 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 87 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 88 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 89 1 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 90 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 91 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 93 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 94 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 96 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 97 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 98 1 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.02 100 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 101 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.12 -0.06 102 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 0.00 103 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.22 -0.13 -0.11 104 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.09 -0.05 -0.07 105 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 106 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.02 107 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.03 0.01 -0.06 108 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 109 1 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.05 110 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.13 -0.08 111 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.11 0.14 -0.07 211 212 213 A A A Frequencies -- 1367.5950 1371.6905 1373.3902 Red. masses -- 1.3116 1.3820 1.2982 Frc consts -- 1.4454 1.5320 1.4427 IR Inten -- 16.7214 21.3331 1.6650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 -0.04 -0.07 -0.03 -0.01 -0.02 -0.01 2 1 0.09 0.19 0.19 0.14 0.29 0.33 0.04 0.08 0.10 3 8 0.01 0.02 0.01 0.02 0.03 0.01 0.01 0.01 0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 6 6 0.02 -0.02 0.00 0.04 -0.02 0.01 0.01 -0.01 0.00 7 8 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.02 0.03 -0.04 9 6 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.03 0.24 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.03 0.17 0.07 -0.01 0.01 0.00 -0.00 0.00 0.00 12 6 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.13 -0.27 0.09 -0.01 0.02 -0.01 -0.00 -0.00 0.00 14 1 0.09 -0.14 0.07 -0.00 0.01 -0.01 0.01 -0.01 0.00 15 6 0.01 0.00 -0.00 -0.03 -0.00 0.02 0.08 0.01 -0.04 16 1 -0.02 -0.02 0.01 0.06 0.05 -0.09 -0.22 -0.17 0.21 17 1 -0.04 -0.01 0.03 0.16 0.09 -0.14 -0.41 -0.18 0.33 18 6 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.06 -0.00 0.04 19 1 0.01 -0.00 -0.00 -0.17 0.06 0.04 0.43 -0.14 -0.10 20 1 -0.00 0.00 -0.00 -0.12 0.04 0.04 0.29 -0.11 -0.10 21 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 24 1 -0.02 0.03 0.00 -0.03 0.07 0.01 -0.01 0.02 0.00 25 1 -0.01 0.02 -0.01 -0.03 0.03 -0.00 -0.01 0.01 -0.00 26 6 0.00 0.01 0.01 0.00 0.02 0.01 -0.00 0.01 0.00 27 6 0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.00 28 1 -0.03 0.02 0.03 -0.06 0.06 0.10 -0.02 0.02 0.03 29 6 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 30 1 -0.00 0.00 -0.00 0.03 -0.00 0.04 0.01 -0.00 0.02 31 1 0.04 0.00 0.04 0.10 0.00 0.10 0.03 0.00 0.03 32 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 33 1 0.00 0.01 0.01 0.01 0.02 0.01 0.00 0.01 0.01 34 1 0.01 0.01 0.01 0.01 0.04 0.04 0.00 0.02 0.01 35 6 -0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.01 0.00 36 1 0.04 0.00 -0.04 0.03 -0.03 0.01 0.01 -0.01 0.01 37 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 38 1 0.05 0.03 -0.00 0.08 0.04 0.01 0.03 0.02 0.00 39 1 0.03 0.02 -0.00 0.02 0.02 0.01 0.01 0.01 0.00 40 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 41 1 -0.03 -0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.00 0.01 42 1 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 43 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 44 1 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 45 1 -0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.00 -0.01 0.01 46 6 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 47 1 -0.01 0.02 -0.01 -0.01 0.05 0.01 -0.00 0.02 0.01 48 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 49 1 0.01 0.00 -0.01 0.02 0.00 -0.02 0.00 0.00 -0.01 50 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 51 6 -0.01 -0.00 -0.01 -0.03 0.00 -0.02 -0.01 0.00 -0.01 52 1 0.04 0.02 0.00 0.13 0.03 -0.03 0.05 0.01 -0.01 53 6 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 54 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 55 1 -0.02 0.01 0.01 -0.06 0.03 0.01 -0.02 0.01 0.00 56 1 -0.02 0.01 0.01 -0.06 0.01 0.02 -0.01 0.01 0.00 57 6 -0.00 -0.00 0.02 -0.01 -0.00 0.05 -0.00 -0.00 0.02 58 1 0.01 0.03 -0.10 0.02 0.06 -0.26 0.01 0.02 -0.10 59 1 0.00 0.00 -0.02 0.01 0.02 -0.09 0.00 0.01 -0.04 60 6 0.02 -0.00 0.00 0.05 -0.01 -0.00 0.02 -0.00 -0.00 61 1 -0.09 0.01 -0.04 -0.21 0.02 -0.10 -0.09 0.01 -0.04 62 6 -0.00 0.01 0.01 -0.01 0.02 0.03 -0.00 0.01 0.01 63 1 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.00 -0.02 -0.01 64 1 -0.02 -0.05 -0.04 -0.03 -0.13 -0.11 -0.01 -0.05 -0.04 65 6 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 66 1 0.00 0.02 -0.00 -0.00 0.05 -0.01 -0.00 0.02 -0.01 67 1 0.01 0.03 -0.02 0.03 0.09 -0.04 0.01 0.04 -0.02 68 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 69 1 -0.01 0.00 -0.00 -0.04 -0.00 -0.01 -0.02 -0.00 -0.00 70 1 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 71 6 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.01 72 1 -0.02 0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.00 73 1 -0.15 0.06 -0.10 -0.29 0.09 -0.18 -0.08 0.03 -0.05 74 6 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.05 0.02 0.02 75 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.01 -0.01 76 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 77 6 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 78 1 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 79 1 0.07 -0.04 0.06 -0.01 0.00 -0.00 0.01 0.00 0.00 80 1 0.03 0.00 0.03 0.00 0.00 -0.00 -0.01 0.00 0.00 81 1 0.04 0.11 0.10 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 82 1 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.02 -0.07 0.03 83 1 0.01 -0.00 -0.00 -0.13 0.07 -0.02 0.24 -0.12 0.03 84 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.04 -0.06 0.05 85 1 -0.00 -0.01 0.01 -0.00 0.05 -0.02 0.01 -0.10 0.05 86 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 89 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 92 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 93 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 94 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 97 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 99 8 -0.02 -0.02 0.03 0.01 0.02 -0.02 0.01 0.01 -0.01 100 6 0.04 -0.03 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 101 1 -0.18 0.21 -0.10 0.09 -0.10 0.05 0.04 -0.05 0.02 102 6 -0.05 0.04 0.00 0.03 -0.03 -0.01 0.02 -0.02 -0.00 103 1 0.36 -0.21 -0.19 -0.24 0.14 0.12 -0.13 0.08 0.06 104 1 0.16 -0.06 -0.12 -0.11 0.05 0.08 -0.06 0.03 0.05 105 6 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 106 1 0.02 -0.02 -0.03 -0.03 0.01 0.04 -0.02 0.01 0.02 107 1 0.04 0.01 -0.09 -0.02 -0.01 0.05 -0.01 -0.00 0.03 108 6 0.03 -0.04 0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.01 109 1 0.00 0.03 -0.08 -0.00 -0.00 0.04 -0.00 0.00 0.02 110 1 -0.07 0.22 -0.14 0.04 -0.12 0.07 0.02 -0.06 0.04 111 1 -0.19 0.24 -0.12 0.12 -0.15 0.07 0.06 -0.07 0.04 214 215 216 A A A Frequencies -- 1379.4292 1379.5505 1380.6653 Red. masses -- 1.4697 1.4466 1.4652 Frc consts -- 1.6477 1.6221 1.6456 IR Inten -- 2.1721 1.3157 2.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 2 1 -0.05 -0.01 0.00 0.13 0.10 0.02 0.04 -0.06 -0.05 3 8 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 8 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 24 1 0.02 -0.03 -0.01 -0.00 0.02 0.02 0.06 -0.06 0.06 25 1 -0.01 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.04 26 6 0.02 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.02 -0.03 27 6 -0.01 0.02 0.00 0.02 -0.03 -0.00 0.04 -0.06 -0.01 28 1 -0.04 -0.11 -0.10 0.02 0.13 0.13 -0.17 0.09 0.25 29 6 0.04 0.00 0.05 -0.05 0.00 -0.06 -0.04 0.02 -0.04 30 1 -0.10 -0.01 -0.13 0.12 0.00 0.15 0.10 -0.06 0.09 31 1 -0.19 0.01 -0.21 0.22 -0.01 0.25 0.12 -0.03 0.20 32 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.03 -0.03 -0.02 0.04 0.03 0.01 0.01 0.06 0.04 34 1 -0.03 -0.01 -0.03 0.03 -0.01 0.02 -0.02 -0.06 -0.06 35 6 0.01 -0.04 -0.03 -0.01 0.04 0.03 -0.00 -0.01 -0.00 36 1 -0.18 0.11 0.05 0.20 -0.14 -0.04 -0.05 -0.08 0.13 37 6 0.05 0.04 0.00 -0.05 -0.04 -0.01 0.07 0.03 -0.01 38 1 -0.24 -0.14 -0.01 0.22 0.13 0.01 -0.26 -0.19 0.03 39 1 -0.13 -0.10 -0.01 0.12 0.10 0.01 -0.17 -0.07 0.04 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 41 1 -0.02 -0.01 0.03 0.03 0.00 -0.03 0.01 -0.05 0.01 42 1 0.03 -0.02 -0.03 -0.03 0.02 0.03 -0.07 -0.03 0.03 43 6 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.03 0.08 -0.10 44 1 -0.02 0.02 0.01 0.02 -0.04 0.02 -0.07 -0.19 0.26 45 1 -0.01 -0.01 -0.01 0.00 -0.03 0.07 -0.11 -0.33 0.43 46 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.05 0.04 0.05 47 1 -0.03 -0.12 -0.09 0.05 0.07 0.09 0.10 -0.36 -0.02 48 6 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.01 0.03 -0.06 -0.03 0.02 -0.03 0.01 -0.01 0.01 50 1 0.02 0.04 -0.02 0.04 -0.02 0.02 0.00 -0.00 0.00 51 6 -0.06 0.03 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 52 1 0.27 0.08 -0.05 0.05 0.09 0.06 -0.00 -0.02 -0.01 53 6 -0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 54 6 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 55 1 -0.04 0.02 0.02 -0.01 0.01 0.04 0.01 -0.00 -0.01 56 1 0.06 -0.04 -0.05 0.05 0.00 0.00 0.00 -0.00 -0.00 57 6 0.00 -0.02 0.06 0.01 -0.00 -0.04 0.00 0.00 0.00 58 1 0.03 0.07 -0.26 -0.00 -0.01 0.15 -0.00 -0.01 -0.00 59 1 -0.02 0.04 -0.14 -0.04 0.00 0.09 0.01 -0.00 -0.00 60 6 0.01 0.00 -0.00 -0.05 0.02 0.01 0.00 -0.00 -0.00 61 1 -0.00 0.12 -0.06 0.23 0.05 0.09 -0.01 -0.02 0.00 62 6 -0.02 -0.04 -0.02 -0.02 -0.07 -0.06 0.00 0.01 0.01 63 1 0.06 0.08 0.07 0.04 0.18 0.16 -0.01 -0.02 -0.02 64 1 0.02 0.16 0.11 0.06 0.32 0.28 -0.00 -0.03 -0.03 65 6 -0.02 -0.10 0.04 -0.02 -0.06 0.01 0.00 0.01 -0.00 66 1 0.05 0.24 -0.08 0.07 0.13 -0.03 -0.01 -0.02 0.01 67 1 0.10 0.43 -0.16 0.05 0.26 -0.07 -0.01 -0.04 0.01 68 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 69 1 -0.03 0.03 -0.01 0.02 0.05 -0.00 0.01 -0.00 0.00 70 1 0.04 0.05 0.03 -0.02 0.03 0.02 0.01 -0.00 -0.00 71 6 0.06 0.01 0.00 0.07 0.00 0.01 -0.01 0.00 -0.00 72 1 -0.22 0.19 -0.05 -0.24 0.18 0.07 0.04 -0.03 -0.00 73 1 0.03 -0.00 0.01 0.08 0.03 0.02 0.01 -0.03 0.02 74 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 79 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 80 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 81 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 82 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 83 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 84 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 85 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 86 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 89 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 90 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 93 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 94 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 -0.01 0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 97 1 -0.00 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.00 98 1 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 99 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 100 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 102 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 103 1 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 104 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 105 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 106 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 107 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 108 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 110 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 111 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 217 218 219 A A A Frequencies -- 1382.8425 1394.9052 1395.8711 Red. masses -- 1.4405 1.4207 1.2134 Frc consts -- 1.6230 1.6287 1.3930 IR Inten -- 17.7015 5.8670 6.3923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 2 1 0.22 0.29 0.24 0.00 -0.07 -0.13 -0.04 -0.06 -0.05 3 8 0.01 0.03 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 11 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.03 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 17 1 -0.03 0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.01 -0.02 -0.00 0.04 -0.06 0.02 0.01 -0.01 0.00 24 1 -0.03 0.05 -0.01 -0.12 0.21 -0.01 -0.02 0.04 -0.00 25 1 -0.05 0.09 -0.03 -0.14 0.20 -0.01 -0.03 0.04 0.00 26 6 0.02 0.03 0.02 -0.03 0.05 0.03 -0.01 0.01 0.00 27 6 0.00 0.01 -0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.01 28 1 -0.09 -0.06 -0.02 -0.08 0.18 0.18 -0.01 0.03 0.03 29 6 0.03 0.00 0.05 -0.00 0.01 0.00 -0.00 0.00 -0.00 30 1 -0.10 -0.01 -0.12 -0.01 0.04 -0.00 0.00 0.01 0.01 31 1 -0.14 0.02 -0.17 0.05 0.05 -0.01 0.01 0.01 0.00 32 6 -0.01 -0.01 -0.01 -0.01 -0.06 -0.06 -0.00 -0.01 -0.01 33 1 -0.03 0.02 0.03 -0.02 0.26 0.22 -0.00 0.05 0.04 34 1 -0.03 0.05 0.02 -0.01 0.23 0.15 -0.00 0.05 0.03 35 6 0.02 -0.04 -0.02 0.04 -0.03 0.01 0.01 -0.00 0.00 36 1 -0.20 0.14 0.06 -0.18 0.23 0.04 -0.04 0.04 0.01 37 6 0.04 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 38 1 -0.19 -0.12 0.01 0.01 -0.02 0.06 0.01 -0.00 0.01 39 1 -0.12 -0.09 -0.01 0.01 0.03 0.02 0.00 0.01 0.00 40 6 0.01 -0.01 -0.02 0.06 -0.02 -0.05 0.01 -0.00 -0.01 41 1 -0.08 0.00 0.08 -0.20 0.10 0.13 -0.04 0.02 0.03 42 1 -0.04 0.01 0.03 -0.20 0.12 0.21 -0.04 0.02 0.04 43 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 44 1 -0.03 0.03 0.00 -0.02 0.03 -0.02 -0.00 0.00 0.00 45 1 -0.03 -0.01 -0.01 -0.06 -0.02 -0.00 -0.01 -0.00 -0.00 46 6 -0.01 0.00 0.02 0.00 -0.04 0.01 -0.00 -0.01 -0.00 47 1 -0.08 -0.03 -0.09 -0.10 0.22 0.05 -0.01 0.05 0.02 48 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 49 1 -0.02 -0.00 0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.00 50 1 0.01 -0.06 0.04 0.07 -0.02 0.03 -0.01 0.00 -0.00 51 6 0.03 -0.03 0.01 0.00 0.02 0.01 -0.01 -0.00 -0.00 52 1 -0.17 0.06 0.13 0.04 -0.06 -0.07 0.02 0.01 -0.00 53 6 -0.00 0.00 -0.04 0.03 -0.01 0.00 -0.00 -0.00 0.00 54 6 0.02 -0.01 -0.00 -0.03 0.02 0.03 0.00 -0.00 -0.00 55 1 -0.02 0.01 0.06 0.11 -0.05 -0.07 -0.02 0.01 0.01 56 1 -0.06 0.06 0.08 0.13 -0.06 -0.08 -0.00 0.00 0.00 57 6 0.01 0.02 -0.09 0.00 -0.01 0.02 0.00 -0.00 0.00 58 1 -0.03 -0.05 0.34 0.00 -0.02 -0.03 0.00 0.00 -0.01 59 1 -0.03 -0.04 0.24 0.02 0.01 -0.11 -0.00 -0.00 0.01 60 6 -0.03 0.02 0.02 -0.02 -0.01 -0.02 0.00 0.00 -0.00 61 1 0.13 -0.05 0.11 0.14 0.02 0.02 -0.02 -0.01 -0.00 62 6 -0.01 -0.04 -0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 63 1 -0.02 0.12 0.12 0.02 -0.04 -0.05 -0.02 -0.00 0.01 64 1 0.02 0.14 0.17 0.02 0.02 -0.03 -0.00 -0.01 0.01 65 6 0.00 0.03 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 66 1 0.02 -0.09 0.05 0.00 0.04 -0.02 -0.00 -0.00 0.00 67 1 -0.03 -0.11 0.06 0.00 0.02 0.00 0.00 0.01 -0.00 68 6 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 69 1 0.00 0.02 -0.00 0.13 0.04 0.02 -0.02 -0.00 -0.00 70 1 -0.09 -0.04 -0.02 0.09 0.03 0.01 0.01 0.00 0.00 71 6 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.00 0.00 -0.01 72 1 -0.08 0.02 0.17 0.09 -0.02 -0.12 -0.01 0.00 0.02 73 1 -0.13 0.10 -0.11 0.09 -0.05 0.06 -0.02 -0.03 0.01 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 79 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 81 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 83 1 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 84 1 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 85 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 87 6 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.05 -0.03 -0.04 88 1 0.01 0.01 0.02 -0.04 -0.05 -0.09 0.13 0.12 0.26 89 1 0.01 0.02 0.01 -0.06 -0.08 -0.03 0.19 0.23 0.07 90 1 0.02 0.00 0.02 -0.09 -0.02 -0.04 0.27 0.06 0.13 91 6 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.06 -0.08 92 1 0.00 0.00 0.00 -0.04 0.03 -0.04 0.30 -0.23 0.26 93 1 -0.00 -0.00 -0.00 -0.01 0.02 -0.06 0.07 -0.12 0.43 94 1 -0.00 0.00 0.00 0.00 0.05 -0.04 0.01 -0.37 0.26 95 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 96 1 -0.01 0.01 0.00 0.04 -0.03 -0.01 0.08 -0.08 -0.01 97 1 -0.01 0.01 0.01 0.02 -0.03 -0.04 0.05 -0.07 -0.09 98 1 -0.00 0.02 0.00 0.00 -0.05 -0.01 0.03 -0.12 -0.00 99 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 100 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 101 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 102 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 103 1 -0.07 0.04 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.00 104 1 -0.04 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 105 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 106 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 107 1 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 108 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 -0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 110 1 0.00 -0.02 0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 111 1 0.02 -0.02 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1396.5334 1396.9455 1399.3097 Red. masses -- 1.2827 1.3272 1.3334 Frc consts -- 1.4739 1.5260 1.5383 IR Inten -- 6.0047 2.1308 5.0062 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 2 1 -0.18 -0.25 -0.16 0.09 0.14 0.10 -0.04 -0.03 -0.01 3 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 8 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 8 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.11 -0.02 10 1 0.00 0.03 0.01 -0.00 -0.02 -0.00 0.04 0.52 0.09 11 1 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.02 0.44 0.15 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.10 0.03 13 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.20 0.40 -0.13 14 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.20 0.34 -0.14 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 17 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 20 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.03 0.06 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 25 1 -0.04 0.04 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.00 26 6 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 28 1 -0.02 0.04 0.05 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 30 1 0.03 0.01 0.03 -0.02 -0.00 -0.03 -0.00 -0.00 -0.00 31 1 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 32 6 -0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 33 1 -0.01 0.08 0.07 0.00 -0.03 -0.03 0.00 -0.01 -0.00 34 1 -0.00 0.10 0.06 0.00 -0.05 -0.03 0.00 -0.00 0.00 35 6 0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 36 1 -0.07 0.04 0.06 0.04 -0.01 -0.04 0.00 -0.01 0.01 37 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.01 -0.00 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 39 1 0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 40 6 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 41 1 -0.07 0.04 0.05 0.04 -0.02 -0.03 0.00 -0.00 -0.00 42 1 -0.06 0.03 0.06 0.02 -0.01 -0.02 0.00 -0.00 -0.00 43 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 -0.01 -0.02 0.03 0.00 0.02 -0.02 -0.00 -0.00 0.01 45 1 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 46 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 47 1 -0.00 0.09 0.07 -0.02 -0.04 -0.05 -0.00 0.00 0.00 48 6 0.03 -0.02 0.02 -0.04 0.03 -0.02 -0.00 0.00 -0.00 49 1 -0.08 0.06 -0.04 0.16 -0.11 0.07 0.02 -0.01 0.01 50 1 -0.14 0.08 -0.08 0.11 -0.05 0.06 0.01 -0.01 0.01 51 6 0.02 -0.01 -0.02 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 52 1 -0.11 0.07 0.09 0.15 0.05 0.02 0.02 0.01 0.01 53 6 -0.04 0.01 0.00 0.06 0.00 0.01 0.00 -0.00 -0.00 54 6 0.04 -0.02 -0.03 -0.05 0.02 0.03 -0.00 0.00 0.00 55 1 -0.13 0.06 0.07 0.17 -0.09 -0.09 0.01 -0.01 -0.00 56 1 -0.21 0.07 0.11 0.18 -0.06 -0.10 0.02 -0.00 -0.01 57 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.04 0.02 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 59 1 -0.03 0.02 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 60 6 0.02 -0.02 0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 61 1 -0.16 0.09 -0.07 0.14 0.01 0.03 0.02 0.00 0.00 62 6 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 63 1 -0.00 0.03 0.03 0.03 0.01 0.00 0.00 0.01 0.01 64 1 -0.01 -0.03 0.02 0.01 0.00 -0.07 0.00 0.01 -0.00 65 6 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 66 1 0.00 0.04 -0.01 0.03 0.04 0.00 0.01 0.00 0.00 67 1 -0.00 -0.01 -0.02 0.01 0.00 0.05 0.00 0.01 0.01 68 6 0.04 0.01 0.00 -0.06 -0.04 -0.01 -0.01 -0.00 -0.00 69 1 -0.13 -0.03 -0.03 0.22 0.06 0.04 0.02 0.01 0.00 70 1 -0.13 -0.03 0.00 0.27 0.07 0.02 0.04 0.01 0.00 71 6 0.00 -0.01 -0.00 -0.03 0.04 -0.00 -0.00 0.01 -0.00 72 1 -0.09 0.04 0.01 0.24 -0.14 0.02 0.02 -0.01 0.02 73 1 -0.13 -0.13 0.03 0.08 0.08 -0.02 -0.03 -0.02 -0.01 74 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.00 0.02 77 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.10 -0.05 79 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.05 -0.03 80 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.13 0.09 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 82 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 83 1 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 84 1 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 85 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 86 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 87 6 -0.03 -0.03 -0.03 -0.04 -0.03 -0.03 0.00 0.00 0.00 88 1 0.07 0.11 0.16 0.09 0.13 0.21 -0.00 -0.01 -0.01 89 1 0.11 0.15 0.05 0.14 0.19 0.06 -0.01 -0.01 -0.00 90 1 0.19 0.04 0.08 0.23 0.05 0.10 -0.01 -0.00 -0.00 91 6 0.01 -0.02 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 92 1 -0.08 0.08 -0.06 -0.03 0.04 -0.02 0.00 -0.00 0.00 93 1 -0.01 0.04 -0.12 0.00 0.02 -0.05 -0.00 -0.00 0.00 94 1 -0.01 0.10 -0.07 -0.01 0.04 -0.02 0.00 -0.00 0.00 95 6 0.03 -0.06 -0.03 0.03 -0.06 -0.03 -0.00 0.00 0.00 96 1 -0.24 0.21 0.06 -0.22 0.20 0.06 0.01 -0.01 -0.00 97 1 -0.11 0.20 0.23 -0.09 0.19 0.21 0.01 -0.01 -0.01 98 1 -0.04 0.32 0.06 -0.03 0.29 0.06 0.00 -0.01 -0.00 99 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 100 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 101 1 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.06 0.06 -0.03 102 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 103 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.05 0.03 0.02 104 1 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.05 0.04 0.03 105 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 106 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 107 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 108 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 109 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.01 110 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 111 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.07 -0.03 223 224 225 A A A Frequencies -- 1399.5815 1400.3122 1400.7107 Red. masses -- 1.4783 1.4184 1.4706 Frc consts -- 1.7061 1.6387 1.7000 IR Inten -- 0.2051 0.6589 1.2419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.01 2 1 -0.19 -0.18 -0.06 -0.11 -0.05 -0.02 -0.03 0.04 0.06 3 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 4 3 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 7 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 10 1 0.00 0.00 0.00 -0.01 -0.09 -0.02 0.00 0.04 0.01 11 1 0.00 -0.00 -0.00 -0.01 -0.07 -0.02 0.00 0.03 0.01 12 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 0.03 -0.06 0.02 -0.01 0.02 -0.01 14 1 0.00 -0.00 0.00 0.03 -0.05 0.02 -0.01 0.02 -0.01 15 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 16 1 -0.01 -0.00 0.01 -0.02 -0.02 0.03 0.02 0.01 -0.02 17 1 -0.01 -0.01 0.01 -0.03 -0.02 0.02 0.02 0.01 -0.02 18 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 19 1 0.00 -0.01 0.00 -0.07 0.02 0.02 0.06 -0.01 -0.01 20 1 -0.00 -0.00 0.01 -0.06 0.02 0.02 0.04 -0.01 -0.02 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.03 24 1 -0.03 0.04 -0.00 0.03 -0.02 0.01 0.02 0.03 0.02 25 1 -0.02 0.02 0.00 0.03 -0.07 0.02 0.05 -0.12 0.03 26 6 -0.01 0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.02 0.03 27 6 0.01 -0.00 -0.01 -0.00 0.03 0.04 0.02 0.05 0.05 28 1 -0.03 0.03 0.03 0.02 -0.12 -0.10 -0.08 -0.21 -0.12 29 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 30 1 -0.01 0.01 -0.01 0.11 -0.04 0.13 0.08 -0.06 0.11 31 1 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.03 -0.03 -0.02 32 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 33 1 -0.00 0.04 0.03 0.01 -0.05 -0.05 -0.00 -0.12 -0.10 34 1 0.00 0.02 0.02 0.01 0.13 0.11 0.00 0.14 0.10 35 6 -0.00 -0.00 0.01 0.03 0.03 -0.06 0.02 0.05 -0.07 36 1 -0.00 0.02 -0.01 -0.10 -0.12 0.25 -0.08 -0.22 0.30 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 0.01 0.04 38 1 0.01 0.00 0.00 0.02 0.01 0.04 0.02 0.02 0.04 39 1 -0.00 0.00 -0.00 -0.04 -0.01 0.05 -0.12 -0.06 0.05 40 6 0.01 -0.00 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.02 41 1 -0.01 0.01 0.01 -0.10 0.05 0.09 -0.12 0.04 0.13 42 1 -0.03 0.02 0.03 0.02 -0.01 -0.03 -0.03 -0.01 -0.01 43 6 -0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 44 1 -0.00 0.01 -0.01 -0.02 -0.13 0.16 -0.06 -0.16 0.22 45 1 -0.01 0.00 -0.00 0.02 0.03 -0.03 0.00 0.03 -0.05 46 6 0.01 -0.01 0.00 -0.03 -0.03 -0.05 -0.02 -0.05 -0.04 47 1 -0.03 0.04 -0.01 0.11 0.11 0.22 0.06 0.17 0.21 48 6 -0.01 0.03 -0.03 -0.00 0.01 -0.01 -0.01 -0.00 0.00 49 1 0.11 -0.07 0.09 0.04 -0.03 0.03 0.02 -0.02 -0.00 50 1 0.08 -0.10 0.05 0.02 -0.03 0.02 -0.00 0.01 0.00 51 6 -0.08 -0.02 0.02 -0.02 -0.01 0.00 0.01 -0.01 -0.01 52 1 0.29 0.05 0.01 0.08 0.03 0.01 -0.03 0.05 0.05 53 6 0.00 -0.03 0.03 0.01 -0.01 0.01 0.01 0.01 -0.01 54 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.01 55 1 -0.12 0.04 0.08 -0.01 0.00 0.01 0.07 -0.03 -0.03 56 1 0.13 -0.03 -0.06 0.05 -0.01 -0.02 -0.01 0.01 0.01 57 6 0.01 -0.01 -0.04 0.00 -0.00 -0.01 -0.00 0.01 0.00 58 1 0.01 -0.02 -0.06 0.00 -0.00 -0.02 -0.01 0.00 0.02 59 1 -0.01 -0.08 0.30 -0.00 -0.02 0.07 -0.00 0.02 -0.04 60 6 0.05 0.08 -0.01 0.01 0.01 -0.00 -0.01 -0.03 0.01 61 1 -0.16 -0.30 0.09 -0.02 -0.06 0.02 0.07 0.11 -0.02 62 6 -0.03 -0.03 0.02 -0.01 -0.01 0.00 0.01 -0.00 -0.01 63 1 -0.04 0.04 0.09 -0.00 0.02 0.03 0.02 0.05 0.03 64 1 -0.03 -0.01 0.02 -0.01 0.00 -0.00 0.01 0.02 -0.01 65 6 0.02 0.03 0.02 0.01 0.00 0.01 -0.00 -0.01 0.00 66 1 -0.01 -0.22 0.12 0.00 -0.04 0.03 0.03 0.08 -0.03 67 1 0.03 0.06 0.02 0.01 0.02 0.01 -0.00 -0.01 0.02 68 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 69 1 -0.14 -0.03 -0.02 -0.01 -0.00 -0.00 0.10 0.03 0.01 70 1 0.22 0.06 0.02 0.09 0.03 0.01 0.05 0.01 0.01 71 6 0.02 0.01 -0.11 0.00 0.01 -0.03 -0.02 0.02 0.02 72 1 -0.05 -0.07 0.43 0.01 -0.03 0.11 0.09 -0.03 -0.05 73 1 -0.10 -0.06 -0.01 -0.04 -0.01 -0.01 -0.06 0.03 -0.04 74 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 75 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 77 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 78 1 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.01 0.01 -0.00 79 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 80 1 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.01 0.01 81 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 82 1 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 83 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 84 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 85 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 86 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 87 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.02 -0.03 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 89 1 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 90 1 -0.05 -0.01 -0.02 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 91 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 92 1 -0.03 0.02 -0.02 -0.01 0.00 -0.00 0.01 -0.01 0.01 93 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.02 94 1 -0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 95 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 96 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.01 97 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 98 1 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.01 99 8 0.01 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 100 6 -0.03 0.02 -0.01 0.06 -0.06 0.01 -0.05 0.05 -0.01 101 1 0.10 -0.11 0.05 -0.26 0.27 -0.11 0.20 -0.21 0.09 102 6 -0.03 0.02 0.01 0.06 -0.04 -0.03 -0.05 0.03 0.02 103 1 0.12 -0.08 -0.05 -0.26 0.17 0.11 0.22 -0.14 -0.10 104 1 0.09 -0.06 -0.06 -0.20 0.12 0.14 0.17 -0.10 -0.12 105 6 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.01 0.02 106 1 0.02 -0.01 -0.02 -0.05 0.02 0.04 0.04 -0.02 -0.03 107 1 0.03 -0.01 -0.03 -0.08 0.03 0.06 0.06 -0.02 -0.05 108 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 109 1 0.02 -0.04 0.01 -0.03 0.12 -0.02 0.03 -0.08 0.03 110 1 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.02 -0.01 111 1 0.09 -0.11 0.05 -0.24 0.30 -0.12 0.18 -0.23 0.09 226 227 228 A A A Frequencies -- 1402.1318 1403.2325 1406.2136 Red. masses -- 1.4631 1.4976 1.3324 Frc consts -- 1.6948 1.7374 1.5523 IR Inten -- 3.3348 0.8562 1.4194 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 1 0.20 0.24 0.09 -0.09 -0.09 0.01 0.01 -0.00 0.01 3 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.02 9 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.02 11 1 0.00 0.04 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 12 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.02 0.04 -0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 14 1 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 15 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.03 0.06 16 1 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.30 0.20 -0.24 17 1 0.02 0.01 -0.02 -0.01 -0.00 0.01 0.33 0.11 -0.24 18 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.02 0.05 19 1 0.04 -0.01 -0.01 -0.02 0.01 0.00 0.51 -0.14 -0.13 20 1 0.03 -0.01 -0.01 -0.02 0.01 0.00 0.43 -0.14 -0.17 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 24 1 0.11 -0.14 0.03 0.08 -0.12 0.01 -0.00 0.01 -0.00 25 1 -0.07 0.07 0.01 -0.06 0.08 -0.00 -0.00 0.00 -0.00 26 6 0.04 0.01 0.02 0.03 0.02 0.00 -0.00 0.00 -0.00 27 6 -0.08 -0.03 0.03 -0.06 -0.04 0.01 0.00 -0.00 -0.00 28 1 0.30 0.10 -0.08 0.26 0.14 -0.02 -0.01 0.00 0.01 29 6 -0.01 0.02 -0.02 -0.00 0.03 -0.02 0.00 -0.00 0.00 30 1 0.15 0.02 0.18 0.09 0.03 0.09 -0.00 0.00 -0.00 31 1 -0.03 0.03 -0.05 -0.01 0.03 -0.02 0.00 0.00 0.00 32 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 33 1 0.02 0.09 0.04 0.02 0.12 0.08 -0.00 0.00 0.00 34 1 0.01 0.08 0.09 0.01 0.00 0.03 -0.00 0.00 0.00 35 6 0.06 -0.03 -0.01 0.04 -0.04 0.02 -0.00 0.00 0.00 36 1 -0.17 0.15 0.09 -0.09 0.18 -0.04 0.00 0.00 -0.00 37 6 -0.02 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 38 1 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 39 1 0.19 0.13 0.03 0.18 0.12 0.00 -0.00 -0.00 -0.00 40 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 -0.00 -0.00 41 1 -0.08 0.03 0.05 -0.00 0.01 -0.02 -0.00 0.00 -0.00 42 1 0.15 -0.05 -0.12 0.13 -0.05 -0.10 -0.01 0.00 0.01 43 6 0.04 -0.01 0.01 0.03 -0.01 0.01 -0.00 0.00 -0.00 44 1 0.05 -0.02 0.01 0.06 0.04 -0.07 -0.00 0.00 -0.00 45 1 0.04 -0.01 0.00 0.03 -0.02 0.02 -0.00 -0.00 0.00 46 6 -0.06 0.04 -0.06 -0.03 0.05 -0.03 0.00 -0.00 0.00 47 1 0.25 -0.11 0.22 0.17 -0.16 0.08 -0.01 0.01 -0.00 48 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 49 1 -0.05 0.03 -0.01 0.10 -0.07 0.03 0.01 -0.01 0.01 50 1 0.05 -0.04 0.03 -0.09 0.06 -0.05 -0.02 0.01 -0.01 51 6 -0.01 0.03 0.03 0.00 -0.06 -0.05 -0.00 -0.01 -0.00 52 1 0.01 -0.15 -0.14 0.01 0.24 0.22 0.01 0.02 0.02 53 6 -0.00 -0.01 0.01 0.01 0.03 0.00 -0.00 0.00 0.00 54 6 -0.01 -0.00 0.01 0.01 -0.00 -0.02 0.00 -0.01 -0.01 55 1 -0.04 0.03 -0.01 0.05 -0.04 0.01 -0.03 0.01 0.01 56 1 0.09 -0.05 -0.06 -0.13 0.09 0.10 -0.03 0.01 0.02 57 6 0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.00 0.00 -0.00 58 1 0.01 -0.02 -0.03 -0.01 0.03 0.02 -0.00 0.01 -0.00 59 1 0.02 -0.03 -0.02 -0.03 0.03 0.07 -0.01 -0.00 0.03 60 6 -0.00 0.04 -0.03 0.01 -0.06 0.04 0.01 0.00 0.01 61 1 -0.01 -0.18 0.06 -0.04 0.25 -0.10 -0.03 0.00 -0.01 62 6 -0.00 0.02 0.02 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 63 1 -0.04 -0.14 -0.11 0.05 0.22 0.18 -0.00 0.02 0.02 64 1 -0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.00 65 6 -0.00 0.02 -0.02 0.01 -0.02 0.03 0.00 0.00 0.00 66 1 -0.05 -0.13 0.03 0.07 0.17 -0.03 0.00 0.00 0.00 67 1 -0.01 0.00 -0.03 0.01 -0.02 0.05 0.00 0.00 0.00 68 6 0.02 0.03 0.00 -0.03 -0.04 -0.01 0.00 -0.00 0.00 69 1 -0.09 -0.06 0.00 0.10 0.07 -0.01 -0.01 -0.00 -0.01 70 1 -0.10 -0.04 -0.03 0.18 0.07 0.05 0.01 0.01 0.01 71 6 0.03 -0.03 0.00 -0.04 0.05 -0.02 -0.00 0.00 -0.01 72 1 -0.13 0.07 -0.03 0.21 -0.12 0.09 0.00 -0.01 0.04 73 1 0.19 0.10 0.02 -0.14 -0.03 -0.04 0.00 0.00 0.00 74 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.02 76 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 79 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 80 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 81 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 82 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.15 -0.01 0.02 83 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 84 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.03 -0.04 85 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.07 0.07 -0.10 86 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 88 1 0.02 0.04 0.06 -0.03 -0.05 -0.07 -0.00 -0.01 -0.01 89 1 0.04 0.05 0.02 -0.05 -0.07 -0.02 -0.01 -0.01 -0.00 90 1 0.07 0.02 0.02 -0.09 -0.02 -0.03 -0.01 -0.00 -0.00 91 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 92 1 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.00 0.00 93 1 -0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.00 0.00 94 1 -0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 95 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 96 1 -0.06 0.05 0.02 0.08 -0.06 -0.03 0.01 -0.01 -0.00 97 1 -0.02 0.04 0.05 0.03 -0.06 -0.06 0.00 -0.01 -0.01 98 1 -0.00 0.08 0.02 0.00 -0.10 -0.03 0.00 -0.01 -0.00 99 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 100 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 101 1 0.05 -0.06 0.03 0.01 -0.02 0.01 -0.05 0.06 -0.02 102 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 103 1 0.07 -0.04 -0.03 0.01 -0.01 -0.01 -0.04 0.03 0.02 104 1 0.05 -0.03 -0.03 0.01 -0.01 -0.01 -0.03 0.02 0.02 105 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 106 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 107 1 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 108 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 109 1 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 110 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 111 1 0.05 -0.06 0.03 0.02 -0.02 0.01 -0.05 0.06 -0.03 229 230 231 A A A Frequencies -- 1414.2467 1424.5051 1467.0403 Red. masses -- 1.4125 1.2177 3.4969 Frc consts -- 1.6646 1.4558 4.4342 IR Inten -- 35.1812 0.6883 531.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.03 0.00 0.00 0.00 0.17 0.20 0.12 2 1 0.39 0.34 0.00 0.01 0.00 0.01 0.15 -0.05 0.44 3 8 -0.04 -0.04 -0.03 -0.00 -0.00 -0.00 -0.13 -0.14 -0.09 4 3 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.03 -0.06 -0.03 -0.00 0.00 0.00 -0.09 -0.07 -0.04 6 6 -0.04 0.03 0.00 0.00 -0.00 0.00 0.19 0.10 0.08 7 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 11 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 12 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 13 1 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.05 14 1 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.06 -0.04 -0.05 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 16 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.04 0.01 0.09 17 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.10 0.04 18 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.04 0.00 0.01 -0.00 -0.00 0.00 0.02 0.02 -0.01 20 1 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.02 0.01 -0.02 21 6 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 24 1 -0.04 0.06 -0.00 -0.00 0.00 0.00 0.02 0.09 0.08 25 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.09 0.02 0.09 26 6 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.02 27 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 28 1 -0.07 -0.00 0.04 -0.00 0.00 0.00 -0.03 0.05 0.05 29 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 30 1 -0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.02 0.05 0.01 31 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.04 0.04 -0.02 32 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 33 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 0.04 0.03 34 1 -0.01 0.04 0.01 0.00 0.00 0.00 0.01 0.03 0.03 35 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 36 1 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.01 0.01 0.00 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 39 1 -0.05 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.01 0.02 -0.00 41 1 -0.04 0.02 0.03 -0.00 0.00 0.00 0.01 -0.05 0.07 42 1 -0.08 0.05 0.08 -0.00 0.00 0.00 -0.06 -0.06 -0.04 43 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 44 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 45 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 46 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 47 1 -0.06 0.09 0.00 -0.00 0.00 0.00 -0.02 0.06 0.02 48 6 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 49 1 0.04 -0.04 0.06 -0.00 0.00 0.00 0.06 -0.02 -0.07 50 1 -0.14 0.10 -0.09 0.01 -0.01 0.01 0.10 -0.01 0.05 51 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.00 0.01 52 1 0.02 0.12 0.10 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 53 6 -0.01 0.04 0.07 0.00 -0.00 -0.00 -0.02 -0.02 -0.07 54 6 0.01 -0.02 -0.04 -0.00 0.00 0.00 0.01 0.01 0.03 55 1 -0.05 0.01 0.01 -0.00 0.00 -0.00 0.01 0.03 -0.04 56 1 -0.12 0.06 0.06 0.01 -0.01 -0.01 -0.03 -0.04 0.00 57 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 1 -0.00 0.04 -0.06 0.00 -0.00 0.00 -0.00 -0.02 0.03 59 1 -0.02 0.01 0.08 -0.00 -0.00 0.01 0.01 -0.00 -0.00 60 6 0.04 -0.01 0.03 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 61 1 -0.22 0.06 -0.09 0.00 -0.01 0.01 0.11 -0.01 0.03 62 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 1 0.00 0.07 0.08 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 64 1 -0.02 -0.08 -0.04 0.00 0.02 -0.02 0.01 0.02 0.02 65 6 0.01 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 66 1 0.00 0.02 0.01 -0.00 -0.01 0.00 0.06 -0.01 0.02 67 1 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.06 68 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 69 1 -0.14 -0.05 -0.04 -0.00 0.00 0.00 0.08 0.04 0.02 70 1 0.03 0.04 0.03 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 71 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 72 1 0.03 -0.05 0.11 -0.01 0.00 0.00 0.01 0.00 -0.02 73 1 0.61 0.13 0.16 -0.01 0.00 -0.01 -0.58 0.07 -0.20 74 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 75 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 76 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 79 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 80 1 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 82 1 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.04 -0.02 83 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 0.05 84 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.01 0.02 85 1 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.05 -0.04 86 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.05 0.04 0.04 -0.00 -0.00 -0.00 88 1 -0.01 -0.01 -0.02 -0.12 -0.16 -0.28 0.01 0.01 0.01 89 1 -0.01 -0.01 -0.01 -0.20 -0.25 -0.07 -0.00 0.02 0.01 90 1 -0.02 -0.00 -0.01 -0.30 -0.07 -0.12 0.01 -0.00 0.01 91 6 -0.00 0.00 -0.00 -0.02 0.04 -0.06 0.01 -0.00 0.00 92 1 0.00 -0.00 0.00 0.21 -0.16 0.18 -0.01 0.01 -0.01 93 1 0.00 -0.00 0.01 0.03 -0.08 0.30 -0.02 -0.00 -0.02 94 1 0.00 -0.01 0.00 0.00 -0.25 0.18 -0.02 0.02 0.00 95 6 -0.00 0.00 0.00 0.04 -0.07 -0.03 -0.00 0.01 -0.00 96 1 0.01 -0.01 -0.01 -0.26 0.21 0.07 -0.01 -0.02 0.03 97 1 0.00 -0.01 -0.01 -0.12 0.20 0.24 0.01 -0.02 -0.03 98 1 -0.00 -0.01 -0.01 -0.03 0.34 0.06 0.02 -0.01 0.02 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 100 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 102 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 103 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 104 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 105 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 106 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 107 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 108 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 109 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 110 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 111 1 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.01 232 233 234 A A A Frequencies -- 1475.4727 1480.9072 1482.0533 Red. masses -- 1.0487 1.0822 1.0529 Frc consts -- 1.3451 1.3984 1.3626 IR Inten -- 0.5775 1.6301 0.5753 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 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 24 1 -0.00 -0.00 -0.00 0.02 0.02 0.03 -0.05 -0.05 -0.09 25 1 0.00 0.00 -0.00 -0.03 -0.01 0.04 0.06 0.03 -0.09 26 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 31 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 32 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 33 1 -0.01 -0.00 0.00 0.07 0.02 -0.03 -0.10 -0.03 0.04 34 1 -0.00 0.00 -0.00 0.05 -0.04 0.04 -0.07 0.06 -0.06 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 38 1 0.00 -0.00 0.00 -0.01 0.02 -0.04 0.04 -0.06 0.13 39 1 -0.00 0.00 0.00 0.02 -0.03 -0.04 -0.06 0.09 0.10 40 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 42 1 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 43 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.04 0.04 0.02 0.10 -0.10 -0.04 45 1 0.00 0.00 0.00 -0.05 -0.02 -0.03 0.12 0.05 0.06 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 48 6 0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 -0.00 0.01 49 1 -0.00 0.00 -0.00 -0.16 0.05 0.30 0.05 -0.02 -0.10 50 1 -0.00 0.00 -0.00 -0.21 -0.26 0.02 0.07 0.08 -0.00 51 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 1 0.01 -0.02 0.03 0.03 -0.03 0.03 -0.01 0.01 -0.01 56 1 0.02 0.02 0.02 0.01 0.04 0.03 -0.00 -0.01 -0.01 57 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 0.01 0.00 58 1 -0.00 -0.01 -0.00 0.08 0.28 0.07 -0.03 -0.09 -0.02 59 1 0.01 -0.01 -0.00 -0.26 0.14 0.00 0.09 -0.05 0.00 60 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 62 6 0.00 -0.00 -0.00 -0.03 -0.02 0.03 0.00 0.00 -0.00 63 1 -0.00 0.01 0.01 0.39 -0.01 -0.07 -0.06 -0.00 0.01 64 1 -0.00 -0.00 0.00 0.04 0.26 -0.31 -0.01 -0.03 0.04 65 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 66 1 -0.01 0.00 -0.00 -0.11 0.02 -0.04 -0.01 -0.00 0.00 67 1 0.00 -0.00 -0.01 -0.00 -0.06 -0.11 0.00 0.00 -0.00 68 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 69 1 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0.01 -0.01 -0.01 0.02 -0.00 -0.02 88 1 -0.18 0.36 -0.10 -0.06 0.07 -0.06 -0.11 -0.00 -0.18 89 1 -0.25 -0.08 0.07 -0.11 0.04 0.07 -0.24 0.19 0.23 90 1 0.22 0.13 -0.11 0.07 -0.00 0.06 0.05 -0.12 0.29 91 6 0.00 0.03 0.02 -0.01 0.00 0.00 -0.04 0.00 0.01 92 1 -0.07 -0.35 -0.24 -0.06 0.03 -0.06 -0.17 0.07 -0.16 93 1 -0.16 -0.14 0.19 0.13 0.05 0.05 0.36 0.14 0.15 94 1 0.16 0.08 -0.23 0.12 -0.09 -0.07 0.32 -0.25 -0.19 95 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 96 1 -0.19 -0.01 0.20 0.06 -0.05 -0.01 0.08 -0.06 -0.03 97 1 0.22 -0.03 -0.14 -0.10 -0.03 0.02 -0.15 -0.03 0.05 98 1 0.24 -0.01 0.33 -0.06 0.03 -0.08 -0.10 0.05 -0.13 99 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 100 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 101 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 102 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 103 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 104 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 105 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 106 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 107 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.01 108 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 110 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 111 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 235 236 237 A A A Frequencies -- 1482.4150 1483.0270 1483.0473 Red. masses -- 1.0855 1.0640 1.0712 Frc consts -- 1.4055 1.3788 1.3881 IR Inten -- 2.6619 0.8294 1.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 2 1 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 17 1 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.01 24 1 -0.14 -0.14 -0.23 -0.03 -0.01 -0.04 0.05 0.03 0.07 25 1 0.17 0.07 -0.24 0.03 0.00 -0.03 -0.05 -0.01 0.06 26 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 29 6 0.01 0.02 0.00 0.01 0.03 -0.00 -0.01 -0.04 0.01 30 1 0.04 -0.13 -0.04 0.08 -0.26 -0.09 -0.10 0.31 0.11 31 1 -0.10 -0.09 0.05 -0.18 -0.18 0.14 0.21 0.21 -0.17 32 6 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 0.00 33 1 -0.16 -0.05 0.06 0.13 0.03 -0.06 -0.14 -0.03 0.07 34 1 -0.11 0.10 -0.09 0.10 -0.07 0.09 -0.11 0.07 -0.10 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 37 6 0.00 -0.01 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.01 38 1 0.11 -0.17 0.35 0.03 -0.02 0.05 -0.05 0.04 -0.10 39 1 -0.16 0.25 0.28 -0.02 0.04 0.04 0.05 -0.07 -0.08 40 6 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.01 0.02 -0.00 41 1 -0.03 0.06 -0.04 -0.03 0.13 -0.10 0.04 -0.15 0.12 42 1 0.05 0.05 0.02 0.09 0.11 0.06 -0.11 -0.14 -0.07 43 6 -0.04 0.01 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 44 1 0.20 -0.19 -0.09 -0.15 0.13 0.07 0.14 -0.13 -0.07 45 1 0.25 0.11 0.12 -0.17 -0.06 -0.10 0.17 0.06 0.11 46 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 6 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 49 1 -0.05 0.02 0.09 0.04 -0.01 -0.07 -0.01 0.01 0.02 50 1 -0.06 -0.08 0.01 0.05 0.06 -0.01 -0.01 -0.02 0.00 51 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 54 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 0.02 -0.02 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.04 56 1 0.02 0.02 0.02 -0.03 -0.03 -0.02 0.03 0.03 0.02 57 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 58 1 0.02 0.06 0.02 0.00 0.01 -0.00 -0.01 -0.05 -0.01 59 1 -0.06 0.03 -0.00 -0.01 0.01 0.00 0.05 -0.02 -0.00 60 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 61 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 62 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 63 1 0.10 -0.00 -0.02 -0.07 0.01 0.02 0.04 0.01 -0.00 64 1 0.01 0.07 -0.08 -0.01 -0.05 0.05 0.01 0.03 -0.02 65 6 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 66 1 -0.06 0.01 -0.02 0.11 -0.01 0.03 -0.10 0.01 -0.03 67 1 0.00 -0.03 -0.06 -0.00 0.04 0.11 0.00 -0.04 -0.10 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 69 1 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 -0.03 70 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.04 0.05 71 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 73 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 74 6 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 75 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 82 1 -0.01 -0.02 -0.01 -0.05 -0.09 -0.04 -0.04 -0.08 -0.04 83 1 -0.01 -0.01 0.02 -0.04 -0.05 0.09 -0.04 -0.05 0.08 84 1 0.01 -0.00 0.00 0.05 -0.01 0.01 0.02 -0.00 0.01 85 1 0.00 -0.00 -0.00 0.02 -0.03 -0.03 0.01 -0.01 -0.01 86 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 88 1 0.04 0.03 0.07 -0.01 0.13 0.07 0.01 0.13 0.08 89 1 0.09 -0.08 -0.09 0.04 -0.14 -0.11 0.06 -0.15 -0.12 90 1 -0.01 0.06 -0.13 0.05 0.12 -0.21 0.05 0.12 -0.22 91 6 0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 92 1 0.06 -0.00 0.07 -0.04 0.19 0.04 -0.01 0.17 0.07 93 1 -0.11 -0.04 -0.06 0.21 0.12 -0.03 0.15 0.09 -0.06 94 1 -0.12 0.08 0.08 0.06 -0.14 0.03 0.00 -0.09 0.06 95 6 -0.00 0.00 -0.00 0.02 0.02 -0.02 0.02 0.02 -0.01 96 1 -0.02 -0.01 0.03 -0.03 -0.25 0.27 -0.02 -0.21 0.23 97 1 0.02 -0.01 -0.02 -0.25 -0.23 -0.09 -0.21 -0.19 -0.08 98 1 0.03 0.00 0.04 -0.00 0.20 0.05 -0.00 0.16 0.04 99 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 100 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 102 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 103 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 104 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 106 1 -0.01 0.04 -0.01 0.01 -0.05 0.01 -0.01 0.05 -0.01 107 1 -0.03 -0.00 -0.02 0.04 0.00 0.03 -0.04 -0.00 -0.03 108 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 109 1 0.01 0.03 0.03 0.01 0.02 0.02 -0.01 -0.03 -0.03 110 1 -0.04 0.01 0.02 -0.03 0.00 0.02 0.04 -0.00 -0.02 111 1 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.00 