Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/80239/Gau-25974.inp" -scrdir="/home/rzepa/run/80239/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25975. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424566.cx1b/rwf ---------------------------------------------------------------------- # freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=water) integral=grid=ultr afine output=wfn ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99/6=100/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80593 -0.84834 0.76444 O -2.29965 -2.17115 0.87681 C -0.40287 -1.00931 0.16419 O -0.28183 -2.38494 -0.07769 C 2.11109 -0.7924 0.38062 O 3.06084 0.15116 0.83898 C 2.11867 -0.6245 -1.1632 O 2.80162 0.60708 -1.33972 C 0.76252 -0.61385 -1.85461 O -0.31916 -0.24444 -1.01545 C -2.22312 -2.90014 -1.43628 C -1.47717 -4.37065 0.4931 C -1.59106 -2.96553 -0.05065 C 3.75949 0.65834 -0.29684 C 4.97436 -0.21822 -0.59987 C 4.16216 2.09615 -0.05629 H -1.77648 -0.40075 1.75519 H -2.41893 -0.24031 0.09392 H 2.42605 -1.80866 0.63807 H 2.71033 -1.42961 -1.61053 H 0.7829 0.11625 -2.6638 H 0.56819 -1.60205 -2.27787 H -1.62266 -3.47045 -2.1477 H -2.2819 -1.86642 -1.78174 H -3.22923 -3.32262 -1.4045 H -0.88246 -4.98886 -0.18137 H -2.4702 -4.81295 0.58926 H -0.99883 -4.33894 1.47264 H 5.6968 -0.12728 0.21337 H 5.44695 0.10778 -1.52854 H 4.70389 -1.27114 -0.6937 H 4.7483 2.16309 0.86162 H 3.28563 2.73508 0.02909 H 4.77596 2.4508 -0.88611 O 0.51898 0.6106 1.76334 C -0.53529 2.63538 1.11733 H -0.67454 2.99041 2.13511 C 0.73849 2.33145 0.73429 C 0.752 -0.61334 1.09141 O 0.70261 -1.10143 2.33197 H 0.97232 1.98437 -0.26489 C -1.74813 2.48357 0.33679 C -2.97999 2.47916 1.00702 C -1.73266 2.33017 -1.05628 C -4.16209 2.28116 0.31075 H -2.99945 2.611 2.08363 C -2.91558 2.14444 -1.75142 H -0.79296 2.35324 -1.59257 C -4.12997 2.10819 -1.06978 H -5.10689 2.2627 0.84017 H -2.89426 2.02399 -2.82797 H -5.05266 1.95521 -1.61769 H 1.56737 2.64058 1.35273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805933 0.848340 -0.764438 2 8 0 -2.299650 2.171149 -0.876814 3 6 0 -0.402868 1.009308 -0.164188 4 8 0 -0.281833 2.384944 0.077689 5 6 0 2.111088 0.792397 -0.380618 6 8 0 3.060840 -0.151155 -0.838976 7 6 0 2.118672 0.624503 1.163203 8 8 0 2.801615 -0.607083 1.339716 9 6 0 0.762522 0.613845 1.854609 10 8 0 -0.319159 0.244437 1.015452 11 6 0 -2.223124 2.900137 1.436283 12 6 0 -1.477170 4.370653 -0.493096 13 6 0 -1.591060 2.965527 0.050648 14 6 0 3.759489 -0.658341 0.296841 15 6 0 4.974355 0.218215 0.599865 16 6 0 4.162162 -2.096151 0.056293 17 1 0 -1.776482 0.400748 -1.755188 18 1 0 -2.418926 0.240306 -0.093918 19 1 0 2.426049 1.808664 -0.638066 20 1 0 2.710334 1.429614 1.610530 21 1 0 0.782895 -0.116254 2.663802 22 1 0 0.568193 1.602048 2.277873 23 1 0 -1.622655 3.470448 2.147700 24 1 0 -2.281902 1.866417 1.781740 25 1 0 -3.229227 3.322615 1.404499 26 1 0 -0.882455 4.988863 0.181371 27 1 0 -2.470198 4.812946 -0.589260 28 1 0 -0.998830 4.338942 -1.472635 29 1 0 5.696796 0.127279 -0.213367 30 1 0 5.446952 -0.107784 1.528538 31 1 0 4.703892 1.271135 0.693703 32 1 0 4.748300 -2.163094 -0.861619 33 1 0 3.285626 -2.735078 -0.029086 34 1 0 4.775960 -2.450802 0.886108 35 8 0 0.518979 -0.610598 -1.763339 36 6 0 -0.535293 -2.635382 -1.117335 37 1 0 -0.674535 -2.990408 -2.135108 38 6 0 0.738494 -2.331452 -0.734285 39 6 0 0.752003 0.613337 -1.091406 40 8 0 0.702607 1.101426 -2.331971 41 1 0 0.972324 -1.984368 0.264891 42 6 0 -1.748133 -2.483570 -0.336794 43 6 0 -2.979985 -2.479157 -1.007020 44 6 0 -1.732660 -2.330172 1.056280 45 6 0 -4.162086 -2.281159 -0.310746 46 1 0 -2.999454 -2.610998 -2.083628 47 6 0 -2.915581 -2.144437 1.751415 48 1 0 -0.792957 -2.353241 1.592569 49 6 0 -4.129969 -2.108191 1.069779 50 1 0 -5.106893 -2.262698 -0.840173 51 1 0 -2.894258 -2.023991 2.827967 52 1 0 -5.052659 -1.955208 1.617690 53 1 0 1.567369 -2.640579 -1.352733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639771 0.1820091 0.1354017 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2885.1259960109 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2885.0728478335 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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= 31492800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3237. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3235 373. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3237. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2420 1656. Error on total polarization charges = 0.01335 SCF Done: E(RwB97XD) = -1304.11759605 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.15661762D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.50D+02 6.73D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 3.24D+01 7.59D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 7.70D-01 1.21D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 8.78D-03 1.11D-02. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 7.88D-05 8.60D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 5.35D-07 5.97D-05. 148 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 3.25D-09 3.72D-06. 54 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.85D-11 3.07D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 1.05D-13 2.67D-08. 3 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 6.34D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1162 with 162 vectors. Isotropic polarizability for W= 0.000000 355.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31351 -19.26793 -19.26670 -19.26504 -19.25980 Alpha occ. eigenvalues -- -19.25784 -19.25020 -10.39658 -10.39627 -10.39579 Alpha occ. eigenvalues -- -10.39180 -10.34818 -10.34749 -10.33884 -10.33311 Alpha occ. eigenvalues -- -10.33231 -10.31364 -10.31220 -10.30435 -10.30355 Alpha occ. eigenvalues -- -10.30338 -10.29819 -10.29780 -10.27594 -10.27499 Alpha occ. eigenvalues -- -10.27442 -10.27302 -1.22875 -1.21222 -1.19630 Alpha occ. eigenvalues -- -1.16122 -1.11070 -1.10607 -1.02048 -0.98230 Alpha occ. eigenvalues -- -0.92088 -0.91436 -0.91166 -0.86335 -0.85409 Alpha occ. eigenvalues -- -0.84477 -0.83931 -0.80627 -0.80258 -0.79281 Alpha occ. eigenvalues -- -0.74489 -0.74009 -0.72920 -0.71492 -0.69174 Alpha occ. eigenvalues -- -0.68378 -0.67150 -0.66108 -0.62903 -0.62284 Alpha occ. eigenvalues -- -0.60727 -0.60394 -0.59942 -0.58539 -0.58257 Alpha occ. eigenvalues -- -0.56509 -0.56263 -0.55809 -0.55505 -0.54732 Alpha occ. eigenvalues -- -0.54675 -0.53714 -0.53656 -0.52219 -0.51890 Alpha occ. eigenvalues -- -0.51461 -0.50569 -0.50084 -0.48840 -0.48690 Alpha occ. eigenvalues -- -0.48033 -0.47915 -0.47502 -0.47338 -0.47233 Alpha occ. eigenvalues -- -0.46781 -0.45787 -0.45658 -0.45104 -0.44667 Alpha occ. eigenvalues -- -0.44282 -0.44192 -0.43892 -0.43411 -0.42551 Alpha occ. eigenvalues -- -0.42066 -0.40752 -0.38825 -0.37881 -0.37384 Alpha occ. eigenvalues -- -0.36843 -0.35627 -0.35177 -0.34481 -0.32735 Alpha occ. eigenvalues -- -0.30555 Alpha virt. eigenvalues -- -0.06383 0.03154 0.04947 0.10720 0.10976 Alpha virt. eigenvalues -- 0.11918 0.12566 0.13453 0.14142 0.14754 Alpha virt. eigenvalues -- 0.15323 0.15828 0.16506 0.16578 0.17051 Alpha virt. eigenvalues -- 0.17535 0.17967 0.18455 0.18716 0.19044 Alpha virt. eigenvalues -- 0.19360 0.20150 0.20588 0.20988 0.21284 Alpha virt. eigenvalues -- 0.21678 0.22217 0.22460 0.22903 0.23287 Alpha virt. eigenvalues -- 0.23373 0.23918 0.24059 0.24741 0.24979 Alpha virt. eigenvalues -- 0.25854 0.26295 0.26954 0.27871 0.29004 Alpha virt. eigenvalues -- 0.29933 0.30547 0.30723 0.31020 0.31818 Alpha virt. eigenvalues -- 0.32073 0.32344 0.33869 0.34502 0.34823 Alpha virt. eigenvalues -- 0.35592 0.36011 0.36420 0.37004 0.37361 Alpha virt. eigenvalues -- 0.37848 0.38389 0.39222 0.39713 0.40856 Alpha virt. eigenvalues -- 0.41290 0.41480 0.41880 0.43222 0.44740 Alpha virt. eigenvalues -- 0.45352 0.46601 0.47076 0.47554 0.47967 Alpha virt. eigenvalues -- 0.48408 0.48517 0.48806 0.49668 0.49771 Alpha virt. eigenvalues -- 0.50062 0.51308 0.51620 0.52269 0.52476 Alpha virt. eigenvalues -- 0.52928 0.53346 0.53738 0.53886 0.54046 Alpha virt. eigenvalues -- 0.55531 0.56325 0.56456 0.57295 0.58106 Alpha virt. eigenvalues -- 0.58437 0.58857 0.59141 0.59761 0.60008 Alpha virt. eigenvalues -- 0.60501 0.60914 0.61727 0.62247 0.63026 Alpha virt. eigenvalues -- 0.63791 0.64055 0.64620 0.64755 0.65295 Alpha virt. eigenvalues -- 0.65543 0.65850 0.66602 0.66952 0.67431 Alpha virt. eigenvalues -- 0.67785 0.68081 0.68241 0.68619 0.69056 Alpha virt. eigenvalues -- 0.69192 0.69404 0.70006 0.70234 0.70451 Alpha virt. eigenvalues -- 0.70833 0.71468 0.71741 0.72486 0.72994 Alpha virt. eigenvalues -- 0.73967 0.74340 0.74985 0.75583 0.76172 Alpha virt. eigenvalues -- 0.76680 0.77244 0.77700 0.78275 0.79126 Alpha virt. eigenvalues -- 0.80524 0.81207 0.81585 0.81949 0.82828 Alpha virt. eigenvalues -- 0.83626 0.84490 0.85350 0.86165 0.87837 Alpha virt. eigenvalues -- 0.88094 0.89087 0.90848 0.91448 0.91853 Alpha virt. eigenvalues -- 0.92524 0.93703 0.94011 0.94847 0.95024 Alpha virt. eigenvalues -- 0.96186 0.97216 0.97768 0.98797 1.00104 Alpha virt. eigenvalues -- 1.00768 1.01724 1.02700 1.03243 1.04275 Alpha virt. eigenvalues -- 1.05138 1.05620 1.06860 1.07413 1.08386 Alpha virt. eigenvalues -- 1.09609 1.10378 1.10933 1.12577 1.13576 Alpha virt. eigenvalues -- 1.13900 1.15239 1.16017 1.16913 1.17825 Alpha virt. eigenvalues -- 1.18436 1.18552 1.20640 1.20840 1.22185 Alpha virt. eigenvalues -- 1.23105 1.24871 1.25240 1.26494 1.27053 Alpha virt. eigenvalues -- 1.28989 1.29525 1.31291 1.31712 1.32019 Alpha virt. eigenvalues -- 1.34053 1.35192 1.35615 1.36881 1.38852 Alpha virt. eigenvalues -- 1.39859 1.40028 1.41038 1.42467 1.43813 Alpha virt. eigenvalues -- 1.44724 1.44880 1.45998 1.46327 1.49057 Alpha virt. eigenvalues -- 1.49227 1.50430 1.50914 1.51242 1.51687 Alpha virt. eigenvalues -- 1.52161 1.53317 1.53556 1.54205 1.54757 Alpha virt. eigenvalues -- 1.55212 1.55490 1.55836 1.56623 1.57406 Alpha virt. eigenvalues -- 1.57706 1.58076 1.59199 1.59757 1.60410 Alpha virt. eigenvalues -- 1.60642 1.60918 1.62416 1.62795 1.62941 Alpha virt. eigenvalues -- 1.63509 1.64145 1.65031 1.65680 1.65996 Alpha virt. eigenvalues -- 1.66655 1.67183 1.67537 1.67966 1.68289 Alpha virt. eigenvalues -- 1.69072 1.69332 1.70639 1.71469 1.71790 Alpha virt. eigenvalues -- 1.72320 1.72384 1.73329 1.73394 1.74006 Alpha virt. eigenvalues -- 1.74798 1.76242 1.77562 1.78054 1.78714 Alpha virt. eigenvalues -- 1.79382 1.79562 1.79984 1.81150 1.81888 Alpha virt. eigenvalues -- 1.82506 1.82727 1.83910 1.84430 1.84827 Alpha virt. eigenvalues -- 1.85484 1.86320 1.86509 1.88236 1.88458 Alpha virt. eigenvalues -- 1.88696 1.89507 1.90623 1.91111 1.92340 Alpha virt. eigenvalues -- 1.92990 1.93734 1.94248 1.94932 1.95511 Alpha virt. eigenvalues -- 1.95883 1.97005 1.97694 1.97977 1.98235 Alpha virt. eigenvalues -- 1.98615 1.99200 1.99802 2.00428 2.00671 Alpha virt. eigenvalues -- 2.01840 2.02067 2.02571 2.02879 2.03291 Alpha virt. eigenvalues -- 2.03969 2.05037 2.05489 2.06383 2.07859 Alpha virt. eigenvalues -- 2.08525 2.10646 2.11266 2.11876 2.15206 Alpha virt. eigenvalues -- 2.15788 2.17598 2.17897 2.19467 2.20748 Alpha virt. eigenvalues -- 2.21815 2.23207 2.23642 2.25138 2.26176 Alpha virt. eigenvalues -- 2.26616 2.26818 2.27545 2.28424 2.29961 Alpha virt. eigenvalues -- 2.32982 2.33891 2.34778 2.35592 2.36351 Alpha virt. eigenvalues -- 2.36885 2.37964 2.38129 2.39020 2.39897 Alpha virt. eigenvalues -- 2.40897 2.41352 2.42207 2.42494 2.43548 Alpha virt. eigenvalues -- 2.45136 2.45183 2.46508 2.48127 2.49665 Alpha virt. eigenvalues -- 2.50784 2.51230 2.52617 2.53444 2.54121 Alpha virt. eigenvalues -- 2.54720 2.55793 2.57770 2.59926 2.60751 Alpha virt. eigenvalues -- 2.60884 2.61131 2.61468 2.62232 2.62973 Alpha virt. eigenvalues -- 2.63535 2.64243 2.64601 2.65216 2.65234 Alpha virt. eigenvalues -- 2.66748 2.67237 2.68268 2.69520 2.70239 Alpha virt. eigenvalues -- 2.70699 2.71292 2.71964 2.72674 2.73075 Alpha virt. eigenvalues -- 2.73284 2.73356 2.74843 2.75561 2.76351 Alpha virt. eigenvalues -- 2.77350 2.78077 2.78932 2.79218 2.82556 Alpha virt. eigenvalues -- 2.83920 2.84227 2.84959 2.86058 2.86468 Alpha virt. eigenvalues -- 2.87909 2.88477 2.89035 2.90620 2.91972 Alpha virt. eigenvalues -- 2.92771 2.93590 2.93699 2.94798 2.94996 Alpha virt. eigenvalues -- 2.96931 2.97510 2.98503 2.98861 3.00368 Alpha virt. eigenvalues -- 3.00837 3.02115 3.02855 3.03659 3.04535 Alpha virt. eigenvalues -- 3.05247 3.06959 3.07417 3.08175 3.08948 Alpha virt. eigenvalues -- 3.10465 3.12085 3.12725 3.14772 3.14849 Alpha virt. eigenvalues -- 3.17082 3.18095 3.19495 3.20154 3.21716 Alpha virt. eigenvalues -- 3.23628 3.24088 3.25136 3.26025 3.26099 Alpha virt. eigenvalues -- 3.27198 3.28406 3.30306 3.32056 3.32282 Alpha virt. eigenvalues -- 3.33104 3.34809 3.35298 3.38947 3.39529 Alpha virt. eigenvalues -- 3.40441 3.41962 3.43988 3.44617 3.44772 Alpha virt. eigenvalues -- 3.45642 3.46918 3.49887 3.52433 3.54295 Alpha virt. eigenvalues -- 3.56933 3.60385 3.60512 3.61577 3.62571 Alpha virt. eigenvalues -- 3.70929 3.75215 3.77058 3.85546 3.87253 Alpha virt. eigenvalues -- 3.87471 3.88222 3.88564 3.90187 3.91072 Alpha virt. eigenvalues -- 3.92639 3.92728 3.93504 3.95275 3.96458 Alpha virt. eigenvalues -- 4.00656 4.06093 4.06388 4.09353 4.11004 Alpha virt. eigenvalues -- 4.12711 4.14003 4.14497 4.17806 4.19155 Alpha virt. eigenvalues -- 4.22366 4.23541 4.24903 4.27336 4.28058 Alpha virt. eigenvalues -- 4.30864 4.34999 4.38313 4.39013 4.43464 Alpha virt. eigenvalues -- 4.47565 4.55498 4.92774 5.03224 5.06508 Alpha virt. eigenvalues -- 5.13778 5.14880 5.15681 5.18381 5.22855 Alpha virt. eigenvalues -- 5.24080 5.25543 5.36802 5.39923 5.41686 Alpha virt. eigenvalues -- 5.47052 5.51478 5.57207 5.64234 5.67628 Alpha virt. eigenvalues -- 5.81154 5.84524 5.94318 5.98190 23.66945 Alpha virt. eigenvalues -- 23.74912 23.79586 23.80524 23.86591 23.91732 Alpha virt. eigenvalues -- 23.93128 23.94826 23.98156 24.02642 24.04437 Alpha virt. eigenvalues -- 24.04873 24.05784 24.07976 24.08318 24.08426 Alpha virt. eigenvalues -- 24.18759 24.23678 24.26773 24.32259 49.97288 Alpha virt. eigenvalues -- 50.06856 50.08631 50.09099 50.10055 50.11958 Alpha virt. eigenvalues -- 50.14666 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.039416 2 O -0.376430 3 C 0.081653 4 O -0.374861 5 C 0.042365 6 O -0.375370 7 C -0.051703 8 O -0.366672 9 C -0.002029 10 O -0.370420 11 C -0.248962 12 C -0.269428 13 C 0.124619 14 C 0.115087 15 C -0.244734 16 C -0.271365 17 H 0.146108 18 H 0.150346 19 H 0.158852 20 H 0.164034 21 H 0.149833 22 H 0.151045 23 H 0.133650 24 H 0.126721 25 H 0.131675 26 H 0.133582 27 H 0.134365 28 H 0.124597 29 H 0.133907 30 H 0.134066 31 H 0.124878 32 H 0.138055 33 H 0.130541 34 H 0.135925 35 O -0.292470 36 C 0.004758 37 H 0.154778 38 C -0.228808 39 C 0.409062 40 O -0.403892 41 H 0.162361 42 C -0.120951 43 C -0.084532 44 C -0.052787 45 C -0.120305 46 H 0.134517 47 C -0.128030 48 H 0.138703 49 C -0.105036 50 H 0.136263 51 H 0.134495 52 H 0.138594 53 H 0.169933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335869 2 O -0.376430 3 C 0.081653 4 O -0.374861 5 C 0.201217 6 O -0.375370 7 C 0.112331 8 O -0.366672 9 C 0.298848 10 O -0.370420 11 C 0.143085 12 C 0.123117 13 C 0.124619 14 C 0.115087 15 C 0.148117 16 C 0.133157 35 O -0.292470 36 C 0.159536 38 C 0.103486 39 C 0.409062 40 O -0.403892 42 C -0.120951 43 C 0.049986 44 C 0.085917 45 C 0.015958 47 C 0.006465 49 C 0.033558 APT charges: 1 1 C 0.450401 2 O -0.958602 3 C 0.865517 4 O -1.084199 5 C 0.487013 6 O -1.007605 7 C 0.440810 8 O -1.004718 9 C 0.627257 10 O -0.970735 11 C -0.100440 12 C -0.031020 13 C 1.238055 14 C 1.217021 15 C -0.089787 16 C -0.044391 17 H 0.019121 18 H -0.019359 19 H -0.039106 20 H -0.068460 21 H 0.001912 22 H -0.035477 23 H 0.003970 24 H 0.019270 25 H 0.001422 26 H 0.005515 27 H 0.002712 28 H 0.005938 29 H 0.003097 30 H -0.006756 31 H 0.003315 32 H 0.008863 33 H 0.019921 34 H 0.003974 35 O 0.960291 36 C 0.712286 37 H 0.022522 38 C -0.902416 39 C 0.664300 40 O -1.504878 41 H 0.145061 42 C -0.338759 43 C 0.081421 44 C 0.027887 45 C -0.153429 46 H 0.065860 47 C -0.135736 48 H 0.070780 49 C 0.031060 50 H 0.046067 51 H 0.049417 52 H 0.048469 53 H 0.145350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.450162 2 O -0.958602 3 C 0.865517 4 O -1.084199 5 C 0.447907 6 O -1.007605 7 C 0.372351 8 O -1.004718 9 C 0.593691 10 O -0.970735 11 C -0.075779 12 C -0.016855 13 C 1.238055 14 C 1.217021 15 C -0.090131 16 C -0.011633 35 O 0.960291 36 C 0.734809 38 C -0.612005 39 C 0.664300 40 O -1.504878 42 C -0.338759 43 C 0.147281 44 C 0.098667 45 C -0.107362 47 C -0.086320 49 C 0.079530 Electronic spatial extent (au): = 8721.9276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1156 Y= -2.7619 Z= 6.2189 Tot= 6.8955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.9825 YY= -148.2569 ZZ= -163.1708 XY= 3.4180 XZ= 3.6332 YZ= 13.3747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4876 YY= 1.2132 ZZ= -13.7007 XY= 3.4180 XZ= 3.6332 YZ= 13.3747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3492 YYY= 57.6976 ZZZ= 32.9584 XYY= 11.6752 XXY= -25.2714 XXZ= 20.1295 XZZ= -22.4111 YZZ= -19.3029 YYZ= -2.7858 XYZ= -4.4520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5564.0001 YYYY= -3937.8216 ZZZZ= -1381.7074 XXXY= 40.3583 XXXZ= -3.5432 YYYX= -177.9967 YYYZ= 84.3150 ZZZX= 19.4656 ZZZY= 42.8958 XXYY= -1645.3222 XXZZ= -1235.0575 YYZZ= -856.5122 XXYZ= 43.3164 YYXZ= 3.7408 ZZXY= 32.5552 N-N= 2.885072847833D+03 E-N=-8.821007405971D+03 KE= 1.299497330610D+03 Exact polarizability: 398.599 48.198 357.460 -31.589 -26.629 310.121 Approx polarizability: 303.373 28.146 306.297 -19.904 -31.465 279.825 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 --- -543.1437 -6.1742 -0.0008 -0.0007 -0.0007 3.5869 Low frequencies --- 6.0001 30.0724 49.1057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 184.5913207 292.5789505 79.5654816 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 -- -543.1436 29.9535 49.0947 Red. masses -- 13.4902 4.7982 4.4813 Frc consts -- 2.3448 0.0025 0.0064 IR Inten -- 2854.0059 0.5042 1.7226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.04 -0.08 0.00 0.02 0.09 2 8 0.01 0.00 0.00 0.02 0.04 -0.09 -0.01 0.02 0.05 3 6 -0.01 0.02 0.04 -0.01 0.03 -0.04 0.01 0.05 0.05 4 8 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 0.05 0.01 5 6 0.03 0.02 0.03 0.00 0.01 0.04 0.02 -0.01 -0.01 6 8 -0.02 0.01 0.00 0.01 0.02 0.03 -0.04 -0.08 0.01 7 6 0.01 0.00 0.02 -0.05 -0.05 0.03 0.05 0.05 0.00 8 8 0.00 0.00 0.00 -0.09 -0.08 0.00 0.01 0.03 0.03 9 6 0.00 0.00 0.01 -0.07 -0.03 -0.01 0.06 0.11 0.03 10 8 0.00 0.01 0.00 -0.05 0.00 -0.05 0.04 0.08 0.07 11 6 0.00 0.00 0.00 -0.07 0.01 -0.08 0.05 0.17 0.00 12 6 0.00 0.00 0.00 0.01 0.03 -0.04 0.03 0.03 -0.12 13 6 -0.01 0.01 0.00 -0.02 0.03 -0.05 0.02 0.07 -0.02 14 6 0.00 0.00 0.01 -0.05 -0.05 0.04 -0.03 -0.05 0.01 15 6 0.00 0.00 0.00 -0.04 -0.09 0.13 0.02 -0.08 -0.07 16 6 -0.01 0.00 0.00 -0.07 -0.05 -0.02 -0.09 -0.08 0.07 17 1 -0.02 -0.02 0.02 0.04 0.04 -0.08 -0.02 -0.01 0.10 18 1 0.01 -0.01 0.01 -0.01 0.03 -0.10 0.02 0.04 0.12 19 1 0.01 0.03 0.03 0.01 0.02 0.09 0.07 -0.04 -0.05 20 1 0.01 0.00 0.02 -0.04 -0.09 0.08 0.08 0.05 -0.04 21 1 0.00 0.00 0.00 -0.11 -0.04 -0.02 0.07 0.16 0.07 22 1 0.00 0.00 0.01 -0.06 -0.04 0.00 0.08 0.14 -0.02 23 1 0.00 0.00 0.00 -0.10 0.01 -0.05 0.06 0.21 -0.05 24 1 -0.01 0.00 0.00 -0.09 0.01 -0.09 0.04 0.19 0.07 25 1 0.00 0.00 0.00 -0.07 0.02 -0.12 0.05 0.18 -0.01 26 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.05 0.07 -0.17 27 1 0.00 0.00 0.00 0.02 0.03 -0.07 0.04 0.03 -0.14 28 1 -0.01 0.01 0.00 0.06 0.04 -0.02 0.02 -0.05 -0.12 29 1 0.00 0.00 0.00 -0.01 -0.07 0.16 -0.01 -0.15 -0.09 30 1 0.00 0.00 -0.01 -0.09 -0.15 0.13 0.03 -0.06 -0.07 31 1 0.01 0.00 0.00 -0.02 -0.09 0.17 0.06 -0.07 -0.12 32 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.14 -0.15 0.04 33 1 -0.01 0.01 -0.01 -0.08 -0.02 -0.09 -0.11 -0.06 0.16 34 1 -0.01 0.00 0.00 -0.12 -0.10 -0.01 -0.05 -0.05 0.05 35 8 0.04 0.62 -0.36 0.03 0.07 -0.06 -0.04 0.06 -0.01 36 6 0.10 -0.13 0.03 -0.02 0.06 -0.09 0.01 0.02 -0.04 37 1 0.06 -0.11 0.03 -0.09 0.10 -0.10 0.02 0.03 -0.04 38 6 -0.06 -0.44 0.17 0.00 0.03 -0.15 -0.01 0.06 -0.03 39 6 0.03 0.01 0.21 0.02 0.05 -0.01 -0.01 0.04 0.02 40 8 -0.04 -0.28 -0.06 0.06 0.09 0.00 -0.03 0.07 0.04 41 1 -0.04 -0.17 0.07 0.06 -0.02 -0.14 -0.02 0.05 -0.03 42 6 -0.01 -0.01 0.01 0.03 0.02 0.00 0.00 -0.03 -0.04 43 6 0.01 0.01 0.02 -0.02 0.03 0.08 0.00 -0.12 -0.03 44 6 -0.02 -0.02 -0.01 0.12 -0.04 0.00 -0.01 -0.01 -0.04 45 6 0.00 0.00 0.02 0.03 -0.01 0.17 -0.02 -0.22 -0.03 46 1 0.01 0.01 0.01 -0.09 0.08 0.08 0.00 -0.13 -0.03 47 6 -0.02 0.01 0.00 0.17 -0.09 0.09 -0.02 -0.10 -0.03 48 1 -0.02 -0.03 -0.01 0.16 -0.06 -0.06 0.00 0.07 -0.04 49 6 -0.02 0.01 0.01 0.12 -0.08 0.18 -0.02 -0.21 -0.03 50 1 0.00 0.00 0.00 -0.01 0.00 0.24 -0.02 -0.30 -0.02 51 1 -0.01 0.01 0.00 0.24 -0.14 0.10 -0.02 -0.10 -0.04 52 1 -0.03 0.00 0.01 0.15 -0.11 0.25 -0.03 -0.29 -0.02 53 1 0.00 0.14 -0.05 -0.04 0.04 -0.20 0.01 0.09 -0.03 4 5 6 A A A Frequencies -- 52.4689 56.4987 61.0941 Red. masses -- 3.9470 4.4823 4.7318 Frc consts -- 0.0064 0.0084 0.0104 IR Inten -- 0.2931 0.3753 5.9084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.00 0.11 -0.12 0.07 -0.02 -0.04 2 8 0.07 0.06 -0.05 0.01 0.13 0.03 0.02 -0.04 -0.04 3 6 -0.02 -0.02 0.04 0.00 0.03 -0.10 0.05 0.03 -0.01 4 8 0.02 -0.03 0.08 0.07 0.02 -0.08 0.00 0.04 -0.02 5 6 -0.04 0.02 0.03 -0.01 -0.01 -0.04 0.07 0.07 0.02 6 8 0.01 0.10 -0.02 -0.01 -0.02 0.01 0.11 0.13 -0.02 7 6 -0.03 -0.06 0.02 -0.06 0.02 -0.03 0.06 -0.02 0.00 8 8 0.02 -0.04 -0.05 -0.03 0.05 0.02 0.00 -0.06 -0.07 9 6 -0.03 -0.12 0.03 -0.08 -0.02 -0.07 0.06 0.04 -0.01 10 8 -0.04 -0.06 0.02 -0.05 0.01 -0.11 0.05 0.04 0.00 11 6 -0.02 0.15 -0.07 0.15 -0.06 0.08 -0.05 -0.09 -0.02 12 6 0.20 0.02 -0.10 0.07 0.09 0.17 -0.10 0.00 0.02 13 6 0.07 0.05 -0.04 0.08 0.05 0.05 -0.03 -0.02 -0.01 14 6 0.03 0.06 -0.04 -0.01 0.03 0.03 0.04 -0.01 -0.04 15 6 -0.01 0.10 0.02 -0.04 0.07 0.02 0.07 -0.09 0.10 16 6 0.09 0.10 -0.13 0.02 0.03 0.09 0.00 0.00 -0.16 17 1 -0.03 -0.02 0.05 0.01 0.22 -0.17 0.11 -0.01 -0.04 18 1 -0.07 0.10 0.05 -0.01 0.04 -0.20 0.08 -0.05 -0.06 19 1 -0.10 0.05 0.08 0.00 -0.02 -0.05 0.02 0.09 0.07 20 1 -0.05 -0.06 0.06 -0.10 0.05 -0.03 0.10 -0.07 0.05 21 1 -0.02 -0.18 -0.03 -0.09 -0.06 -0.10 0.03 0.07 0.02 22 1 -0.03 -0.15 0.11 -0.10 -0.04 -0.02 0.08 0.06 -0.04 23 1 -0.03 0.15 -0.06 0.21 -0.14 0.10 -0.08 -0.08 0.00 24 1 -0.10 0.17 -0.03 0.14 -0.09 0.00 0.00 -0.10 -0.04 25 1 0.00 0.21 -0.15 0.17 -0.02 0.18 -0.07 -0.14 -0.02 26 1 0.20 0.01 -0.09 0.12 0.02 0.19 -0.15 0.01 0.05 27 1 0.24 0.08 -0.18 0.08 0.12 0.27 -0.13 -0.06 0.03 28 1 0.26 -0.07 -0.07 0.01 0.17 0.14 -0.09 0.05 0.03 29 1 0.00 0.18 0.02 -0.03 0.07 0.03 0.10 -0.05 0.13 30 1 -0.01 0.06 0.00 -0.04 0.11 0.04 0.01 -0.20 0.09 31 1 -0.06 0.08 0.08 -0.07 0.07 -0.01 0.11 -0.09 0.18 32 1 0.11 0.19 -0.13 0.07 0.02 0.12 0.01 0.07 -0.16 33 1 0.12 0.07 -0.20 0.03 0.02 0.06 -0.02 0.04 -0.24 34 1 0.09 0.06 -0.15 -0.02 0.06 0.13 -0.03 -0.10 -0.18 35 8 -0.01 -0.02 0.04 0.00 -0.03 -0.03 0.08 0.03 0.03 36 6 -0.01 0.00 0.03 -0.01 -0.01 0.03 -0.07 0.03 0.06 37 1 -0.01 0.02 0.02 -0.01 -0.02 0.04 -0.06 0.03 0.06 38 6 -0.01 -0.03 0.05 -0.01 -0.01 0.04 -0.07 0.04 0.05 39 6 -0.03 -0.02 0.03 0.01 -0.01 -0.07 0.08 0.04 0.01 40 8 -0.04 -0.03 0.03 0.04 -0.06 -0.09 0.10 0.02 0.00 41 1 -0.01 -0.04 0.06 -0.02 0.01 0.03 -0.06 0.03 0.05 42 6 -0.02 -0.01 0.02 -0.02 -0.02 0.03 -0.08 0.01 0.04 43 6 -0.02 0.00 0.00 -0.02 -0.08 0.03 -0.08 -0.10 0.04 44 6 -0.05 -0.06 0.03 -0.03 0.00 0.03 -0.10 0.09 0.04 45 6 -0.03 -0.03 -0.01 -0.03 -0.14 0.03 -0.10 -0.15 0.02 46 1 0.00 0.04 0.00 -0.01 -0.09 0.03 -0.06 -0.17 0.04 47 6 -0.06 -0.10 0.02 -0.04 -0.06 0.03 -0.12 0.05 0.02 48 1 -0.05 -0.07 0.04 -0.03 0.04 0.03 -0.10 0.18 0.05 49 6 -0.05 -0.09 0.00 -0.04 -0.13 0.03 -0.12 -0.07 0.01 50 1 -0.02 -0.02 -0.02 -0.03 -0.20 0.03 -0.09 -0.25 0.01 51 1 -0.07 -0.14 0.02 -0.04 -0.05 0.03 -0.13 0.12 0.01 52 1 -0.06 -0.12 -0.01 -0.05 -0.18 0.03 -0.13 -0.11 -0.01 53 1 -0.02 -0.03 0.05 -0.01 -0.02 0.05 -0.08 0.01 0.06 7 8 9 A A A Frequencies -- 84.2476 91.6319 106.0995 Red. masses -- 4.2660 3.8761 4.2890 Frc consts -- 0.0178 0.0192 0.0284 IR Inten -- 1.5283 0.0950 3.1134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.01 0.03 -0.02 0.01 -0.07 0.03 2 8 -0.06 0.02 0.09 0.09 0.05 -0.12 -0.02 -0.07 0.07 3 6 -0.03 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 0.00 4 8 0.00 0.00 -0.02 -0.01 -0.01 0.11 0.02 -0.06 0.00 5 6 -0.04 0.01 0.02 0.00 -0.04 0.00 0.01 0.00 0.01 6 8 0.01 0.08 -0.01 -0.06 -0.09 0.00 0.04 0.01 0.04 7 6 -0.05 -0.04 0.01 0.00 -0.02 0.01 0.01 0.03 0.02 8 8 -0.09 -0.08 -0.05 0.06 0.01 0.03 0.05 0.06 0.05 9 6 -0.04 0.00 0.01 0.00 -0.09 0.01 0.01 -0.03 0.01 10 8 -0.05 0.02 0.02 -0.01 -0.05 -0.01 0.03 -0.06 0.00 11 6 0.09 0.10 0.06 -0.17 -0.07 -0.08 0.08 0.03 0.04 12 6 0.03 0.01 -0.03 0.07 0.03 0.09 0.04 -0.08 -0.07 13 6 0.02 0.03 0.02 -0.01 0.00 0.00 0.03 -0.05 0.01 14 6 -0.05 -0.01 -0.01 0.01 -0.02 -0.01 0.05 0.07 0.05 15 6 -0.05 -0.04 0.12 0.00 0.03 -0.13 0.02 0.12 0.04 16 6 -0.03 0.01 -0.10 0.02 -0.02 0.04 0.07 0.07 0.09 17 1 -0.05 0.06 0.00 0.03 -0.03 0.01 -0.01 -0.05 0.02 18 1 -0.03 -0.01 0.00 -0.05 0.10 -0.01 0.03 -0.09 0.04 19 1 -0.09 0.04 0.06 0.05 -0.05 0.00 -0.01 0.00 0.00 20 1 -0.01 -0.09 0.04 -0.04 0.01 0.00 -0.03 0.06 0.00 21 1 -0.06 0.00 0.02 0.01 -0.14 -0.04 0.03 -0.03 0.00 22 1 -0.01 0.01 0.00 -0.02 -0.12 0.08 -0.04 -0.04 0.02 23 1 0.16 0.09 0.01 -0.26 -0.11 0.02 0.13 0.05 -0.01 24 1 0.07 0.11 0.09 -0.21 -0.09 -0.13 0.08 0.04 0.08 25 1 0.11 0.13 0.11 -0.17 -0.07 -0.18 0.09 0.05 0.06 26 1 0.08 0.02 -0.08 0.00 -0.02 0.20 0.08 -0.05 -0.13 27 1 0.03 0.04 0.01 0.09 0.05 0.01 0.05 -0.06 -0.07 28 1 -0.03 -0.04 -0.05 0.18 0.08 0.15 0.01 -0.15 -0.09 29 1 0.00 -0.02 0.16 -0.05 0.03 -0.18 0.01 0.16 0.02 30 1 -0.12 -0.10 0.13 0.08 0.09 -0.15 0.06 0.13 0.02 31 1 -0.04 -0.04 0.15 -0.03 0.03 -0.15 -0.02 0.10 0.06 32 1 -0.04 0.08 -0.11 0.00 -0.06 0.03 0.26 0.08 0.21 33 1 -0.01 -0.01 -0.12 0.02 -0.03 0.10 0.07 0.10 -0.10 34 1 -0.01 -0.03 -0.13 0.05 0.03 0.04 -0.10 0.04 0.21 35 8 -0.02 -0.03 0.01 -0.03 0.05 -0.01 0.03 0.01 -0.07 36 6 0.06 -0.10 0.00 0.01 -0.01 0.01 -0.13 -0.01 -0.13 37 1 0.06 -0.15 0.01 0.01 -0.04 0.02 -0.18 0.01 -0.13 38 6 0.05 -0.03 -0.03 0.01 0.04 -0.02 -0.11 -0.03 -0.17 39 6 -0.03 -0.02 0.01 -0.01 0.02 0.01 0.02 -0.02 -0.01 40 8 -0.04 -0.03 0.01 -0.02 0.06 0.03 0.03 0.04 0.01 41 1 0.06 0.00 -0.04 0.01 0.05 -0.03 -0.06 -0.06 -0.17 42 6 0.07 -0.07 -0.01 0.01 -0.01 0.01 -0.10 0.00 -0.08 43 6 0.06 -0.18 0.00 0.00 -0.13 0.03 -0.15 -0.05 0.00 44 6 0.07 0.10 -0.03 0.02 0.13 0.00 -0.02 0.06 -0.08 45 6 0.07 -0.10 -0.02 0.00 -0.12 0.02 -0.11 -0.04 0.07 46 1 0.06 -0.33 0.02 0.00 -0.25 0.04 -0.22 -0.11 0.01 47 6 0.08 0.21 -0.05 0.02 0.17 -0.01 0.02 0.09 -0.02 48 1 0.07 0.17 -0.03 0.02 0.21 -0.01 0.01 0.09 -0.14 49 6 0.08 0.11 -0.05 0.01 0.04 0.00 -0.02 0.04 0.06 50 1 0.06 -0.18 -0.02 -0.01 -0.23 0.03 -0.14 -0.09 0.13 51 1 0.09 0.37 -0.07 0.02 0.29 -0.03 0.09 0.15 -0.02 52 1 0.08 0.20 -0.06 0.01 0.07 -0.01 0.01 0.06 0.11 53 1 0.05 -0.01 -0.04 0.01 0.05 -0.02 -0.13 -0.07 -0.19 10 11 12 A A A Frequencies -- 133.7743 153.3146 159.1515 Red. masses -- 4.6074 4.2170 3.9565 Frc consts -- 0.0486 0.0584 0.0590 IR Inten -- 3.6342 1.3830 8.