0.01 0.01 238 239 240 A A A Frequencies -- 1484.1132 1488.6333 1489.6373 Red. masses -- 1.0898 1.0843 1.0843 Frc consts -- 1.4143 1.4157 1.4177 IR Inten -- 0.7541 11.7087 2.4439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 1 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.05 11 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.01 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.05 -0.03 14 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 0.00 -0.07 15 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 16 1 0.01 0.00 0.02 -0.04 -0.01 -0.12 -0.01 -0.00 -0.02 17 1 0.01 -0.01 0.00 -0.07 0.09 -0.01 -0.01 0.01 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 19 1 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.01 -0.07 0.00 20 1 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.02 -0.02 0.08 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 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-0.00 0.00 -0.00 60 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 61 1 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 62 6 0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 63 1 -0.09 0.00 0.02 -0.12 0.00 0.02 -0.02 0.00 0.00 64 1 -0.01 -0.08 0.05 -0.01 -0.08 0.09 -0.00 -0.01 0.01 65 6 -0.03 -0.01 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 66 1 0.45 -0.06 0.14 0.01 0.01 -0.00 -0.01 0.00 -0.00 67 1 -0.01 0.15 0.45 0.00 0.01 0.01 0.00 -0.00 -0.01 68 6 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 0.03 -0.17 0.09 0.01 -0.02 0.01 0.00 -0.00 0.00 70 1 0.08 -0.11 -0.14 0.01 -0.01 -0.02 0.00 -0.00 -0.00 71 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 73 1 0.03 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 74 6 -0.00 -0.00 0.00 0.04 0.05 -0.02 0.01 0.01 -0.00 75 6 -0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 77 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.06 0.04 -0.02 78 1 -0.00 0.00 0.00 0.01 -0.02 -0.03 -0.09 0.20 0.28 79 1 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.20 0.29 -0.03 80 1 0.01 -0.00 -0.00 -0.08 0.01 0.02 0.56 -0.09 -0.14 81 1 0.00 -0.01 0.00 -0.02 0.06 -0.05 0.17 -0.43 0.37 82 1 0.01 0.03 0.01 -0.23 -0.41 -0.19 -0.03 -0.06 -0.03 83 1 0.02 0.01 -0.03 -0.21 -0.24 0.43 -0.03 -0.03 0.06 84 1 0.03 -0.00 0.01 0.25 -0.04 0.06 -0.00 -0.00 0.01 85 1 0.01 -0.02 -0.02 0.08 -0.17 -0.18 0.00 -0.00 -0.01 86 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 87 6 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 88 1 -0.00 0.01 -0.00 0.06 -0.21 -0.02 0.01 -0.03 -0.00 89 1 -0.01 -0.00 -0.00 0.06 0.13 0.05 0.01 0.02 0.01 90 1 0.00 0.00 -0.01 -0.12 -0.13 0.17 -0.02 -0.02 0.03 91 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 -0.01 -0.03 -0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.00 93 1 -0.00 -0.01 0.02 0.03 0.01 0.00 0.01 0.00 0.00 94 1 0.03 -0.00 -0.03 0.02 -0.02 -0.01 0.00 -0.00 -0.00 95 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 96 1 -0.01 -0.01 0.02 -0.06 0.05 0.02 -0.01 0.01 0.01 97 1 -0.01 -0.01 -0.01 0.12 0.02 -0.04 0.02 0.00 -0.01 98 1 0.01 0.01 0.01 0.08 -0.04 0.10 0.02 -0.00 0.02 99 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 100 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 101 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 102 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 103 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 104 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 105 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 106 1 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 107 1 -0.03 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 108 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 110 1 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 111 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 241 242 243 A A A Frequencies -- 1490.0438 1490.8981 1492.8470 Red. masses -- 1.0896 1.0911 1.0955 Frc consts -- 1.4254 1.4289 1.4385 IR Inten -- 2.4238 5.6333 17.8930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.02 0.00 0.06 -0.00 -0.00 -0.01 17 1 -0.00 0.00 0.00 0.04 -0.05 0.01 -0.01 0.01 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 24 1 0.03 0.04 0.06 0.00 0.01 0.01 -0.06 -0.02 -0.07 25 1 -0.05 -0.01 0.06 -0.01 -0.00 0.01 0.04 0.03 -0.07 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 29 6 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.03 -0.12 -0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 31 1 -0.08 -0.08 0.06 0.00 0.00 -0.00 -0.01 0.00 -0.01 32 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.01 33 1 0.01 0.01 -0.01 0.03 0.01 -0.01 0.33 0.09 -0.15 34 1 0.01 -0.00 0.02 0.02 -0.02 0.02 0.24 -0.19 0.22 35 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 37 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.02 38 1 0.03 -0.03 0.07 0.00 -0.01 0.01 -0.06 0.05 -0.12 39 1 -0.03 0.06 0.06 -0.01 0.01 0.01 0.03 -0.10 -0.09 40 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 41 1 -0.01 -0.05 0.06 -0.00 0.00 -0.00 -0.04 0.07 -0.03 42 1 -0.04 -0.05 -0.03 0.00 0.00 0.00 0.02 0.06 0.05 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.01 44 1 -0.02 0.02 0.01 0.02 -0.02 -0.01 0.22 -0.21 -0.09 45 1 -0.02 0.00 -0.02 0.02 0.01 0.01 0.26 0.10 0.15 46 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 48 6 0.00 0.00 -0.00 0.04 0.02 -0.03 0.00 -0.01 0.01 49 1 -0.00 0.00 0.01 -0.21 0.07 0.37 0.01 0.00 -0.04 50 1 -0.00 -0.00 -0.00 -0.27 -0.33 0.02 0.01 0.04 -0.01 51 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 52 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 53 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 54 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 55 1 -0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.02 0.01 0.01 56 1 -0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.03 0.01 0.01 57 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 58 1 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.07 -0.26 -0.05 59 1 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.24 -0.13 -0.00 60 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 61 1 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 0.01 -0.00 62 6 0.00 0.00 -0.00 0.03 0.02 -0.03 -0.01 -0.01 0.00 63 1 -0.01 0.00 0.00 -0.37 0.02 0.07 0.07 0.01 0.00 64 1 -0.00 -0.00 0.01 -0.04 -0.24 0.29 0.01 0.06 -0.05 65 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 66 1 -0.00 0.00 -0.00 -0.03 0.03 -0.02 0.03 0.01 0.00 67 1 0.00 0.00 -0.00 0.01 0.01 -0.04 0.00 0.02 0.02 68 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.01 69 1 0.00 -0.00 0.00 0.05 -0.03 0.03 0.07 -0.25 0.15 70 1 0.00 -0.00 -0.00 0.04 -0.02 -0.03 0.11 -0.18 -0.22 71 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.00 0.02 0.01 -0.02 -0.01 0.01 0.00 73 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.01 74 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 75 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 76 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 79 1 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 80 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 81 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 82 1 -0.00 -0.00 -0.00 0.10 0.19 0.09 -0.00 -0.01 -0.00 83 1 -0.00 -0.00 0.01 0.10 0.11 -0.20 -0.00 -0.00 0.01 84 1 0.00 -0.00 0.00 -0.14 0.02 -0.03 -0.01 0.00 -0.00 85 1 0.00 -0.00 -0.00 -0.05 0.09 0.10 -0.00 0.01 0.01 86 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 87 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 88 1 0.00 -0.00 -0.00 0.06 -0.13 0.03 0.04 -0.06 0.04 89 1 0.00 0.00 0.00 0.09 0.03 -0.02 0.07 -0.00 -0.03 90 1 -0.00 -0.00 0.00 -0.09 -0.05 0.03 -0.04 -0.01 -0.01 91 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 92 1 -0.00 0.00 -0.00 -0.05 0.03 -0.04 -0.02 -0.09 -0.07 93 1 0.00 0.00 0.00 0.09 0.04 0.03 -0.03 -0.03 0.06 94 1 0.00 -0.00 -0.00 0.08 -0.06 -0.05 0.05 0.02 -0.07 95 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 96 1 -0.00 0.00 0.00 -0.10 -0.04 0.15 0.01 -0.03 0.02 97 1 0.00 -0.00 -0.00 0.03 -0.06 -0.07 -0.05 -0.03 0.00 98 1 0.00 -0.00 0.00 0.10 0.05 0.14 -0.02 0.03 -0.02 99 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 100 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 101 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.01 102 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 103 1 0.02 -0.02 0.02 0.00 0.00 -0.00 0.00 0.01 -0.02 104 1 -0.03 -0.02 0.02 0.00 0.00 -0.00 0.02 0.02 -0.00 105 6 0.02 -0.02 0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 106 1 -0.04 0.33 -0.07 -0.00 0.01 -0.00 -0.02 0.13 -0.03 107 1 -0.28 0.00 -0.19 -0.00 -0.00 -0.00 -0.11 -0.00 -0.08 108 6 -0.03 0.04 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 -0.14 -0.37 -0.43 0.00 0.01 0.01 0.01 0.02 0.02 110 1 0.52 -0.07 -0.29 -0.01 0.00 0.01 -0.03 0.01 0.01 111 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 244 245 246 A A A Frequencies -- 1493.4457 1493.9226 1494.5869 Red. masses -- 1.0984 1.0607 1.0821 Frc consts -- 1.4435 1.3948 1.4242 IR Inten -- 8.4449 15.8593 1.2395 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 -0.01 -0.01 -0.00 2 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 3 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 16 1 -0.03 -0.01 -0.05 -0.07 -0.03 -0.13 0.12 0.05 0.23 17 1 -0.03 0.05 -0.01 -0.07 0.13 -0.03 0.14 -0.23 0.06 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 20 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.01 24 1 0.22 0.21 0.35 -0.00 0.01 0.00 0.04 0.05 0.07 25 1 -0.27 -0.11 0.36 -0.00 0.00 0.00 -0.06 -0.02 0.07 26 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 30 1 -0.06 0.13 0.02 -0.00 -0.01 -0.01 -0.02 0.02 -0.01 31 1 0.07 0.09 -0.09 -0.01 -0.00 0.00 0.00 0.01 -0.02 32 6 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.02 0.01 0.00 33 1 0.05 -0.01 -0.05 0.07 0.02 -0.03 0.14 0.03 -0.07 34 1 0.04 -0.06 0.01 0.05 -0.04 0.05 0.10 -0.09 0.09 35 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.00 -0.00 37 6 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.12 -0.19 0.38 -0.01 0.00 -0.01 0.01 -0.03 0.04 39 1 -0.18 0.27 0.30 0.00 -0.01 -0.01 -0.03 0.02 0.03 40 6 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 41 1 0.01 0.05 -0.07 -0.01 0.01 -0.01 -0.01 0.04 -0.03 42 1 0.06 0.05 0.01 0.00 0.01 0.01 0.02 0.03 0.02 43 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 44 1 -0.01 0.03 -0.01 0.04 -0.04 -0.02 0.08 -0.07 -0.04 45 1 -0.02 0.00 -0.03 0.05 0.02 0.03 0.09 0.04 0.05 46 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 48 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 49 1 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.04 0.01 0.08 50 1 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.05 -0.07 0.01 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 1 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 53 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 54 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.02 55 1 0.00 -0.01 0.02 0.04 -0.05 0.10 -0.05 0.07 -0.13 56 1 0.00 0.02 0.01 0.07 0.08 0.05 -0.09 -0.11 -0.07 57 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 -0.03 -0.11 -0.02 -0.01 -0.03 -0.01 0.01 0.03 0.00 59 1 0.10 -0.05 -0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 60 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 61 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 62 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 63 1 0.04 0.00 -0.00 0.04 -0.00 -0.01 -0.16 0.01 0.03 64 1 0.00 0.03 -0.03 0.00 0.03 -0.04 -0.02 -0.10 0.13 65 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 66 1 0.04 0.00 0.01 0.10 -0.01 0.03 -0.11 0.02 -0.03 67 1 -0.00 0.02 0.03 -0.00 0.04 0.10 0.00 -0.03 -0.11 68 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 69 1 0.03 -0.10 0.06 0.00 -0.03 0.01 -0.00 0.04 -0.02 70 1 0.04 -0.08 -0.09 0.00 -0.02 -0.02 0.00 0.03 0.03 71 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 73 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.04 0.02 0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 79 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 80 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 81 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 82 1 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.03 0.01 83 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.02 0.01 -0.03 84 1 -0.05 0.01 -0.01 -0.20 0.03 -0.04 0.34 -0.05 0.08 85 1 -0.02 0.04 0.04 -0.06 0.14 0.14 0.10 -0.23 -0.24 86 6 -0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 -0.02 0.00 87 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.02 0.00 88 1 0.02 -0.03 0.01 -0.13 0.14 -0.14 -0.15 0.26 -0.10 89 1 0.03 0.00 -0.01 -0.23 0.05 0.14 -0.23 -0.05 0.07 90 1 -0.02 -0.01 -0.00 0.12 0.00 0.10 0.18 0.09 -0.04 91 6 -0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 92 1 -0.01 -0.03 -0.03 0.07 0.37 0.25 0.06 0.12 0.13 93 1 -0.01 -0.01 0.02 0.18 0.16 -0.22 -0.00 0.03 -0.10 94 1 0.02 0.01 -0.03 -0.16 -0.11 0.26 -0.12 0.00 0.13 95 6 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 96 1 0.00 -0.01 0.01 -0.13 0.12 0.02 0.07 0.06 -0.13 97 1 -0.02 -0.01 -0.00 0.29 0.07 -0.08 0.01 0.08 0.06 98 1 -0.00 0.01 -0.00 0.17 -0.11 0.21 -0.06 -0.05 -0.10 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 100 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 101 1 0.04 0.03 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 102 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 103 1 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 104 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 106 1 0.00 -0.03 0.01 -0.00 0.03 -0.01 -0.01 0.04 -0.01 107 1 0.03 -0.00 0.02 -0.02 -0.00 -0.02 -0.03 -0.00 -0.03 108 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 0.02 0.04 0.05 0.00 0.01 0.01 0.01 0.02 0.03 110 1 -0.06 0.01 0.03 -0.01 0.00 0.01 -0.03 0.01 0.02 111 1 0.00 -0.01 -0.06 -0.00 0.00 0.00 0.01 -0.01 -0.01 247 248 249 A A A Frequencies -- 1495.8268 1495.9232 1496.5216 Red. masses -- 1.0842 1.0844 1.0977 Frc consts -- 1.4293 1.4297 1.4484 IR Inten -- 1.9521 5.4022 25.1216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 2 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 3 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 4 3 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 11 1 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 15 6 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.01 -0.00 0.01 16 1 0.04 0.01 0.07 0.15 0.06 0.28 -0.04 -0.01 -0.07 17 1 0.04 -0.07 0.02 0.17 -0.28 0.07 -0.04 0.07 -0.02 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 24 1 0.04 0.06 0.08 -0.03 -0.06 -0.07 -0.07 -0.09 -0.12 25 1 -0.07 -0.02 0.09 0.06 0.01 -0.07 0.11 0.01 -0.12 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 28 1 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 29 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.04 0.00 30 1 -0.00 -0.04 -0.03 -0.03 0.11 0.05 -0.11 0.34 0.12 31 1 -0.04 -0.02 0.01 0.08 0.07 -0.05 0.24 0.22 -0.18 32 6 -0.03 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.01 0.00 33 1 0.20 0.05 -0.10 -0.15 -0.04 0.07 0.05 -0.01 -0.05 34 1 0.15 -0.12 0.13 -0.11 0.09 -0.10 0.04 -0.05 0.03 35 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.01 37 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 38 1 -0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.01 39 1 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.03 -0.01 0.01 40 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.06 0.01 41 1 -0.01 0.02 -0.01 -0.02 0.06 -0.05 -0.12 0.40 -0.29 42 1 0.00 0.02 0.02 0.05 0.05 0.02 0.28 0.36 0.19 43 6 -0.02 0.00 -0.00 0.02 -0.00 -0.00 0.01 0.01 -0.01 44 1 0.11 -0.10 -0.06 -0.11 0.09 0.06 -0.08 0.04 0.06 45 1 0.14 0.06 0.07 -0.13 -0.06 -0.06 -0.09 -0.05 -0.03 46 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 47 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 48 6 -0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 49 1 0.11 -0.05 -0.16 0.04 -0.01 -0.08 0.00 -0.00 0.00 50 1 0.14 0.14 0.00 0.04 0.07 -0.01 0.01 -0.01 0.01 51 6 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 52 1 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 53 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 54 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 55 1 -0.01 0.01 -0.03 -0.03 0.03 -0.03 0.01 -0.01 -0.00 56 1 -0.01 -0.03 -0.02 -0.06 -0.03 -0.00 0.01 0.00 -0.00 57 6 0.02 -0.03 -0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.00 58 1 0.08 0.28 0.07 -0.04 -0.14 -0.02 0.02 0.08 0.02 59 1 -0.26 0.14 0.02 0.13 -0.07 0.01 -0.07 0.04 0.00 60 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 61 1 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 62 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 63 1 0.08 -0.01 -0.02 0.16 0.01 -0.01 -0.04 -0.00 0.00 64 1 0.01 0.04 -0.07 0.02 0.11 -0.11 -0.00 -0.03 0.03 65 6 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 66 1 -0.17 -0.00 -0.04 -0.02 0.01 -0.01 -0.03 -0.00 -0.01 67 1 -0.00 -0.08 -0.16 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 68 6 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 69 1 -0.07 0.21 -0.13 0.05 -0.19 0.11 -0.02 0.08 -0.05 70 1 -0.11 0.16 0.19 0.08 -0.14 -0.17 -0.04 0.06 0.07 71 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 72 1 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 73 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.02 74 6 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 75 6 -0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 80 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 81 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 82 1 0.03 0.05 0.02 0.04 0.09 0.04 -0.00 -0.01 -0.01 83 1 0.03 0.03 -0.05 0.05 0.05 -0.09 -0.01 -0.01 0.01 84 1 0.00 -0.00 0.00 0.19 -0.03 0.04 -0.06 0.01 -0.01 85 1 -0.00 -0.00 -0.00 0.05 -0.13 -0.13 -0.02 0.04 0.04 86 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 87 6 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 88 1 0.11 -0.22 0.05 0.06 -0.15 0.01 -0.01 0.03 -0.00 89 1 0.15 0.07 -0.02 0.07 0.07 0.01 -0.01 -0.01 -0.00 90 1 -0.14 -0.09 0.08 -0.09 -0.08 0.09 0.02 0.01 -0.01 91 6 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 92 1 -0.04 0.03 -0.03 -0.02 0.11 0.03 0.00 -0.02 -0.00 93 1 0.07 0.03 0.02 0.11 0.06 -0.03 -0.02 -0.01 0.00 94 1 0.06 -0.04 -0.03 0.02 -0.07 0.03 -0.01 0.01 -0.00 95 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.00 0.00 96 1 -0.13 -0.01 0.15 -0.15 0.01 0.15 0.03 -0.00 -0.03 97 1 0.12 -0.05 -0.11 0.18 -0.03 -0.12 -0.04 0.00 0.02 98 1 0.15 0.01 0.21 0.18 -0.02 0.24 -0.03 0.00 -0.04 99 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 100 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 101 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 102 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 103 1 -0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 104 1 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 105 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 106 1 -0.01 0.08 -0.01 0.01 -0.05 0.01 -0.01 0.10 -0.02 107 1 -0.06 -0.00 -0.05 0.04 0.00 0.03 -0.09 0.00 -0.06 108 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 109 1 0.02 0.04 0.04 -0.02 -0.04 -0.05 -0.02 -0.07 -0.07 110 1 -0.05 0.01 0.03 0.06 -0.01 -0.03 0.09 -0.01 -0.06 111 1 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 250 251 252 A A A Frequencies -- 1500.4060 1502.1102 1503.1430 Red. masses -- 1.0931 1.0904 1.0943 Frc consts -- 1.4499 1.4495 1.4568 IR Inten -- 11.3506 8.6450 15.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 10 1 0.01 -0.01 0.03 -0.09 0.06 -0.23 0.01 -0.01 0.01 11 1 0.03 -0.00 -0.00 -0.25 -0.00 0.02 0.02 -0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.10 0.06 0.09 -0.01 -0.01 -0.01 14 1 -0.01 0.00 0.01 -0.06 0.00 0.14 0.01 -0.00 -0.02 15 6 -0.03 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 16 1 0.16 0.07 0.28 -0.07 -0.03 -0.10 -0.01 -0.01 -0.03 17 1 0.19 -0.28 0.07 -0.08 0.10 -0.02 -0.02 0.03 -0.01 18 6 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 19 1 -0.00 -0.01 0.00 0.02 0.20 -0.02 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.01 -0.07 0.05 -0.18 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 24 1 0.02 0.02 0.03 0.00 0.00 0.00 0.04 0.02 0.05 25 1 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.03 -0.03 0.05 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 30 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.06 -0.02 31 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.04 32 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 33 1 0.05 0.01 -0.03 -0.00 -0.00 0.00 -0.15 -0.04 0.07 34 1 0.03 -0.03 0.03 -0.00 0.00 -0.00 -0.11 0.09 -0.10 35 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 37 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.04 39 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.03 -0.03 40 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 41 1 -0.01 0.03 -0.03 -0.00 0.01 -0.01 0.02 0.02 -0.04 42 1 0.02 0.03 0.02 0.01 0.01 0.00 0.03 0.02 0.01 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 44 1 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.09 0.09 0.04 45 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.11 -0.04 -0.06 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 47 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 48 6 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 49 1 -0.08 0.03 0.09 -0.01 0.01 0.01 -0.00 0.00 0.00 50 1 -0.08 -0.09 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 51 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 53 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 -0.03 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.00 0.00 55 1 0.14 -0.18 0.33 0.01 -0.02 0.05 -0.01 0.02 -0.03 56 1 0.25 0.27 0.15 0.03 0.04 0.03 -0.03 -0.03 -0.01 57 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 58 1 -0.02 -0.06 -0.03 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 59 1 0.06 -0.03 -0.03 0.02 -0.01 -0.00 0.02 -0.01 0.00 60 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 61 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 62 6 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 63 1 0.10 -0.03 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 64 1 0.01 0.05 -0.09 0.00 0.02 -0.03 0.00 0.01 -0.00 65 6 -0.02 -0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 0.00 66 1 0.31 -0.04 0.09 0.05 -0.01 0.02 -0.01 0.00 -0.00 67 1 -0.01 0.11 0.31 -0.00 0.02 0.05 0.00 -0.00 -0.01 68 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 -0.08 0.19 -0.12 -0.01 0.03 -0.02 0.01 -0.03 0.02 70 1 -0.12 0.13 0.17 -0.02 0.02 0.03 0.02 -0.02 -0.03 71 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 75 6 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 77 6 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 78 1 -0.00 0.00 0.00 -0.12 0.27 0.39 0.01 -0.02 -0.03 79 1 0.00 0.00 -0.00 0.28 0.39 -0.04 -0.03 -0.03 0.00 80 1 0.01 -0.00 -0.00 -0.24 0.03 0.06 0.02 -0.00 -0.01 81 1 0.00 -0.01 0.01 -0.07 0.20 -0.15 0.01 -0.02 0.01 82 1 -0.03 -0.03 -0.02 0.05 0.11 0.05 0.01 0.01 0.01 83 1 -0.03 -0.02 0.04 0.06 0.06 -0.11 0.01 0.01 -0.01 84 1 -0.01 0.00 -0.00 0.15 -0.03 0.04 0.02 -0.00 0.00 85 1 0.00 -0.00 0.00 0.04 -0.10 -0.11 0.01 -0.01 -0.01 86 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 87 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 89 1 0.02 0.00 -0.01 0.02 -0.00 -0.01 0.00 0.00 -0.00 90 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 91 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 -0.00 -0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 93 1 -0.02 -0.02 0.02 0.02 0.01 0.01 0.00 0.00 -0.00 94 1 0.01 0.02 -0.02 0.02 -0.01 -0.01 0.00 -0.00 0.00 95 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 96 1 0.03 -0.01 -0.02 -0.02 0.00 0.02 -0.00 0.00 0.00 97 1 -0.05 -0.01 0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.00 98 1 -0.04 0.02 -0.05 0.02 -0.00 0.02 0.01 -0.00 0.01 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 100 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 101 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.09 -0.07 0.06 102 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 103 1 -0.00 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.08 -0.14 104 1 0.01 0.02 -0.00 0.01 0.01 -0.00 0.11 0.13 -0.00 105 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.04 -0.04 0.03 106 1 -0.01 0.06 -0.01 -0.00 0.03 -0.01 -0.08 0.52 -0.11 107 1 -0.05 -0.00 -0.04 -0.03 -0.00 -0.02 -0.43 -0.01 -0.31 108 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.03 109 1 0.01 0.02 0.02 0.00 0.01 0.01 