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.03 0.06 0.01 0.04 0.03 -0.09 2 8 0.11 0.05 -0.09 0.02 0.05 -0.04 -0.05 0.01 0.05 3 6 0.01 -0.02 0.04 0.02 0.09 0.03 0.01 0.05 -0.03 4 8 0.04 -0.02 0.02 0.00 0.12 -0.03 -0.03 0.04 0.03 5 6 -0.02 0.08 -0.03 0.03 -0.06 0.01 0.02 0.03 0.04 6 8 0.04 0.13 0.00 -0.01 -0.10 -0.01 0.00 0.02 0.02 7 6 0.01 0.14 -0.02 0.04 -0.08 0.01 0.00 0.01 0.03 8 8 -0.03 0.12 0.00 0.01 -0.11 -0.02 0.08 0.06 0.04 9 6 0.04 0.15 0.02 0.05 0.05 0.02 -0.04 -0.10 -0.01 10 8 0.04 0.02 0.06 -0.01 0.14 0.06 -0.02 -0.03 -0.08 11 6 -0.05 -0.09 -0.05 -0.04 0.01 -0.03 -0.01 0.09 0.03 12 6 0.11 0.03 0.11 -0.13 0.09 0.02 -0.04 0.02 -0.04 13 6 0.05 0.00 0.00 -0.03 0.07 -0.02 -0.03 0.03 0.02 14 6 -0.02 0.05 0.01 0.04 -0.03 -0.01 0.02 0.01 0.00 15 6 0.05 -0.06 0.04 -0.05 0.10 0.01 0.08 -0.04 -0.09 16 6 -0.15 0.02 0.00 0.19 0.02 0.00 -0.07 -0.02 -0.01 17 1 -0.02 -0.08 0.09 0.06 0.03 0.03 0.10 0.14 -0.13 18 1 -0.05 0.11 0.09 0.03 0.07 0.02 0.06 -0.08 -0.17 19 1 -0.09 0.09 -0.07 0.06 -0.07 0.02 0.04 0.03 0.06 20 1 0.04 0.14 -0.06 0.09 -0.12 0.01 -0.07 0.05 0.06 21 1 0.09 0.23 0.08 -0.01 0.07 0.05 -0.04 -0.20 -0.10 22 1 0.00 0.18 -0.08 0.16 0.08 0.00 -0.07 -0.16 0.10 23 1 -0.10 -0.13 0.03 -0.08 0.04 -0.01 0.00 0.10 0.00 24 1 -0.07 -0.11 -0.11 0.03 0.00 -0.03 -0.02 0.10 0.05 25 1 -0.05 -0.09 -0.10 -0.06 -0.06 -0.03 -0.01 0.10 0.03 26 1 0.10 -0.05 0.20 -0.20 0.13 0.05 -0.07 0.06 -0.07 27 1 0.13 0.08 0.11 -0.17 0.01 0.03 -0.05 -0.01 -0.08 28 1 0.16 0.10 0.13 -0.12 0.17 0.02 -0.03 -0.02 -0.04 29 1 0.05 -0.09 0.04 0.00 0.10 0.05 -0.04 0.03 -0.21 30 1 0.02 -0.14 0.03 -0.07 0.20 0.06 0.21 -0.12 -0.19 31 1 0.13 -0.04 0.08 -0.13 0.08 -0.08 0.09 -0.04 0.05 32 1 -0.19 -0.04 -0.02 0.40 0.11 0.13 -0.16 -0.07 -0.06 33 1 -0.21 0.09 0.05 0.25 -0.04 -0.23 -0.11 0.03 0.09 34 1 -0.15 -0.03 -0.02 0.03 0.02 0.12 -0.01 -0.03 -0.06 35 8 -0.02 -0.07 0.05 -0.07 -0.03 0.09 0.04 0.04 0.02 36 6 -0.04 -0.13 -0.06 -0.04 -0.10 -0.06 -0.02 -0.14 0.03 37 1 -0.04 -0.15 -0.05 -0.04 -0.08 -0.07 0.01 -0.20 0.05 38 6 -0.05 -0.09 -0.07 -0.05 -0.08 -0.04 -0.05 0.07 0.00 39 6 -0.03 -0.03 0.01 0.01 0.00 0.04 0.04 0.06 0.00 40 8 -0.09 -0.08 0.00 0.02 -0.06 0.03 0.10 0.05 0.00 41 1 -0.05 -0.08 -0.07 -0.05 -0.11 -0.03 -0.10 0.11 -0.01 42 6 -0.03 -0.11 -0.05 -0.03 -0.09 -0.05 -0.02 -0.19 0.03 43 6 -0.05 -0.06 -0.02 -0.05 -0.05 -0.02 -0.02 -0.12 0.02 44 6 0.01 -0.11 -0.05 0.01 -0.09 -0.05 -0.03 -0.19 0.03 45 6 -0.02 0.03 0.01 -0.02 0.02 0.01 0.00 0.06 0.00 46 1 -0.08 -0.06 -0.02 -0.09 -0.05 -0.02 -0.02 -0.16 0.02 47 6 0.04 -0.04 -0.02 0.04 -0.03 -0.02 -0.01 -0.04 0.01 48 1 0.02 -0.15 -0.07 0.02 -0.12 -0.07 -0.03 -0.26 0.04 49 6 0.03 0.04 0.01 0.02 0.03 0.01 0.00 0.12 -0.01 50 1 -0.03 0.09 0.03 -0.04 0.07 0.04 0.01 0.16 -0.02 51 1 0.07 -0.03 -0.02 0.07 -0.02 -0.02 -0.02 -0.01 0.01 52 1 0.05 0.11 0.03 0.05 0.09 0.03 0.02 0.28 -0.03 53 1 -0.05 -0.09 -0.06 -0.03 -0.05 -0.04 -0.02 0.09 0.03 13 14 15 A A A Frequencies -- 175.8759 185.2351 205.2812 Red. masses -- 2.9471 1.3016 2.6963 Frc consts -- 0.0537 0.0263 0.0669 IR Inten -- 2.9760 0.3951 2.8055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.01 -0.01 0.00 0.01 0.03 -0.02 2 8 0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.05 0.01 0.08 3 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 0.02 -0.02 4 8 0.01 -0.03 0.03 0.02 -0.01 -0.01 -0.05 0.00 0.11 5 6 0.02 -0.01 -0.07 0.00 0.00 0.01 0.04 0.00 -0.06 6 8 0.03 -0.03 -0.04 -0.02 -0.02 0.01 0.06 -0.01 -0.03 7 6 0.01 0.00 -0.06 0.00 0.00 0.01 0.03 0.02 -0.06 8 8 -0.07 -0.04 -0.06 -0.02 -0.02 0.00 0.00 0.02 -0.03 9 6 0.03 0.05 -0.04 0.00 0.02 0.01 0.03 -0.01 -0.06 10 8 0.04 -0.03 -0.01 0.01 0.00 0.01 0.05 -0.05 -0.07 11 6 -0.01 -0.01 0.00 0.03 -0.03 0.00 -0.14 0.12 0.03 12 6 0.06 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 13 6 0.02 -0.02 0.01 0.02 -0.01 -0.01 -0.05 0.03 0.07 14 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.03 -0.01 0.01 15 6 -0.05 0.01 0.09 -0.05 0.05 0.02 0.03 -0.02 0.08 16 6 0.05 -0.01 0.06 0.02 0.02 -0.03 0.02 -0.02 0.06 17 1 -0.02 -0.05 0.04 0.02 -0.02 0.00 0.01 0.10 -0.05 18 1 0.01 0.00 0.05 0.01 -0.01 0.00 0.04 -0.04 -0.05 19 1 0.05 -0.02 -0.08 0.02 -0.01 0.01 0.05 -0.01 -0.08 20 1 0.05 -0.03 -0.06 0.02 -0.02 0.01 0.03 0.02 -0.06 21 1 0.05 0.12 0.02 -0.01 0.05 0.03 0.05 -0.01 -0.06 22 1 0.03 0.09 -0.11 0.01 0.04 -0.02 -0.01 -0.01 -0.07 23 1 -0.02 -0.02 0.01 0.03 -0.03 -0.01 -0.14 0.09 0.06 24 1 -0.03 -0.01 0.00 0.04 -0.03 -0.01 -0.26 0.13 0.05 25 1 -0.01 -0.01 -0.02 0.03 -0.04 0.01 -0.10 0.21 -0.05 26 1 0.07 -0.05 0.02 0.03 -0.02 -0.01 -0.15 0.07 0.09 27 1 0.08 0.01 0.00 0.02 -0.01 0.01 0.00 -0.04 -0.20 28 1 0.07 -0.04 0.02 0.01 -0.01 -0.01 0.20 -0.03 0.11 29 1 0.05 -0.02 0.18 0.10 -0.16 0.17 0.23 -0.27 0.28 30 1 -0.16 0.04 0.16 -0.23 0.25 0.18 -0.24 0.16 0.27 31 1 -0.06 0.01 0.02 -0.05 0.08 -0.28 0.08 0.02 -0.25 32 1 0.40 0.02 0.28 -0.38 0.01 -0.28 -0.06 -0.07 0.01 33 1 0.08 0.00 -0.30 0.03 -0.06 0.39 0.02 -0.03 0.19 34 1 -0.27 -0.05 0.28 0.41 0.13 -0.28 0.11 0.05 0.02 35 8 -0.03 0.07 -0.09 0.01 0.02 -0.02 -0.02 -0.04 0.03 36 6 0.01 -0.04 0.06 -0.01 -0.01 0.00 0.00 0.00 -0.02 37 1 0.02 -0.12 0.09 0.00 -0.03 0.00 0.00 0.03 -0.02 38 6 -0.01 0.14 0.00 -0.02 0.04 0.00 0.00 -0.06 0.01 39 6 -0.01 0.03 -0.05 0.01 0.01 0.00 0.02 0.01 -0.04 40 8 -0.07 0.12 -0.01 0.01 0.04 0.01 0.01 -0.07 -0.07 41 1 -0.02 0.21 -0.02 -0.05 0.06 0.00 0.00 -0.08 0.02 42 6 0.01 -0.08 0.07 -0.02 -0.03 0.00 -0.01 0.02 -0.02 43 6 0.03 -0.05 0.03 -0.02 -0.02 0.00 -0.01 0.01 -0.01 44 6 -0.03 -0.08 0.07 -0.01 -0.03 0.00 0.01 0.02 -0.02 45 6 0.02 0.03 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.01 46 1 0.06 -0.07 0.03 -0.03 -0.03 0.01 -0.02 0.02 -0.01 47 6 -0.05 -0.03 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 48 1 -0.05 -0.11 0.10 -0.01 -0.04 -0.01 0.01 0.03 -0.03 49 6 -0.02 0.05 -0.02 0.00 0.02 0.01 0.00 -0.01 0.01 50 1 0.04 0.09 -0.06 -0.01 0.03 0.01 -0.01 -0.02 0.02 51 1 -0.09 -0.03 0.02 0.00 0.00 0.00 0.03 0.01 -0.01 52 1 -0.03 0.13 -0.06 0.00 0.05 0.01 0.01 -0.03 0.02 53 1 0.00 0.16 0.00 0.00 0.04 0.03 0.00 -0.06 0.02 16 17 18 A A A Frequencies -- 213.8697 230.8080 244.9714 Red. masses -- 1.0740 3.4579 1.4522 Frc consts -- 0.0289 0.1085 0.0513 IR Inten -- 0.1499 2.7275 3.0137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.06 0.02 0.07 -0.03 0.00 -0.01 2 8 -0.02 0.00 0.01 0.02 0.04 -0.05 -0.04 0.00 0.02 3 6 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.01 4 8 -0.02 0.00 0.01 0.02 0.03 -0.05 -0.03 -0.01 -0.01 5 6 0.01 0.00 0.00 -0.01 -0.06 -0.04 0.01 -0.03 -0.01 6 8 0.01 0.00 0.00 0.10 0.02 0.02 0.02 -0.04 0.02 7 6 0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.01 8 8 0.01 0.00 0.00 0.10 0.04 0.03 0.01 -0.02 0.02 9 6 0.00 0.00 -0.01 0.01 -0.14 0.00 0.01 0.08 -0.02 10 8 0.01 0.00 -0.01 -0.04 0.01 0.00 0.01 0.01 0.00 11 6 -0.05 0.02 -0.01 0.05 -0.02 -0.02 -0.05 0.02 0.00 12 6 0.03 0.01 0.01 -0.10 0.05 -0.01 0.05 0.00 0.03 13 6 -0.02 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.01 14 6 0.01 0.00 0.00 0.10 0.01 0.05 0.02 -0.01 0.03 15 6 0.01 0.00 0.01 0.14 -0.07 0.13 0.02 0.00 0.04 16 6 0.01 0.00 0.01 0.05 -0.01 0.03 0.07 0.01 -0.02 17 1 -0.01 0.00 0.00 -0.13 -0.09 0.12 -0.04 0.01 -0.01 18 1 0.00 0.00 0.01 -0.06 0.13 0.17 -0.02 -0.02 -0.01 19 1 0.01 0.00 0.00 -0.06 -0.04 -0.03 0.01 -0.04 -0.02 20 1 0.00 0.00 0.00 -0.06 0.04 -0.07 0.02 -0.01 -0.03 21 1 0.00 0.00 -0.01 0.04 -0.28 -0.13 -0.02 0.17 0.06 22 1 0.00 0.00 -0.01 0.02 -0.22 0.19 0.03 0.13 -0.14 23 1 -0.21 0.24 -0.05 0.02 0.05 -0.05 0.07 -0.18 0.05 24 1 0.18 0.04 0.10 0.17 -0.02 0.01 -0.29 0.00 -0.09 25 1 -0.14 -0.23 -0.11 0.01 -0.12 0.01 0.04 0.24 0.02 26 1 0.46 -0.17 -0.20 -0.16 0.10 -0.01 0.12 -0.07 0.03 27 1 0.09 0.24 0.46 -0.15 -0.05 0.01 0.09 0.09 0.07 28 1 -0.39 -0.04 -0.19 -0.12 0.12 -0.02 0.03 -0.02 0.02 29 1 0.03 -0.03 0.03 0.19 -0.07 0.17 -0.16 0.30 -0.15 30 1 -0.01 0.01 0.03 0.06 -0.16 0.14 0.24 -0.26 -0.17 31 1 0.02 0.00 -0.02 0.20 -0.06 0.18 -0.03 -0.05 0.43 32 1 0.00 -0.01 0.00 -0.16 -0.04 -0.10 -0.10 0.05 -0.14 33 1 0.01 -0.01 0.02 0.03 -0.01 0.26 0.09 -0.05 0.14 34 1 0.02 0.00 0.00 0.24 0.03 -0.09 0.26 0.04 -0.14 35 8 0.00 0.00 0.00 -0.13 0.01 -0.07 -0.02 0.00 -0.03 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 -0.06 0.02 0.03 -0.02 0.00 38 6 0.00 0.00 0.00 -0.01 0.06 -0.02 -0.02 0.03 0.03 39 6 0.00 0.00 0.00 -0.05 -0.03 -0.03 -0.01 -0.01 -0.02 40 8 0.01 -0.01 -0.01 -0.14 0.02 -0.01 0.01 0.00 -0.01 41 1 0.00 -0.01 0.00 -0.02 0.11 -0.04 -0.06 0.07 0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.02 53 1 0.00 0.00 0.00 0.01 0.07 -0.01 0.02 0.04 0.08 19 20 21 A A A Frequencies -- 254.7912 256.0552 276.1366 Red. masses -- 1.2794 2.7245 2.8897 Frc consts -- 0.0489 0.1052 0.1298 IR Inten -- 1.0166 3.1477 33.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.01 -0.02 -0.15 0.00 0.22 2 8 0.03 0.00 0.02 0.00 -0.02 -0.01 0.00 0.04 -0.03 3 6 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.04 4 8 0.03 0.00 0.03 0.00 -0.01 -0.01 -0.02 -0.01 -0.04 5 6 0.00 0.00 -0.02 0.00 0.02 -0.01 -0.02 0.00 0.04 6 8 -0.01 -0.01 -0.01 0.01 0.03 -0.02 -0.03 0.00 0.02 7 6 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.03 8 8 -0.04 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.02 9 6 0.00 0.01 -0.01 0.00 -0.05 0.01 0.00 0.00 -0.01 10 8 0.03 -0.03 -0.02 -0.03 0.01 0.02 0.06 -0.06 -0.06 11 6 0.01 0.00 0.01 0.02 -0.03 0.00 -0.01 0.03 -0.01 12 6 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.03 0.05 0.04 13 6 0.02 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.03 -0.02 14 6 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 15 6 -0.05 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.00 -0.02 16 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 0.00 -0.03 17 1 0.02 0.00 0.01 0.05 0.01 -0.03 -0.43 -0.27 0.33 18 1 0.03 0.00 0.02 0.00 -0.03 -0.05 -0.09 0.25 0.51 19 1 0.02 0.00 -0.02 -0.01 0.02 0.01 -0.03 0.00 0.04 20 1 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.03 21 1 0.01 0.01 0.00 0.02 -0.10 -0.04 -0.03 0.02 0.02 22 1 -0.02 0.01 -0.02 0.00 -0.07 0.08 -0.04 0.01 -0.06 23 1 -0.24 0.36 -0.06 0.12 -0.16 0.02 0.00 0.04 -0.03 24 1 0.40 0.04 0.19 -0.10 -0.05 -0.08 -0.01 0.04 0.01 25 1 -0.15 -0.40 -0.11 0.08 0.10 0.06 0.00 0.04 -0.01 26 1 -0.20 0.09 0.06 0.09 -0.05 -0.06 -0.09 0.04 0.11 27 1 -0.05 -0.13 -0.20 0.02 0.03 0.06 -0.05 0.01 0.02 28 1 0.15 0.00 0.07 -0.06 -0.04 -0.05 0.01 0.13 0.06 29 1 -0.15 0.23 -0.09 0.08 -0.14 0.06 0.02 -0.07 0.02 30 1 0.10 -0.13 -0.10 -0.08 0.06 0.06 -0.05 0.07 0.03 31 1 -0.10 -0.02 0.27 0.05 0.00 -0.15 0.00 0.01 -0.11 32 1 -0.08 0.00 -0.04 0.13 -0.05 0.12 0.07 0.04 0.02 33 1 0.00 -0.02 0.09 -0.01 0.01 -0.09 -0.01 0.02 -0.13 34 1 0.08 0.03 -0.04 -0.16 -0.02 0.13 -0.09 -0.04 0.01 35 8 -0.01 0.00 0.00 -0.01 0.02 0.03 0.07 -0.02 -0.05 36 6 0.00 0.01 0.00 0.02 0.05 -0.01 0.01 0.00 0.01 37 1 0.04 0.01 -0.01 0.20 0.06 -0.04 0.04 -0.05 0.02 38 6 -0.01 0.02 0.05 -0.07 0.10 0.25 -0.01 0.06 0.03 39 6 0.01 0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.04 40 8 -0.01 -0.01 -0.03 -0.04 -0.01 0.01 0.17 -0.04 -0.06 41 1 -0.06 0.03 0.06 -0.28 0.14 0.28 -0.06 0.10 0.03 42 6 -0.01 0.00 -0.02 -0.04 0.00 -0.11 -0.01 -0.01 -0.01 43 6 -0.02 0.00 -0.01 -0.07 -0.01 -0.05 -0.01 -0.02 -0.01 44 6 0.01 0.00 -0.02 0.03 -0.02 -0.12 0.00 -0.01 -0.01 45 6 -0.01 0.00 0.01 -0.02 -0.02 0.04 0.00 0.00 0.00 46 1 -0.03 0.00 -0.01 -0.14 -0.01 -0.05 -0.02 -0.03 0.00 47 6 0.02 0.00 -0.01 0.10 0.01 -0.03 0.01 0.00 0.00 48 1 0.01 -0.01 -0.03 0.06 -0.06 -0.16 0.01 -0.03 -0.02 49 6 0.01 0.00 0.01 0.06 0.02 0.04 0.01 0.01 0.00 50 1 -0.02 -0.01 0.02 -0.07 -0.03 0.11 -0.01 0.00 0.01 51 1 0.04 0.01 -0.01 0.18 0.02 -0.04 0.02 0.00 0.00 52 1 0.02 0.01 0.02 0.10 0.04 0.09 0.01 0.03 0.01 53 1 0.02 0.03 0.09 0.07 0.16 0.42 0.01 0.04 0.08 22 23 24 A A A Frequencies -- 283.1551 306.0864 309.5502 Red. masses -- 2.0093 2.5806 3.5427 Frc consts -- 0.0949 0.1424 0.2000 IR Inten -- 2.5184 2.5520 26.7425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.06 -0.02 0.00 0.01 0.07 0.01 -0.04 2 8 -0.08 0.01 0.03 -0.01 0.01 -0.01 0.04 0.00 0.00 3 6 -0.05 -0.03 -0.01 -0.01 0.00 -0.01 0.04 0.02 -0.01 4 8 -0.03 -0.03 -0.07 -0.01 0.00 -0.02 0.02 0.01 0.06 5 6 -0.02 -0.03 0.03 0.00 0.00 0.00 -0.03 -0.03 0.02 6 8 0.01 0.00 0.03 -0.01 -0.02 0.01 -0.11 -0.10 0.07 7 6 0.00 -0.02 0.02 0.00 0.01 0.00 0.01 0.05 0.05 8 8 0.06 0.00 0.04 0.01 0.01 0.02 0.06 0.08 0.13 9 6 -0.02 0.07 0.00 0.00 0.02 -0.02 0.00 0.03 0.01 10 8 -0.06 0.05 0.04 0.01 -0.02 -0.02 0.09 -0.06 -0.06 11 6 -0.02 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.02 0.01 12 6 0.10 -0.01 0.03 0.02 0.00 0.00 -0.03 -0.03 -0.05 13 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 14 6 0.04 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.04 15 6 0.08 -0.04 -0.03 0.02 -0.02 0.01 -0.02 -0.01 0.07 16 6 0.04 0.01 -0.05 0.02 0.00 -0.02 -0.03 0.05 -0.20 17 1 -0.01 0.09 -0.10 -0.04 -0.01 0.01 0.11 0.05 -0.06 18 1 -0.06 -0.06 -0.13 -0.02 0.02 0.02 0.06 -0.04 -0.09 19 1 -0.06 -0.02 0.03 0.01 -0.01 -0.01 0.02 -0.06 -0.03 20 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 0.11 -0.02 21 1 -0.07 0.15 0.07 -0.01 0.06 0.01 -0.02 0.07 0.04 22 1 0.02 0.12 -0.10 -0.02 0.04 -0.06 -0.07 0.04 -0.05 23 1 -0.21 0.25 -0.04 0.02 0.00 -0.01 0.05 -0.09 0.03 24 1 0.25 0.01 0.12 0.06 -0.02 -0.01 -0.04 -0.04 -0.04 25 1 -0.14 -0.30 -0.10 0.01 -0.05 0.02 0.03 0.03 0.04 26 1 -0.08 -0.01 0.19 0.00 0.00 0.01 0.03 0.02 -0.14 27 1 0.12 -0.01 -0.23 0.02 0.01 -0.03 -0.04 -0.04 0.02 28 1 0.36 0.00 0.16 0.05 0.00 0.01 -0.13 -0.08 -0.10 29 1 0.15 -0.23 0.05 0.03 -0.04 0.03 0.09 -0.08 0.17 30 1 -0.03 0.07 0.06 -0.01 -0.03 0.02 -0.15 0.02 0.15 31 1 0.15 0.00 -0.23 0.04 -0.02 0.01 0.00 0.00 0.00 32 1 0.13 0.08 0.00 0.02 0.05 -0.02 0.10 0.31 -0.14 33 1 0.05 0.02 -0.19 0.04 -0.01 -0.04 -0.03 0.10 -0.54 34 1 -0.04 -0.06 -0.02 0.03 -0.01 -0.03 -0.15 -0.21 -0.22 35 8 0.00 0.00 -0.04 -0.02 0.01 0.03 -0.16 0.01 0.01 36 6 0.00 -0.01 0.01 0.00 0.26 -0.06 0.01 -0.01 0.01 37 1 0.02 -0.06 0.02 -0.05 0.67 -0.19 0.02 -0.07 0.03 38 6 -0.01 0.04 0.01 0.05 -0.08 0.03 -0.02 0.06 0.00 39 6 -0.02 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.02 40 8 0.02 0.01 0.03 -0.02 0.00 0.00 0.00 -0.07 -0.05 41 1 -0.03 0.08 0.00 0.12 -0.35 0.11 -0.03 0.11 -0.01 42 6 0.00 0.00 -0.01 0.01 -0.02 0.02 0.01 0.01 0.00 43 6 0.00 0.01 0.00 0.00 -0.11 0.03 0.01 0.02 -0.01 44 6 0.00 0.01 -0.01 -0.02 -0.13 0.04 0.01 0.02 -0.01 45 6 0.00 0.01 0.00 0.00 -0.06 0.00 0.01 0.00 -0.01 46 1 0.00 0.01 0.00 0.01 -0.14 0.03 0.02 0.03 -0.01 47 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 48 1 0.00 0.01 -0.01 -0.03 -0.17 0.06 0.02 0.03 -0.01 49 6 0.00 -0.01 0.00 0.00 0.13 -0.02 0.01 -0.02 0.00 50 1 0.00 0.01 0.00 0.00 -0.08 -0.01 0.01 0.00 0.00 51 1 0.01 -0.01 0.00 -0.03 0.03 0.00 0.01 0.00 -0.01 52 1 0.00 -0.02 0.01 0.01 0.31 -0.05 0.01 -0.05 0.00 53 1 0.00 0.03 0.03 -0.01 0.04 -0.10 -0.01 0.10 0.00 25 26 27 A A A Frequencies -- 331.0488 345.8207 349.0181 Red. masses -- 4.6663 3.2183 3.1708 Frc consts -- 0.3013 0.2268 0.2276 IR Inten -- 42.1601 22.5252 6.6283 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.05 0.02 -0.04 0.04 0.07 -0.04 -0.07 2 8 -0.03 -0.06 0.08 -0.04 -0.05 0.05 0.09 -0.03 -0.03 3 6 0.04 0.06 0.02 0.02 0.01 0.00 0.01 -0.08 0.03 4 8 0.03 0.05 -0.03 0.01 0.03 -0.08 0.04 -0.06 0.03 5 6 -0.03 -0.03 0.01 0.03 0.00 -0.07 -0.03 -0.05 -0.01 6 8 0.04 0.07 -0.02 -0.07 -0.13 -0.01 0.02 0.01 0.00 7 6 -0.01 -0.03 0.01 0.00 0.07 -0.06 -0.03 -0.02 -0.01 8 8 -0.02 -0.03 -0.04 0.03 0.09 0.02 0.00 0.00 0.01 9 6 0.03 -0.07 0.08 0.04 -0.10 0.03 -0.01 0.03 0.04 10 8 -0.03 0.14 0.07 -0.05 0.12 0.06 -0.05 0.00 0.09 11 6 -0.07 -0.08 -0.01 -0.06 0.02 -0.03 -0.02 0.19 -0.01 12 6 0.10 -0.05 -0.03 0.05 0.01 0.06 -0.13 0.03 0.12 13 6 0.00 -0.02 0.03 0.00 -0.01 0.00 0.04 -0.03 0.01 14 6 0.00 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.01 15 6 -0.04 0.07 -0.01 -0.06 0.01 0.10 0.00 0.02 -0.02 16 6 -0.08 -0.01 0.06 -0.04 0.01 -0.09 -0.03 0.01 -0.02 17 1 0.05 -0.01 0.05 0.00 -0.04 0.04 0.16 0.03 -0.10 18 1 0.11 -0.08 0.06 0.06 -0.05 0.07 -0.01 -0.08 -0.17 19 1 -0.11 0.01 0.03 0.13 -0.05 -0.14 -0.10 -0.03 -0.01 20 1 0.01 -0.04 -0.02 -0.05 0.12 -0.09 -0.02 0.00 -0.04 21 1 0.04 -0.23 -0.07 0.15 -0.36 -0.20 0.00 0.09 0.09 22 1 0.11 -0.14 0.29 0.06 -0.24 0.37 0.02 0.07 -0.03 23 1 -0.14 -0.14 0.10 -0.11 0.03 0.01 -0.01 0.28 -0.09 24 1 -0.12 -0.11 -0.10 -0.12 0.03 -0.01 -0.15 0.27 0.19 25 1 -0.07 -0.07 -0.08 -0.05 0.05 -0.13 0.03 0.30 -0.14 26 1 0.12 -0.07 -0.03 0.02 -0.06 0.15 -0.17 0.04 0.15 27 1 0.15 0.04 -0.13 0.07 0.06 0.01 -0.21 -0.11 0.30 28 1 0.18 -0.17 0.01 0.13 0.07 0.10 -0.24 0.27 0.06 29 1 -0.06 0.12 -0.03 0.03 0.13 0.17 -0.01 0.00 -0.03 30 1 0.01 0.09 -0.03 -0.15 -0.07 0.12 0.02 0.06 -0.02 31 1 -0.10 0.05 0.01 -0.11 -0.01 0.20 -0.01 0.02 -0.06 32 1 -0.13 -0.14 0.03 -0.02 0.10 -0.08 -0.03 0.01 -0.02 33 1 -0.14 0.06 0.16 -0.06 0.05 -0.19 -0.05 0.04 -0.05 34 1 -0.08 0.02 0.06 -0.08 -0.11 -0.11 -0.05 -0.04 -0.02 35 8 -0.18 0.02 -0.04 0.16 -0.02 -0.01 0.05 -0.03 -0.12 36 6 0.00 0.09 -0.03 0.00 0.00 0.01 0.01 0.08 -0.01 37 1 -0.03 0.11 -0.03 0.00 0.03 0.00 0.01 0.08 -0.01 38 6 -0.01 0.17 -0.09 0.01 -0.04 0.02 0.00 0.09 -0.02 39 6 0.01 -0.04 -0.01 0.03 0.01 -0.03 0.00 -0.10 -0.01 40 8 0.15 -0.20 -0.09 -0.03 0.04 -0.02 0.00 -0.07 -0.01 41 1 0.00 0.17 -0.10 0.02 -0.07 0.03 -0.01 0.12 -0.02 42 6 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.02 0.00 43 6 0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 44 6 0.00 -0.02 0.03 0.00 -0.01 0.00 -0.01 -0.03 0.01 45 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 46 1 0.05 -0.03 0.02 -0.01 -0.01 0.00 0.00 -0.04 0.01 47 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 48 1 0.00 -0.02 0.04 0.00 -0.01 0.00 -0.01 -0.05 0.01 49 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.03 0.00 50 1 0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.03 0.00 51 1 -0.03 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 52 1 0.00 0.07 -0.04 0.00 0.02 0.00 0.00 0.08 -0.01 53 1 -0.01 0.25 -0.13 -0.01 -0.09 0.03 0.01 0.07 0.00 28 29 30 A A A Frequencies -- 379.8304 391.3288 402.1174 Red. masses -- 3.6358 4.9776 3.1401 Frc consts -- 0.3090 0.4491 0.2992 IR Inten -- 5.4840 25.9927 39.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.03 0.06 -0.04 0.04 0.00 0.06 0.03 2 8 0.07 0.09 0.02 -0.02 -0.06 0.05 -0.01 0.05 0.11 3 6 -0.03 0.00 0.03 0.06 0.04 -0.04 0.03 0.01 -0.03 4 8 0.03 -0.01 0.14 0.04 0.05 -0.07 0.07 0.03 -0.03 5 6 -0.02 -0.01 -0.05 0.01 0.11 0.06 0.00 -0.06 0.02 6 8 -0.03 -0.04 -0.01 -0.05 0.04 0.09 0.09 0.03 0.04 7 6 -0.06 0.04 -0.05 -0.02 -0.02 0.11 0.01 -0.09 0.04 8 8 -0.03 0.05 -0.01 -0.07 -0.07 0.05 0.05 -0.07 0.06 9 6 -0.06 0.04 0.01 -0.04 -0.02 0.05 0.00 0.02 -0.01 10 8 -0.13 0.06 0.07 0.07 0.01 -0.07 0.03 0.01 -0.03 11 6 -0.04 -0.10 0.06 -0.03 0.01 -0.03 -0.09 -0.06 -0.02 12 6 -0.04 -0.06 -0.14 0.03 0.02 0.04 -0.02 0.01 -0.07 13 6 0.04 0.03 0.09 0.01 0.00 -0.01 0.06 0.04 0.05 14 6 -0.02 0.00 -0.01 -0.05 -0.02 0.06 0.05 -0.01 0.05 15 6 0.05 -0.09 -0.01 0.04 -0.10 -0.09 -0.01 0.12 -0.02 16 6 0.10 0.03 -0.01 0.13 0.03 0.02 -0.12 -0.04 -0.03 17 1 -0.06 0.07 0.03 0.03 -0.05 0.05 -0.05 0.11 0.00 18 1 -0.07 0.11 0.03 0.14 -0.06 0.09 0.03 0.03 0.03 19 1 0.00 -0.02 -0.08 0.09 0.10 0.14 -0.04 -0.02 0.08 20 1 -0.07 0.06 -0.07 0.02 -0.08 0.15 0.01 -0.09 0.02 21 1 -0.02 0.04 0.00 -0.11 -0.06 0.02 -0.10 0.13 0.09 22 1 -0.03 0.04 0.02 -0.07 -0.04 0.08 0.04 0.09 -0.15 23 1 -0.09 -0.20 0.18 -0.07 0.00 0.01 -0.24 -0.15 0.18 24 1 -0.04 -0.15 -0.08 -0.10 0.01 -0.04 -0.18 -0.10 -0.17 25 1 -0.05 -0.12 0.06 -0.02 0.04 -0.11 -0.09 -0.06 -0.18 26 1 0.02 0.14 -0.39 0.02 -0.05 0.11 -0.01 0.14 -0.19 27 1 -0.08 -0.14 -0.14 0.05 0.05 0.02 -0.06 -0.07 -0.06 28 1 -0.19 -0.31 -0.20 0.09 0.07 0.06 -0.10 -0.10 -0.10 29 1 0.05 -0.19 -0.01 -0.08 -0.30 -0.17 -0.04 0.15 -0.05 30 1 0.02 -0.16 -0.02 0.12 -0.05 -0.12 0.08 0.29 -0.01 31 1 0.18 -0.06 -0.01 0.19 -0.05 -0.20 -0.16 0.09 -0.12 32 1 0.12 0.13 0.00 0.16 0.17 0.03 -0.15 -0.09 -0.04 33 1 0.19 -0.09 -0.03 0.26 -0.15 -0.01 -0.25 0.15 -0.07 34 1 0.15 0.10 -0.02 0.21 0.13 0.01 -0.20 -0.22 -0.05 35 8 0.14 -0.03 -0.06 0.12 0.01 0.04 0.06 -0.05 -0.08 36 6 0.01 0.01 0.00 0.02 0.01 -0.01 0.00 0.01 0.01 37 1 0.01 -0.02 0.01 0.00 -0.03 0.00 0.01 0.02 0.01 38 6 0.01 0.03 -0.03 0.02 0.11 -0.08 0.00 -0.05 0.05 39 6 -0.01 -0.03 -0.02 0.01 0.08 -0.05 0.00 -0.04 -0.06 40 8 0.05 -0.05 -0.04 -0.26 -0.13 -0.14 -0.12 0.06 -0.02 41 1 0.02 0.06 -0.04 0.05 0.12 -0.10 -0.01 -0.05 0.05 42 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 43 6 -0.01 -0.02 0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 44 6 -0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 45 6 -0.01 0.00 0.01 -0.02 0.02 0.01 0.00 -0.01 0.00 46 1 -0.02 -0.04 0.01 -0.04 -0.04 0.01 0.00 -0.03 0.00 47 6 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.00 48 1 -0.01 -0.02 0.00 -0.01 0.02 -0.02 0.00 -0.02 0.00 49 6 -0.01 0.02 0.01 -0.02 0.01 0.01 0.01 0.01 0.00 50 1 -0.01 0.00 0.01 -0.02 0.03 0.01 0.00 -0.01 0.01 51 1 -0.01 -0.03 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 52 1 -0.01 0.05 0.00 -0.02 0.03 0.02 0.01 0.03 0.00 53 1 0.01 -0.02 -0.01 0.01 0.08 -0.09 -0.01 -0.11 0.07 31 32 33 A A A Frequencies -- 407.4116 421.0642 437.1353 Red. masses -- 4.4183 2.9156 3.5987 Frc consts -- 0.4321 0.3046 0.4052 IR Inten -- 78.4492 1.8536 0.8714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.07 0.00 0.00 0.00 -0.02 0.06 -0.06 2 8 -0.06 0.08 -0.09 -0.01 0.01 0.00 -0.07 0.06 0.09 3 6 -0.07 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.05 0.03 4 8 -0.11 -0.03 0.05 0.00 0.00 0.00 0.04 -0.02 -0.08 5 6 0.06 0.02 0.01 0.01 0.01 0.00 -0.10 0.01 0.04 6 8 0.01 -0.05 -0.02 0.00 -0.01 0.00 -0.10 0.04 -0.03 7 6 0.10 -0.02 0.01 0.00 0.00 0.00 0.07 0.05 0.04 8 8 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 9 6 0.09 -0.01 -0.02 0.00 0.00 0.00 0.12 -0.03 0.08 10 8 0.03 -0.05 0.03 -0.01 0.00 0.00 0.16 -0.10 0.03 11 6 0.07 -0.04 0.04 0.00 -0.01 0.00 -0.04 -0.03 -0.08 12 6 0.01 0.03 -0.04 0.00 0.01 -0.01 -0.03 0.08 -0.03 13 6 -0.08 0.03 -0.02 0.00 0.01 0.00 0.06 0.06 -0.01 14 6 0.05 -0.03 -0.02 0.00 0.00 0.00 -0.06 0.02 -0.07 15 6 -0.06 0.09 0.06 0.00 0.00 0.00 -0.04 -0.07 0.03 16 6 -0.07 -0.07 -0.01 0.00 0.00 0.00 0.04 0.03 0.05 17 1 0.00 0.10 -0.09 0.00 0.01 0.00 0.12 0.25 -0.15 18 1 -0.17 0.05 -0.16 0.00 0.00 0.00 -0.09 -0.09 -0.27 19 1 0.11 0.00 -0.01 0.02 0.00 0.00 -0.17 0.02 0.00 20 1 0.08 -0.02 0.04 0.00 0.00 0.01 0.12 0.04 -0.02 21 1 0.09 0.03 0.02 0.00 0.01 0.00 0.18 -0.10 0.02 22 1 0.09 0.01 -0.06 0.00 0.01 -0.01 0.04 -0.08 0.15 23 1 0.18 -0.03 -0.05 -0.01 -0.01 0.01 -0.18 -0.11 0.09 24 1 0.24 -0.06 0.02 0.00 -0.01 -0.02 -0.09 -0.08 -0.23 25 1 0.03 -0.12 0.27 0.00 -0.01 0.00 -0.05 -0.07 -0.21 26 1 0.03 0.01 -0.05 0.00 0.01 -0.01 -0.07 0.16 -0.07 27 1 0.05 0.09 -0.10 0.00 0.00 -0.01 -0.08 -0.03 0.01 28 1 0.04 -0.05 -0.03 0.00 0.00 -0.01 -0.09 0.13 -0.07 29 1 0.02 0.28 0.11 0.00 0.01 0.00 0.02 -0.04 0.08 30 1 -0.09 0.11 0.09 0.00 0.01 0.00 -0.14 -0.22 0.03 31 1 -0.23 0.04 0.12 -0.01 0.00 0.00 0.05 -0.06 0.14 32 1 -0.10 -0.19 -0.02 0.00 0.00 0.00 0.08 -0.03 0.08 33 1 -0.17 0.06 0.04 0.00 0.00 0.00 0.12 -0.09 0.12 34 1 -0.12 -0.13 0.00 0.00 -0.01 -0.01 0.07 0.21 0.11 35 8 0.17 0.02 0.05 0.03 0.00 0.01 0.01 -0.03 -0.07 36 6 0.02 0.03 -0.01 0.00 -0.03 0.00 0.03 0.00 0.01 37 1 0.01 -0.04 0.01 -0.01 -0.01 -0.01 0.05 -0.06 0.03 38 6 0.01 0.17 -0.09 -0.01 0.04 -0.03 0.04 0.01 0.00 39 6 0.00 0.01 0.08 0.00 0.00 0.01 -0.06 -0.07 0.03 40 8 -0.11 -0.18 0.00 -0.02 -0.02 0.00 0.04 0.01 0.06 41 1 0.03 0.21 -0.11 -0.02 0.05 -0.03 0.04 0.07 -0.02 42 6 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.02 43 6 -0.01 -0.03 0.01 0.02 0.22 -0.02 -0.02 0.00 0.00 44 6 -0.01 0.01 -0.01 -0.02 -0.20 0.04 -0.02 -0.02 -0.01 45 6 -0.01 0.01 0.01 -0.02 -0.17 0.02 -0.02 -0.01 0.02 46 1 -0.03 -0.08 0.02 0.06 0.51 -0.06 -0.04 -0.01 0.01 47 6 -0.01 -0.04 0.00 0.01 0.21 -0.02 -0.01 -0.01 0.00 48 1 -0.01 0.02 -0.01 -0.04 -0.43 0.06 -0.02 -0.04 -0.01 49 6 -0.02 0.03 0.01 -0.01 -0.03 0.00 -0.02 0.03 0.01 50 1 -0.01 0.02 0.00 -0.03 -0.37 0.03 -0.02 -0.04 0.02 51 1 -0.01 -0.08 0.01 0.02 0.46 -0.05 0.00 -0.03 0.00 52 1 -0.01 0.06 0.01 -0.02 -0.05 0.00 -0.01 0.05 0.02 53 1 0.00 0.15 -0.09 0.00 0.05 -0.03 0.04 -0.03 0.02 34 35 36 A A A Frequencies -- 459.4477 463.3874 484.7610 Red. masses -- 4.1405 4.4684 3.0054 Frc consts -- 0.5150 0.5653 0.4161 IR Inten -- 14.9552 103.6306 9.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.02 -0.02 0.06 -0.03 0.02 -0.01 2 8 0.01 -0.02 -0.02 0.00 -0.02 0.13 -0.05 0.03 0.01 3 6 0.01 0.02 -0.01 -0.01 -0.05 0.00 -0.01 -0.03 0.03 4 8 -0.01 0.02 0.02 0.11 -0.03 -0.10 -0.02 -0.02 0.00 5 6 0.00 -0.01 -0.01 0.10 0.03 -0.01 0.09 0.00 -0.05 6 8 0.03 0.01 0.00 0.01 -0.06 -0.06 0.15 0.01 0.06 7 6 -0.01 0.00 -0.01 -0.03 0.02 -0.05 0.01 0.12 -0.06 8 8 0.00 0.00 0.01 0.03 0.05 -0.03 -0.15 0.03 0.02 9 6 -0.02 0.00 -0.01 -0.12 0.02 -0.13 0.04 -0.03 -0.01 10 8 -0.02 0.03 -0.01 -0.13 -0.09 -0.05 0.01 -0.05 0.03 11 6 0.01 0.01 0.02 -0.04 -0.01 -0.10 0.01 -0.02 -0.03 12 6 0.01 -0.02 0.01 -0.03 0.02 0.01 0.00 0.05 -0.01 13 6 -0.02 -0.01 0.00 0.14 0.00 0.01 -0.01 0.03 -0.02 14 6 0.00 -0.01 0.01 0.03 -0.01 -0.05 -0.04 -0.07 0.16 15 6 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.05 0.00 -0.08 16 6 -0.03 -0.02 -0.02 0.01 -0.03 -0.01 0.03 -0.03 -0.06 17 1 0.00 -0.05 0.03 -0.11 -0.02 0.06 -0.01 0.05 -0.02 18 1 0.04 0.01 0.05 0.03 -0.02 0.11 -0.05 0.00 -0.05 19 1 -0.01 -0.01 0.00 0.14 0.00 -0.06 0.06 -0.02 -0.16 20 1 -0.02 0.00 -0.01 -0.13 0.04 0.05 0.03 0.09 -0.04 21 1 -0.03 0.00 -0.02 -0.10 0.17 0.01 0.22 -0.19 -0.16 22 1 0.00 0.00 0.00 -0.15 0.09 -0.31 -0.05 -0.14 0.20 23 1 0.05 0.02 -0.03 -0.23 -0.05 0.10 0.01 -0.04 0.00 24 1 0.02 0.02 0.05 -0.19 -0.02 -0.17 0.05 -0.04 -0.08 25 1 0.01 0.01 0.06 -0.02 0.01 -0.38 0.00 -0.05 0.01 26 1 0.02 -0.05 0.03 -0.09 0.11 -0.02 -0.01 0.04 0.00 27 1 0.03 0.02 -0.01 -0.11 -0.15 0.10 -0.01 0.04 0.00 28 1 0.04 -0.03 0.02 -0.11 0.13 -0.04 -0.01 0.08 -0.02 29 1 -0.02 0.02 -0.01 0.07 0.08 0.07 -0.25 -0.10 -0.24 30 1 0.01 0.05 0.00 -0.07 -0.02 0.04 0.21 0.24 -0.13 31 1 -0.05 0.01 -0.03 -0.05 -0.01 0.07 -0.11 0.00 -0.27 32 1 -0.01 0.00 -0.01 -0.01 -0.07 -0.02 0.01 0.28 -0.09 33 1 -0.03 0.00 -0.05 -0.02 0.00 0.01 0.10 -0.09 -0.24 34 1 -0.06 -0.06 -0.02 0.00 -0.03 -0.01 0.10 -0.20 -0.18 35 8 -0.06 -0.01 -0.01 -0.02 0.09 0.15 -0.03 0.00 -0.01 36 6 0.23 -0.04 0.07 0.03 0.01 -0.01 -0.01 0.00 0.00 37 1 0.32 -0.24 0.12 0.03 0.03 -0.02 -0.01 -0.05 0.02 38 6 0.29 -0.02 -0.03 0.02 0.10 -0.06 -0.02 0.01 0.00 39 6 0.01 0.01 -0.01 0.05 0.01 0.15 0.03 -0.05 0.04 40 8 0.03 0.03 0.01 0.00 -0.08 0.13 0.02 -0.01 0.06 41 1 0.45 0.10 -0.10 0.04 0.06 -0.05 -0.03 0.06 -0.02 42 6 0.01 0.05 -0.12 0.01 -0.02 -0.01 0.00 0.04 0.00 43 6 -0.11 0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 44 6 -0.11 -0.05 -0.12 -0.01 0.03 -0.02 0.01 0.00 0.00 45 6 -0.10 -0.03 0.11 -0.01 0.03 0.01 0.00 -0.02 0.00 46 1 -0.27 -0.02 0.01 -0.03 -0.01 0.01 0.01 -0.03 0.00 47 6 -0.07 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.00 48 1 -0.11 -0.12 -0.11 -0.01 0.07 -0.02 0.01 -0.04 0.00 49 6 -0.12 0.08 0.11 -0.02 -0.02 0.02 0.01 0.02 -0.01 50 1 -0.11 -0.11 0.12 0.00 0.06 0.00 0.00 -0.06 0.00 51 1 0.07 -0.08 -0.02 0.01 0.00 -0.01 -0.01 -0.05 0.01 52 1 -0.09 0.16 0.14 -0.02 -0.04 0.02 0.01 0.04 -0.01 53 1 0.20 -0.11 -0.12 0.02 0.22 -0.12 -0.01 0.00 0.01 37 38 39 A A A Frequencies -- 494.2776 512.9917 531.1181 Red. masses -- 2.7714 3.5850 3.6717 Frc consts -- 0.3989 0.5559 0.6102 IR Inten -- 5.3607 8.2812 31.4829 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.09 -0.04 0.06 -0.05 0.03 -0.03 2 8 0.00 -0.02 0.01 -0.08 -0.09 0.07 0.02 0.06 -0.03 3 6 0.01 0.02 0.00 0.02 0.03 0.08 -0.01 -0.02 -0.02 4 8 0.01 0.02 0.00 -0.03 0.05 0.13 0.01 -0.03 -0.09 5 6 0.01 0.01 0.01 -0.03 -0.07 -0.05 0.03 -0.01 -0.01 6 8 -0.02 -0.01 -0.01 -0.01 -0.07 -0.01 -0.07 -0.13 0.05 7 6 -0.01 -0.01 0.00 -0.08 -0.06 -0.04 0.03 -0.03 -0.03 8 8 0.01 0.00 -0.01 -0.05 -0.02 -0.04 -0.14 -0.10 -0.09 9 6 -0.03 0.00 -0.02 -0.05 0.01 0.01 0.08 -0.03 -0.02 10 8 -0.02 0.00 -0.02 -0.02 -0.08 0.03 0.04 0.01 -0.01 11 6 0.00 0.00 0.00 0.07 -0.05 -0.11 -0.03 0.02 0.05 12 6 0.01 0.00 0.00 0.02 0.19 -0.03 -0.01 -0.08 0.01 13 6 0.00 0.00 0.00 -0.04 0.09 -0.10 0.02 -0.04 0.04 14 6 0.01 0.01 -0.03 0.03 0.07 0.02 0.02 0.12 0.08 15 6 0.01 0.00 0.01 0.11 0.03 0.01 0.18 0.06 0.02 16 6 0.00 0.01 0.01 -0.05 0.09 0.00 -0.10 0.18 0.02 17 1 0.01 -0.03 0.02 0.20 0.00 0.04 -0.08 0.03 -0.03 18 1 0.04 0.00 0.04 0.13 -0.14 0.00 -0.09 0.07 -0.03 19 1 0.02 0.00 0.01 0.00 -0.08 -0.03 0.11 -0.05 -0.06 20 1 -0.02 -0.01 0.02 -0.07 -0.04 -0.08 0.13 -0.12 0.00 21 1 -0.06 0.04 0.01 -0.04 0.14 0.13 0.11 -0.10 -0.09 22 1 -0.02 0.03 -0.07 -0.05 0.07 -0.14 0.09 -0.07 0.08 23 1 0.01 0.00 -0.01 0.12 -0.15 -0.07 -0.06 0.07 0.04 24 1 0.00 0.00 0.00 0.22 -0.13 -0.30 -0.11 0.05 0.14 25 1 0.00 0.00 0.00 0.02 -0.15 0.11 -0.01 0.07 -0.05 26 1 0.01 -0.02 0.02 0.02 0.04 0.11 -0.01 -0.01 -0.06 27 1 0.01 0.02 0.00 0.05 0.28 0.01 -0.02 -0.12 -0.01 28 1 0.02 0.00 0.01 0.08 0.35 0.00 -0.04 -0.16 0.00 29 1 0.04 0.01 0.04 0.08 -0.07 -0.01 0.06 -0.15 -0.07 30 1 -0.03 -0.05 0.02 0.10 -0.04 -0.01 0.24 -0.03 -0.05 31 1 0.03 0.00 0.04 0.24 0.06 0.02 0.44 0.13 0.01 32 1 0.00 -0.03 0.01 -0.09 0.06 -0.02 -0.17 0.16 -0.02 33 1 -0.01 0.02 0.03 -0.13 0.20 0.00 -0.23 0.36 0.00 34 1 -0.01 0.03 0.02 -0.08 0.00 -0.02 -0.14 0.00 -0.03 35 8 -0.01 0.00 0.02 0.05 -0.02 -0.03 0.00 0.02 0.04 36 6 -0.06 -0.04 0.04 0.01 0.01 0.00 0.02 0.00 0.00 37 1 -0.09 -0.38 0.16 0.02 0.02 0.00 0.02 0.00 0.00 38 6 -0.06 -0.02 -0.02 0.01 0.00 0.01 0.01 0.02 0.00 39 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.01 0.04 40 8 -0.01 0.00 0.02 0.02 -0.01 -0.01 0.00 -0.01 0.04 41 1 -0.08 0.21 -0.10 0.01 0.00 0.01 0.01 0.01 -0.01 42 6 -0.01 0.27 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 43 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.03 -0.03 0.03 0.00 0.01 0.00 -0.01 0.00 -0.01 45 6 0.01 -0.14 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 46 1 0.05 -0.19 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 47 6 0.02 -0.10 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 48 1 0.03 -0.30 0.02 0.00 0.03 0.00 -0.01 -0.01 0.00 49 6 0.07 0.16 -0.06 -0.01 -0.01 0.01 -0.01 0.01 0.01 50 1 -0.03 -0.40 0.03 0.00 0.03 0.00 0.00 -0.01 0.00 51 1 -0.04 -0.34 0.04 0.00 0.02 0.00 0.00 -0.01 0.00 52 1 0.08 0.28 -0.08 -0.01 -0.02 0.01 -0.01 0.01 0.01 53 1 -0.07 -0.25 0.08 0.01 -0.01 0.01 0.01 0.05 -0.02 40 41 42 A A A Frequencies -- 564.2745 577.5824 612.9153 Red. masses -- 5.1497 3.4812 5.9001 Frc consts -- 0.9661 0.6842 1.3059 IR Inten -- 8.5926 14.1457 18.8923 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.05 0.03 0.01 0.01 -0.06 -0.04 -0.02 2 8 0.06 -0.02 -0.06 0.02 0.00 -0.02 -0.03 -0.06 0.05 3 6 0.06 0.09 0.00 0.01 0.02 0.01 -0.04 0.04 -0.08 4 8 -0.01 0.15 -0.10 0.00 0.04 -0.04 0.03 -0.03 0.24 5 6 -0.08 -0.13 0.01 -0.02 -0.04 0.00 -0.08 -0.03 0.05 6 8 0.02 0.02 -0.04 0.01 0.00 -0.01 -0.06 0.07 0.06 7 6 -0.04 0.01 -0.04 -0.01 0.00 -0.01 0.11 -0.03 -0.08 8 8 -0.01 0.04 0.00 -0.01 0.01 -0.01 0.02 -0.05 0.07 9 6 -0.04 -0.01 -0.07 -0.01 0.00 -0.01 0.14 0.00 -0.27 10 8 0.06 -0.04 -0.12 0.02 -0.02 -0.02 -0.01 0.22 -0.16 11 6 -0.07 0.01 0.15 -0.02 0.00 0.04 0.08 -0.01 -0.13 12 6 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.03 0.03 13 6 -0.13 0.02 0.04 -0.03 