0.08 0.18 0.23 110 1 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.27 0.05 0.14 111 1 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.03 0.12 253 254 255 A A A Frequencies -- 1505.3195 1509.6046 1511.3696 Red. masses -- 1.0963 1.0859 1.0668 Frc consts -- 1.4636 1.4581 1.4357 IR Inten -- 14.3288 0.3080 6.7546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 2 1 -0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 8 8 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.01 0.00 -0.01 -0.04 0.01 -0.02 0.00 -0.00 0.00 10 1 0.04 -0.02 0.10 0.15 -0.12 0.41 -0.00 0.00 -0.01 11 1 0.11 0.00 -0.01 0.45 -0.00 -0.04 -0.01 0.00 0.00 12 6 -0.00 0.00 0.01 -0.00 -0.03 -0.05 -0.00 0.00 0.00 13 1 -0.07 -0.05 -0.06 0.32 0.27 0.32 -0.01 -0.01 -0.01 14 1 0.05 -0.00 -0.10 -0.26 0.04 0.46 0.01 -0.00 -0.02 15 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.16 -0.07 -0.26 -0.01 -0.01 -0.03 -0.02 -0.01 -0.03 17 1 -0.18 0.27 -0.06 -0.02 0.03 -0.01 -0.02 0.03 -0.01 18 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.03 0.17 -0.02 0.02 0.05 -0.01 0.00 0.03 -0.00 20 1 -0.03 0.04 -0.17 -0.01 0.01 -0.05 -0.01 0.01 -0.03 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 25 1 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 26 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 31 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 32 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 34 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 39 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 40 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 42 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 45 1 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 46 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 49 1 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.01 0.00 0.01 50 1 -0.05 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 53 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 54 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 55 1 0.02 -0.03 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 56 1 0.05 0.06 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 57 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.00 -0.01 -0.00 59 1 0.06 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 60 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 63 1 0.08 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 64 1 0.01 0.05 -0.07 -0.00 -0.01 0.01 0.00 0.01 -0.01 65 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 1 0.12 -0.02 0.04 -0.01 0.00 -0.00 0.01 0.00 0.00 67 1 -0.00 0.04 0.12 0.00 -0.01 -0.01 -0.00 0.00 0.01 68 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 69 1 -0.04 0.09 -0.06 0.01 -0.01 0.01 -0.00 0.01 -0.01 70 1 -0.05 0.06 0.08 0.00 -0.01 -0.01 -0.00 0.01 0.01 71 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 72 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 73 1 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 74 6 -0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 75 6 -0.04 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 76 6 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 77 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 78 1 0.06 -0.12 -0.17 -0.03 0.04 0.06 0.00 -0.01 -0.01 79 1 -0.13 -0.17 0.02 0.04 0.07 -0.01 -0.01 -0.01 0.00 80 1 0.16 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.00 -0.00 81 1 0.05 -0.13 0.10 0.02 -0.04 0.05 0.00 -0.01 0.01 82 1 0.12 0.20 0.10 0.01 0.00 0.00 0.03 0.05 0.02 83 1 0.11 0.11 -0.21 0.00 0.00 -0.00 0.03 0.03 -0.05 84 1 0.35 -0.06 0.08 -0.01 0.00 -0.00 0.03 -0.00 0.01 85 1 0.10 -0.23 -0.25 -0.00 0.00 0.00 0.01 -0.02 -0.02 86 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.04 0.01 -0.03 87 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 88 1 0.03 -0.02 0.03 -0.00 -0.00 -0.01 -0.09 -0.10 -0.19 89 1 0.05 -0.02 -0.04 -0.01 0.01 0.01 -0.17 0.23 0.23 90 1 -0.02 0.01 -0.03 0.00 -0.00 0.01 0.02 -0.14 0.33 91 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 92 1 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.15 -0.12 0.13 93 1 0.05 0.02 0.02 -0.01 -0.00 -0.00 -0.31 -0.12 -0.12 94 1 0.04 -0.04 -0.02 -0.01 0.01 0.00 -0.24 0.22 0.12 95 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 96 1 -0.03 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.28 0.27 97 1 0.05 0.01 -0.01 -0.01 -0.01 -0.00 -0.27 -0.25 -0.10 98 1 0.03 -0.02 0.04 -0.00 0.01 0.00 -0.03 0.24 0.04 99 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 100 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 102 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 103 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 -0.00 0.00 104 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 0.01 -0.03 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 107 1 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 108 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 109 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 110 1 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 111 1 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 256 257 258 A A A Frequencies -- 1514.0692 1516.5551 1519.8375 Red. masses -- 1.0929 1.0907 1.0915 Frc consts -- 1.4761 1.4780 1.4854 IR Inten -- 0.4745 5.8314 0.5424 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 1 -0.00 -0.00 0.03 0.00 0.00 -0.02 -0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 10 1 0.00 -0.00 0.00 0.02 -0.01 0.05 0.04 -0.01 0.10 11 1 0.00 0.00 -0.00 0.05 -0.00 -0.01 0.11 -0.00 -0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 13 1 0.01 0.01 0.01 -0.05 -0.04 -0.05 -0.08 -0.06 -0.08 14 1 -0.01 0.00 0.02 0.04 -0.01 -0.08 0.06 -0.01 -0.11 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.01 -0.00 -0.00 0.01 0.00 0.02 0.01 0.00 0.01 17 1 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 19 1 -0.00 -0.02 0.00 0.04 0.19 -0.02 0.00 0.02 -0.00 20 1 0.01 -0.01 0.02 -0.05 0.04 -0.18 -0.01 0.01 -0.02 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 24 1 0.12 0.12 0.19 0.02 0.01 0.02 0.04 0.03 0.06 25 1 -0.15 -0.06 0.20 -0.02 -0.01 0.03 -0.04 -0.02 0.06 26 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.07 -0.20 -0.07 0.01 -0.03 -0.01 0.01 -0.03 -0.01 31 1 -0.14 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-0.20 -0.00 0.00 0.01 50 1 -0.02 -0.03 0.00 0.13 0.17 -0.01 -0.01 -0.01 0.00 51 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 53 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 54 6 0.01 0.00 0.01 -0.03 -0.01 -0.04 0.00 0.00 0.00 55 1 -0.02 0.04 -0.06 0.14 -0.20 0.37 -0.01 0.01 -0.02 56 1 -0.05 -0.05 -0.03 0.27 0.30 0.17 -0.02 -0.02 -0.01 57 6 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 58 1 -0.01 -0.03 -0.00 0.05 0.19 0.03 -0.00 -0.01 -0.00 59 1 0.03 -0.02 0.00 -0.17 0.09 -0.00 0.01 -0.00 0.00 60 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 62 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 63 1 0.03 0.00 -0.00 -0.21 0.00 0.03 0.01 0.00 -0.00 64 1 0.00 0.02 -0.02 -0.02 -0.14 0.16 0.00 0.01 -0.01 65 6 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 66 1 0.02 -0.00 0.01 -0.16 0.02 -0.05 0.01 -0.00 0.00 67 1 -0.00 0.01 0.02 0.01 -0.06 -0.16 -0.00 0.00 0.01 68 6 -0.00 -0.00 0.00 -0.01 0.03 0.01 0.00 -0.00 -0.00 69 1 0.00 0.01 -0.00 0.06 -0.22 0.14 -0.00 0.01 -0.00 70 1 0.00 0.01 0.01 0.10 -0.16 -0.20 -0.00 0.00 0.01 71 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 72 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 73 1 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.00 74 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 0.06 79 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.06 -0.01 80 1 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.04 0.01 0.02 81 1 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.01 0.03 -0.03 82 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.01 -0.00 83 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.01 -0.01 0.01 84 1 -0.01 0.00 -0.00 0.04 -0.01 0.01 -0.02 0.00 -0.00 85 1 -0.00 0.01 0.01 0.01 -0.03 -0.03 -0.00 0.01 0.01 86 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 88 1 0.01 -0.00 0.01 -0.02 0.03 -0.01 0.00 -0.00 0.00 89 1 0.01 -0.00 -0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.00 90 1 -0.00 0.00 -0.01 0.02 0.01 -0.01 -0.00 0.00 -0.00 91 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 92 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 93 1 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 94 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 96 1 -0.00 0.01 -0.00 0.02 -0.00 -0.02 -0.00 0.00 -0.00 97 1 0.01 0.01 -0.00 -0.04 0.01 0.03 0.00 0.00 -0.00 98 1 0.01 -0.01 0.01 -0.03 0.01 -0.04 0.00 -0.00 0.00 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 100 6 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.02 101 1 0.14 0.10 -0.08 0.02 0.02 -0.01 -0.17 -0.10 0.09 102 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.06 -0.04 103 1 -0.01 0.03 -0.05 -0.00 0.00 -0.00 0.09 -0.31 0.53 104 1 0.03 0.04 0.00 0.00 0.00 0.00 -0.37 -0.49 -0.05 105 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 106 1 0.01 -0.07 0.02 0.00 -0.00 0.00 -0.01 0.07 -0.02 107 1 0.06 0.00 0.04 0.00 -0.00 0.00 -0.06 -0.00 -0.03 108 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 109 1 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.02 0.06 0.04 110 1 0.05 -0.00 -0.03 0.00 -0.00 -0.00 -0.06 0.01 0.04 111 1 0.01 -0.06 -0.19 0.00 -0.01 -0.03 -0.01 0.07 0.22 259 260 261 A A A Frequencies -- 1521.4774 1529.3389 1534.1866 Red. masses -- 1.1023 1.0933 1.0950 Frc consts -- 1.5034 1.5067 1.5185 IR Inten -- 3.2400 0.7896 4.6308 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 1 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.00 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 3 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 9 6 -0.05 0.01 -0.03 0.01 -0.00 0.01 -0.00 0.00 -0.00 10 1 0.15 -0.10 0.41 -0.03 0.02 -0.09 0.00 -0.01 0.01 11 1 0.44 -0.02 -0.05 -0.10 0.00 0.01 0.01 -0.00 -0.00 12 6 0.01 0.02 0.05 -0.00 -0.00 -0.01 0.00 0.00 0.00 13 1 -0.25 -0.17 -0.24 0.03 0.01 0.02 -0.01 -0.00 -0.01 14 1 0.20 -0.03 -0.33 -0.02 0.01 0.03 0.00 0.00 -0.01 15 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 16 1 0.01 0.00 0.01 0.05 0.03 0.09 0.01 0.01 0.00 17 1 0.01 -0.01 0.00 0.05 -0.11 0.03 0.00 -0.01 0.00 18 6 -0.00 -0.01 0.01 -0.00 -0.05 0.05 -0.00 -0.00 0.00 19 1 0.02 0.12 -0.01 0.13 0.60 -0.07 0.01 0.04 -0.00 20 1 -0.04 0.03 -0.10 -0.15 0.13 -0.56 -0.01 0.01 -0.04 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 24 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.04 0.04 0.07 25 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.05 -0.03 0.07 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.03 0.00 -0.00 0.00 0.00 0.00 64 1 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 0.00 -0.00 65 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 66 1 0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 67 1 -0.00 0.01 0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 68 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 69 1 -0.01 0.03 -0.02 -0.01 0.03 -0.02 0.00 -0.00 0.00 70 1 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.00 -0.00 -0.00 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 1 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 74 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 75 6 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 76 6 -0.00 -0.03 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 77 6 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 78 1 -0.07 0.14 0.20 0.03 -0.06 -0.08 -0.00 0.00 0.00 79 1 0.14 0.20 -0.03 -0.06 -0.09 0.01 0.00 0.00 -0.00 80 1 -0.13 0.03 0.05 0.12 -0.02 -0.03 0.00 0.00 0.00 81 1 -0.04 0.10 -0.09 0.04 -0.09 0.08 0.00 -0.00 0.00 82 1 -0.01 -0.02 -0.01 -0.05 -0.08 -0.05 -0.00 -0.01 -0.00 83 1 -0.01 -0.02 0.03 -0.04 -0.05 0.09 -0.00 -0.00 0.01 84 1 -0.05 0.01 -0.01 -0.18 0.03 -0.04 -0.01 0.00 -0.00 85 1 -0.01 0.03 0.04 -0.05 0.11 0.14 -0.00 0.01 0.01 86 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 87 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 88 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 91 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 95 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 96 1 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 97 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 98 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 99 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 100 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.04 0.01 -0.06 101 1 0.06 0.04 -0.03 0.02 0.02 -0.01 -0.44 -0.33 0.24 102 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.02 103 1 -0.03 0.09 -0.14 0.00 -0.01 0.01 -0.02 0.10 -0.20 104 1 0.10 0.13 0.01 -0.01 -0.01 -0.00 0.13 0.17 0.02 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 106 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.17 0.03 107 1 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.14 0.01 0.09 108 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 109 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.07 -0.06 110 1 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.08 -0.00 -0.05 111 1 0.01 -0.03 -0.08 0.00 -0.01 -0.03 -0.03 0.20 0.60 262 263 264 A A A Frequencies -- 1578.3567 2314.7038 2849.9136 Red. masses -- 2.5398 11.8546 1.0789 Frc consts -- 3.7279 37.4221 5.1628 IR Inten -- 234.6789 19.7767 215.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.04 0.05 0.01 -0.04 0.00 -0.00 0.00 2 1 0.16 -0.42 0.72 -0.02 0.05 -0.09 0.00 0.01 -0.02 3 8 -0.05 -0.05 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 0.11 0.12 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.17 -0.19 -0.07 0.00 0.00 -0.00 0.03 -0.04 -0.06 7 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 -0.54 -0.18 0.40 -0.00 -0.00 0.00 22 6 0.01 0.00 -0.01 0.55 0.18 -0.40 0.00 0.00 -0.00 23 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.01 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.02 0.03 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 34 1 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 43 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 50 1 0.00 0.02 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.02 51 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 -0.05 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 53 6 0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 54 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 55 1 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 56 1 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 57 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 58 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 59 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 61 1 -0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 62 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 63 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 64 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 65 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 67 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 70 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 71 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 72 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 73 1 0.11 0.28 -0.21 0.01 -0.01 0.00 -0.28 0.51 0.80 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 75 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 79 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 80 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 81 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 82 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 83 1 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 84 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 85 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 86 6 -0.01 -0.00 0.01 -0.07 -0.02 0.05 -0.00 -0.00 0.00 87 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 88 1 0.01 0.01 0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 89 1 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 90 1 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 92 1 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.00 93 1 0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 94 1 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 96 1 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 97 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 98 1 0.00 -0.02 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 99 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 100 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 101 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 102 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 103 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 105 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 107 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 108 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 109 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 110 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 111 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 265 266 267 A A A Frequencies -- 2976.8510 2988.1660 2990.0261 Red. masses -- 1.0721 1.0717 1.0720 Frc consts -- 5.5975 5.6381 5.6467 IR Inten -- 122.6049 127.2156 96.1135 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 3 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 10 1 0.06 -0.00 -0.03 -0.02 0.00 0.01 -0.14 -0.00 0.06 11 1 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.02 12 6 0.05 -0.00 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.68 -0.09 0.70 0.02 0.00 -0.02 -0.01 -0.00 0.01 14 1 0.13 0.08 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.03 -0.06 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.06 -0.16 -0.03 0.00 -0.01 -0.00 17 1 0.01 0.01 0.02 0.38 0.48 0.76 0.02 0.02 0.04 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 57 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 59 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 60 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 66 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 71 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 77 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 79 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 -0.00 0.03 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 81 1 0.05 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 82 1 0.00 0.00 -0.00 0.01 0.01 -0.05 0.00 0.00 -0.00 83 1 -0.00 -0.00 -0.00 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 84 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 85 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 89 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 91 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 99 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 100 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 101 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 102 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.02 103 1 -0.01 -0.01 -0.00 -0.03 -0.03 -0.02 0.59 0.68 0.36 104 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.07 0.03 -0.15 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 107 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 108 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 109 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 110 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 111 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 268 269 270 A A A Frequencies -- 3005.1433 3005.2174 3005.6877 Red. masses -- 1.0680 1.0720 1.0683 Frc consts -- 5.6828 5.7041 5.6861 IR Inten -- 13.5306 134.2719 14.6650 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.01 -0.00 -0.00 -0.07 0.01 0.02 0.00 -0.00 -0.00 10 1 -0.06 -0.00 0.03 0.88 0.01 -0.37 -0.01 -0.00 0.00 11 1 0.00 0.00 -0.01 -0.01 -0.05 0.17 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.04 0.01 -0.05 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 -0.13 0.15 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.12 0.06 -0.10 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.11 0.07 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.21 -0.17 -0.18 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.37 0.22 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.20 -0.30 0.34 40 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 43 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.09 -0.10 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.14 0.09 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.02 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.35 0.18 -0.29 48 6 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 49 1 -0.08 -0.14 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 50 1 -0.09 0.12 0.27 -0.01 0.01 0.02 -0.00 0.00 0.01 51 6 0.01 -0.03 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 -0.08 0.32 -0.34 -0.01 0.02 -0.02 0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 54 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 6 -0.02 0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 0.46 -0.10 0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 59 1 -0.25 -0.39 -0.09 -0.02 -0.03 -0.01 0.00 0.00 0.00 60 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 -0.11 0.14 0.32 -0.01 0.01 0.02 0.00 -0.00 -0.00 62 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 63 1 -0.01 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 0.04 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 65 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 66 1 -0.05 0.06 0.13 -0.00 0.01 0.01 0.00 -0.00 -0.00 67 1 0.14 -0.03 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 68 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 0.04 -0.05 -0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.01 70 1 0.01 -0.03 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.03 -0.05 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.01 0.00 -0.00 -0.07 -0.07 0.03 0.00 0.00 -0.00 79 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 80 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 81 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 82 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 85 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 86 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 88 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 89 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 92 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 98 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 99 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 100 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 102 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 103 1 -0.01 -0.01 -0.00 0.09 0.10 0.05 -0.00 -0.01 -0.00 104 1 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.00 -0.00 0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 108 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 110 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 111 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 271 272 273 A A A Frequencies -- 3006.1905 3006.8427 3006.9368 Red. masses -- 1.0638 1.0635 1.0630 Frc consts -- 5.6641 5.6652 5.6626 IR Inten -- 6.3639 13.8183 17.5598 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 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 3 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 26 6 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0.00 0.00 63 1 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 64 1 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 65 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.05 66 1 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.18 0.22 0.52 67 1 -0.02 0.00 -0.00 0.02 -0.01 0.00 0.58 -0.13 0.02 68 6 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 1 0.13 -0.17 -0.38 -0.00 0.00 0.00 -0.02 0.02 0.06 70 1 0.03 -0.11 0.13 -0.00 0.00 -0.00 -0.01 0.02 -0.03 71 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.02 0.01 72 1 0.09 0.15 0.03 -0.01 -0.01 -0.00 -0.17 -0.28 -0.07 73 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 75 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 77 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 78 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 80 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 81 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 83 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 