0.01 0.01 0.09 -0.03 -0.04 14 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.05 15 6 -0.03 -0.03 -0.01 0.00 -0.01 0.00 -0.05 -0.03 0.00 16 6 0.00 0.03 0.00 0.00 0.01 0.01 -0.02 0.07 0.03 17 1 0.13 -0.08 0.09 0.04 -0.01 0.02 -0.14 -0.06 -0.02 18 1 0.19 0.05 0.13 0.03 0.01 0.02 0.04 -0.06 0.06 19 1 -0.25 -0.10 -0.05 -0.06 -0.03 -0.02 -0.23 0.01 0.03 20 1 -0.07 0.07 -0.11 -0.02 0.01 -0.03 0.13 -0.05 -0.10 21 1 -0.05 0.00 -0.06 0.00 0.01 0.00 0.06 -0.17 -0.43 22 1 -0.09 -0.01 -0.10 -0.03 0.00 -0.03 0.24 -0.08 -0.06 23 1 0.02 0.03 0.06 0.00 0.01 0.02 0.07 -0.02 -0.12 24 1 -0.04 0.02 0.20 -0.02 0.01 0.06 0.09 -0.01 -0.15 25 1 -0.07 0.03 0.27 -0.02 0.01 0.07 0.08 -0.02 -0.16 26 1 0.12 -0.09 -0.03 0.03 -0.02 -0.01 -0.06 -0.04 0.09 27 1 0.14 0.21 -0.16 0.03 0.05 -0.04 -0.06 -0.13 0.13 28 1 0.13 -0.23 0.04 0.03 -0.06 0.01 -0.04 0.16 0.00 29 1 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 -0.10 -0.10 -0.04 30 1 -0.05 -0.06 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 31 1 -0.01 -0.03 0.00 0.01 0.00 0.00 0.02 -0.01 -0.03 32 1 0.02 0.07 0.01 -0.01 0.01 -0.01 -0.01 0.11 0.03 33 1 0.04 -0.02 -0.01 0.01 -0.01 0.02 0.02 0.02 0.03 34 1 0.01 0.07 0.01 0.03 0.02 0.00 0.00 0.12 0.03 35 8 0.08 -0.05 -0.07 0.02 0.02 -0.02 0.04 -0.01 -0.02 36 6 0.02 0.01 -0.11 -0.06 0.08 0.27 0.00 0.02 0.02 37 1 0.02 0.03 -0.11 -0.03 0.08 0.26 0.00 0.01 0.02 38 6 -0.04 0.05 0.00 0.06 0.02 -0.02 0.00 0.02 -0.01 39 6 -0.02 -0.17 0.13 -0.01 -0.05 0.04 -0.08 -0.07 0.08 40 8 -0.04 -0.04 0.22 0.00 -0.02 0.04 -0.02 -0.03 0.11 41 1 -0.23 0.07 0.03 0.53 0.02 -0.13 0.03 0.03 -0.02 42 6 0.06 -0.01 -0.01 -0.16 -0.04 0.03 -0.01 -0.01 0.00 43 6 0.04 0.00 0.06 -0.10 -0.03 -0.15 -0.01 0.00 -0.01 44 6 -0.01 0.01 0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 45 6 0.02 0.01 0.03 -0.04 0.02 -0.08 0.00 0.00 -0.01 46 1 0.01 0.00 0.06 -0.02 0.02 -0.16 0.00 0.02 -0.01 47 6 -0.04 0.00 -0.01 0.10 0.03 0.04 0.01 0.00 0.01 48 1 -0.04 0.02 0.07 0.13 0.02 -0.20 0.01 0.00 -0.01 49 6 -0.06 0.00 0.02 0.15 -0.06 -0.05 0.01 0.00 -0.01 50 1 0.05 0.01 -0.04 -0.12 0.13 0.07 -0.01 0.02 0.01 51 1 -0.02 0.01 -0.01 0.04 0.13 0.03 0.00 0.02 0.00 52 1 -0.06 0.00 0.01 0.16 -0.06 -0.03 0.01 0.01 -0.01 53 1 0.09 0.10 0.14 -0.24 -0.14 -0.35 -0.02 0.01 -0.03 43 44 45 A A A Frequencies -- 634.8610 643.0617 657.6893 Red. masses -- 6.4107 4.9402 4.3966 Frc consts -- 1.5224 1.2037 1.1205 IR Inten -- 0.1054 16.7403 13.5515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.04 0.00 2 8 0.00 0.00 0.00 -0.05 0.00 0.01 0.03 -0.01 0.00 3 6 0.00 0.00 0.00 0.04 0.02 -0.08 0.03 -0.08 -0.04 4 8 0.00 0.00 0.00 0.01 -0.02 0.10 -0.05 -0.05 -0.01 5 6 -0.01 -0.01 0.00 0.09 0.08 0.10 0.23 0.09 0.01 6 8 0.00 0.00 0.00 -0.04 -0.08 0.02 0.02 -0.02 -0.05 7 6 0.00 0.00 0.00 0.04 0.17 0.18 0.12 -0.03 0.10 8 8 0.00 0.00 0.00 -0.08 0.02 -0.16 0.05 -0.03 0.07 9 6 0.00 0.00 0.00 -0.13 0.06 0.09 0.01 -0.03 -0.05 10 8 0.00 0.00 0.00 0.02 0.08 -0.10 -0.09 0.01 0.03 11 6 0.00 0.00 0.00 0.02 0.00 -0.04 -0.04 -0.01 0.08 12 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.13 -0.05 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.05 0.01 14 6 0.00 0.00 0.00 0.08 -0.01 -0.09 -0.08 0.05 -0.04 15 6 0.00 0.00 0.00 0.11 0.08 0.02 -0.12 -0.09 -0.03 16 6 0.00 0.00 0.00 0.04 -0.13 -0.04 -0.06 0.21 0.03 17 1 0.00 0.00 0.00 -0.17 -0.04 0.01 -0.12 -0.07 0.01 18 1 0.00 0.00 0.00 0.08 0.06 0.12 0.04 0.02 0.08 19 1 -0.01 0.00 0.00 0.13 0.02 -0.08 0.29 0.07 0.02 20 1 0.00 0.00 -0.01 0.08 0.06 0.33 0.06 -0.08 0.27 21 1 0.00 0.00 0.00 -0.20 -0.13 -0.08 -0.04 0.02 0.00 22 1 0.00 0.00 0.00 -0.25 -0.05 0.30 0.05 0.00 -0.11 23 1 0.00 0.00 0.00 0.05 0.00 -0.07 -0.04 -0.05 0.12 24 1 0.00 0.00 0.00 0.05 0.00 -0.04 0.03 -0.04 -0.01 25 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.06 -0.05 0.16 26 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.01 0.15 -0.07 27 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.02 0.16 -0.08 28 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.01 0.09 -0.05 29 1 0.00 0.00 0.00 0.20 0.20 0.08 -0.13 -0.17 -0.02 30 1 0.00 0.00 0.00 0.04 0.06 0.05 -0.20 -0.23 -0.05 31 1 0.00 0.00 0.00 0.02 0.05 0.07 0.04 -0.06 0.03 32 1 0.00 0.00 0.00 0.03 -0.28 -0.03 -0.03 0.21 0.05 33 1 0.00 0.00 0.00 -0.04 -0.04 0.01 -0.01 0.15 0.07 34 1 0.00 0.00 0.00 -0.02 -0.15 -0.01 -0.06 0.33 0.07 35 8 0.00 0.01 0.00 -0.05 -0.10 -0.14 -0.09 -0.07 -0.11 36 6 0.01 0.00 0.05 0.00 0.04 0.00 0.00 0.03 0.00 37 1 0.00 -0.02 0.06 0.01 -0.01 0.01 0.01 -0.02 0.01 38 6 0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 0.01 39 6 0.00 0.00 0.00 0.05 -0.09 0.03 0.14 -0.03 -0.02 40 8 0.00 0.00 0.00 -0.05 -0.02 0.11 -0.03 -0.01 0.03 41 1 0.09 0.03 0.00 -0.01 0.12 -0.03 -0.01 0.07 -0.01 42 6 0.06 0.00 0.12 -0.01 -0.02 0.01 0.00 -0.01 0.00 43 6 -0.11 0.04 0.28 0.00 -0.02 0.00 0.00 -0.02 0.00 44 6 0.31 -0.02 0.05 0.00 -0.02 0.01 0.00 -0.01 0.00 45 6 -0.35 0.03 -0.08 0.00 0.02 -0.01 0.00 0.02 0.00 46 1 0.05 0.02 0.28 0.01 0.02 0.00 0.00 0.00 0.00 47 6 0.10 -0.05 -0.34 0.00 0.02 0.00 0.00 0.02 0.00 48 1 0.23 0.00 0.18 0.01 0.02 0.00 0.00 0.00 0.00 49 6 -0.07 -0.02 -0.12 0.00 -0.02 0.00 0.00 -0.02 0.00 50 1 -0.28 0.01 -0.21 0.00 0.07 -0.01 0.00 0.05 -0.01 51 1 -0.06 -0.03 -0.34 0.00 0.08 -0.01 0.00 0.05 -0.01 52 1 0.16 0.00 0.24 0.00 -0.01 0.00 0.00 -0.02 0.00 53 1 0.00 -0.01 -0.01 0.00 -0.12 0.07 0.01 -0.12 0.07 46 47 48 A A A Frequencies -- 662.6370 702.2159 709.6636 Red. masses -- 4.9718 2.9905 2.7237 Frc consts -- 1.2862 0.8688 0.8082 IR Inten -- 3.7119 28.7478 29.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 0.00 0.05 0.07 0.04 -0.05 -0.07 -0.04 2 8 0.17 -0.09 0.02 -0.04 0.02 -0.01 0.04 -0.02 0.01 3 6 -0.08 -0.08 -0.01 0.00 0.03 0.07 -0.01 -0.03 -0.06 4 8 -0.06 -0.02 -0.07 0.04 0.07 -0.02 -0.03 -0.06 0.01 5 6 -0.06 0.12 0.05 0.02 0.10 0.00 -0.04 -0.10 -0.01 6 8 -0.12 0.03 0.14 -0.06 0.02 0.07 0.06 -0.02 -0.07 7 6 0.04 0.05 -0.06 0.03 0.00 -0.04 -0.03 0.00 0.03 8 8 -0.02 -0.02 -0.06 0.01 -0.01 -0.01 -0.01 0.01 0.01 9 6 0.07 -0.01 -0.13 0.04 -0.04 -0.09 -0.04 0.04 0.09 10 8 -0.06 0.01 0.00 -0.07 -0.07 0.05 0.07 0.07 -0.05 11 6 -0.06 0.00 0.16 0.01 0.00 -0.04 -0.01 0.00 0.04 12 6 0.02 0.22 -0.08 -0.01 -0.09 0.03 0.01 0.08 -0.02 13 6 0.01 0.09 0.05 -0.03 -0.02 -0.02 0.04 0.02 0.02 14 6 0.05 -0.04 0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 15 6 0.09 0.07 0.03 0.01 0.01 0.01 -0.01 -0.01 0.00 16 6 0.04 -0.14 -0.02 0.01 -0.03 0.00 0.00 0.02 0.00 17 1 0.09 -0.09 -0.04 0.15 0.06 0.05 -0.13 -0.05 -0.06 18 1 -0.05 -0.18 -0.09 0.03 0.04 0.00 -0.05 -0.05 -0.02 19 1 -0.07 0.11 -0.02 0.04 0.09 -0.01 -0.04 -0.09 0.02 20 1 0.06 -0.01 0.02 -0.01 -0.03 0.04 0.00 0.03 -0.07 21 1 0.14 -0.04 -0.17 0.11 0.09 0.02 -0.10 -0.09 -0.02 22 1 0.07 -0.04 -0.08 0.06 0.02 -0.22 -0.05 -0.01 0.21 23 1 -0.12 -0.09 0.28 0.05 0.03 -0.10 -0.05 -0.03 0.10 24 1 -0.01 -0.06 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 25 1 -0.10 -0.08 0.21 0.03 0.03 -0.04 -0.02 -0.03 0.02 26 1 0.04 0.27 -0.13 0.01 -0.14 0.06 -0.01 0.13 -0.05 27 1 0.04 0.26 -0.12 0.01 -0.04 0.02 -0.02 0.03 -0.01 28 1 0.03 0.15 -0.07 0.02 -0.10 0.04 -0.02 0.09 -0.04 29 1 0.09 0.12 0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 30 1 0.14 0.16 0.04 0.03 0.03 0.01 -0.01 -0.02 -0.01 31 1 -0.01 0.05 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 32 1 0.04 -0.19 -0.02 0.02 -0.04 0.01 -0.01 0.04 -0.01 33 1 0.01 -0.10 -0.01 0.01 -0.03 0.00 -0.01 0.03 -0.01 34 1 0.02 -0.19 -0.02 0.00 -0.02 0.01 0.00 0.00 -0.01 35 8 -0.02 -0.01 -0.01 -0.02 -0.04 -0.06 0.02 0.05 0.07 36 6 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.01 -0.13 0.04 -0.01 -0.02 0.01 38 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 39 6 -0.07 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 40 8 0.03 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 41 1 0.00 0.00 0.00 -0.04 0.16 -0.05 -0.01 0.02 -0.02 42 6 0.00 0.00 0.00 0.01 0.10 -0.01 0.01 0.10 -0.01 43 6 0.00 0.00 0.00 0.00 -0.10 0.02 0.00 -0.07 0.01 44 6 0.00 0.00 0.00 -0.01 -0.10 0.01 -0.01 -0.08 0.01 45 6 0.00 0.00 0.00 0.02 0.13 -0.02 0.02 0.12 -0.01 46 1 0.00 0.01 0.00 -0.02 -0.40 0.06 -0.04 -0.45 0.06 47 6 0.00 0.00 0.00 0.01 0.13 -0.01 0.01 0.12 -0.01 48 1 0.00 0.00 0.00 -0.03 -0.39 0.04 -0.03 -0.44 0.04 49 6 0.00 0.00 0.00 -0.01 -0.09 0.01 -0.01 -0.06 0.01 50 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.15 0.02 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.13 0.01 52 1 0.00 0.00 0.00 -0.05 -0.45 0.05 -0.06 -0.50 0.06 53 1 0.00 -0.01 0.01 0.02 -0.27 0.13 0.00 -0.01 -0.01 49 50 51 A A A Frequencies -- 751.0546 790.4546 807.8331 Red. masses -- 1.3720 4.3582 3.8023 Frc consts -- 0.4560 1.6044 1.4620 IR Inten -- 73.7463 48.0391 5.6783 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.13 -0.10 0.01 0.00 0.00 0.00 2 8 -0.02 0.01 0.00 0.10 -0.07 0.02 0.00 -0.01 0.00 3 6 0.02 -0.01 -0.01 -0.18 0.07 0.11 -0.01 0.00 0.00 4 8 0.01 -0.01 0.00 0.02 0.21 0.00 0.01 0.01 0.00 5 6 0.01 0.02 0.01 0.03 -0.01 0.00 0.00 -0.01 0.01 6 8 -0.02 0.00 0.02 0.09 -0.05 -0.10 0.01 -0.01 0.00 7 6 0.01 0.01 0.01 0.13 0.08 0.13 0.03 0.02 0.02 8 8 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.01 9 6 0.01 0.00 -0.02 -0.03 0.00 -0.01 0.00 0.00 -0.01 10 8 -0.02 -0.01 0.01 -0.04 -0.05 -0.05 -0.02 -0.01 0.00 11 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 13 6 -0.02 0.00 -0.01 0.05 0.01 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.05 0.01 0.01 0.01 0.01 17 1 -0.01 0.00 0.02 0.29 0.09 -0.07 0.02 0.00 0.00 18 1 0.05 0.04 0.04 -0.36 -0.25 -0.34 -0.01 -0.01 -0.01 19 1 -0.01 0.02 -0.01 0.08 -0.06 -0.12 -0.02 -0.01 -0.02 20 1 0.01 0.00 0.03 0.15 0.01 0.24 0.04 0.01 0.04 21 1 0.02 0.01 0.00 -0.10 -0.02 -0.03 0.00 0.00 -0.01 22 1 0.01 0.00 -0.03 -0.16 -0.03 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.01 0.00 0.01 -0.02 0.00 -0.05 0.00 0.00 0.00 25 1 0.00 0.00 0.02 0.04 0.01 -0.11 0.00 0.00 0.01 26 1 0.00 -0.02 0.01 0.04 -0.11 0.04 0.00 -0.02 0.01 27 1 0.00 0.01 -0.01 0.03 0.01 0.00 0.01 0.01 0.00 28 1 0.00 0.00 0.00 0.05 -0.12 0.06 0.01 0.00 0.01 29 1 0.01 0.01 0.01 -0.06 -0.04 -0.03 -0.01 -0.01 0.00 30 1 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.01 0.00 31 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.00 32 1 0.00 -0.02 0.00 -0.05 0.10 -0.01 -0.02 0.01 -0.01 33 1 0.00 -0.01 0.01 -0.04 0.09 -0.03 -0.01 0.02 0.01 34 1 0.00 0.02 0.01 -0.01 -0.03 -0.03 0.02 0.01 0.00 35 8 0.00 -0.01 -0.02 0.02 -0.05 -0.05 0.01 0.00 0.00 36 6 0.01 -0.07 0.03 0.01 0.01 -0.02 -0.11 0.04 0.18 37 1 -0.01 0.29 -0.10 0.02 0.01 -0.02 -0.12 0.08 0.18 38 6 0.00 0.02 0.01 0.01 -0.01 0.01 -0.11 0.02 0.02 39 6 0.02 -0.04 -0.01 -0.17 0.07 0.00 -0.02 -0.02 -0.01 40 8 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 0.01 -0.02 41 1 0.05 -0.25 0.10 -0.01 0.01 0.01 0.31 -0.06 -0.05 42 6 -0.01 -0.06 0.01 -0.01 -0.06 0.01 0.03 -0.02 -0.02 43 6 -0.01 0.07 -0.02 -0.01 0.03 -0.01 0.13 0.01 0.08 44 6 0.00 0.06 0.00 0.01 0.04 0.02 -0.02 -0.01 -0.19 45 6 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.19 0.00 0.11 46 1 -0.03 -0.23 0.02 -0.01 -0.02 -0.01 0.04 0.02 0.09 47 6 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.03 -0.23 48 1 -0.01 -0.19 0.02 0.00 -0.04 0.02 -0.06 -0.01 -0.14 49 6 0.02 0.07 -0.01 0.02 0.04 -0.01 -0.13 0.03 0.08 50 1 -0.07 -0.44 0.07 -0.05 -0.17 0.03 0.30 -0.10 -0.10 51 1 -0.05 -0.42 0.06 -0.05 -0.17 0.04 0.28 -0.11 -0.23 52 1 -0.02 -0.35 0.05 0.00 -0.15 0.01 -0.12 -0.03 0.10 53 1 0.01 0.39 -0.17 0.03 -0.06 0.05 -0.40 -0.18 -0.27 52 53 54 A A A Frequencies -- 826.4434 829.4670 839.0894 Red. masses -- 3.1452 3.6741 4.8717 Frc consts -- 1.2657 1.4894 2.0209 IR Inten -- 10.2703 0.9742 11.3987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.05 -0.12 -0.07 -0.09 -0.02 -0.01 -0.01 2 8 -0.10 -0.04 -0.07 -0.14 -0.05 -0.11 0.02 0.00 0.01 3 6 0.01 0.01 -0.01 0.03 0.01 0.00 0.00 0.01 -0.01 4 8 0.19 0.06 0.05 0.21 0.06 0.06 -0.03 0.01 0.00 5 6 -0.02 -0.04 0.04 0.02 0.05 -0.04 -0.04 -0.12 0.13 6 8 0.02 -0.01 0.05 -0.03 0.02 -0.02 0.09 -0.05 0.27 7 6 0.08 0.05 0.05 -0.07 -0.05 -0.06 -0.02 0.01 -0.02 8 8 0.01 0.01 -0.07 0.00 0.00 0.04 0.06 0.10 -0.27 9 6 0.02 -0.01 0.00 0.01 -0.01 0.04 0.02 -0.02 0.01 10 8 -0.06 -0.04 0.02 0.04 -0.01 0.01 0.00 0.00 0.01 11 6 -0.04 -0.01 0.09 -0.04 -0.01 0.12 0.01 0.00 -0.01 12 6 0.00 0.04 -0.03 0.02 0.06 -0.03 0.00 -0.01 0.01 13 6 0.00 -0.01 -0.02 0.05 -0.01 -0.01 0.01 0.00 0.01 14 6 0.01 0.00 -0.01 -0.01 0.00 0.02 0.08 0.02 -0.04 15 6 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.15 -0.13 -0.05 16 6 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.10 0.01 17 1 -0.07 -0.12 -0.01 -0.14 -0.18 -0.04 -0.05 0.00 -0.02 18 1 -0.02 0.00 0.01 -0.09 -0.03 -0.01 -0.01 -0.01 0.00 19 1 -0.06 -0.05 -0.05 0.05 0.06 0.03 0.01 -0.15 0.09 20 1 0.09 0.03 0.07 -0.08 -0.03 -0.09 -0.08 0.06 -0.03 21 1 0.03 0.04 0.04 0.02 0.04 0.08 -0.03 0.08 0.10 22 1 -0.02 0.01 -0.06 0.06 0.03 -0.02 0.07 0.04 -0.12 23 1 -0.03 0.02 0.06 -0.09 0.02 0.14 0.00 0.00 0.00 24 1 -0.07 0.02 0.15 -0.12 0.02 0.20 0.01 0.00 -0.03 25 1 -0.03 0.03 0.08 -0.03 0.03 0.04 0.01 0.00 -0.03 26 1 0.01 -0.01 0.01 0.00 0.08 -0.02 0.00 0.01 -0.01 27 1 0.02 0.10 -0.02 0.00 0.04 0.00 0.00 -0.02 0.00 28 1 0.03 0.09 -0.01 0.00 0.14 -0.04 0.00 -0.02 0.00 29 1 -0.04 -0.01 -0.01 0.02 0.00 0.00 -0.10 -0.02 -0.02 30 1 -0.03 -0.02 -0.01 0.03 0.02 0.01 -0.21 -0.08 -0.02 31 1 -0.06 -0.03 -0.01 0.03 0.02 0.00 -0.33 -0.18 -0.06 32 1 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.04 0.04 0.00 33 1 -0.02 0.05 0.01 0.02 -0.05 -0.01 -0.10 0.24 0.03 34 1 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.05 0.05 0.02 35 8 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 0.04 0.04 36 6 0.01 -0.11 0.02 -0.01 0.10 -0.03 0.00 0.07 -0.04 37 1 -0.05 0.20 -0.08 0.05 -0.19 0.07 0.05 -0.18 0.04 38 6 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 -0.01 -0.01 39 6 -0.03 -0.06 -0.02 0.03 0.04 0.02 0.02 0.01 -0.01 40 8 0.00 0.03 -0.05 0.00 -0.02 0.04 -0.02 0.01 -0.05 41 1 0.00 -0.30 0.12 -0.01 0.28 -0.11 -0.03 0.21 -0.08 42 6 0.01 0.16 -0.02 -0.01 -0.14 0.02 0.00 -0.09 0.01 43 6 -0.01 -0.04 0.00 0.01 0.03 0.00 0.00 0.01 0.00 44 6 -0.01 -0.05 0.01 0.01 0.04 0.00 0.01 0.03 0.01 45 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 46 1 -0.01 -0.07 0.00 0.01 0.07 -0.01 0.00 0.08 -0.01 47 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 48 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 49 6 0.00 -0.07 0.01 0.00 0.06 -0.01 0.01 0.04 -0.01 50 1 0.01 0.27 -0.03 -0.01 -0.22 0.03 -0.02 -0.11 0.02 51 1 0.03 0.32 -0.03 -0.04 -0.27 0.03 -0.04 -0.18 0.04 52 1 0.04 0.29 -0.03 -0.03 -0.26 0.02 -0.02 -0.16 0.01 53 1 0.03 0.50 -0.18 -0.02 -0.45 0.17 0.01 -0.39 0.16 55 56 57 A A A Frequencies -- 853.8353 872.1731 880.9448 Red. masses -- 3.7939 1.2546 2.5780 Frc consts -- 1.6296 0.5623 1.1788 IR Inten -- 3.9824 0.3475 81.4160 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 0.03 -0.01 0.00 0.00 0.10 0.00 0.06 2 8 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.14 -0.01 -0.13 3 6 0.02 0.00 -0.04 0.00 0.00 0.00 -0.04 0.02 0.07 4 8 0.04 -0.10 -0.01 0.00 0.00 0.00 -0.11 -0.02 -0.01 5 6 -0.09 -0.12 0.06 0.00 0.01 0.00 0.00 0.01 0.01 6 8 0.02 0.00 -0.09 0.00 0.00 0.00 0.01 -0.01 -0.01 7 6 0.18 0.12 0.11 -0.01 0.00 0.00 -0.01 -0.01 0.02 8 8 -0.04 -0.04 0.03 0.00 0.00 0.00 0.01 0.02 -0.03 9 6 0.03 0.03 -0.05 0.00 0.00 0.00 -0.02 -0.02 -0.03 10 8 -0.14 -0.05 0.01 0.01 0.00 0.00 0.03 0.03 -0.03 11 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.03 0.00 0.07 12 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.09 0.01 0.02 13 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.16 0.01 0.04 14 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 15 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 17 1 0.04 -0.07 0.11 0.00 0.01 0.00 0.42 -0.16 0.15 18 1 0.30 0.13 0.21 -0.02 0.00 -0.01 0.08 -0.01 0.03 19 1 -0.21 -0.11 -0.04 0.01 0.01 0.00 0.04 0.00 0.01 20 1 0.28 0.07 0.07 -0.01 0.00 0.00 -0.05 -0.01 0.07 21 1 0.11 -0.06 -0.13 -0.01 0.00 0.00 -0.11 0.01 0.00 22 1 -0.11 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 -0.06 23 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.17 0.00 0.24 24 1 -0.02 0.01 0.08 0.00 0.00 0.00 -0.11 0.00 0.03 25 1 -0.02 0.01 0.07 0.00 0.00 0.00 0.04 -0.01 -0.19 26 1 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.09 0.38 -0.17 27 1 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.13 -0.44 0.13 28 1 -0.02 0.09 -0.03 0.00 -0.01 0.00 -0.17 0.07 -0.10 29 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.03 -0.02 -0.02 30 1 0.06 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 31 1 0.09 0.05 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.02 32 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.03 0.08 -0.01 33 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.03 -0.03 34 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.02 -0.07 -0.03 35 8 0.02 0.08 0.09 0.00 0.00 0.00 0.00 -0.03 -0.04 36 6 0.00 0.07 -0.04 0.00 -0.01 0.01 0.00 -0.02 0.01 37 1 0.04 -0.21 0.05 -0.01 0.02 0.00 -0.01 0.05 -0.01 38 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 39 6 -0.07 -0.04 -0.01 0.00 -0.01 0.00 -0.04 0.04 0.00 40 8 -0.01 0.03 -0.10 0.00 0.00 0.00 0.01 -0.01 0.01 41 1 -0.03 0.21 -0.08 0.01 -0.04 0.02 0.01 -0.06 0.03 42 6 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.02 0.00 43 6 -0.01 0.00 0.00 -0.01 -0.08 0.01 0.00 0.00 0.00 44 6 0.01 0.03 0.01 0.01 0.07 -0.01 0.00 0.00 0.00 45 6 -0.01 -0.01 -0.01 -0.01 -0.07 0.01 0.00 0.00 0.00 46 1 0.00 0.12 -0.02 0.04 0.49 -0.06 0.00 0.00 0.00 47 6 0.00 0.01 0.02 0.01 0.07 -0.01 0.00 0.00 0.00 48 1 0.00 -0.03 0.02 -0.04 -0.50 0.05 0.00 -0.03 0.00 49 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 -0.02 -0.05 0.01 0.05 0.48 -0.06 0.01 0.03 0.00 51 1 -0.05 -0.17 0.04 -0.05 -0.47 0.05 0.01 0.00 0.00 52 1 -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 0.03 0.00 53 1 0.02 -0.40 0.17 0.00 0.06 -0.04 0.00 0.08 -0.03 58 59 60 A A A Frequencies -- 887.5505 905.4556 915.0517 Red. masses -- 2.4190 3.6262 2.7897 Frc consts -- 1.1227 1.7516 1.3763 IR Inten -- 35.0756 80.4389 39.3283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.05 0.05 0.06 0.01 -0.05 -0.12 2 8 -0.02 0.00 -0.03 0.00 0.01 0.01 0.00 -0.03 -0.01 3 6 -0.02 -0.01 0.05 -0.03 0.00 0.03 0.02 0.04 -0.10 4 8 0.00 0.01 -0.01 0.06 -0.10 -0.01 -0.10 0.12 0.01 5 6 0.03 -0.04 0.02 0.00 0.13 -0.17 -0.02 0.01 -0.09 6 8 0.06 -0.01 0.11 -0.02 0.01 0.05 -0.04 0.03 0.04 7 6 -0.04 0.04 -0.05 0.01 0.04 -0.06 0.05 0.05 -0.05 8 8 -0.07 -0.07 0.13 0.14 -0.15 -0.03 0.05 -0.08 0.01 9 6 -0.03 0.08 -0.05 -0.12 0.08 0.08 0.01 0.04 0.11 10 8 0.01 -0.02 0.00 0.02 0.02 -0.06 -0.08 -0.10 0.02 11 6 0.00 0.00 0.01 -0.04 -0.01 0.03 0.06 0.01 -0.05 12 6 0.01 0.00 0.00 -0.01 0.01 -0.03 0.02 0.00 0.06 13 6 0.02 0.00 0.00 -0.05 -0.02 -0.05 0.07 0.03 0.09 14 6 0.01 0.03 -0.17 0.08 -0.01 0.08 0.01 0.00 0.02 15 6 0.01 0.02 -0.06 -0.09 -0.07 0.01 -0.02 0.00 0.01 16 6 0.01 0.02 -0.09 0.04 0.06 0.02 0.01 0.01 -0.01 17 1 0.17 0.02 0.02 0.22 0.12 0.04 -0.43 -0.28 -0.02 18 1 -0.09 -0.04 -0.08 -0.01 -0.02 -0.06 0.27 0.10 0.27 19 1 0.07 -0.07 -0.03 -0.03 0.09 -0.40 -0.10 0.01 -0.20 20 1 0.00 0.03 -0.09 0.12 -0.06 -0.05 0.18 0.01 -0.18 21 1 0.21 -0.15 -0.26 -0.16 -0.11 -0.10 0.13 0.01 0.09 22 1 -0.15 -0.08 0.25 -0.21 -0.02 0.29 -0.11 0.00 0.13 23 1 -0.02 0.00 0.03 0.03 0.01 -0.04 -0.06 0.00 0.07 24 1 -0.02 0.00 0.02 0.00 0.01 0.08 -0.01 -0.01 -0.12 25 1 0.00 0.00 -0.02 -0.04 0.00 0.13 0.07 0.00 -0.23 26 1 -0.01 0.04 -0.02 -0.02 -0.11 0.08 0.03 0.21 -0.14 27 1 -0.01 -0.05 0.01 0.01 0.07 0.02 -0.02 -0.12 -0.04 28 1 -0.02 0.00 -0.01 0.03 0.15 -0.02 -0.05 -0.25 0.03 29 1 0.19 0.10 0.09 -0.17 -0.12 -0.06 -0.07 -0.06 -0.02 30 1 -0.22 -0.15 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.01 31 1 0.03 0.01 0.09 -0.12 -0.07 -0.07 0.03 0.01 -0.01 32 1 0.12 -0.47 0.02 -0.06 -0.11 -0.03 0.01 -0.12 0.00 33 1 -0.04 0.05 0.21 -0.18 0.35 0.08 -0.05 0.09 0.06 34 1 -0.15 0.35 0.17 -0.07 -0.13 0.02 -0.05 0.02 0.04 35 8 0.00 0.01 0.01 0.01 0.02 0.02 0.01 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 0.02 -0.01 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.01 -0.01 -0.01 -0.12 -0.03 0.02 0.03 -0.04 0.01 40 8 0.00 0.00 -0.02 0.04 0.00 0.03 0.00 0.00 0.02 41 1 0.00 -0.01 0.00 0.01 0.06 -0.02 -0.01 0.03 -0.01 42 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 51 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 52 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 61 62 63 A A A Frequencies -- 940.3480 941.5629 963.4435 Red. masses -- 1.5212 1.4830 1.3768 Frc consts -- 0.7925 0.7746 0.7529 IR Inten -- 6.0439 9.7187 4.9690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.05 0.00 -0.01 0.01 0.00 -0.01 0.02 6 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 9 6 -0.02 0.00 0.03 0.02 0.00 0.01 0.00 0.02 0.00 10 8 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 11 6 -0.01 0.02 0.02 -0.04 0.08 0.07 0.00 0.00 0.00 12 6 0.01 -0.03 -0.01 0.04 -0.11 -0.05 0.00 0.00 0.00 13 6 0.01 0.01 -0.02 0.04 0.03 -0.07 0.00 0.00 0.00 14 6 -0.05 -0.07 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 15 6 0.10 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 16 6 -0.11 0.05 -0.01 0.03 -0.01 0.00 0.00 0.01 0.01 17 1 0.00 0.00 0.00 -0.10 -0.01 -0.01 -0.01 -0.01 0.00 18 1 0.01 0.00 0.00 0.03 0.04 0.03 0.01 0.01 0.01 19 1 0.00 -0.02 -0.14 0.00 0.00 0.02 0.00 0.00 0.05 20 1 0.03 -0.01 0.00 0.01 0.01 -0.03 0.01 0.00 -0.02 21 1 -0.05 0.00 0.03 0.04 0.01 0.03 0.04 -0.02 -0.04 22 1 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.05 23 1 -0.02 -0.04 0.08 -0.09 -0.17 0.32 0.00 0.00 0.00 24 1 0.04 -0.02 -0.08 0.15 -0.07 -0.32 -0.01 0.00 0.01 25 1 -0.04 -0.04 0.06 -0.15 -0.17 0.27 0.00 0.00 0.00 26 1 -0.03 -0.06 0.06 -0.13 -0.28 0.26 0.00 -0.01 0.00 27 1 -0.02 -0.07 0.07 -0.06 -0.25 0.28 0.00 0.01 0.00 28 1 0.00 0.10 -0.02 0.00 0.42 -0.08 0.00 0.01 0.00 29 1 0.18 0.33 0.04 -0.04 -0.08 -0.01 0.01 0.02 0.00 30 1 0.14 0.28 0.10 -0.03 -0.07 -0.03 0.01 0.02 0.01 31 1 -0.32 -0.12 -0.04 0.09 0.04 0.01 -0.04 -0.02 -0.01 32 1 0.08 0.29 0.10 -0.01 -0.09 -0.02 -0.01 0.03 0.00 33 1 0.20 -0.38 -0.01 -0.04 0.08 0.01 0.00 0.01 -0.01 34 1 0.05 0.46 0.05 -0.02 -0.09 0.00 0.00 0.00 -0.01 35 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 0.10 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 41 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.05 -0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.10 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 46 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.57 0.07 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 48 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 -0.54 0.05 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.01 50 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.14 -0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.00 52 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 0.50 -0.06 53 1 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.17 0.05 64 65 66 A A A Frequencies -- 967.3460 986.8772 999.1217 Red. masses -- 2.3950 2.7179 2.0924 Frc consts -- 1.3204 1.5596 1.2306 IR Inten -- 59.9606 142.9423 23.5401 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.03 0.08 -0.06 -0.03 0.03 0.03 2 8 0.00 0.00 0.01 0.04 -0.03 0.05 0.01 0.00 0.02 3 6 -0.01 0.01 -0.01 -0.04 0.09 -0.04 0.01 -0.01 0.04 4 8 0.02 -0.01 -0.01 -0.02 -0.04 0.00 -0.04 0.03 0.00 5 6 -0.02 -0.03 0.15 -0.03 0.03 -0.03 0.03 -0.09 0.01 6 8 -0.02 0.00 -0.07 0.07 -0.04 0.03 -0.02 0.03 0.04 7 6 -0.04 0.02 -0.07 0.02 -0.02 0.01 0.03 0.01 -0.03 8 8 0.04 -0.04 -0.02 -0.06 0.04 0.03 0.09 -0.01 -0.07 9 6 -0.02 0.13 -0.02 0.06 -0.06 0.06 -0.04 0.05 0.02 10 8 -0.02 -0.06 0.03 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 11 6 0.00 -0.01 0.01 0.00 -0.09 0.04 0.00 -0.06 0.03 12 6 -0.01 0.00 -0.01 0.01 0.04 -0.08 0.01 0.02 -0.05 13 6 0.00 -0.01 -0.01 0.02 -0.09 -0.04 0.03 -0.06 -0.03 14 6 0.05 -0.05 0.03 0.00 0.01 -0.05 -0.10 0.03 0.03 15 6 0.02 -0.05 0.00 0.00 0.00 0.00 -0.03 0.09 0.06 16 6 -0.01 0.05 0.05 0.00 0.01 -0.04 -0.05 -0.06 -0.02 17 1 -0.07 -0.04 0.00 -0.23 -0.04 -0.01 0.10 0.11 0.00 18 1 0.08 0.05 0.07 0.24 0.15 0.19 -0.14 -0.01 -0.10 19 1 0.06 0.01 0.41 0.12 -0.04 -0.09 0.05 -0.07 0.08 20 1 0.02 0.00 -0.13 0.00 0.01 -0.02 0.13 0.01 -0.17 21 1 0.35 -0.16 -0.29 -0.05 0.11 0.22 -0.01 -0.06 -0.08 22 1 -0.14 -0.06 0.36 0.13 0.05 -0.15 -0.12 -0.02 0.13 23 1 -0.01 0.01 0.00 -0.01 0.13 -0.12 0.00 0.09 -0.08 24 1 -0.03 0.00 0.04 -0.22 0.05 0.40 -0.14 0.03 0.27 25 1 0.01 0.01 -0.02 0.10 0.13 -0.19 0.06 0.08 -0.10 26 1 0.00 -0.05 0.03 -0.03 -0.08 0.08 -0.03 -0.05 0.05 27 1 0.01 0.04 0.00 0.01 0.08 0.05 0.00 0.02 0.05 28 1 0.02 0.04 0.00 0.04 0.33 -0.07 0.02 0.22 -0.05 29 1 0.06 0.15 0.01 0.00 0.01 0.00 -0.22 -0.28 -0.07 30 1 0.04 0.13 0.05 0.00 0.00 0.00 0.10 -0.09 -0.07 31 1 -0.26 -0.12 -0.05 -0.01 0.00 -0.01 0.42 0.21 0.01 32 1 -0.08 0.23 0.00 0.05 -0.17 0.00 0.07 0.02 0.04 33 1 -0.04 0.12 -0.06 0.00 0.00 0.07 0.14 -0.32 -0.02 34 1 0.04 -0.09 -0.05 -0.05 0.14 0.06 0.02 0.14 0.02 35 8 -0.01 -0.06 -0.06 0.01 -0.05 -0.05 -0.01 0.00 -0.01 36 6 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 0.01 37 1 -0.01 0.04 0.00 -0.01 0.00 0.01 -0.02 0.08 -0.02 38 6 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 39 6 0.02 0.17 0.00 -0.13 0.15 0.02 0.08 0.03 0.00 40 8 -0.01 -0.03 0.03 0.02 -0.04 0.06 -0.01 -0.01 0.00 41 1 0.00 -0.06 0.03 0.00 0.05 -0.02 -0.02 -0.10 0.04 42 6 -0.01 0.02 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 43 6 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 44 6 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 1 0.02 0.11 -0.01 0.01 -0.03 0.01 0.00 0.02 0.00 47 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 48 1 0.00 0.11 -0.02 0.00 0.00 -0.02 -0.01 0.02 0.00 49 6 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 51 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 52 1 0.00 -0.10 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 53 1 0.01 0.12 -0.04 0.01 0.19 -0.07 0.01 -0.12 0.07 67 68 69 A A A Frequencies -- 1007.9342 1011.7673 1012.6173 Red. masses -- 1.9577 1.3774 1.3672 Frc consts -- 1.1718 0.8308 0.8260 IR Inten -- 111.4760 17.3522 8.2406 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 2 8 -0.02 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.03 3 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 4 8 0.08 -0.07 -0.02 0.00 0.01 0.00 0.00 0.04 -0.01 5 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 8 0.04 -0.02 0.02 -0.02 -0.01 -0.03 -0.01 0.01 0.00 7 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 8 0.03 0.02 -0.02 -0.01 0.02 0.01 -0.01 -0.01 0.00 9 6 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 0.01 10 8 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 11 6 -0.03 0.07 -0.04 -0.02 -0.01 -0.01 -0.11 -0.03 -0.04 12 6 -0.01 -0.01 0.07 0.02 0.00 0.00 0.10 0.01 0.02 13 6 -0.05 0.07 0.03 0.00 -0.01 0.00 0.01 -0.02 -0.01 14 6 -0.05 0.02 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 15 6 -0.02 0.03 0.07 0.00 -0.05 0.08 0.00 0.00 -0.02 16 6 -0.02 -0.01 -0.06 0.02 0.03 -0.06 0.00 0.00 0.01 17 1 0.03 -0.08 0.02 -0.02 0.01 -0.01 -0.04 0.05 -0.03 18 1 0.07 -0.05 0.03 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 19 1 0.11 -0.05 0.06 -0.03 0.01 0.02 -0.01 0.00 0.00 20 1 0.04 0.01 -0.08 -0.05 0.03 0.03 0.01 0.00 -0.01 21 1 -0.03 0.00 0.02 -0.01 0.02 0.03 0.01 0.01 0.01 22 1 0.02 0.01 0.02 0.01 0.00 -0.05 -0.01 0.00 0.00 23 1 0.06 -0.10 0.01 0.05 0.00 -0.07 0.31 0.02 -0.43 24 1 0.20 -0.03 -0.30 0.02 0.01 0.04 0.15 0.03 0.19 25 1 -0.10 -0.09 0.23 -0.01 0.01 0.07 -0.08 0.07 0.45 26 1 0.03 0.12 -0.09 -0.01 0.05 -0.02 -0.08 0.35 -0.13 27 1 -0.01 -0.06 -0.06 -0.02 -0.06 0.02 -0.10 -0.39 0.10 28 1 -0.05 -0.29 0.05 -0.02 0.02 -0.02 -0.16 0.08 -0.10 29 1 -0.26 -0.21 -0.12 -0.22 -0.06 -0.13 0.05 0.04 0.02 30 1 0.23 0.07 -0.04 0.31 0.24 0.02 -0.05 -0.02 0.01 31 1 0.19 0.10 -0.09 -0.14 -0.06 -0.18 -0.03 -0.02 0.02 32 1 0.10 -0.18 0.03 0.07 -0.28 0.00 -0.02 0.03 0.00 33 1 0.07 -0.16 0.09 -0.06 0.12 0.14 -0.01 0.02 -0.02 34 1 -0.06 0.25 0.08 -0.11 0.16 0.10 0.01 -0.04 -0.01 35 8 0.01 -0.04 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 36 6 -0.01 0.03 0.00 0.01 -0.07 0.03 0.00 0.01 0.00 37 1 -0.01 -0.14 0.06 -0.05 0.35 -0.11 0.01 -0.05 0.02 38 6 0.00 -0.04 0.01 0.01 0.05 -0.02 0.00 -0.01 0.00 39 6 -0.05 0.12 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 40 8 0.00 -0.02 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 41 1 0.00 0.10 -0.04 -0.04 -0.13 0.06 0.01 0.02 -0.01 42 6 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 44 6 -0.01 0.00 -0.01 0.00 -0.04 0.01 0.00 0.01 0.00 45 6 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 46 1 0.01 -0.05 0.02 -0.02 -0.10 0.00 0.01 0.06 -0.01 47 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 48 1 0.00 0.00 -0.03 0.01 0.21 0.00 0.00 -0.08 0.01 49 6 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 50 1 0.01 0.02 0.00 0.01 0.19 -0.02 -0.01 -0.08 0.01 51 1 0.00 -0.05 0.00 -0.01 -0.14 0.01 0.01 0.07 -0.01 52 1 0.01 0.03 -0.01 0.00 -0.08 0.02 0.00 0.02 0.00 53 1 0.03 0.29 -0.11 0.01 -0.41 0.20 0.00 0.06 -0.03 70 71 72 A A A Frequencies -- 1013.3294 1016.4545 1023.4554 Red. masses -- 1.4022 1.5718 5.8479 Frc consts -- 0.8483 0.9568 3.6090 IR Inten -- 9.8114 89.2776 4.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.02 0.03 -0.01 0.01 -0.01 0.01 4 8 0.01 -0.01 0.00 0.04 -0.04 -0.01 -0.01 0.01 0.00 5 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 6 8 0.02 0.01 0.03 0.04 -0.01 0.03 -0.01 0.01 0.00 7 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 10 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 11 6 -0.01 0.01 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 13 6 -0.01 0.01 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 14 6 -0.02 0.01 0.00 -0.03 0.01 -0.01 0.01 0.00 0.00 15 6 0.00 0.03 -0.06 0.00 0.03 -0.05 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.04 -0.02 -0.02 0.03 0.01 0.00 0.00 17 1 0.00 -0.01 0.00 -0.04 -0.07 0.01 0.01 0.01 0.00 18 1 0.02 -0.01 0.01 0.09 0.01 0.06 -0.03 0.01 -0.02 19 1 0.03 -0.01 -0.03 0.07 -0.02 -0.05 -0.03 0.00 -0.02 20 1 0.03 -0.02 -0.02 0.03 -0.02 -0.02 0.00 0.01 0.01 21 1 0.00 -0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 22 1 0.00 0.00 0.03 0.02 0.01 0.02 0.00 0.00 -0.02 23 1 0.04 -0.01 -0.04 0.02 -0.04 0.01 0.00 0.00 0.00 24 1 0.04 0.00 -0.02 0.07 -0.01 -0.12 0.00 0.00 0.00 25 1 -0.02 -0.01 0.08 -0.03 -0.04 0.08 0.00 0.00 -0.01 26 1 0.00 0.05 -0.03 0.01 0.04 -0.03 0.00 -0.01 0.00 27 1 -0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 28 1 -0.02 -0.03 0.00 -0.01 -0.11 0.02 0.01 0.00 0.00 29 1 0.16 0.05 0.09 0.13 0.03 0.08 0.02 0.03 0.00 30 1 -0.22 -0.17 -0.01 -0.19 -0.16 -0.01 0.00 0.01 0.01 31 1 0.09 0.04 0.13 0.11 0.05 0.11 -0.04 -0.02 0.00 32 1 -0.05 0.19 0.00 -0.03 0.14 0.00 0.00 -0.01 0.00 33 1 0.04 -0.07 -0.09 0.04 -0.09 -0.08 -0.02 0.04 0.01 34 1 0.07 -0.11 -0.07 0.05 -0.07 -0.05 -0.01 -0.02 0.00 35 8 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.01 0.00 36 6 0.00 -0.01 0.00 0.01 -0.08 0.03 0.01 0.00 0.00 37 1 0.00 0.04 -0.02 -0.04 0.40 -0.13 -0.06 -0.02 0.02 38 6 0.00 0.01 0.00 0.01 0.08 -0.03 0.01 0.02 -0.01 39 6 -0.02 0.01 0.00 -0.06 0.06 0.02 0.01 -0.01 0.00 40 8 0.00 0.00 0.01 0.01 -0.03 0.02 0.00 0.00 -0.01 41 1 0.01 -0.01 0.00 -0.03 -0.25 0.10 -0.04 -0.10 0.05 42 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 43 6 0.01 0.07 0.00 -0.01 -0.05 0.00 0.03 0.04 0.39 44 6 -0.01 -0.08 0.01 0.00 0.03 0.00 -0.33 0.01 -0.21 45 6 -0.01 -0.08 0.01 0.00 0.03 -0.01 -0.05 0.01 -0.05 46 1 -0.03 -0.38 0.05 0.01 0.23 -0.03 0.12 0.07 0.40 47 6 0.01 0.07 -0.01 0.00 -0.04 0.01 0.01 0.01 0.07 48 1 0.02 0.43 -0.04 -0.02 -0.15 0.03 -0.29 -0.05 -0.32 49 6 0.01 0.01 0.00 0.00 0.01 0.00 0.30 -0.06 -0.18 50 1 0.04 0.45 -0.05 -0.03 -0.18 0.02 -0.02 -0.06 -0.08 51 1 -0.04 -0.41 0.05 0.02 0.21 -0.02 0.06 -0.01 0.05 52 1 0.00 -0.07 0.01 0.00 -0.03 0.01 0.32 -0.01 -0.19 53 1 -0.01 -0.06 0.03 -0.02 -0.51 0.22 0.02 -0.09 0.05 73 74 75 A A A Frequencies -- 1031.7587 1036.4289 1053.3363 Red. masses -- 1.2864 1.2236 3.2251 Frc consts -- 0.8068 0.7744 2.1083 IR Inten -- 19.9766 52.7578 292.4238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.03 0.07 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.09 0.04 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.12 -0.09 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.08 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.11 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.02 -0.11 11 6 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 -0.03 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 17 1 0.02 0.01 0.00 0.04 0.02 0.00 0.21 0.10 0.02 18 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.03 -0.20 -0.08 -0.15 19 1 0.00 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.08 -0.01 20 1 0.01 0.00 -0.01 0.01 0.00 -0.02 0.28 0.13 -0.41 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.06 0.20 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.15 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.03 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.04 25 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.09 -0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.03 29 1 0.01 0.01 0.01 0.03 0.01 0.01 0.16 0.20 0.06 30 1 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.10 0.04 0.05 31 1 0.00 0.00 0.01 0.00 0.00 0.02 -0.22 -0.11 0.02 32 1 0.00 0.02 0.00 0.00 0.03 0.00 -0.02 -0.09 -0.03 33 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.09 0.19 0.04 34 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.08 0.01 35 8 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.03 -0.03 36 6 -0.01 -0.01 0.02 -0.01 -0.03 0.05 0.01 0.00 0.01 37 1 -0.09 0.21 -0.04 -0.19 0.45 -0.10 0.00 -0.02 0.01 38 6 0.02 -0.04 -0.01 0.03 -0.06 -0.03 0.00 0.01 0.00 39 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.13 0.16 -0.01 40 8 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.05 41 1 -0.10 0.34 -0.12 -0.22 0.59 -0.20 -0.02 -0.11 0.04 42 6 -0.01 0.01 0.01 -0.02 0.01 0.03 0.00 0.00 0.01 43 6 0.00 0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.01 44 6 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 45 6 0.00 -0.07 0.01 0.02 0.03 0.01 0.00 0.00 0.00 46 1 -0.02 -0.14 0.02 -0.02 0.12 -0.02 0.02 -0.01 -0.01 47 6 -0.01 -0.08 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 48 1 -0.02 -0.21 0.00 -0.01 0.12 -0.02 0.01 0.00 0.00 49 6 0.02 0.09 -0.01 0.01 -0.04 0.01 -0.01 0.00 0.01 50 1 0.04 0.40 -0.05 -0.01 -0.20 0.08 0.00 0.00 0.00 51 1 0.06 0.46 -0.07 -0.02 -0.22 -0.02 0.01 0.00 0.00 52 1 -0.04 -0.55 0.07 0.06 0.26 -0.01 0.00 0.00 0.02 53 1 0.11 0.11 0.04 0.23 0.12 0.14 -0.01 0.02 -0.01 76 77 78 A A A Frequencies -- 1056.7030 1077.7375 1085.0650 Red. masses -- 2.0068 1.4349 5.0710 Frc consts -- 1.3203 0.9820 3.5177 IR Inten -- 27.1692 21.5678 130.5897 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 -0.08 -0.14 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 0.01 3 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.08 0.31 -0.01 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.17 -0.06 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.10 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.17 0.06 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.10 -0.11 -0.13 10 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.07 0.00 0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 17 1 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.05 0.07 -0.10 18 1 0.01 0.02 0.01 -0.01 -0.02 -0.02 -0.08 -0.22 -0.09 19 1 0.00 0.00 -0.02 0.00 0.01 0.03 -0.01 -0.20 -0.27 20 1 -0.01 0.00 0.02 0.02 0.00 -0.04 -0.13 0.13 0.25 21 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.12 0.15 0.11 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.03 -0.24 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.04 0.10 24 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.01 -0.03 25 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.01 -0.22 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.14 -0.02 27 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.20 0.06 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.09 -0.08 29 1 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.12 0.05 0.06 30 1 -0.01 0.00 0.00 0.02 0.01 0.00 -0.10 -0.03 0.02 31 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.02 0.07 32 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.11 0.00 33 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.04 0.07 0.07 34 1 -0.01 -0.02 0.00 0.02 0.02 0.00 -0.05 0.01 0.04 35 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.03 -0.03 36 6 0.00 0.03 0.01 0.01 -0.05 -0.05 0.00 0.00 0.00 37 1 -0.12 -0.23 0.12 0.31 0.21 -0.19 0.02 -0.01 0.00 38 6 0.04 0.01 -0.04 -0.05 0.00 0.07 -0.01 0.00 0.01 39 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.08 0.01 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 41 1 -0.21 -0.31 0.14 0.42 0.32 -0.15 0.03 -0.05 0.02 42 6 -0.03 -0.01 0.04 0.02 0.01 -0.06 0.00 0.00 0.00 43 6 -0.06 0.01 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 44 6 -0.03 0.02 0.05 0.03 0.00 0.05 0.00 0.00 0.00 45 6 0.10 0.00 0.13 0.04 0.01 0.06 0.00 0.00 0.01 46 1 -0.31 -0.02 -0.03 -0.28 0.06 0.04 -0.02 0.00 0.00 47 6 -0.06 -0.02 -0.17 -0.04 0.00 0.00 0.00 0.00 0.00 48 1 -0.18 -0.01 0.31 0.03 0.02 0.07 0.00 -0.02 0.00 49 6 0.11 -0.02 -0.05 0.04 -0.01 -0.07 0.00 0.00 -0.01 50 1 -0.06 0.09 0.44 0.01 0.01 0.13 0.00 0.00 0.02 51 1 -0.35 0.05 -0.18 -0.35 0.04 0.01 -0.03 0.01 0.00 52 1 0.15 -0.03 -0.02 -0.04 -0.02 -0.21 0.00 -0.01 -0.01 53 1 0.18 0.03 0.14 -0.34 -0.11 -0.27 -0.03 0.02 -0.04 79 80 81 A A A Frequencies -- 1094.3986 1115.4582 1129.5912 Red. masses -- 3.5911 6.4196 1.5126 Frc consts -- 2.5341 4.7062 1.1372 IR Inten -- 46.6923 120.2814 9.0837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.12 -0.12 0.42 -0.03 0.00 0.00 0.00 2 8 0.04 -0.05 -0.03 0.04 -0.37 -0.04 0.00 0.00 0.00 3 6 -0.05 0.25 -0.14 -0.05 0.03 -0.01 0.00 0.00 0.00 4 8 0.01 -0.09 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 5 6 0.06 0.08 0.09 0.12 -0.14 -0.05 0.00 0.00 0.00 6 8 0.00 -0.03 -0.02 -0.09 0.10 0.00 0.00 0.00 0.00 7 6 0.04 -0.07 -0.10 -0.03 0.02 0.04 0.00 0.00 0.00 8 8 -0.04 0.05 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 9 6 0.05 0.03 0.13 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 8 -0.08 -0.06 -0.05 0.04 0.01 0.03 0.00 0.00 0.00 11 6 0.03 0.00 0.01 -0.03 0.06 -0.01 0.00 0.00 0.00 12 6 0.03 0.01 0.01 -0.03 0.05 0.05 0.00 0.00 0.00 13 6 -0.05 0.01 0.00 0.08 0.01 0.07 0.00 0.00 0.00 14 6 0.01 -0.01 -0.03 0.00 0.00 0.06 0.00 0.00 -0.01 15 6 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 16 6 0.01 0.01 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 17 1 0.42 0.25 0.01 0.09 0.14 0.09 -0.01 0.00 0.00 18 1 -0.11 -0.29 -0.20 -0.06 0.31 -0.04 0.00 0.01 0.00 19 1 0.02 0.14 0.25 0.18 -0.15 -0.05 0.00 0.00 0.00 20 1 0.16 -0.05 -0.29 -0.10 0.02 0.13 0.00 0.00 0.00 21 1 0.16 0.04 0.14 0.03 0.02 0.01 0.00 0.00 0.00 22 1 0.11 0.05 0.11 0.04 -0.01 0.00 0.00 0.00 0.00 23 1 -0.06 0.03 0.06 0.05 -0.11 0.06 0.00 0.00 0.00 24 1 -0.05 -0.01 -0.02 0.19 -0.02 -0.23 0.00 0.00 0.00 25 1 0.04 0.01 -0.14 -0.08 -0.07 0.19 0.00 0.00 0.00 26 1 -0.04 0.12 -0.04 0.10 0.10 -0.11 0.00 0.00 0.00 27 1 -0.03 -0.12 0.03 0.04 0.17 -0.13 0.00 0.00 0.00 28 1 -0.07 0.02 -0.04 0.04 -0.23 0.09 0.00 0.00 0.00 29 1 -0.02 0.01 -0.01 0.06 0.04 0.02 -0.01 -0.01 0.00 30 1 0.04 0.04 0.00 -0.04 0.01 0.02 0.01 0.00 0.00 31 1 -0.01 0.00 -0.02 -0.07 -0.04 0.03 0.00 0.00 -0.01 32 1 -0.02 0.01 -0.01 0.03 -0.12 0.00 0.00 0.01 0.00 33 1 -0.02 0.05 -0.01 -0.03 0.05 0.07 0.00 0.00 -0.01 34 1 0.00 -0.03 -0.01 -0.04 0.01 0.03 0.01 0.01 0.00 35 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 36 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 37 1 -0.03 -0.11 0.05 0.02 0.00 -0.01 0.12 0.05 -0.06 38 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 0.00 0.03 39 6 0.03 -0.15 0.01 0.01 0.02 0.01 0.00 0.00 0.00 40 8 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 41 1 -0.05 -0.15 0.06 0.01 0.01 0.00 0.13 0.14 -0.07 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.01 43 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 -0.02 -0.08 44 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.10 0.01 0.02 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.01 46 1 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.40 -0.03 -0.09 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 48 1 -0.03 -0.02 0.03 0.02 -0.01 -0.02 -0.29 0.05 0.37 49 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 50 1 -0.02 0.01 0.02 0.01 0.00 0.00 -0.24 0.06 0.26 51 1 0.02 0.00 -0.01 -0.02 0.00 0.01 0.11 -0.01 -0.06 52 1 0.02 0.00 0.03 -0.02 0.00 -0.02 0.29 0.02 0.45 53 1 0.01 -0.03 0.02 -0.02 0.01 -0.02 -0.20 -0.06 -0.15 82 83 84 A A A Frequencies -- 1135.2585 1152.7442 1164.7131 Red. masses -- 4.4993 3.1317 2.8330 Frc consts -- 3.4166 2.4518 2.2643 IR Inten -- 127.8400 92.0862 39.6184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.05 -0.06 0.05 -0.07 -0.04 0.01 0.07 2 8 0.00 -0.07 -0.03 0.02 -0.07 0.01 0.00 -0.02 -0.02 3 6 0.09 -0.05 -0.04 0.11 0.06 0.15 0.05 0.00 -0.08 4 8 -0.02 0.00 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 5 6 -0.21 0.14 0.11 -0.11 0.08 -0.02 -0.12 0.00 -0.14 6 8 0.13 -0.13 -0.04 0.04 -0.05 0.04 0.03 -0.02 0.03 7 6 -0.08 0.24 -0.06 0.16 -0.09 -0.02 -0.08 -0.07 0.18 8 8 0.07 -0.16 0.02 -0.04 0.04 0.03 0.01 0.01 -0.01 9 6 0.03 -0.13 0.02 -0.14 0.01 -0.08 0.11 0.10 -0.03 10 8 -0.01 0.05 -0.01 0.04 -0.01 0.06 -0.06 -0.04 -0.02 11 6 0.00 0.02 0.00 0.04 0.02 0.01 0.01 0.00 0.01 12 6 -0.01 0.01 0.01 0.05 0.02 0.03 0.01 0.00 0.01 13 6 0.02 -0.01 0.01 -0.09 -0.02 -0.02 -0.02 0.00 0.00 14 6 -0.03 -0.04 0.00 0.02 0.02 -0.12 0.01 0.09 -0.06 15 6 -0.01 0.04 -0.02 -0.01 -0.01 0.04 0.00 -0.03 0.03 16 6 -0.03 0.02 0.00 -0.01 -0.01 0.05 -0.01 -0.03 0.03 17 1 0.11 0.22 0.00 -0.30 0.03 -0.07 0.11 0.23 -0.02 18 1 -0.16 -0.04 -0.15 -0.14 0.18 -0.02 -0.07 -0.17 -0.12 19 1 -0.31 0.13 0.00 -0.26 0.13 -0.01 -0.13 -0.05 -0.37 20 1 -0.05 0.25 -0.14 0.27 -0.05 -0.24 -0.14 -0.16 0.42 21 1 0.07 0.22 0.33 -0.32 -0.12 -0.19 0.39 -0.07 -0.19 22 1 -0.05 0.03 -0.39 -0.15 -0.05 0.08 0.11 -0.01 0.19 23 1 -0.01 -0.03 0.04 -0.09 -0.01 0.14 -0.03 0.01 0.04 24 1 0.03 -0.01 -0.06 -0.06 -0.02 -0.12 -0.02 0.00 -0.02 25 1 -0.01 -0.02 0.01 0.01 -0.06 -0.12 0.01 0.00 -0.05 26 1 0.02 0.04 -0.03 -0.04 0.19 -0.07 -0.01 0.05 -0.02 27 1 0.01 0.03 -0.03 -0.03 -0.14 0.00 -0.01 -0.04 0.00 28 1 0.01 -0.05 0.02 -0.10 -0.02 -0.05 -0.02 0.00 -0.01 29 1 0.04 -0.04 0.03 -0.11 -0.01 -0.06 -0.11 -0.02 -0.07 30 1 -0.06 -0.09 -0.03 0.12 0.05 -0.01 0.08 0.05 0.01 31 1 0.16 0.08 0.07 0.00 0.01 -0.11 -0.10 -0.04 -0.10 32 1 -0.01 0.08 0.01 -0.08 0.17 -0.01 -0.03 0.07 0.00 33 1 0.01 -0.04 0.00 0.01 -0.01 -0.13 0.04 -0.09 -0.10 34 1 -0.01 0.09 0.01 0.09 -0.12 -0.07 0.08 -0.10 -0.06 35 8 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.11 0.05 -0.03 0.06 0.02 0.01 0.08 0.07 -0.04 40 8 -0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.03 0.07 41 1 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 42 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 49 6 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 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 53 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.01 85 86 87 A A A Frequencies -- 1185.9332 1191.2394 1198.2311 Red. masses -- 1.1192 2.8509 2.3832 Frc consts -- 0.9274 2.3836 2.0160 IR Inten -- 0.8136 70.1021 17.