84 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 86 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 90 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 99 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 100 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 102 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 105 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 106 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 108 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 109 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 111 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 274 275 276 A A A Frequencies -- 3008.8963 3010.7477 3012.5394 Red. masses -- 1.0640 1.0658 1.0694 Frc consts -- 5.6757 5.6920 5.7184 IR Inten -- 8.6232 96.6114 16.3669 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.03 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.11 -0.16 0.19 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.13 -0.07 0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.10 -0.15 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.01 -0.01 0.02 34 1 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 35 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 0.18 0.14 0.15 0.01 0.01 0.01 -0.01 -0.01 -0.01 37 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.12 -0.19 -0.11 -0.01 0.01 0.01 0.00 -0.00 -0.00 39 1 -0.10 0.14 -0.16 0.00 -0.01 0.01 -0.00 0.00 -0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 0.05 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.30 -0.25 -0.26 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.28 0.45 0.27 0.00 -0.01 -0.00 -0.00 0.00 0.00 46 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 0.20 0.10 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 6 0.00 0.00 -0.00 0.02 0.00 -0.03 -0.00 -0.00 0.00 49 1 -0.00 -0.00 -0.00 -0.12 -0.20 -0.05 0.01 0.02 0.01 50 1 -0.00 0.00 0.00 -0.12 0.16 0.37 0.01 -0.01 -0.03 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 52 1 -0.00 0.00 -0.00 -0.01 0.04 -0.05 0.04 -0.16 0.17 53 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 56 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 -0.02 57 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 58 1 -0.00 0.00 -0.00 -0.13 0.03 -0.00 -0.19 0.04 -0.01 59 1 0.00 0.00 0.00 0.06 0.10 0.02 0.09 0.13 0.03 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.04 61 1 -0.00 0.00 0.00 -0.02 0.03 0.08 -0.14 0.18 0.43 62 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.04 -0.01 0.02 63 1 -0.00 0.00 -0.00 -0.02 0.07 -0.07 -0.06 0.21 -0.23 64 1 0.00 -0.00 0.00 0.19 -0.04 0.01 0.60 -0.13 0.02 65 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 66 1 0.00 -0.00 -0.00 0.05 -0.07 -0.15 -0.01 0.02 0.04 67 1 -0.00 0.00 -0.00 -0.13 0.03 -0.00 0.01 -0.00 -0.00 68 6 0.00 -0.00 -0.00 0.02 -0.04 -0.03 -0.01 0.02 0.02 69 1 -0.00 0.00 0.01 -0.20 0.26 0.59 0.09 -0.12 -0.28 70 1 -0.00 0.00 -0.00 -0.04 0.17 -0.20 0.02 -0.08 0.10 71 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 72 1 -0.00 -0.00 -0.00 -0.16 -0.27 -0.06 -0.10 -0.16 -0.04 73 1 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.01 74 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 76 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 79 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 81 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 84 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 86 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 87 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 88 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 90 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 92 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 98 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 99 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 100 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 101 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 103 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 110 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 111 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 277 278 279 A A A Frequencies -- 3018.4259 3020.5954 3021.6996 Red. masses -- 1.0727 1.0751 1.0771 Frc consts -- 5.7581 5.7792 5.7946 IR Inten -- 73.7735 124.3730 253.5308 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 3 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 -0.01 0.00 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 24 1 0.29 0.15 -0.23 0.08 0.04 -0.07 -0.01 -0.00 0.01 25 1 -0.22 -0.17 -0.18 -0.05 -0.04 -0.04 0.01 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.03 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 28 1 0.25 -0.37 0.43 -0.00 0.00 -0.00 -0.00 0.01 -0.01 29 6 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 30 1 -0.13 -0.07 0.11 0.12 0.06 -0.10 -0.00 -0.00 0.00 31 1 0.08 -0.13 -0.08 -0.08 0.13 0.08 0.00 -0.00 -0.00 32 6 0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.03 0.05 -0.06 -0.11 0.16 -0.19 -0.00 0.00 -0.00 34 1 -0.08 -0.04 0.07 -0.21 -0.11 0.17 0.00 0.00 -0.00 35 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 0.00 0.00 0.00 36 1 0.10 0.08 0.08 0.39 0.31 0.33 -0.02 -0.02 -0.02 37 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 -0.09 0.14 0.09 0.01 -0.02 -0.01 -0.00 0.00 0.00 39 1 0.08 -0.11 0.13 -0.01 0.01 -0.01 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 41 1 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.00 0.00 0.00 42 1 -0.02 0.03 -0.04 0.04 -0.05 0.06 -0.00 0.00 -0.00 43 6 -0.01 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 44 1 0.06 0.05 0.05 0.14 0.11 0.12 -0.01 -0.01 -0.01 45 1 0.05 -0.08 -0.05 0.13 -0.21 -0.13 -0.01 0.02 0.01 46 6 0.02 0.01 -0.02 -0.03 -0.02 0.03 0.00 0.00 -0.00 47 1 -0.27 -0.14 0.22 0.36 0.19 -0.30 -0.02 -0.01 0.02 48 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 50 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.04 0.09 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 52 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.13 0.14 53 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.06 -0.01 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.05 57 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 58 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.17 0.04 -0.01 59 1 0.00 0.00 0.00 0.01 0.01 0.00 0.10 0.16 0.03 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.05 61 1 -0.00 0.00 0.01 -0.01 0.02 0.04 -0.19 0.24 0.57 62 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.01 63 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.12 0.13 64 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.38 0.08 -0.01 65 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 66 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.05 0.06 0.14 67 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.18 -0.04 0.01 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 69 1 0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.05 0.07 0.16 70 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.04 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 72 1 0.00 0.01 0.00 0.02 0.03 0.01 0.21 0.34 0.07 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 76 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 80 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 81 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 83 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 87 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 88 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 89 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 90 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 91 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 98 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 99 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 100 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 102 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 103 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 107 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 108 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 110 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 111 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 280 281 282 A A A Frequencies -- 3025.1263 3025.5930 3025.7145 Red. masses -- 1.0796 1.0679 1.0697 Frc consts -- 5.8212 5.7598 5.7698 IR Inten -- 211.0369 89.8202 200.5907 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 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 3 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.00 -0.01 24 1 0.04 0.02 -0.03 0.27 0.14 -0.22 -0.12 -0.06 0.10 25 1 -0.03 -0.02 -0.02 -0.20 -0.16 -0.17 0.09 0.07 0.08 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 29 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 30 1 -0.01 -0.01 0.01 -0.09 -0.05 0.07 0.05 0.02 -0.04 31 1 0.01 -0.01 -0.01 0.04 -0.05 -0.03 -0.02 0.03 0.02 32 6 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.01 -0.00 0.00 33 1 0.02 -0.03 0.03 0.11 -0.16 0.18 -0.05 0.08 -0.09 34 1 0.03 0.02 -0.03 0.20 0.10 -0.16 -0.09 -0.05 0.08 35 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 36 1 -0.02 -0.02 -0.02 -0.20 -0.15 -0.16 0.09 0.07 0.08 37 6 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 38 1 0.01 -0.02 -0.01 0.10 -0.15 -0.09 -0.05 0.08 0.05 39 1 -0.01 0.02 -0.02 -0.09 0.14 -0.16 0.05 -0.07 0.08 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 42 1 0.00 -0.00 0.01 0.02 -0.03 0.04 -0.01 0.01 -0.01 43 6 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 44 1 0.02 0.01 0.02 0.10 0.08 0.09 -0.05 -0.04 -0.04 45 1 0.02 -0.03 -0.02 0.09 -0.15 -0.09 -0.05 0.08 0.05 46 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.01 -0.01 47 1 0.05 0.02 -0.04 0.27 0.14 -0.22 -0.14 -0.07 0.11 48 6 0.01 -0.00 -0.02 -0.00 0.00 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0.00 0.00 67 1 0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 68 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 0.04 -0.05 -0.12 -0.02 0.02 0.05 0.01 -0.01 -0.02 70 1 0.01 -0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 71 6 0.02 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 -0.26 -0.42 -0.10 0.04 0.06 0.01 -0.01 -0.02 -0.00 73 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 81 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 83 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 85 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 89 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 90 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 92 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 93 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 98 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 99 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 100 6 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.03 -0.06 101 1 0.00 0.01 0.02 0.07 0.21 0.35 0.15 0.43 0.72 102 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 103 1 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.03 0.02 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 106 1 -0.00 -0.00 -0.00 -0.06 -0.02 -0.04 -0.13 -0.05 -0.09 107 1 0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 0.04 -0.00 108 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 110 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 111 1 -0.00 -0.00 0.00 -0.08 -0.07 0.00 -0.16 -0.14 0.01 283 284 285 A A A Frequencies -- 3029.4230 3030.6294 3032.4113 Red. masses -- 1.0339 1.0674 1.0346 Frc consts -- 5.5907 5.7763 5.6051 IR Inten -- 30.0102 226.6342 37.1173 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 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 3 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 -0.00 24 1 -0.01 -0.01 0.01 -0.31 -0.15 0.25 -0.00 -0.00 0.00 25 1 0.01 0.01 0.01 0.21 0.17 0.17 0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.01 0.02 -0.03 -0.00 0.00 -0.00 28 1 0.01 -0.01 0.01 0.18 -0.27 0.31 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.05 -0.02 0.03 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.02 -0.04 -0.03 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.00 33 1 0.01 -0.01 0.01 0.15 -0.23 0.26 -0.00 0.00 -0.00 34 1 0.01 0.01 -0.01 0.31 0.16 -0.26 -0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 36 1 0.01 0.01 0.01 0.19 0.15 0.16 -0.00 -0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.03 0.04 0.03 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 43 6 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.09 0.07 0.07 0.00 0.00 0.00 45 1 0.01 -0.01 -0.00 0.11 -0.17 -0.11 0.00 -0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.07 0.04 -0.06 0.00 0.00 -0.00 48 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 53 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 55 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 59 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 62 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 63 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 64 1 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 67 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 68 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 -0.00 0.00 0.00 -0.01 0.02 0.03 0.00 -0.00 -0.01 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 73 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 74 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 75 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 76 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 81 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 82 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 86 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 87 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 88 1 -0.21 -0.06 0.15 0.01 0.00 -0.01 0.40 0.12 -0.30 89 1 -0.06 0.11 -0.15 0.00 -0.01 0.01 0.11 -0.22 0.29 90 1 0.09 -0.18 -0.08 -0.00 0.01 0.00 -0.18 0.35 0.15 91 6 0.01 -0.03 0.04 -0.00 0.00 -0.00 0.00 -0.01 0.01 92 1 0.47 0.14 -0.34 -0.02 -0.01 0.01 0.12 0.04 -0.09 93 1 -0.20 0.40 0.18 0.01 -0.02 -0.01 -0.05 0.10 0.05 94 1 -0.32 -0.24 -0.26 0.01 0.01 0.01 -0.08 -0.06 -0.07 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.02 96 1 0.05 0.04 0.04 -0.00 -0.00 -0.00 0.21 0.15 0.17 97 1 -0.02 0.04 -0.06 0.00 -0.00 0.00 -0.09 0.17 -0.22 98 1 -0.08 -0.03 0.06 0.01 0.00 -0.01 -0.33 -0.11 0.24 99 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 100 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 101 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 102 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 103 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 108 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 109 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 110 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 111 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 286 287 288 A A A Frequencies -- 3035.3642 3036.7104 3038.5518 Red. masses -- 1.0764 1.0668 1.0395 Frc consts -- 5.8429 5.7962 5.6545 IR Inten -- 160.6289 82.6407 53.2080 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 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.02 -0.06 0.01 0.00 0.00 -0.00 19 1 -0.01 -0.00 -0.02 -0.09 -0.04 -0.27 0.00 0.00 0.00 20 1 0.02 0.06 0.01 0.31 0.82 0.15 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 24 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.07 -0.03 0.05 25 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.04 0.04 26 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 28 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.04 -0.06 0.07 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 30 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.03 31 1 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.04 -0.06 -0.04 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 33 1 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.05 0.08 -0.09 34 1 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.09 -0.05 0.08 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 36 1 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.09 -0.07 -0.08 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.04 -0.02 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.04 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 42 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.03 0.04 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 45 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.03 -0.05 -0.03 46 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.02 48 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 -0.03 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 -0.06 0.07 0.17 0.00 -0.01 -0.01 -0.00 0.01 0.01 51 6 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.06 -0.27 0.29 -0.00 0.02 -0.02 0.00 -0.02 0.02 53 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 0.05 0.08 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 56 1 0.01 -0.06 0.06 -0.00 0.00 -0.00 0.00 -0.01 0.01 57 6 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 0.16 -0.04 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 59 1 -0.12 -0.20 -0.05 0.01 0.01 0.00 -0.01 -0.02 -0.01 60 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 0.07 -0.10 -0.23 -0.01 0.01 0.02 0.00 -0.01 -0.01 62 6 -0.03 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 63 1 -0.02 0.08 -0.09 0.00 -0.01 0.01 -0.00 -0.01 0.01 64 1 0.39 -0.08 0.01 -0.02 0.01 -0.00 0.06 -0.01 0.00 65 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 1 -0.08 0.10 0.23 0.01 -0.01 -0.02 -0.01 0.01 0.02 67 1 0.24 -0.05 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 68 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 69 1 -0.07 0.08 0.19 0.00 -0.01 -0.01 -0.00 0.00 0.01 70 1 -0.01 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.01 71 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 72 1 0.26 0.42 0.10 -0.02 -0.03 -0.01 0.02 0.03 0.01 73 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 80 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 81 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 82 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.00 -0.00 -0.00 84 1 -0.00 -0.01 -0.01 0.00 -0.20 -0.23 -0.00 0.00 0.00 85 1 0.01 0.00 0.00 0.09 0.01 0.05 -0.00 -0.00 -0.00 86 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 88 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.25 0.08 -0.18 89 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.07 -0.13 0.18 90 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.11 0.22 0.10 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 92 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.17 0.05 -0.12 93 1 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.08 0.15 0.06 94 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.12 -0.09 -0.10 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 96 1 0.04 0.03 0.03 -0.01 -0.01 -0.01 -0.26 -0.19 -0.21 97 1 -0.02 0.03 -0.04 0.00 -0.01 0.01 0.11 -0.21 0.27 98 1 -0.06 -0.02 0.05 0.01 0.00 -0.01 0.41 0.13 -0.30 99 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 100 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 101 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 103 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 106 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 108 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 109 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 110 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 111 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 289 290 291 A A A Frequencies -- 3038.8828 3043.4159 3043.7733 Red. masses -- 1.0666 1.1044 1.1044 Frc consts -- 5.8032 6.0272 6.0281 IR Inten -- 106.3911 32.4090 35.0797 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.20 0.10 -0.16 0.00 0.00 -0.00 0.02 0.01 -0.01 25 1 -0.14 -0.11 -0.12 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.13 0.19 -0.22 -0.00 0.00 -0.00 -0.01 0.01 -0.02 29 6 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.04 30 1 0.11 0.06 -0.09 -0.00 -0.00 0.00 0.33 0.18 -0.27 31 1 -0.11 0.18 0.11 -0.00 0.00 0.00 0.19 -0.32 -0.18 32 6 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.14 -0.21 0.24 0.00 -0.00 0.00 0.03 -0.04 0.04 34 1 0.26 0.13 -0.21 0.00 0.00 -0.00 -0.01 -0.01 0.01 35 6 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.27 0.21 0.23 0.00 0.00 0.00 0.02 0.01 0.01 37 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.04 -0.06 0.01 38 1 -0.06 0.10 0.06 -0.00 0.00 0.00 -0.26 0.41 0.26 39 1 0.07 -0.11 0.12 -0.00 -0.00 -0.00 -0.22 0.32 -0.38 40 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 0.05 0.04 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 1 -0.08 0.11 -0.13 -0.00 0.00 -0.00 0.01 -0.02 0.02 43 6 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.06 -0.05 -0.05 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 45 1 -0.10 0.15 0.09 -0.00 0.00 0.00 -0.01 0.01 0.00 46 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.10 -0.05 0.08 -0.00 -0.00 0.00 -0.02 -0.01 0.01 48 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 49 1 -0.00 -0.00 -0.00 -0.06 -0.09 -0.02 0.00 0.00 0.00 50 1 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 56 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 6 0.00 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.00 0.00 58 1 0.00 -0.00 0.00 0.53 -0.13 0.02 -0.00 0.00 -0.00 59 1 -0.01 -0.02 -0.01 0.27 0.46 0.10 -0.00 -0.00 -0.00 60 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 61 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 63 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 64 1 0.04 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 65 6 -0.00 -0.00 -0.00 0.04 -0.02 -0.03 0.00 -0.00 -0.00 66 1 -0.01 0.01 0.02 -0.12 0.17 0.40 -0.00 0.00 0.01 67 1 0.02 -0.00 0.00 -0.41 0.09 -0.03 -0.00 0.00 -0.00 68 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 69 1 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 70 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 71 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 0.02 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 78 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 81 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 82 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 83 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 85 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 88 1 0.09 0.03 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 89 1 0.03 -0.05 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 -0.04 0.08 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 0.06 0.02 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 -0.03 0.05 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 -0.04 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.09 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.04 -0.07 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.13 0.04 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 99 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 100 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 101 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 102 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 103 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 105 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 106 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 108 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 110 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 292 293 294 A A A Frequencies -- 3045.4087 3045.5578 3049.2464 Red. masses -- 1.1039 1.1037 1.1028 Frc consts -- 6.0320 6.0318 6.0411 IR Inten -- 126.8974 104.2614 112.1535 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 3 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.02 0.01 -0.02 0.01 0.00 -0.00 -0.04 -0.02 0.04 25 1 0.03 0.02 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.02 29 6 0.05 -0.02 -0.04 0.01 -0.00 -0.01 0.02 -0.01 -0.02 30 1 -0.36 -0.20 0.29 -0.05 -0.03 0.04 -0.14 -0.07 0.11 31 1 -0.24 0.40 0.23 -0.04 0.06 0.03 -0.09 0.15 0.08 32 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 34 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 37 6 0.03 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 38 1 -0.19 0.30 0.20 -0.03 0.05 0.03 -0.08 0.12 0.08 39 1 -0.15 0.23 -0.28 -0.03 0.04 -0.05 -0.06 0.09 -0.11 40 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.03 42 1 0.01 -0.02 0.03 0.00 -0.00 0.00 0.03 -0.05 0.06 43 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.07 -0.05 44 1 -0.20 -0.15 -0.16 -0.03 -0.03 -0.03 0.49 0.37 0.40 45 1 0.09 -0.14 -0.08 0.01 -0.02 -0.01 -0.29 0.42 0.25 46 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 50 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 51 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 52 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 56 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 6 0.01 0.00 0.00 -0.05 -0.02 -0.01 -0.00 -0.00 -0.00 58 1 -0.07 0.02 -0.00 0.43 -0.11 0.01 0.00 -0.00 0.00 59 1 -0.03 -0.06 -0.01 0.21 0.35 0.08 0.00 0.00 0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 62 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 1 0.00 -0.01 0.01 -0.01 0.05 -0.05 -0.00 0.00 -0.00 64 1 -0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 65 6 0.01 -0.00 -0.01 -0.06 0.03 0.04 -0.00 0.00 0.00 66 1 -0.02 0.03 0.07 0.14 -0.20 -0.47 0.00 -0.00 -0.00 67 1 -0.08 0.02 -0.01 0.55 -0.11 0.03 0.00 -0.00 0.00 68 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 71 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 73 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 78 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 80 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 81 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 82 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 83 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 85 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 88 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 89 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 99 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 100 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 102 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 103 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 107 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 108 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 109 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 110 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 111 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 295 296 297 A A A Frequencies -- 3055.3124 3055.7223 3058.3091 Red. masses -- 1.0987 1.0644 1.0677 Frc consts -- 6.0431 5.8555 5.8837 IR Inten -- 57.5664 65.0436 42.7397 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.01 -0.06 -0.02 -0.18 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.09 0.24 0.05 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 0.03 -0.06 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.04 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.03 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 0.05 -0.09 35 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 0.03 37 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 39 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.06 0.07 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.06 -0.04 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.21 -0.16 -0.19 42 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.36 -0.54 0.61 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.05 -0.05 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 46 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.05 0.09 48 6 -0.03 -0.07 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.46 0.71 0.16 -0.02 -0.03 -0.01 0.00 0.00 0.00 50 1 -0.14 0.15 0.39 0.01 -0.01 -0.02 -0.00 0.00 0.01 51 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 52 1 -0.01 0.03 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 -0.08 -0.12 -0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 56 1 -0.02 0.07 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 58 1 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 59 1 0.04 0.06 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 60 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 64 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 65 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 1 -0.05 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 68 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 70 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 71 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 74 6 0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 0.03 -0.04 -0.04 -0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 77 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 80 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 81 1 0.01 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 82 1 0.00 0.00 -0.00 0.07 0.04 -0.21 -0.00 -0.00 0.00 83 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 84 1 -0.00 0.02 0.03 -0.01 0.54 0.63 0.00 -0.00 -0.00 85 1 -0.02 -0.00 -0.01 -0.35 -0.02 -0.18 0.00 0.00 0.00 86 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 87 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 92 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 98 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 99 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 102 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 106 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.02 0.04 107 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.00 108 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 109 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 110 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 111 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 298 299 300 A A A Frequencies -- 3059.9057 3060.4615 3062.4585 Red. masses -- 1.0617 1.0590 1.0720 Frc consts -- 5.8571 5.8443 5.9235 IR Inten -- 62.1425 43.4770 60.4883 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.00 0.00 0.01 20 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 49 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.08 0.12 0.03 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.04 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 53 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.04 55 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.28 0.46 0.10 56 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.10 -0.40 0.43 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 59 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 60 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 61 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.07 62 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.03 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.32 -0.34 64 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.26 0.05 -0.00 65 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 67 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 68 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 71 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 -0.05 0.03 -0.01 -0.00 0.00 -0.00 78 1 -0.00 -0.00 0.00 0.27 0.27 -0.14 0.00 0.00 -0.00 79 1 0.00 -0.00 -0.01 -0.18 0.13 0.35 -0.00 0.00 0.00 80 1 -0.00 0.00 -0.00 -0.00 -0.37 0.37 -0.00 -0.00 0.00 81 1 -0.00 -0.00 0.00 0.55 0.04 -0.27 0.00 0.00 -0.00 82 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.06 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.04 84 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 85 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 86 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 87 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 89 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 90 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 91 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 98 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 99 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 100 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 0.03 0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 102 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 103 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 -0.05 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 106 1 0.63 0.24 0.43 0.00 0.00 0.00 0.00 0.00 0.00 107 1 -0.06 -0.49 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 108 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 109 1 -0.25 -0.01 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 110 1 0.07 0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 111 1 -0.07 -0.06 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 301 302 303 A A A Frequencies -- 3064.9116 3065.3738 3066.3908 Red. masses -- 1.0874 1.0624 1.1029 Frc consts -- 6.0183 5.8819 6.1100 IR Inten -- 41.8468 29.0367 58.1086 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 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 3 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.05 -0.01 24 1 -0.02 -0.01 0.02 0.03 0.01 -0.03 0.40 0.20 -0.34 25 1 -0.03 -0.02 -0.02 0.04 0.03 0.03 0.46 0.38 0.41 26 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 29 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 32 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.02 -0.03 33 1 -0.02 0.03 -0.04 0.02 -0.02 0.02 0.12 -0.16 0.18 34 1 0.05 0.02 -0.04 -0.03 -0.01 0.02 -0.17 -0.08 0.13 35 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 40 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 42 1 -0.00 0.00 -0.01 -0.03 0.04 -0.05 -0.00 0.00 -0.00 43 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.03 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 46 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 0.04 0.06 0.01 0.00 0.00 0.00 0.01 0.01 0.00 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 6 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.18 0.29 0.06 0.01 0.01 0.00 0.02 0.03 0.01 56 1 0.06 -0.23 0.25 0.00 -0.01 0.01 0.01 -0.03 0.03 57 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 59 1 0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 60 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.03 0.04 0.08 -0.00 0.00 0.00 -0.00 0.00 0.01 62 6 -0.03 0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 0.11 -0.48 0.52 0.00 -0.01 0.02 0.01 -0.04 0.05 64 1 0.29 -0.05 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 66 1 0.01 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 68 6 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 69 1 0.04 -0.06 -0.12 0.00 -0.00 -0.00 -0.01 0.01 0.02 70 1 -0.05 0.21 -0.22 -0.00 0.00 -0.00 0.01 -0.02 0.02 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 79 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 80 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 81 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 82 1 0.02 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 83 1 0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.01 84 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 86 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 87 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 88 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 89 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 92 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 99 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 100 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 101 1 -0.00 -0.00 -0.00 0.01 0.03 0.06 -0.00 -0.00 -0.00 102 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 103 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 0.04 -0.03 0.09 -0.00 0.00 -0.01 105 6 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 106 1 -0.00 -0.00 -0.00 0.21 0.08 0.14 -0.02 -0.01 -0.01 107 1 0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 108 6 0.00 -0.00 -0.00 -0.01 0.04 0.05 0.00 -0.00 -0.00 109 1 -0.01 -0.00 0.00 0.52 0.04 -0.14 -0.05 -0.00 0.01 110 1 0.01 0.01 0.01 -0.39 -0.47 -0.48 0.04 0.04 0.05 111 1 0.00 0.00 -0.00 -0.03 -0.02 0.00 0.01 0.01 -0.00 304 305 306 A A A Frequencies -- 3068.7540 3068.9437 3070.0718 Red. masses -- 1.0626 1.1022 1.0613 Frc consts -- 5.8960 6.1164 5.8934 IR Inten -- 53.9347 110.6444 37.8489 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 3 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.07 0.00 0.03 -0.00 0.00 0.00 0.01 0.00 -0.00 11 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.04 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 19 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 20 1 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.03 0.07 0.01 21 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.16 0.08 -0.14 -0.00 -0.00 0.00 25 1 -0.01 -0.00 -0.00 0.18 0.14 0.16 -0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 0.03 0.02 -0.02 -0.00 -0.00 0.00 31 1 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 -0.00 -0.00 32 6 0.00 0.00 -0.00 -0.01 -0.05 0.06 0.00 0.00 -0.00 33 1 0.01 -0.02 0.02 -0.28 0.38 -0.44 0.01 -0.02 0.02 34 1 -0.02 -0.01 0.01 0.44 0.21 -0.34 -0.02 -0.01 0.01 35 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 37 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 40 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 -0.04 0.06 -0.07 0.00 -0.00 0.00 43 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.04 0.07 0.01 56 1 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.01 -0.04 0.04 57 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 58 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 60 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 62 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 63 1 0.00 -0.00 0.01 -0.02 0.07 -0.08 0.00 -0.00 0.00 64 1 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 66 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 68 6 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.01 69 1 -0.00 0.00 0.00 0.03 -0.04 -0.08 0.01 -0.01 -0.03 70 1 0.00 -0.00 0.00 -0.03 0.14 -0.14 -0.01 0.05 -0.05 71 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 72 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 73 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.05 -0.03 75 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 76 6 0.02 0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 6 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 78 1 -0.44 -0.45 0.22 -0.02 -0.02 0.01 0.04 0.04 -0.02 79 1 0.19 -0.13 -0.38 0.01 -0.01 -0.02 -0.02 0.01 0.03 80 1 -0.00 -0.19 0.19 -0.00 -0.01 0.01 0.00 0.01 -0.01 81 1 0.46 0.03 -0.22 0.02 0.00 -0.01 -0.04 -0.00 0.02 82 1 -0.02 -0.01 0.07 -0.01 -0.00 0.02 -0.24 -0.14 0.72 83 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 -0.18 -0.40 -0.36 84 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.15 85 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 86 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 88 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 90 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 91 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 97 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 98 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 99 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 100 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 101 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 102 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 103 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 108 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 109 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 110 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 111 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 307 308 309 A A A Frequencies -- 3071.8978 3093.8259 3095.8975 Red. masses -- 1.0939 1.1021 1.0982 Frc consts -- 6.0822 6.2155 6.2017 IR Inten -- 35.6515 11.5810 12.2970 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 3 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 10 1 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 0.06 -0.19 0.00 -0.03 0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.02 0.00 -0.03 -0.01 -0.00 0.01 14 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 0.02 0.01 0.01 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.02 0.02 0.05 19 1 0.00 0.00 0.00 -0.07 -0.02 -0.24 -0.18 -0.06 -0.57 20 1 0.00 0.01 0.00 -0.02 -0.06 -0.01 -0.07 -0.18 -0.02 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.09 0.12 -0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.11 0.05 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 55 1 0.08 0.13 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 56 1 0.02 -0.07 0.08 0.00 -0.01 0.01 0.00 -0.01 0.02 57 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 58 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 59 1 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 62 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 0.03 -0.15 0.17 0.00 -0.00 0.00 0.00 -0.00 0.00 64 1 0.07 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 66 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 1 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 68 6 -0.00 0.04 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 -0.09 0.12 0.25 -0.00 0.00 0.00 -0.00 0.00 0.00 70 1 0.15 -0.58 0.61 0.00 -0.00 0.00 0.00 -0.00 0.00 71 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 75 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.05 -0.01 -0.03 76 6 -0.00 -0.00 0.00 0.04 0.00 -0.05 -0.02 -0.00 0.02 77 6 -0.00 0.00 -0.00 -0.02 -0.03 0.04 0.01 0.01 -0.01 78 1 0.00 0.00 -0.00 -0.24 -0.25 0.11 0.10 0.11 -0.05 79 1 -0.00 0.00 0.00 -0.24 0.19 0.49 0.10 -0.08 -0.20 80 1 -0.00 -0.00 0.00 -0.01 0.38 -0.37 0.00 -0.10 0.10 81 1 0.00 0.00 -0.00 0.26 0.01 -0.12 -0.09 -0.00 0.04 82 1 -0.02 -0.01 0.05 0.01 0.01 -0.03 0.04 0.02 -0.11 83 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.03 -0.06 -0.05 84 1 -0.00 0.01 0.01 -0.00 0.03 0.04 -0.01 0.12 0.14 85 1 0.00 0.00 0.00 0.19 0.00 0.09 0.58 0.01 0.28 86 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 88 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 89 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 91 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 92 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 93 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 99 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 100 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 101 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 102 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 103 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 106 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 107 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 108 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 109 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 110 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 111 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 310 311 312 A A A Frequencies -- 3096.1440 3096.2348 3098.7826 Red. masses -- 1.1021 1.0992 1.1018 Frc consts -- 6.2249 6.2089 6.2334 IR Inten -- 8.1685 12.5461 28.6387 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 3 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 42 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 43 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 54 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 57 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 60 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 62 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 63 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 64 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 66 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 68 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 71 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 74 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 78 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 79 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 80 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 81 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 83 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 1 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 86 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 87 6 0.03 -0.01 -0.03 -0.00 0.00 0.00 -0.05 0.01 0.05 88 1 -0.26 -0.08 0.19 0.00 0.00 -0.00 0.44 0.14 -0.32 89 1 0.04 -0.06 0.07 -0.00 0.00 -0.00 -0.08 0.13 -0.16 90 1 -0.13 0.27 0.11 0.00 -0.00 -0.00 0.20 -0.43 -0.17 91 6 -0.08 0.00 0.03 0.00 0.00 -0.00 -0.03 -0.01 0.00 92 1 0.50 0.17 -0.38 -0.00 -0.00 0.00 0.21 0.07 -0.16 93 1 0.17 -0.37 -0.15 -0.00 0.00 0.00 0.02 -0.06 -0.02 94 1 0.24 0.19 0.22 -0.00 -0.00 -0.00 0.18 0.14 0.16 95 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 96 1 -0.06 -0.04 -0.05 -0.00 -0.00 -0.00 -0.18 -0.14 -0.16 97 1 0.01 -0.01 0.02 0.00 -0.00 0.00 0.07 -0.11 0.14 98 1 -0.06 -0.02 0.05 -0.00 -0.00 0.00 -0.26 -0.08 0.19 99 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 100 6 0.00 0.00 -0.00 0.02 0.02 0.00 0.00 0.00 0.00 101 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 102 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 103 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.00 0.00 -0.00 105 6 -0.00 -0.00 -0.00 -0.03 -0.07 -0.01 -0.00 -0.00 -0.00 106 1 0.00 0.00 0.00 0.26 0.08 0.18 0.00 0.00 0.00 107 1 0.00 0.00 -0.00 0.07 0.76 -0.05 0.00 0.00 -0.00 108 6 0.00 0.00 -0.00 0.04 0.01 -0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 0.00 -0.38 -0.02 0.11 0.00 0.00 -0.00 110 1 -0.00 -0.00 -0.00 -0.07 -0.09 -0.09 0.00 0.00 0.00 111 1 -0.00 -0.00 0.00 -0.28 -0.22 0.04 -0.00 -0.00 0.00 313 314 315 A A A Frequencies -- 3103.3886 3103.5481 3105.2704 Red. masses -- 1.1011 1.1031 1.1030 Frc consts -- 6.2481 6.2602 6.2664 IR Inten -- 98.8468 23.6363 39.1267 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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 3 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 19 1 0.01 0.00 0.04 0.03 0.01 0.11 -0.00 -0.00 -0.00 20 1 0.01 0.01 0.00 0.02 0.04 0.01 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 50 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 6 -0.01 -0.03 0.01 -0.02 -0.08 0.03 0.00 0.00 -0.00 55 1 0.15 0.23 0.06 0.34 0.52 0.13 -0.01 -0.01 -0.00 56 1 -0.05 0.18 -0.20 -0.12 0.40 -0.46 0.00 -0.01 0.01 57 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 60 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.00 64 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 65 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 68 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 69 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 70 1 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 0.00 -0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 74 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 75 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 78 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 79 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 80 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 81 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 0.01 0.00 -0.02 0.03 0.02 -0.09 -0.00 -0.00 0.01 83 1 -0.01 -0.01 -0.01 -0.03 -0.05 -0.05 0.00 0.00 0.00 84 1 -0.00 0.01 0.02 -0.00 0.03 0.04 0.00 -0.00 -0.00 85 1 0.04 0.00 0.02 0.10 0.00 0.05 -0.00 -0.00 -0.00 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 87 6 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 88 1 0.19 0.06 -0.14 -0.08 -0.03 0.06 -0.07 -0.02 0.05 89 1 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.05 -0.09 0.13 90 1 0.11 -0.23 -0.10 -0.05 0.11 0.05 0.02 -0.03 -0.01 91 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.07 -0.05 92 1 0.17 0.06 -0.13 -0.08 -0.03 0.06 0.01 -0.01 -0.02 93 1 0.10 -0.20 -0.08 -0.05 0.10 0.04 -0.29 0.55 0.23 94 1 0.02 0.02 0.03 0.00 0.00 -0.00 0.47 0.33 0.38 95 6 -0.05 -0.04 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.01 96 1 0.30 0.23 0.27 -0.14 -0.11 -0.13 0.04 0.03 0.04 97 1 -0.10 0.17 -0.22 0.04 -0.05 0.07 -0.05 0.08 -0.11 98 1 0.42 0.13 -0.31 -0.18 -0.05 0.13 0.11 0.03 -0.08 99 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 100 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 103 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 105 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 106 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 107 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 108 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 109 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 110 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 111 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 316 317 318 A A A Frequencies -- 3109.9096 3109.9845 3110.2395 Red. masses -- 1.1018 1.1026 1.1021 Frc consts -- 6.2782 6.2834 6.2814 IR Inten -- 48.3728 33.9913 27.6475 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 3 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.01 0.04 -0.00 0.04 -0.14 0.00 -0.01 0.04 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 14 1 -0.01 -0.00 -0.00 0.03 0.02 0.01 -0.01 -0.01 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.01 -0.02 -0.02 -0.05 0.00 0.00 0.01 19 1 -0.02 -0.01 -0.07 0.15 0.05 0.51 -0.03 -0.01 -0.11 20 1 -0.01 -0.03 -0.00 0.07 0.19 0.03 -0.02 -0.04 -0.01 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 0.11 0.09 0.10 0.02 0.01 0.02 -0.00 -0.00 -0.00 42 1 0.02 -0.04 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 43 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 55 1 0.01 0.02 0.00 -0.08 -0.12 -0.03 0.02 0.03 0.01 56 1 -0.00 0.01 -0.01 0.02 -0.08 0.09 -0.01 0.02 -0.02 57 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 60 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 64 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 65 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 66 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 68 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 71 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 73 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.00 -0.00 75 6 0.01 0.00 0.00 -0.03 -0.01 -0.03 0.01 0.00 0.01 76 6 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.01 77 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.01 78 1 0.03 0.03 -0.01 -0.13 -0.14 0.06 0.04 0.04 -0.02 79 1 0.02 -0.01 -0.03 -0.08 0.07 0.17 0.02 -0.02 -0.05 80 1 -0.00 0.04 -0.04 0.01 -0.18 0.18 -0.00 0.05 -0.05 81 1 0.04 0.00 -0.02 -0.18 -0.01 0.08 0.05 0.00 -0.02 82 1 -0.01 -0.01 0.03 0.06 0.04 -0.18 -0.01 -0.01 0.03 83 1 0.01 0.02 0.02 -0.07 -0.15 -0.13 0.01 0.03 0.02 84 1 0.00 -0.02 -0.03 -0.01 0.15 0.17 0.00 -0.03 -0.04 85 1 -0.06 -0.00 -0.03 0.42 0.01 0.20 -0.10 -0.00 -0.05 86 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 0.07 -0.04 88 1 0.00 0.00 -0.00 -0.03 -0.01 0.02 -0.14 -0.03 0.09 89 1 -0.01 0.02 -0.02 0.06 -0.10 0.14 0.25 -0.43 0.60 90 1 -0.01 0.02 0.01 0.04 -0.09 -0.04 0.19 -0.39 -0.18 91 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 92 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 93 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.05 -0.09 -0.04 94 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.08 -0.06 -0.07 95 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.01 96 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.14 -0.11 -0.11 97 1 0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.03 0.07 -0.09 98 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.04 99 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 100 6 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 101 1 -0.00 -0.02 -0.04 -0.00 -0.00 -0.01 -0.00 0.00 0.00 102 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 103 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 104 1 -0.12 0.09 -0.27 -0.02 0.01 -0.04 -0.00 0.00 -0.00 105 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 106 1 0.17 0.06 0.12 0.03 0.01 0.02 -0.00 -0.00 -0.00 107 1 0.02 0.18 -0.01 0.00 0.03 -0.00 -0.00 -0.00 0.00 108 6 -0.07 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 109 1 0.61 0.03 -0.19 0.10 0.01 -0.03 -0.00 -0.00 0.00 110 1 0.22 0.29 0.30 0.04 0.05 0.05 -0.00 -0.00 -0.00 111 1 -0.28 -0.22 0.04 -0.05 -0.04 0.01 0.00 0.00 -0.00 319 320 321 A A A Frequencies -- 3111.4136 3115.7114 3117.2592 Red. masses -- 1.1036 1.1020 1.0946 Frc consts -- 6.2949 6.3029 6.2669 IR Inten -- 57.3339 46.0784 28.8992 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.01 -0.07 0.23 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.07 -0.05 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.10 0.03 0.33 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.04 0.10 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.06 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.58 0.49 0.50 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.21 0.22 43 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 1 -0.04 -0.06 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 56 1 0.01 -0.04 0.05 -0.01 0.02 -0.02 -0.00 0.00 -0.00 57 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 62 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 69 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 71 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 74 6 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 75 6 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 -0.03 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 77 6 -0.03 -0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 78 1 0.23 0.24 -0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 0.14 -0.11 -0.29 0.00 -0.00 -0.00 0.00 -0.00 -0.00 80 1 -0.01 0.37 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 81 1 0.39 0.02 -0.18 0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 0.04 0.02 -0.10 -0.01 -0.00 0.02 -0.00 -0.00 0.00 83 1 -0.04 -0.09 -0.08 0.00 0.01 0.01 0.00 0.00 0.00 84 1 -0.01 0.07 0.09 -0.00 0.01 0.01 -0.00 0.00 0.00 85 1 0.20 0.00 0.10 0.02 0.00 0.01 0.00 0.00 0.00 86 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 87 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 88 1 0.00 0.00 -0.00 -0.05 -0.01 0.04 -0.00 -0.00 0.00 89 1 -0.01 0.01 -0.01 0.07 -0.11 0.16 0.00 -0.00 0.00 90 1 -0.00 0.01 0.00 0.04 -0.08 -0.04 0.00 -0.00 -0.00 91 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 92 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 93 1 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 95 6 -0.00 -0.00 0.00 -0.04 0.02 -0.08 -0.00 0.00 -0.00 96 1 0.00 0.00 0.00 0.38 0.29 0.31 0.00 0.00 0.00 97 1 -0.00 0.00 -0.01 0.24 -0.46 0.57 0.00 -0.00 0.00 98 1 0.00 0.00 -0.00 -0.09 -0.02 0.04 -0.00 -0.00 0.00 99 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 100 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 101 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 102 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 103 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 104 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.07 -0.05 0.16 105 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 106 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 107 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 108 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 109 1 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.08 -0.00 0.02 110 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.05 111 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.08 0.06 -0.01 322 323 324 A A A Frequencies -- 3118.0483 3122.1714 3123.5469 Red. masses -- 1.0950 1.0994 1.1033 Frc consts -- 6.2726 6.3145 6.3422 IR Inten -- 28.3736 44.1389 41.4435 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 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.20 -0.03 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.03 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.12 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.07 0.01 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.04 57 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 60 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 63 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 64 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 66 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 69 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 71 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 73 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.07 75 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 76 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 78 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 80 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 81 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 82 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.16 -0.10 0.45 83 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.25 0.53 0.45 84 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.16 0.19 85 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.12 86 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 87 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 88 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 98 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 99 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 100 6 0.04 0.04 0.01 -0.04 -0.03 -0.00 0.00 0.00 -0.00 101 1 -0.02 -0.09 -0.15 0.02 0.07 0.12 0.00 0.00 0.00 102 6 -0.03 0.01 -0.05 -0.03 0.01 -0.05 -0.00 -0.00 -0.00 103 1 0.06 0.08 0.03 0.06 0.09 0.04 0.00 0.00 0.00 104 1 0.26 -0.20 0.59 0.23 -0.18 0.54 0.00 -0.00 0.00 105 6 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 106 1 -0.14 -0.05 -0.09 0.19 0.06 0.13 -0.00 -0.00 -0.00 107 1 -0.02 -0.22 0.01 0.02 0.30 -0.02 -0.00 -0.00 0.00 108 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 109 1 0.04 0.00 -0.01 0.22 0.01 -0.07 0.00 0.00 -0.00 110 1 0.04 0.05 0.05 0.15 0.19 0.19 0.00 0.00 0.00 111 1 -0.49 -0.39 0.07 0.41 0.32 -0.06 -0.01 -0.00 0.00 325 326 327 A A A Frequencies -- 3128.0817 3137.5184 3139.9867 Red. masses -- 1.0954 1.0936 1.0930 Frc consts -- 6.3152 6.3428 6.3494 IR Inten -- 41.7070 16.8484 8.3871 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 3 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.01 0.02 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.01 10 1 -0.16 0.01 0.06 -0.00 -0.00 0.00 0.01 -0.00 -0.00 11 1 0.02 -0.28 0.87 0.00 -0.00 0.00 -0.00 0.03 -0.08 12 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.07 -0.05 -0.02 13 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.09 0.01 -0.10 14 1 0.08 0.06 0.03 -0.00 -0.00 -0.00 0.75 0.54 0.32 15 6 0.00 0.00 0.00 0.03 -0.08 -0.02 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.43 0.85 0.12 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 0.07 0.07 0.12 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 0.01 0.01 0.00 0.04 0.00 0.00 0.01 20 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 55 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 57 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 66 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 71 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.02 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 77 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 78 1 -0.13 -0.13 0.06 -0.00 -0.00 0.00 0.01 0.01 -0.01 79 1 -0.11 0.09 0.23 -0.00 0.00 0.00 0.02 -0.02 -0.04 80 1 0.00 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.04 -0.04 81 1 -0.07 -0.00 0.03 -0.00 0.00 0.00 0.10 0.00 -0.05 82 1 0.00 0.00 -0.01 -0.02 -0.02 0.07 -0.00 -0.00 0.00 83 1 -0.00 -0.00 -0.00 0.06 0.13 0.11 0.00 0.00 0.00 84 1 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.05 0.00 0.02 0.00 0.00 0.00 86 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 88 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 93 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 98 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 99 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 100 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 101 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 102 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 103 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 104 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 105 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 106 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 107 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 108 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 109 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 110 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 111 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 3 and mass 7.01600 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 6 and mass 12.00000 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 6 and mass 12.00000 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 1 and mass 1.00783 Atom 94 has atomic number 1 and mass 1.00783 Atom 95 has atomic number 6 and mass 12.00000 Atom 96 has atomic number 1 and mass 1.00783 Atom 97 has atomic number 1 and mass 1.00783 Atom 98 has atomic number 1 and mass 1.00783 Atom 99 has atomic number 8 and mass 15.99491 Atom 100 has atomic number 6 and mass 12.00000 Atom 101 has atomic number 1 and mass 1.00783 Atom 102 has atomic number 6 and mass 12.00000 Atom 103 has atomic number 1 and mass 1.00783 Atom 104 has atomic number 1 and mass 1.00783 Atom 105 has atomic number 6 and mass 12.00000 Atom 106 has atomic number 1 and mass 1.00783 Atom 107 has atomic number 1 and mass 1.00783 Atom 108 has atomic number 6 and mass 12.00000 Atom 109 has atomic number 1 and mass 1.00783 Atom 110 has atomic number 1 and mass 1.00783 Atom 111 has atomic number 1 and mass 1.00783 Molecular mass: 632.49921 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99996 0.00056 -0.00862 Y -0.00059 0.99999 -0.00353 Z 0.00862 0.00354 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00357 0.00331 0.00246 Rotational constants (GHZ): 0.07429 0.06905 0.05116 1 imaginary frequencies ignored. Zero-point vibrational energy 2602812.3 (Joules/Mol) 622.08706 (Kcal/Mol) Warning -- explicit consideration of 73 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.17 27.67 34.77 39.84 44.04 (Kelvin) 51.93 55.57 65.62 68.68 74.67 77.05 80.90 84.78 95.35 96.69 106.46 107.65 112.71 117.71 123.69 127.09 133.30 144.81 157.35 161.19 182.70 186.24 193.40 199.36 206.42 216.03 235.50 264.92 286.22 322.91 350.98 358.93 367.90 384.85 394.88 399.03 400.82 409.80 446.18 451.38 457.29 461.22 464.01 479.71 494.53 501.26 514.66 537.08 538.04 560.72 580.33 590.95 594.08 594.92 604.04 635.61 639.67 642.90 645.03 650.22 682.60 685.11 724.95 776.68 811.81 844.49 854.66 867.03 898.79 911.09 937.33 946.23 947.95 948.89 951.10 983.34 993.53 994.28 1005.64 1056.34 1063.89 1112.50 1126.88 1151.75 1156.15 1174.37 1179.65 1179.98 1186.35 1193.11 1195.83 1253.06 1255.27 1261.02 1263.53 1290.14 1291.50 1296.11 1296.75 1297.58 1303.37 1304.63 1310.35 1313.21 1317.73 1326.30 1327.05 1339.46 1340.14 1341.53 1343.32 1344.35 1346.19 1347.91 1352.57 1362.86 1368.17 1377.72 1394.55 1395.88 1399.57 1404.51 1406.41 1424.28 1425.96 1426.15 1433.98 1440.09 1490.10 1502.27 1504.11 1506.70 1512.68 1512.79 1513.26 1513.49 1513.85 1516.68 1525.50 1530.80 1537.34 1549.25 1557.29 1596.69 1604.57 1610.11 1615.27 1617.62 1617.76 1624.87 1625.32 1633.07 1635.19 1644.66 1659.19 1662.46 1675.66 1675.95 1677.39 1720.37 1725.14 1727.59 1735.97 1743.19 1746.21 1752.12 1761.46 1762.44 1762.65 1767.12 1782.60 1795.67 1796.11 1809.35 1830.49 1839.14 1844.80 1846.34 1848.99 1849.26 1855.31 1863.73 1883.25 1884.37 1887.80 1890.70 1893.14 1895.78 1898.02 1905.16 1906.96 1910.78 1914.69 1918.55 1926.62 1928.25 1929.64 1936.96 1938.66 1940.14 1942.28 1954.77 1955.00 1963.83 1967.66 1973.56 1976.00 1984.69 1984.87 1986.47 1989.60 2006.96 2008.35 2009.30 2009.89 2013.29 2013.69 2014.74 2015.31 2017.35 2018.94 2023.23 2034.79 2049.55 2110.74 2122.88 2130.70 2132.34 2132.86 2133.75 2133.77 2135.31 2141.81 2143.26 2143.84 2145.07 2147.87 2148.74 2149.42 2150.38 2152.16 2152.30 2153.16 2158.75 2161.20 2162.69 2165.82 2171.98 2174.52 2178.41 2181.98 2186.71 2189.07 2200.38 2207.35 2270.90 3330.34 4100.39 4283.02 4299.30 4301.98 4323.73 4323.84 4324.51 4325.24 4326.18 4326.31 4329.13 4331.79 4334.37 4342.84 4345.96 4347.55 4352.48 4353.15 4353.33 4358.66 4360.40 4362.96 4367.21 4369.15 4371.80 4372.27 4378.80 4379.31 4381.66 4381.88 4387.19 4395.91 4396.50 4400.22 4402.52 4403.32 4406.19 4409.72 4410.39 4411.85 4415.25 4415.53 4417.15 4419.78 4451.33 4454.31 4454.66 4454.79 4458.46 4465.08 4465.31 4467.79 4474.47 4474.57 4474.94 4476.63 4482.81 4485.04 4486.18 4492.11 4494.09 4500.61 4514.19 4517.74 Zero-point correction= 0.991359 (Hartree/Particle) Thermal correction to Energy= 1.039140 Thermal correction to Enthalpy= 1.040084 Thermal correction to Gibbs Free Energy= 0.905917 Sum of electronic and zero-point Energies= -1947.085809 Sum of electronic and thermal Energies= -1947.038028 Sum of electronic and thermal Enthalpies= -1947.037084 Sum of electronic and thermal Free Energies= -1947.171251 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 652.070 185.454 282.378 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.216 Rotational 0.889 2.981 38.346 Vibrational 650.292 179.492 198.815 Vibration 1 0.593 1.987 7.905 Vibration 2 0.593 1.986 6.712 Vibration 3 0.593 1.985 6.259 Vibration 4 0.593 1.984 5.988 Vibration 5 0.594 1.984 5.790 Vibration 6 0.594 1.982 5.463 Vibration 7 0.594 1.981 5.329 Vibration 8 0.595 1.979 4.999 Vibration 9 0.595 1.978 4.909 Vibration 10 0.596 1.977 4.744 Vibration 11 0.596 1.976 4.682 Vibration 12 0.596 1.975 4.585 Vibration 13 0.596 1.974 4.493 Vibration 14 0.598 1.970 4.261 Vibration 15 0.598 1.970 4.234 Vibration 16 0.599 1.966 4.044 Vibration 17 0.599 1.966 4.022 Vibration 18 0.600 1.964 3.932 Vibration 19 0.600 1.962 3.847 Vibration 20 0.601 1.959 3.750 Vibration 21 0.601 1.957 3.697 Vibration 22 0.602 1.954 3.603 Vibration 23 0.604 1.949 3.442 Vibration 24 0.606 1.942 3.280 Vibration 25 0.607 1.940 3.233 Vibration 26 0.611 1.926 2.991 Vibration 27 0.612 1.924 2.954 Vibration 28 0.613 1.919 2.882 Vibration 29 0.614 1.915 2.824 Vibration 30 0.616 1.910 2.757 Vibration 31 0.618 1.902 2.670 Vibration 32 0.623 1.887 2.507 Vibration 33 0.631 1.861 2.286 Vibration 34 0.637 1.841 2.143 Vibration 35 0.649 1.804 1.923 Vibration 36 0.659 1.773 1.774 Vibration 37 0.662 1.764 1.734 Vibration 38 0.666 1.753 1.691 Vibration 39 0.673 1.733 1.612 Vibration 40 0.677 1.721 1.568 Vibration 41 0.678 1.715 1.550 Vibration 42 0.679 1.713 1.542 Vibration 43 0.683 1.702 1.505 Vibration 44 0.699 1.654 1.362 Vibration 45 0.702 1.647 1.343 Vibration 46 0.704 1.640 1.321 Vibration 47 0.706 1.634 1.307 Vibration 48 0.708 1.630 1.297 Vibration 49 0.715 1.609 1.243 Vibration 50 0.722 1.588 1.195 Vibration 51 0.726 1.579 1.173 Vibration 52 0.733 1.559 1.132 Vibration 53 0.745 1.527 1.066 Vibration 54 0.745 1.526 1.064 Vibration 55 0.758 1.492 1.001 Vibration 56 0.769 1.463 0.950 Vibration 57 0.775 1.447 0.924 Vibration 58 0.777 1.442 0.916 Vibration 59 0.777 1.441 0.914 Vibration 60 0.783 1.427 0.893 Vibration 61 0.802 1.379 0.821 Vibration 62 0.804 1.373 0.812 Vibration 63 0.806 1.368 0.805 Vibration 64 0.807 1.365 0.801 Vibration 65 0.811 1.357 0.790 Vibration 66 0.831 1.307 0.725 Vibration 67 0.833 1.303 0.720 Vibration 68 0.859 1.241 0.649 Vibration 69 0.895 1.162 0.566 Vibration 70 0.920 1.109 0.515 Vibration 71 0.944 1.060 0.473 Vibration 72 0.952 1.045 0.460 Vibration 73 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot -416.692540 -959.470032 Total V=0 39.300466 90.492667 Vib (Bot) -433.217528 -997.520222 Vib (Bot) 1 0.196469D+02 1.293295 2.977922 Vib (Bot) 2 0.107728D+02 1.032328 2.377024 Vib (Bot) 3 0.857101D+01 0.933032 2.148386 Vib (Bot) 4 0.747833D+01 0.873805 2.012010 Vib (Bot) 5 0.676376D+01 0.830188 1.911579 Vib (Bot) 6 0.573382D+01 0.758444 1.746382 Vib (Bot) 7 0.535778D+01 0.728985 1.678550 Vib (Bot) 8 0.453425D+01 0.656506 1.511661 Vib (Bot) 9 0.433127D+01 0.636615 1.465860 Vib (Bot) 10 0.398265D+01 0.600172 1.381947 Vib (Bot) 11 0.385888D+01 0.586461 1.350377 Vib (Bot) 12 0.367408D+01 0.565149 1.301303 Vib (Bot) 13 0.350480D+01 0.544663 1.254133 Vib (Bot) 14 0.311366D+01 0.493272 1.135800 Vib (Bot) 15 0.307025D+01 0.487174 1.121759 Vib (Bot) 16 0.278578D+01 0.444947 1.024529 Vib (Bot) 17 0.275468D+01 0.440071 1.013301 Vib (Bot) 18 0.262960D+01 0.419889 0.966831 Vib (Bot) 19 0.251659D+01 0.400813 0.922906 Vib (Bot) 20 0.239323D+01 0.378984 0.872642 Vib (Bot) 21 0.232839D+01 0.367057 0.845179 Vib (Bot) 22 0.221813D+01 0.345986 0.796663 Vib (Bot) 23 0.203888D+01 0.309391 0.712399 Vib (Bot) 24 0.187298D+01 0.272532 0.627529 Vib (Bot) 25 0.182734D+01 0.261819 0.602860 Vib (Bot) 26 0.160662D+01 0.205912 0.474130 Vib (Bot) 27 0.157513D+01 0.197317 0.454340 Vib (Bot) 28 0.151489D+01 0.180380 0.415341 Vib (Bot) 29 0.146807D+01 0.166747 0.383949 Vib (Bot) 30 0.141593D+01 0.151042 0.347788 Vib (Bot) 31 0.135038D+01 0.130456 0.300386 Vib (Bot) 32 0.123372D+01 0.091218 0.210037 Vib (Bot) 33 0.108926D+01 0.037130 0.085495 Vib (Bot) 34 0.100272D+01 0.001179 0.002714 Vib (Bot) 35 0.879700D+00 -0.055665 -0.128174 Vib (Bot) 36 0.802344D+00 -0.095640 -0.220218 Vib (Bot) 37 0.782552D+00 -0.106487 -0.245195 Vib (Bot) 38 0.761185D+00 -0.118510 -0.272879 Vib (Bot) 39 0.723441D+00 -0.140597 -0.323737 Vib (Bot) 40 0.702552D+00 -0.153321 -0.353036 Vib (Bot) 41 0.694214D+00 -0.158507 -0.364975 Vib (Bot) 42 0.690647D+00 -0.160744 -0.370126 Vib (Bot) 43 0.673283D+00 -0.171802 -0.395590 Vib (Bot) 44 0.609712D+00 -0.214875 -0.494768 Vib (Bot) 45 0.601419D+00 -0.220823 -0.508463 Vib (Bot) 46 0.592220D+00 -0.227517 -0.523878 Vib (Bot) 47 0.586209D+00 -0.231948 -0.534080 Vib (Bot) 48 0.582004D+00 -0.235074 -0.541278 Vib (Bot) 49 0.559219D+00 -0.252418 -0.581215 Vib (Bot) 50 0.538953D+00 -0.268449 -0.618127 Vib (Bot) 51 0.530122D+00 -0.275624 -0.634648 Vib (Bot) 52 0.513181D+00 -0.289729 -0.667126 Vib (Bot) 53 0.486612D+00 -0.312818 -0.720289 Vib (Bot) 54 0.485528D+00 -0.313786 -0.722518 Vib (Bot) 55 0.460761D+00 -0.336525 -0.774876 Vib (Bot) 56 0.440801D+00 -0.355757 -0.819161 Vib (Bot) 57 0.430514D+00 -0.366012 -0.842774 Vib (Bot) 58 0.427551D+00 -0.369013 -0.849683 Vib (Bot) 59 0.426755D+00 -0.369821 -0.851545 Vib (Bot) 60 0.418297D+00 -0.378515 -0.871563 Vib (Bot) 61 0.390760D+00 -0.408090 -0.939662 Vib (Bot) 62 0.387402D+00 -0.411839 -0.948293 Vib (Bot) 63 0.384763D+00 -0.414807 -0.955128 Vib (Bot) 64 0.383030D+00 -0.416767 -0.959641 Vib (Bot) 65 0.378868D+00 -0.421512 -0.970567 Vib (Bot) 66 0.354202D+00 -0.450749 -1.037887 Vib (Bot) 67 0.352378D+00 -0.452992 -1.043052 Vib (Bot) 68 0.325060D+00 -0.488036 -1.123745 Vib (Bot) 69 0.293548D+00 -0.532322 -1.225716 Vib (Bot) 70 0.274317D+00 -0.561748 -1.293472 Vib (Bot) 71 0.257805D+00 -0.588708 -1.355550 Vib (Bot) 72 0.252915D+00 -0.597025 -1.374700 Vib (Bot) 73 0.247117D+00 -0.607097 -1.397893 Vib (V=0) 22.775479 52.442478 Vib (V=0) 1 0.201533D+02 1.304346 3.003368 Vib (V=0) 2 0.112844D+02 1.052478 2.423420 Vib (V=0) 3 0.908558D+01 0.958353 2.206689 Vib (V=0) 4 0.799503D+01 0.902820 2.078820 Vib (V=0) 5 0.728221D+01 0.862263 1.985435 Vib (V=0) 6 0.625558D+01 0.796267 1.833474 Vib (V=0) 7 0.588106D+01 0.769456 1.771737 Vib (V=0) 8 0.506174D+01 0.704300 1.621710 Vib (V=0) 9 0.486003D+01 0.686639 1.581045 Vib (V=0) 10 0.451391D+01 0.654553 1.507164 Vib (V=0) 11 0.439114D+01 0.642577 1.479588 Vib (V=0) 12 0.420795D+01 0.624070 1.436975 Vib (V=0) 13 0.404029D+01 0.606412 1.396315 Vib (V=0) 14 0.365355D+01 0.562715 1.295700 Vib (V=0) 15 0.361070D+01 0.557591 1.283901 Vib (V=0) 16 0.333030D+01 0.522483 1.203062 Vib (V=0) 17 0.329969D+01 0.518473 1.193829 Vib (V=0) 18 0.317671D+01 0.501978 1.155847 Vib (V=0) 19 0.306578D+01 0.486541 1.120303 Vib (V=0) 20 0.294490D+01 0.469070 1.080074 Vib (V=0) 21 0.288147D+01 0.459615 1.058302 Vib (V=0) 22 0.277378D+01 0.443072 1.020212 Vib (V=0) 23 0.259929D+01 0.414855 0.955238 Vib (V=0) 24 0.243857D+01 0.387135 0.891411 Vib (V=0) 25 0.239451D+01 0.379216 0.873178 Vib (V=0) 26 0.218262D+01 0.338978 0.780526 Vib (V=0) 27 0.215259D+01 0.332961 0.766671 Vib (V=0) 28 0.209527D+01 0.321240 0.739682 Vib (V=0) 29 0.205088D+01 0.311940 0.718269 Vib (V=0) 30 0.200162D+01 0.301382 0.693957 Vib (V=0) 31 0.193997D+01 0.287796 0.662675 Vib (V=0) 32 0.183119D+01 0.262734 0.604967 Vib (V=0) 33 0.169853D+01 0.230074 0.529765 Vib (V=0) 34 0.162047D+01 0.209640 0.482713 Vib (V=0) 35 0.151187D+01 0.179513 0.413344 Vib (V=0) 36 0.144539D+01 0.159984 0.368377 Vib (V=0) 37 0.142865D+01 0.154925 0.356729 Vib (V=0) 38 0.141072D+01 0.149439 0.344097 Vib (V=0) 39 0.137941D+01 0.139694 0.321658 Vib (V=0) 40 0.136231D+01 0.134276 0.309182 Vib (V=0) 41 0.135553D+01 0.132109 0.304193 Vib (V=0) 42 0.135264D+01 0.131182 0.302058 Vib (V=0) 43 0.133864D+01 0.126662 0.291651 Vib (V=0) 44 0.128851D+01 0.110088 0.253487 Vib (V=0) 45 0.128212D+01 0.107927 0.248512 Vib (V=0) 46 0.127506D+01 0.105532 0.242996 Vib (V=0) 47 0.127048D+01 0.103968 0.239395 Vib (V=0) 48 0.126729D+01 0.102875 0.236878 Vib (V=0) 49 0.125015D+01 0.096962 0.223264 Vib (V=0) 50 0.123517D+01 0.091726 0.211206 Vib (V=0) 51 0.122872D+01 0.089452 0.205971 Vib (V=0) 52 0.121649D+01 0.085108 0.195968 Vib (V=0) 53 0.119770D+01 0.078349 0.180406 Vib (V=0) 54 0.119695D+01 0.078076 0.179776 Vib (V=0) 55 0.117993D+01 0.071855 0.165452 Vib (V=0) 56 0.116656D+01 0.066908 0.154061 Vib (V=0) 57 0.115981D+01 0.064385 0.148252 Vib (V=0) 58 0.115787D+01 0.063662 0.146586 Vib (V=0) 59 0.115736D+01 0.063468 0.146140 Vib (V=0) 60 0.115190D+01 0.061415 0.141412 Vib (V=0) 61 0.113458D+01 0.054836 0.126264 Vib (V=0) 62 0.113252D+01 0.054045 0.124444 Vib (V=0) 63 0.113091D+01 0.053427 0.123019 Vib (V=0) 64 0.112985D+01 0.053021 0.122086 Vib (V=0) 65 0.112733D+01 0.052050 0.119851 Vib (V=0) 66 0.111275D+01 0.046397 0.106832 Vib (V=0) 67 0.111169D+01 0.045985 0.105885 Vib (V=0) 68 0.109638D+01 0.039959 0.092010 Vib (V=0) 69 0.107980D+01 0.033344 0.076778 Vib (V=0) 70 0.107031D+01 0.029508 0.067945 Vib (V=0) 71 0.106255D+01 0.026350 0.060673 Vib (V=0) 72 0.106033D+01 0.025440 0.058577 Vib (V=0) 73 0.105773D+01 0.024376 0.056129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.625236D+09 8.796044 20.253639 Rotational 0.535727D+08 7.728943 17.796550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000547 0.000001607 -0.000000434 2 1 0.000000127 -0.000000386 -0.000000865 3 8 -0.000000754 -0.000002361 0.000000486 4 3 0.000005186 0.000000906 0.000002803 5 8 -0.000000408 0.000001127 -0.000003226 6 6 -0.000001232 -0.000002843 0.000002839 7 8 0.000001577 -0.000003100 0.000003713 8 8 -0.000001410 0.000002121 0.000000315 9 6 -0.000000631 0.000002149 -0.000001900 10 1 -0.000000334 0.000000070 -0.000000540 11 1 -0.000000952 -0.000000287 -0.000000856 12 6 -0.000003705 0.000000855 -0.000002112 13 1 0.000000703 0.000000398 -0.000000710 14 1 0.000001254 0.000001245 -0.000000150 15 6 -0.000000408 -0.000001185 0.000000662 16 1 -0.000000338 -0.000000438 -0.000000490 17 1 -0.000000486 0.000000128 -0.000000135 18 6 -0.000001623 -0.000000479 -0.000000478 19 1 0.000003128 -0.000000005 0.000001319 20 1 -0.000000632 -0.000000282 -0.000000260 21 6 -0.000000403 -0.000000248 -0.000000359 22 6 0.000000438 0.000000573 0.000000504 23 6 -0.000000852 -0.000000073 0.000000200 24 1 0.000000093 0.000000138 0.000000091 25 1 -0.000000655 -0.000000542 -0.000000225 26 6 0.000000061 0.000000257 0.000000148 27 6 0.000000528 -0.000000253 -0.000000867 28 1 -0.000000162 0.000000136 -0.000000074 29 6 -0.000000453 -0.000000205 -0.000000060 30 1 0.000000278 0.000000179 0.000000162 31 1 0.000000241 0.000000087 -0.000000240 32 6 -0.000000506 -0.000000365 -0.000000326 33 1 0.000000347 0.000000174 0.000000182 34 1 0.000000528 0.000000132 0.000000347 35 6 0.000000244 -0.000000382 -0.000000335 36 1 0.000000543 0.000000222 -0.000000071 37 6 0.000000744 0.000000115 0.000000269 38 1 0.000000341 0.000000106 -0.000000303 39 1 0.000000610 -0.000000072 -0.000000262 40 6 0.000000410 0.000000699 -0.000000434 41 1 -0.000000449 -0.000000180 -0.000000079 42 1 0.000000494 -0.000000066 -0.000000430 43 6 -0.000000599 0.000000388 -0.000001018 44 1 -0.000000178 -0.000000526 -0.000000288 45 1 0.000000506 -0.000000233 -0.000000431 46 6 0.000000717 -0.000000283 -0.000000867 47 1 0.000000346 0.000000165 -0.000000377 48 6 0.000000040 0.000000450 -0.000000414 49 1 0.000001452 0.000000321 -0.000000521 50 1 0.000000519 -0.000000134 0.000000461 51 6 0.000000402 0.000000137 0.000000432 52 1 0.000000412 0.000000083 0.000000667 53 6 -0.000000526 0.000000652 -0.000000970 54 6 0.000001618 -0.000000190 0.000003007 55 1 -0.000001412 -0.000001108 -0.000001879 56 1 -0.000000114 0.000000006 0.000000403 57 6 0.000000559 0.000000044 0.000000331 58 1 0.000000268 -0.000000014 0.000000678 59 1 -0.000000018 -0.000000393 0.000000718 60 6 0.000000448 0.000000175 0.000000693 61 1 -0.000000170 0.000000169 0.000000650 62 6 -0.000000216 0.000000509 -0.000000300 63 1 -0.000000065 -0.000000262 0.000000367 64 1 -0.000000116 -0.000000062 0.000000734 65 6 0.000000317 -0.000000210 0.000000761 66 1 0.000000459 0.000000079 0.000000416 67 1 0.000000377 -0.000000030 0.000000846 68 6 0.000000537 0.000000359 0.000000328 69 1 0.000000556 -0.000000005 0.000000339 70 1 0.000000043 -0.000000067 0.000000237 71 6 0.000000554 -0.000000527 0.000001730 72 1 0.000000295 0.000000139 0.000000762 73 1 0.000000303 -0.000000655 -0.000000034 74 6 -0.000000718 0.000001105 -0.000000799 75 6 -0.000000876 0.000000516 0.000000535 76 6 0.000000551 -0.000001262 -0.000000328 77 6 0.000000912 0.000001251 0.000000519 78 1 0.000000447 0.000000264 0.000000560 79 1 0.000000394 -0.000000470 -0.000000502 80 1 0.000000551 -0.000000030 -0.000000311 81 1 -0.000000254 -0.000000312 -0.000000348 82 1 -0.000000445 -0.000000088 0.000000288 83 1 -0.000001277 -0.000000220 -0.000000262 84 1 -0.000000121 -0.000000082 0.000000130 85 1 -0.000000195 0.000000041 -0.000000028 86 6 -0.000000643 0.000000196 0.000000408 87 6 -0.000000584 -0.000000479 0.000000554 88 1 -0.000000174 0.000000027 0.000000753 89 1 -0.000000089 0.000000204 0.000000778 90 1 -0.000000215 0.000000110 0.000000478 91 6 -0.000000013 -0.000000342 0.000000525 92 1 -0.000000803 -0.000000104 0.000000390 93 1 -0.000000684 0.000000267 0.000000123 94 1 -0.000000657 -0.000000044 0.000000269 95 6 -0.000000680 -0.000000097 0.000000893 96 1 -0.000000591 -0.000000103 0.000000365 97 1 -0.000000314 -0.000000042 0.000000625 98 1 -0.000000584 -0.000000121 0.000000523 99 8 -0.000002199 -0.000004980 0.000001654 100 6 -0.000001339 0.000001692 -0.000002519 101 1 -0.000000064 -0.000001036 -0.000001318 102 6 0.000000322 0.000002732 -0.000003033 103 1 0.000000628 0.000000310 -0.000000248 104 1 0.000000720 0.000000953 -0.000001450 105 6 0.000001687 0.000001147 -0.000000341 106 1 -0.000000430 -0.000001045 -0.000000492 107 1 0.000001599 0.000000474 -0.000001201 108 6 -0.000002436 -0.000001662 0.000000344 109 1 0.000000143 -0.000000073 -0.000000798 110 1 0.000001170 0.000000635 -0.000001141 111 1 -0.000002082 0.000002017 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005186 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.09177 0.00002 0.00005 0.00008 0.00011 Eigenvalues --- 0.00012 0.00018 0.00020 0.00027 0.00029 Eigenvalues --- 0.00033 0.00039 0.00041 0.00045 0.00052 Eigenvalues --- 0.00055 0.00061 0.00077 0.00087 0.00100 Eigenvalues --- 0.00105 0.00129 0.00138 0.00146 0.00171 Eigenvalues --- 0.00195 0.00207 0.00218 0.00231 0.00234 Eigenvalues --- 0.00279 0.00304 0.00349 0.00351 0.00358 Eigenvalues --- 0.00368 0.00467 0.00617 0.00649 0.00703 Eigenvalues --- 0.00731 0.00762 0.00823 0.00897 0.00940 Eigenvalues --- 0.00994 0.01062 0.01076 0.01103 0.01129 Eigenvalues --- 0.01166 0.01171 0.01200 0.01212 0.01297 Eigenvalues --- 0.01517 0.01800 0.02328 0.02334 0.02497 Eigenvalues --- 0.02526 0.02545 0.02558 0.02575 0.02606 Eigenvalues --- 0.02722 0.03056 0.03295 0.03386 0.03428 Eigenvalues --- 0.03476 0.03802 0.03979 0.03988 0.03996 Eigenvalues --- 0.04290 0.04593 0.04614 0.04657 0.04663 Eigenvalues --- 0.04666 0.04673 0.04693 0.04729 0.04754 Eigenvalues --- 0.04792 0.04802 0.04804 0.04804 0.04813 Eigenvalues --- 0.04815 0.04856 0.04869 0.04892 0.04909 Eigenvalues --- 0.04924 0.04936 0.04944 0.04983 0.05126 Eigenvalues --- 0.05134 0.05148 0.05152 0.05183 0.05209 Eigenvalues --- 0.05225 0.05257 0.05379 0.05396 0.05416 Eigenvalues --- 0.05457 0.05493 0.05658 0.05859 0.05921 Eigenvalues --- 0.05956 0.05964 0.06075 0.06112 0.06157 Eigenvalues --- 0.06167 0.06229 0.06255 0.06266 0.06301 Eigenvalues --- 0.06470 0.06543 0.06567 0.06580 0.06833 Eigenvalues --- 0.06893 0.06971 0.07149 0.07486 0.07554 Eigenvalues --- 0.07572 0.08025 0.08221 0.08281 0.08334 Eigenvalues --- 0.08415 0.08437 0.08566 0.08754 0.08872 Eigenvalues --- 0.08952 0.08987 0.09041 0.09086 0.09312 Eigenvalues --- 0.09564 0.09640 0.09661 0.09696 0.09734 Eigenvalues --- 0.09762 0.09796 0.09809 0.09911 0.09922 Eigenvalues --- 0.10341 0.10700 0.10794 0.10864 0.10904 Eigenvalues --- 0.11586 0.12636 0.12715 0.12949 0.13063 Eigenvalues --- 0.13201 0.13253 0.13375 0.13395 0.13527 Eigenvalues --- 0.13735 0.14414 0.14476 0.14518 0.14562 Eigenvalues --- 0.15040 0.15619 0.15774 0.15881 0.16515 Eigenvalues --- 0.16681 0.17178 0.17327 0.17495 0.17568 Eigenvalues --- 0.17628 0.17701 0.17821 0.17858 0.17872 Eigenvalues --- 0.17893 0.17909 0.19351 0.19440 0.19587 Eigenvalues --- 0.19826 0.20512 0.20532 0.20604 0.21173 Eigenvalues --- 0.22159 0.23730 0.24009 0.24034 0.24236 Eigenvalues --- 0.24675 0.25168 0.25605 0.26326 0.27224 Eigenvalues --- 0.27454 0.27824 0.28075 0.28165 0.30151 Eigenvalues --- 0.32098 0.33380 0.34382 0.34478 0.35534 Eigenvalues --- 0.35781 0.36193 0.36593 0.38275 0.40874 Eigenvalues --- 0.40928 0.42321 0.42891 0.43933 0.44007 Eigenvalues --- 0.44157 0.44614 0.44827 0.45297 0.46896 Eigenvalues --- 0.50375 0.51416 0.51635 0.52044 0.52208 Eigenvalues --- 0.52275 0.52974 0.54259 0.54916 0.55774 Eigenvalues --- 0.56188 0.58664 0.59081 0.60393 0.61092 Eigenvalues --- 0.61307 0.61410 0.62011 0.62132 0.62784 Eigenvalues --- 0.67103 0.67390 0.67611 0.69272 0.69674 Eigenvalues --- 0.69913 0.70032 0.73513 0.73845 0.74145 Eigenvalues --- 0.74224 0.74427 0.74905 0.75003 0.75722 Eigenvalues --- 0.75762 0.75864 0.75986 0.76886 0.76987 Eigenvalues --- 0.77156 0.77258 0.77442 0.77599 0.78148 Eigenvalues --- 0.79389 0.80332 0.80554 0.80664 0.81074 Eigenvalues --- 0.81159 0.81298 0.81536 0.81617 0.81714 Eigenvalues --- 0.81791 0.81988 0.82173 0.82652 0.82942 Eigenvalues --- 0.83686 0.83798 0.83957 0.84055 0.84925 Eigenvalues --- 0.85327 0.85541 0.85837 0.86019 0.86108 Eigenvalues --- 0.88583 0.88868 0.88995 0.89025 0.89066 Eigenvalues --- 0.89210 0.89925 0.90200 0.90682 0.90824 Eigenvalues --- 0.92730 0.93189 0.93509 0.94024 0.98754 Eigenvalues --- 1.12712 2.43161 Eigenvalue 1 is -9.18D-02 should be greater than 0.000000 Eigenvector: Z2 Y2 Y6 Z1 Z6 1 0.50495 0.48767 -0.37580 -0.32999 -0.27975 X2 X1 Y1 Z4 Y4 1 -0.23193 0.20459 -0.17411 0.09955 0.08469 Angle between quadratic step and forces= 86.45 degrees. Linear search not attempted -- first point. B after Tr= -0.000006 -0.000003 0.000013 Rot= 1.000000 0.000002 -0.000003 0.000002 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.28010 0.00000 0.00000 0.00016 0.00017 -0.27994 Y1 2.30488 0.00000 0.00000 -0.00011 -0.00011 2.30476 Z1 0.67272 -0.00000 0.00000 0.00022 0.00023 0.67295 X2 0.92045 0.00000 0.00000 -0.00030 -0.00032 0.92014 Y2 1.17244 -0.00000 0.00000 0.00002 0.00001 1.17245 Z2 -1.27227 -0.00000 0.00000 -0.00019 -0.00018 -1.27245 X3 -1.70042 -0.00000 0.00000 0.00006 0.00007 -1.70035 Y3 0.61315 -0.00000 0.00000 -0.00008 -0.00007 0.61308 Z3 1.66684 0.00000 0.00000 0.00014 0.00017 1.66701 X4 -3.00973 0.00001 0.00000 0.00026 0.00025 -3.00949 Y4 -2.62391 0.00000 0.00000 -0.00019 -0.00018 -2.62409 Z4 0.50399 0.00000 0.00000 0.00053 0.00057 0.50456 X5 -0.42624 -0.00000 0.00000 -0.00061 -0.00064 -0.42688 Y5 -2.49761 0.00000 0.00000 0.00013 0.00012 -2.49749 Z5 -2.06865 -0.00000 0.00000 -0.00026 -0.00024 -2.06889 X6 1.12760 -0.00000 0.00000 -0.00068 -0.00070 1.12689 Y6 -0.85334 -0.00000 0.00000 0.00014 0.00012 -0.85322 Z6 -2.87829 0.00000 0.00000 -0.00038 -0.00037 -2.87866 X7 -4.44142 0.00000 0.00000 0.00153 0.00150 -4.43992 Y7 -6.06891 -0.00000 0.00000 -0.00136 -0.00135 -6.07026 Z7 -1.21860 0.00000 0.00000 0.00205 0.00211 -1.21649 X8 -2.14134 -0.00000 0.00000 -0.00073 -0.00073 -2.14207 Y8 -4.66648 0.00000 0.00000 0.00102 0.00104 -4.66544 Z8 3.76621 0.00000 0.00000 0.00146 0.00150 3.76771 X9 -5.93629 -0.00000 0.00000 0.00089 0.00086 -5.93543 Y9 -7.86308 0.00000 0.00000 -0.00080 -0.00078 -7.86386 Z9 0.14295 -0.00000 0.00000 0.00195 0.00203 0.14498 X10 -7.85572 -0.00000 0.00000 0.00155 0.00152 -7.85421 Y10 -7.87802 0.00000 0.00000 -0.00188 -0.00186 -7.87988 Z10 -0.62650 -0.00000 0.00000 0.00027 0.00036 -0.62614 X11 -6.00201 -0.00000 0.00000 -0.00098 -0.00100 -6.00301 Y11 -7.23576 -0.00000 0.00000 0.00045 0.00048 -7.23528 Z11 2.09582 -0.00000 0.00000 0.00148 0.00156 2.09738 X12 -3.35284 -0.00000 0.00000 0.00192 0.00186 -3.35098 Y12 -7.37746 0.00000 0.00000 -0.00219 -0.00219 -7.37965 Z12 -3.31329 -0.00000 0.00000 0.00280 0.00286 -3.31043 X13 -4.76481 0.00000 0.00000 0.00221 0.00214 -4.76267 Y13 -7.57438 0.00000 0.00000 -0.00273 -0.00273 -7.57711 Z13 -4.81862 -0.00000 0.00000 0.00260 0.00267 -4.81596 X14 -1.78396 0.00000 0.00000 0.00205 0.00200 -1.78197 Y14 -6.23810 0.00000 0.00000 -0.00247 -0.00248 -6.24058 Z14 -3.98172 -0.00000 0.00000 0.00262 0.00267 -3.97906 X15 -1.68111 -0.00000 0.00000 -0.00233 -0.00231 -1.68342 Y15 -3.24101 -0.00000 0.00000 0.00178 0.00181 -3.23920 Z15 6.02774 0.00000 0.00000 0.00128 0.00131 6.02906 X16 -2.58694 -0.00000 0.00000 -0.00383 -0.00380 -2.59074 Y16 -1.41559 -0.00000 0.00000 0.00099 0.00101 -1.41458 Z16 5.79390 -0.00000 0.00000 0.00080 0.00083 5.79473 X17 -2.49976 -0.00000 0.00000 -0.00182 -0.00179 -2.50155 Y17 -4.23590 0.00000 0.00000 0.00140 0.00143 -4.23446 Z17 7.64938 -0.00000 0.00000 0.00131 0.00136 7.65073 X18 -0.09399 -0.00000 0.00000 0.00042 0.00041 -0.09358 Y18 -6.42866 -0.00000 0.00000 0.00211 0.00211 -6.42654 Z18 3.39794 -0.00000 0.00000 0.00273 0.00276 3.40071 X19 0.50265 0.00000 0.00000 0.00039 0.00037 0.50302 Y19 -6.25440 -0.00000 0.00000 0.00114 0.00114 -6.25326 Z19 1.43847 0.00000 0.00000 0.00264 0.00267 1.44114 X20 -0.78714 -0.00000 0.00000 0.00167 0.00165 -0.78548 Y20 -8.34463 -0.00000 0.00000 0.00186 0.00187 -8.34276 Z20 3.71625 -0.00000 0.00000 0.00400 0.00405 3.72030 X21 1.92490 -0.00000 0.00000 0.00052 0.00054 1.92544 Y21 3.08752 -0.00000 0.00000 -0.00070 -0.00071 3.08681 Z21 2.17190 -0.00000 0.00000 0.00000 -0.00001 2.17190 X22 3.68850 0.00000 0.00000 0.00079 0.00082 3.68932 Y22 3.68204 0.00000 0.00000 -0.00120 -0.00121 3.68083 Z22 3.48256 0.00000 0.00000 -0.00014 -0.00016 3.48241 X23 -2.77988 -0.00000 0.00000 0.00038 0.00041 -2.77947 Y23 6.29239 -0.00000 0.00000 -0.00021 -0.00020 6.29219 Z23 1.22282 0.00000 0.00000 0.00147 0.00148 1.22430 X24 -1.31180 0.00000 0.00000 0.00047 0.00051 -1.31130 Y24 7.03034 0.00000 0.00000 -0.00061 -0.00060 7.02973 Z24 2.47227 0.00000 0.00000 0.00160 0.00160 2.47388 X25 -4.09454 -0.00000 0.00000 0.00042 0.00045 -4.09409 Y25 5.21136 -0.00000 0.00000 -0.00053 -0.00051 5.21085 Z25 2.38845 -0.00000 0.00000 0.00121 0.00124 2.38968 X26 -1.57426 0.00000 0.00000 0.00025 0.00025 -1.57401 Y26 4.51633 0.00000 0.00000 0.00035 0.00035 4.51668 Z26 -0.75399 0.00000 0.00000 0.00087 0.00088 -0.75310 X27 -4.16245 0.00000 0.00000 0.00035 0.00038 -4.16207 Y27 8.47676 -0.00000 0.00000 0.00019 0.00020 8.47697 Z27 -0.08701 -0.00000 0.00000 0.00219 0.00220 -0.08481 X28 -4.99573 -0.00000 0.00000 0.00044 0.00048 -4.99525 Y28 9.71177 0.00000 0.00000 -0.00022 -0.00020 9.71157 Z28 1.34356 -0.00000 0.00000 0.00259 0.00261 1.34617 X29 -2.27616 -0.00000 0.00000 0.00031 0.00033 -2.27584 Y29 9.98211 -0.00000 0.00000 0.00064 0.00064 9.98274 Z29 -1.69608 -0.00000 0.00000 0.00255 0.00255 -1.69353 X30 -0.79882 0.00000 0.00000 0.00037 0.00040 -0.79843 Y30 10.77851 0.00000 0.00000 0.00026 0.00025 10.77876 Z30 -0.49096 0.00000 0.00000 0.00273 0.00272 -0.48825 X31 -3.23369 0.00000 0.00000 0.00030 0.00032 -3.23337 Y31 11.56425 0.00000 0.00000 0.00093 0.00093 11.56517 Z31 -2.61765 -0.00000 0.00000 0.00305 0.00305 -2.61460 X32 0.28621 -0.00000 0.00000 0.00021 0.00021 0.28643 Y32 6.05375 -0.00000 0.00000 0.00077 0.00076 6.05451 Z32 -2.36665 -0.00000 0.00000 0.00125 0.00124 -2.36541 X33 1.16622 0.00000 0.00000 0.00011 0.00010 1.16631 Y33 4.82808 0.00000 0.00000 0.00116 0.00114 4.82923 Z33 -3.77383 0.00000 0.00000 0.00084 0.00083 -3.77300 X34 1.80012 0.00000 0.00000 0.00030 0.00031 1.80043 Y34 6.79309 0.00000 0.00000 0.00038 0.00037 6.79346 Z34 -1.17543 0.00000 0.00000 0.00139 0.00137 -1.17406 X35 -1.09574 0.00000 0.00000 0.00019 0.00019 -1.09554 Y35 8.23555 -0.00000 0.00000 0.00121 0.00120 8.23675 Z35 -3.68867 -0.00000 0.00000 0.00198 0.00197 -3.68670 X36 0.25279 0.00000 0.00000 0.00017 0.00016 0.25295 Y36 9.30180 0.00000 0.00000 0.00153 0.00151 9.30331 Z36 -4.83273 -0.00000 0.00000 0.00224 0.00223 -4.83050 X37 -3.18738 0.00000 0.00000 0.00008 0.00006 -3.18732 Y37 7.16752 0.00000 0.00000 0.00181 0.00180 7.16932 Z37 -5.39264 0.00000 0.00000 0.00175 0.00176 -5.39088 X38 -4.15799 0.00000 0.00000 0.00007 0.00005 -4.15794 Y38 8.70670 0.00000 0.00000 0.00214 0.00214 8.70883 Z38 -6.37166 -0.00000 0.00000 0.00229 0.00231 -6.36935 X39 -2.36263 0.00000 0.00000 -0.00004 -0.00007 -2.36270 Y39 5.94488 -0.00000 0.00000 0.00224 0.00223 5.94710 Z39 -6.83978 -0.00000 0.00000 0.00132 0.00133 -6.83845 X40 -3.68279 0.00000 0.00000 0.00019 0.00018 -3.68261 Y40 3.48514 0.00000 0.00000 0.00092 0.00092 3.48606 Z40 -2.46317 -0.00000 0.00000 0.00061 0.00064 -2.46254 X41 -4.97992 -0.00000 0.00000 0.00026 0.00025 -4.97967 Y41 2.36900 -0.00000 0.00000 0.00053 0.00054 2.36954 Z41 -1.32550 -0.00000 0.00000 0.00028 0.00032 -1.32518 X42 -2.88153 0.00000 0.00000 0.00016 0.00013 -2.88139 Y42 2.21545 -0.00000 0.00000 0.00141 0.00140 2.21685 Z42 -3.87532 -0.00000 0.00000 0.00016 0.00018 -3.87514 X43 -6.25124 -0.00000 0.00000 0.00024 0.00025 -6.25099 Y43 7.40924 0.00000 0.00000 0.00070 0.00071 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0.00168 -9.16716 Y110 1.75403 0.00000 0.00000 0.00121 0.00124 1.75527 Z110 -1.93705 -0.00000 0.00000 -0.00317 -0.00310 -1.94016 X111 -5.89060 -0.00000 0.00000 -0.00345 -0.00343 -5.89403 Y111 1.31731 0.00000 0.00000 0.00211 0.00214 1.31944 Z111 3.28014 -0.00000 0.00000 -0.00474 -0.00469 3.27544 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009256 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-1.865981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140373D+01 0.356792D+01 0.119013D+02 x -0.774367D+00 -0.196825D+01 -0.656536D+01 y -0.102260D+01 -0.259920D+01 -0.867000D+01 z 0.570163D+00 0.144921D+01 0.483405D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.637614D+03 0.944846D+02 0.105128D+03 aniso 0.624188D+02 0.924951D+01 0.102915D+02 xx 0.642932D+03 0.952727D+02 0.106005D+03 yx -0.776051D+01 -0.114999D+01 -0.127954D+01 yy 0.643147D+03 0.953046D+02 0.106041D+03 zx 0.546506D+01 0.809839D+00 0.901067D+00 zy 0.334705D+02 0.495982D+01 0.551855D+01 zz 0.626762D+03 0.928765D+02 0.103339D+03 ---------------------------------------------------------------------- Dipole orientation: 6 -0.50709150 2.00512476 -1.25131957 1 -0.31566944 -0.45994316 -1.87865156 8 -0.58813779 2.08198584 1.16839580 3 -1.33046436 -0.40631907 3.77653015 8 -0.76136954 -2.94017633 1.21438441 6 -0.46036307 -2.95035400 -1.16948629 8 -2.41802748 -3.39688774 6.37630035 8 1.73335204 0.45031168 6.11051564 6 -2.32552836 -3.09482856 9.06101155 1 -4.24976160 -3.11610389 9.81822109 1 -1.47900416 -1.26282667 9.43347993 6 -2.34660195 -6.04864885 5.87823691 1 -4.22713853 -6.86434563 6.18916716 1 -1.81161342 -6.27461627 3.91124490 6 2.93417239 2.85377904 5.73677055 1 1.57368454 4.07879351 4.81169043 1 3.47159279 3.64967978 7.57182441 6 3.63808049 -1.50020200 6.11524546 1 2.97485146 -2.98969076 4.86326719 1 3.81810514 -2.26309499 8.02268491 6 1.82406794 2.95436326 -2.42892260 6 3.75911664 3.77529506 -3.30255983 6 -3.30200900 5.60287840 -2.55374778 1 -1.67328468 6.55297447 -3.39370818 1 -3.38019051 6.15470446 -0.56754366 6 -2.94023014 2.71247653 -2.72792518 6 -5.73221427 6.40377721 -3.91438082 1 -5.94893919 8.45299333 -3.77332409 6 -5.57200845 5.62971919 -6.70515240 1 -3.97718795 6.58126419 -7.61080702 1 -7.28286036 6.21704621 -7.70382479 6 -2.81139882 1.96314498 -5.52928210 1 -2.54782936 -0.07656724 -5.69341351 1 -1.17928329 2.85858469 -6.41919063 6 -5.24710607 2.75338065 -6.89332632 1 -5.12626688 2.19839102 -8.87868888 6 -7.52085398 1.44488079 -5.65353324 1 -9.26136302 1.96734209 -6.63703225 1 -7.32348445 -0.60626311 -5.80561441 6 -5.24060836 1.42793021 -1.50777094 1 -5.31044409 1.93252295 0.48298890 1 -5.02889999 -0.62030191 -1.59841318 6 -8.00422705 5.09430443 -2.67679513 1 -8.15295056 5.66328109 -0.69693642 1 -9.75382870 5.67309959 -3.61141756 6 -7.67703916 2.21939032 -2.86209061 1 -9.28708889 1.28038422 -1.97133794 6 1.74899986 -6.97609170 -2.05661076 1 1.58250469 -7.44947657 -0.05478872 1 0.03395604 -7.65261352 -2.99299944 6 4.08181411 -8.25442616 -3.20785975 1 3.91722696 -10.30178887 -2.99052604 6 1.93704618 -4.07397805 -2.33596150 6 4.33483486 -3.17445575 -0.97748130 1 4.18746507 -3.64006462 1.02186212 1 4.48363534 -1.12593340 -1.12175552 6 6.46267315 -7.31586819 -1.83992662 1 8.13784480 -8.23665417 -2.62461213 1 6.36931490 -7.81707805 0.16243217 6 6.67449777 -4.43803034 -2.13236952 1 8.36651002 -3.76389492 -1.15749869 6 6.84806853 -3.77429542 -4.95123626 1 7.03663188 -1.73378602 -5.18439852 1 8.52905079 -4.64109171 -5.78352262 6 4.25306463 -7.58287794 -6.02468736 1 2.57884743 -8.27513338 -7.01834693 1 5.89424464 -8.50619351 -6.87510727 6 2.13622298 -3.42753199 -5.15912273 1 0.42417039 -4.04877754 -6.13849680 1 2.26781383 -1.38342571 -5.39204834 6 4.46593519 -4.70573985 -6.32094796 1 4.58615447 -4.22046747 -8.32458328 1 -2.13304523 -3.37073316 -2.35718969 6 5.23586249 2.27556739 4.12286462 6 6.10469043 -0.27329444 5.19780938 6 -0.77855163 -5.34213653 10.08841136 6 -0.44219437 -7.09130533 7.77552305 1 -1.79241495 -6.28707774 11.60922612 1 1.03642435 -4.73095376 10.83680357 1 -0.78324919 -9.07125144 8.21860989 1 1.46263340 -6.92718956 7.01378512 1 6.68520515 3.73146781 4.25038714 1 4.65157032 2.09065146 2.15992550 1 7.39585900 0.01375354 6.77709701 1 7.06362045 -1.43544952 3.79855340 6 6.13395716 4.74804720 -4.34896806 6 6.36225664 3.94432823 -7.13649515 1 8.13009794 4.64898170 -7.92981323 1 6.33946415 1.89397032 -7.31627279 1 4.80057007 4.70482992 -8.24320963 6 6.14504221 7.65318043 -4.17209114 1 7.90551801 8.39735744 -4.94618638 1 4.57384159 8.45601787 -5.23446368 1 5.98306602 8.26561895 -2.21242354 6 8.36866780 3.67538667 -2.82290052 1 8.24254541 4.24557763 -0.84875903 1 8.39311227 1.61887544 -2.89561275 1 10.14672686 4.37687396 -3.59591624 8 -4.21035503 1.68436798 5.47292146 6 -4.21595542 4.40174923 5.32774828 1 -3.21711216 5.16592978 6.96464076 6 -6.67992340 0.83756063 6.17042865 1 -6.86473161 0.82606175 8.23326879 1 -6.89543584 -1.08375936 5.47793950 6 -7.00189695 5.23595664 5.28216191 1 -7.50907151 6.15956447 7.05105287 1 -7.38037997 6.55820674 3.75318210 6 -8.46963733 2.74836418 4.98255643 1 -10.30820622 2.79028607 5.90481262 1 -8.75443116 2.30129316 2.99341615 1 -3.18276577 4.89318077 3.62222573 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140373D+01 0.356792D+01 0.119013D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140373D+01 0.356792D+01 0.119013D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.637614D+03 0.944846D+02 0.105128D+03 aniso 0.624188D+02 0.924951D+01 0.102915D+02 xx 0.635675D+03 0.941974D+02 0.104809D+03 yx -0.417129D+01 -0.618122D+00 -0.687753D+00 yy 0.665281D+03 0.985845D+02 0.109690D+03 zx -0.176318D+02 -0.261276D+01 -0.290708D+01 zy -0.159621D+02 -0.236534D+01 -0.263180D+01 zz 0.611884D+03 0.906719D+02 0.100886D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-12-1\Freq\RB3LYP\def2TZVPP\C40H65Li1O5\RZEPA\26-Oct-2021\ 0\\# freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=tetrahydr ofuran) def2tzvpp integral=(acc2e=14,grid=superfinegrid,noxctest)\\Tit le Card Required\\0,1\C,-0.148225,1.219688,0.355989\H,0.487083,0.62042 9,-0.673257\O,-0.899821,0.324464,0.882054\Li,-1.592683,-1.388513,0.266 701\O,-0.225555,-1.321679,-1.094682\C,0.5967,-0.451569,-1.523125\O,-2. 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8709,0.210969,-1.868995\H,4.970072,1.125071,-2.077489\H,0.313405,0.120 76,-2.428758\C,0.623383,-1.631498,3.291862\C,1.055323,-3.017041,2.7939 5\C,-2.459936,-5.531386,-0.118272\C,-1.380749,-5.266918,-1.191522\H,-3 .18139,-6.275654,-0.451632\H,-2.01825,-5.893017,0.808029\H,-1.35208,-6 .038467,-1.959118\H,-0.393355,-5.207272,-0.735924\H,0.966952,-1.420184 ,4.303617\H,0.982092,-0.84734,2.628095\H,1.086274,-3.726556,3.620979\H ,2.037178,-3.005535,2.325113\C,3.094965,2.313172,2.686242\C,4.124918,3 .088446,1.843901\H,4.982981,3.35907,2.4611\H,4.478032,2.485682,1.00819 \H,3.685416,4.001823,1.443309\C,2.608572,3.200441,3.847429\H,3.451992, 3.47779,4.481846\H,2.145778,4.112111,3.469911\H,1.876718,2.671258,4.45 7452\C,3.738331,1.033505,3.253102\H,3.023508,0.479401,3.860416\H,4.080 708,0.380296,2.451821\H,4.595183,1.293714,3.876427\O,-3.59824,-0.91813 4,0.596586\C,-3.969144,0.033952,1.611302\H,-4.148382,-0.496363,2.54931 2\C,-4.69781,-1.092532,-0.300856\H,-5.374889,-1.863599,0.084149\H,-4.2 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HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 103 days 19 hours 55 minutes 54.0 seconds. Elapsed time: 0 days 19 hours 38 minutes 55.3 seconds. File lengths (MBytes): RWF= 32720 Int= 0 D2E= 0 Chk= 392 Scr= 16 Normal termination of Gaussian 16 at Tue Oct 26 04:56:22 2021.