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.01 0.02 2 8 0.00 0.00 0.00 -0.03 0.03 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.07 0.06 -0.13 0.00 0.00 -0.06 4 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.06 0.05 -0.04 6 8 0.00 0.00 0.00 0.01 0.00 0.03 0.02 -0.05 -0.03 7 6 0.00 0.00 0.00 0.07 -0.02 -0.01 0.07 -0.07 0.02 8 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.06 -0.04 9 6 0.00 0.00 0.00 -0.11 -0.04 -0.06 -0.06 0.03 -0.04 10 8 0.00 0.00 0.00 0.06 -0.01 0.12 0.02 -0.02 0.06 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 -0.02 -0.05 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.18 0.04 0.10 0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.01 -0.10 0.05 -0.01 0.22 15 6 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 0.01 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.01 -0.11 17 1 0.00 0.00 0.00 0.34 -0.14 0.08 0.04 0.08 -0.01 18 1 0.00 0.00 0.00 0.14 -0.16 0.03 0.04 -0.09 -0.02 19 1 0.00 0.00 0.00 -0.06 -0.03 -0.17 -0.35 0.21 0.21 20 1 0.00 0.00 0.00 0.11 0.04 -0.15 0.14 -0.16 0.10 21 1 0.00 0.00 0.00 -0.12 0.00 -0.01 -0.12 -0.08 -0.14 22 1 0.00 0.00 0.00 -0.02 -0.03 0.01 0.03 -0.02 0.13 23 1 0.00 0.00 0.00 0.19 -0.03 -0.24 0.01 0.00 -0.02 24 1 0.00 0.00 0.00 0.18 0.02 0.12 0.01 0.00 0.02 25 1 0.00 0.00 0.00 -0.03 0.09 0.24 0.00 0.02 0.01 26 1 0.00 0.00 0.00 0.07 -0.32 0.10 0.00 -0.03 0.01 27 1 0.00 0.00 0.00 0.06 0.30 0.01 0.00 0.01 0.01 28 1 0.00 0.00 0.00 0.21 0.05 0.10 0.02 0.02 0.00 29 1 0.00 0.00 0.00 -0.08 0.00 -0.04 0.19 0.01 0.10 30 1 0.00 0.00 0.00 0.11 0.05 -0.01 -0.30 -0.16 0.00 31 1 0.00 0.00 0.00 0.01 0.01 -0.09 -0.03 -0.02 0.21 32 1 0.00 0.00 0.00 -0.08 0.12 -0.02 0.21 -0.25 0.07 33 1 0.00 0.00 0.00 -0.01 0.04 -0.11 0.05 -0.15 0.24 34 1 0.00 0.00 0.00 0.07 -0.12 -0.06 -0.13 0.33 0.12 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.01 0.00 -0.02 -0.01 0.01 0.03 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.07 0.02 -0.02 0.03 0.02 -0.01 40 8 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 -0.01 0.02 41 1 -0.01 0.01 0.00 -0.02 -0.01 0.01 0.03 -0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.03 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.22 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 47 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.06 0.01 0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 49 6 -0.04 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.26 0.08 0.46 0.00 0.00 0.00 -0.01 0.00 0.01 51 1 0.45 -0.04 -0.01 0.03 0.00 0.00 -0.03 0.00 0.00 52 1 -0.34 -0.04 -0.57 -0.01 0.00 -0.01 0.01 0.00 0.02 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 88 89 90 A A A Frequencies -- 1213.4021 1214.0950 1237.8097 Red. masses -- 1.8729 1.3780 2.8738 Frc consts -- 1.6247 1.1967 2.5943 IR Inten -- 140.2077 50.3535 242.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.07 0.01 0.01 0.04 0.00 0.00 0.01 2 8 -0.01 0.01 0.03 0.00 -0.01 -0.02 0.00 0.01 0.00 3 6 0.01 0.11 0.12 -0.01 -0.06 -0.07 0.00 0.00 -0.01 4 8 -0.01 -0.06 -0.03 0.01 0.03 0.01 -0.01 0.00 0.01 5 6 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.04 -0.02 0.02 6 8 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.05 0.01 -0.02 7 6 -0.03 0.01 0.02 0.02 0.00 -0.01 0.01 0.03 -0.03 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 0.04 9 6 0.05 0.02 0.02 -0.03 -0.01 -0.01 0.00 -0.03 0.01 10 8 -0.03 -0.01 -0.07 0.02 0.00 0.04 0.01 0.01 0.00 11 6 -0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 0.02 12 6 -0.04 0.01 -0.02 0.02 0.00 0.01 -0.02 0.01 0.03 13 6 0.06 -0.01 0.04 -0.03 0.01 -0.02 0.04 -0.02 -0.07 14 6 0.03 0.02 0.02 -0.01 -0.01 -0.02 0.30 0.13 -0.01 15 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.07 -0.02 0.01 16 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.13 -0.05 0.01 17 1 0.15 -0.41 0.10 -0.08 0.23 -0.05 -0.08 0.14 -0.05 18 1 -0.19 0.27 0.04 0.11 -0.16 -0.02 0.09 -0.10 0.01 19 1 -0.15 0.07 0.03 0.09 -0.04 -0.03 -0.01 0.00 -0.02 20 1 -0.03 -0.02 0.07 0.01 0.02 -0.05 -0.08 0.13 -0.07 21 1 0.11 0.02 0.01 -0.06 -0.01 0.00 0.05 0.05 0.08 22 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.09 -0.01 -0.07 23 1 0.08 -0.03 -0.08 -0.04 0.02 0.04 -0.03 -0.02 0.06 24 1 0.09 0.00 -0.01 -0.05 0.00 0.01 -0.01 0.01 0.03 25 1 -0.03 0.01 0.11 0.02 0.00 -0.06 -0.03 -0.02 0.07 26 1 0.03 -0.09 0.02 -0.02 0.05 -0.01 0.07 0.02 -0.05 27 1 0.03 0.14 -0.01 -0.01 -0.07 0.01 0.00 0.01 -0.09 28 1 0.08 0.02 0.03 -0.04 -0.01 -0.02 0.00 -0.13 0.04 29 1 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.22 -0.22 -0.09 30 1 -0.03 -0.02 0.00 0.03 0.01 0.00 -0.09 -0.19 -0.05 31 1 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.11 -0.03 -0.10 32 1 0.04 -0.01 0.02 -0.02 0.02 -0.01 0.18 0.20 0.17 33 1 0.03 -0.07 0.01 -0.01 0.03 -0.02 0.20 -0.46 -0.11 34 1 0.01 0.04 0.00 0.00 -0.03 -0.01 0.22 0.20 -0.13 35 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 37 1 0.06 0.00 -0.03 0.06 0.01 -0.03 0.03 -0.01 -0.04 38 6 0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.01 39 6 0.06 -0.03 0.02 -0.03 0.01 -0.01 -0.03 0.00 0.01 40 8 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 41 1 0.03 -0.03 0.01 0.02 -0.03 0.01 0.09 -0.02 0.01 42 6 -0.04 0.00 0.01 -0.05 0.01 0.02 -0.06 0.01 0.02 43 6 0.03 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 44 6 0.02 0.00 -0.03 0.03 0.00 -0.04 -0.01 0.00 0.02 45 6 0.00 0.00 0.03 0.00 0.00 0.03 0.02 0.00 0.00 46 1 0.39 -0.03 0.00 0.51 -0.04 0.00 0.05 0.00 0.01 47 6 -0.03 0.00 -0.01 -0.04 0.00 -0.01 0.01 0.00 -0.02 48 1 0.19 -0.05 -0.33 0.25 -0.07 -0.43 -0.03 0.00 0.04 49 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 50 1 -0.11 0.04 0.21 -0.14 0.05 0.28 0.07 -0.02 -0.08 51 1 -0.35 0.03 0.00 -0.45 0.04 0.00 0.11 -0.01 -0.02 52 1 0.01 0.00 0.04 0.01 0.00 0.05 0.01 0.00 0.02 53 1 0.03 0.00 0.03 0.04 -0.01 0.05 0.04 -0.01 0.05 91 92 93 A A A Frequencies -- 1242.3514 1245.1835 1260.3067 Red. masses -- 2.7877 2.4620 1.8770 Frc consts -- 2.5350 2.2491 1.7565 IR Inten -- 71.3817 24.5756 106.9243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.04 0.01 -0.03 2 8 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.01 0.00 0.08 3 6 -0.03 -0.07 -0.03 0.00 -0.01 0.00 -0.13 -0.03 -0.11 4 8 0.05 0.01 -0.02 0.01 0.00 0.00 0.03 0.03 0.02 5 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 6 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.02 8 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 10 8 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.04 11 6 0.04 -0.03 -0.05 0.00 0.00 -0.01 0.02 -0.01 0.03 12 6 0.08 -0.03 -0.11 0.01 0.00 -0.01 0.03 0.00 0.04 13 6 -0.17 0.07 0.28 -0.02 0.01 0.03 -0.06 0.03 -0.13 14 6 0.07 0.04 0.00 0.07 0.03 0.00 0.01 0.01 0.00 15 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 17 1 0.15 -0.21 0.09 -0.01 0.00 0.00 0.40 -0.45 0.18 18 1 -0.09 0.12 -0.02 0.02 -0.01 0.00 -0.37 0.47 -0.02 19 1 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.08 20 1 -0.02 0.06 -0.06 -0.03 0.04 -0.02 0.01 0.06 -0.11 21 1 -0.08 -0.01 0.01 -0.01 0.01 0.01 -0.12 -0.01 0.00 22 1 0.04 0.01 -0.02 -0.02 0.00 -0.02 0.11 0.00 0.02 23 1 0.09 0.10 -0.21 0.01 0.01 -0.02 -0.10 0.04 0.09 24 1 0.03 -0.04 -0.14 0.00 0.00 -0.01 -0.13 0.01 0.07 25 1 0.11 0.08 -0.30 0.01 0.01 -0.03 0.02 -0.01 -0.04 26 1 -0.27 -0.01 0.19 -0.03 0.00 0.02 0.01 0.07 -0.02 27 1 0.00 -0.07 0.33 0.00 -0.01 0.03 -0.04 -0.17 -0.05 28 1 -0.02 0.48 -0.15 0.00 0.05 -0.02 -0.11 -0.15 -0.02 29 1 -0.05 -0.05 -0.02 -0.05 -0.05 -0.02 -0.01 0.00 -0.01 30 1 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 31 1 -0.03 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 32 1 0.04 0.05 0.04 0.05 0.05 0.04 0.01 0.01 0.01 33 1 0.05 -0.11 -0.03 0.04 -0.10 -0.02 0.01 -0.02 -0.01 34 1 0.05 0.04 -0.03 0.06 0.06 -0.03 0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 36 6 0.00 -0.01 -0.02 0.01 0.05 0.11 0.00 0.00 0.00 37 1 0.06 0.00 -0.03 -0.46 -0.02 0.21 -0.01 -0.01 0.00 38 6 0.01 0.01 0.00 -0.06 -0.02 -0.02 0.00 0.00 0.00 39 6 0.01 0.01 0.00 0.00 0.01 0.00 0.07 0.01 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 41 1 0.05 -0.01 0.00 -0.24 -0.01 0.01 0.00 -0.01 0.00 42 6 -0.04 0.01 0.01 0.27 -0.03 -0.06 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 44 6 -0.01 0.00 0.02 0.05 -0.02 -0.09 0.00 0.00 0.00 45 6 0.01 0.00 0.00 -0.08 0.00 -0.03 0.00 0.00 0.00 46 1 0.04 0.00 0.01 -0.35 0.02 -0.04 0.00 0.00 0.00 47 6 0.01 0.00 -0.01 -0.06 0.02 0.08 0.00 0.00 0.00 48 1 -0.02 0.00 0.03 0.07 0.00 -0.11 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 50 1 0.05 -0.01 -0.06 -0.29 0.07 0.34 0.00 0.00 0.01 51 1 0.08 -0.01 -0.02 -0.35 0.04 0.09 0.00 0.00 0.00 52 1 0.01 0.00 0.02 -0.06 -0.01 -0.10 0.00 0.00 0.00 53 1 0.02 -0.01 0.02 -0.09 0.02 -0.05 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1286.6636 1300.1577 1312.2856 Red. masses -- 2.3821 2.2821 1.6154 Frc consts -- 2.3235 2.2728 1.6390 IR Inten -- 243.4685 75.6826 17.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.01 -0.04 -0.02 0.00 0.01 0.00 -0.01 -0.03 0.01 3 6 -0.13 0.01 0.09 0.01 0.01 -0.02 0.07 -0.03 -0.01 4 8 0.02 -0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.02 0.00 5 6 -0.01 0.01 -0.03 0.01 0.00 -0.03 0.01 -0.02 -0.01 6 8 0.01 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.01 7 6 -0.04 0.03 0.04 0.01 0.03 0.01 0.05 -0.02 -0.06 8 8 0.01 -0.03 -0.01 0.02 -0.04 -0.01 0.00 0.02 0.01 9 6 0.05 0.01 -0.01 -0.01 -0.02 -0.02 -0.05 -0.03 0.03 10 8 0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 0.04 -0.01 11 6 0.00 -0.08 0.01 0.00 0.03 0.00 0.00 -0.05 0.01 12 6 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.22 -0.05 0.00 -0.07 0.01 0.01 0.15 -0.02 14 6 -0.03 0.06 0.01 -0.11 0.26 0.05 -0.02 0.03 -0.01 15 6 0.01 -0.02 0.00 0.04 -0.09 -0.01 0.01 -0.01 0.00 16 6 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 17 1 -0.26 0.16 -0.09 0.03 -0.01 0.01 0.03 -0.07 0.02 18 1 0.41 -0.27 0.12 -0.03 0.02 -0.01 -0.19 0.10 -0.08 19 1 -0.06 0.06 0.12 0.24 0.03 0.42 -0.12 0.06 0.14 20 1 -0.01 0.14 -0.20 0.18 0.01 -0.20 0.11 -0.26 0.30 21 1 -0.29 -0.05 -0.06 -0.03 0.02 0.02 0.54 0.11 0.16 22 1 0.14 0.01 0.02 -0.10 -0.03 -0.04 -0.39 -0.03 -0.14 23 1 -0.09 0.16 -0.09 0.03 -0.06 0.03 -0.07 0.12 -0.07 24 1 -0.12 0.02 0.25 0.04 0.00 -0.07 -0.06 0.00 0.15 25 1 0.10 0.17 0.00 -0.04 -0.06 0.01 0.08 0.14 0.01 26 1 -0.01 -0.18 0.14 0.01 0.06 -0.05 0.00 -0.16 0.12 27 1 -0.07 -0.20 0.11 0.03 0.07 -0.04 -0.06 -0.14 0.09 28 1 0.01 -0.20 0.02 0.00 0.07 -0.01 0.02 -0.16 0.02 29 1 -0.01 0.07 -0.02 -0.03 0.26 -0.11 -0.01 0.02 -0.02 30 1 -0.02 0.05 0.04 -0.12 0.20 0.16 0.00 0.01 0.01 31 1 -0.06 -0.04 -0.01 -0.26 -0.16 -0.04 -0.03 -0.01 -0.02 32 1 0.00 -0.06 0.00 0.02 -0.30 0.00 -0.01 -0.03 -0.01 33 1 0.03 -0.05 -0.02 0.14 -0.23 -0.05 0.01 -0.02 -0.02 34 1 0.01 -0.07 -0.02 0.02 -0.29 -0.10 0.00 -0.04 -0.01 35 8 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 36 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 37 1 0.04 0.00 0.00 -0.06 -0.01 0.00 -0.04 0.00 0.00 38 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 39 6 0.11 -0.02 0.04 -0.04 -0.03 -0.03 -0.05 0.02 -0.02 40 8 -0.01 0.02 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.02 41 1 -0.01 -0.01 0.00 0.07 0.02 -0.01 0.03 0.01 0.00 42 6 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 51 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.01 97 98 99 A A A Frequencies -- 1320.7704 1324.8828 1334.1314 Red. masses -- 1.6401 1.6421 1.8284 Frc consts -- 1.6856 1.6983 1.9175 IR Inten -- 40.9410 9.0251 7.7968 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 -0.02 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 3 6 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.16 0.03 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 5 6 0.02 -0.01 -0.15 0.00 0.00 -0.01 -0.04 0.03 0.02 6 8 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.02 -0.02 7 6 -0.01 0.03 0.08 0.01 0.00 0.00 -0.02 -0.01 0.05 8 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.03 0.00 -0.03 -0.01 -0.01 0.00 0.02 0.03 -0.04 10 8 0.00 0.01 0.01 0.01 0.01 0.00 -0.03 -0.03 0.02 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.04 0.10 0.00 14 6 0.03 -0.08 -0.05 0.00 0.02 0.00 0.03 -0.02 0.03 15 6 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 17 1 0.01 -0.02 0.01 0.02 -0.01 0.00 -0.07 -0.01 0.00 18 1 0.02 0.00 0.01 0.03 -0.01 0.02 -0.38 0.16 -0.18 19 1 -0.06 0.27 0.82 -0.04 0.03 0.06 0.55 -0.17 -0.02 20 1 -0.10 0.23 -0.13 -0.01 0.02 -0.01 -0.04 0.20 -0.30 21 1 0.03 0.04 0.01 0.11 0.03 0.03 -0.26 -0.07 -0.12 22 1 -0.18 -0.05 -0.02 -0.12 -0.02 -0.04 0.20 0.01 0.09 23 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.03 0.07 -0.06 24 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 0.09 25 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.05 0.12 0.03 26 1 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.14 0.08 27 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.07 0.07 28 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.06 -0.13 0.04 29 1 0.00 -0.06 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.02 30 1 0.08 -0.04 -0.06 -0.01 0.00 0.01 -0.01 -0.01 -0.01 31 1 0.10 0.05 -0.02 -0.02 -0.01 -0.01 0.02 0.01 0.03 32 1 -0.04 0.14 -0.02 0.02 0.02 0.01 0.04 0.02 0.02 33 1 -0.06 0.10 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.04 34 1 0.01 0.09 0.04 0.03 0.01 -0.01 -0.01 0.05 0.01 35 8 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 0.02 0.01 36 6 0.00 0.00 -0.01 0.04 0.04 0.12 0.00 0.00 0.02 37 1 -0.05 -0.01 0.00 0.69 0.09 0.03 0.07 0.01 0.01 38 6 0.01 0.00 0.01 -0.06 -0.04 -0.10 0.00 -0.01 -0.01 39 6 -0.03 -0.03 -0.06 0.00 0.00 0.00 -0.09 -0.03 -0.05 40 8 0.01 -0.02 0.05 0.00 0.01 0.00 0.01 -0.01 0.03 41 1 0.01 0.00 0.01 -0.52 -0.06 0.00 -0.05 0.00 0.00 42 6 0.00 0.00 0.01 -0.03 -0.01 -0.10 0.00 0.00 -0.02 43 6 0.00 0.00 0.00 0.03 0.00 0.02 0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.01 45 6 0.00 0.00 0.00 -0.03 0.01 0.05 -0.01 0.00 0.01 46 1 0.00 0.00 0.00 0.12 -0.01 0.02 0.02 0.00 0.00 47 6 0.00 0.00 0.00 0.05 0.00 0.02 0.01 0.00 0.00 48 1 0.01 -0.01 -0.02 -0.08 0.03 0.18 -0.02 0.01 0.03 49 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 50 1 0.00 0.00 0.01 0.08 -0.03 -0.14 0.01 0.00 -0.02 51 1 0.02 0.00 0.00 -0.21 0.02 0.02 -0.05 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 53 1 0.00 -0.02 0.00 -0.02 0.02 -0.06 0.01 0.00 0.00 100 101 102 A A A Frequencies -- 1351.6357 1356.8049 1370.1880 Red. masses -- 3.4006 1.3640 1.3540 Frc consts -- 3.6604 1.4795 1.4977 IR Inten -- 28.2821 14.0812 22.6047 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 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.05 0.00 -0.02 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.06 -0.04 -0.01 0.01 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 -0.02 0.02 0.00 0.08 -0.08 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -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 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.01 -0.01 0.02 -0.04 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 18 1 -0.02 0.01 -0.02 -0.15 0.06 -0.07 -0.03 0.01 -0.02 19 1 0.08 -0.03 -0.04 -0.39 0.16 0.20 -0.05 0.02 -0.01 20 1 -0.01 0.07 -0.12 -0.05 -0.17 0.42 -0.03 0.04 -0.03 21 1 0.07 0.01 0.01 -0.44 -0.08 -0.06 0.00 0.00 0.00 22 1 -0.09 -0.02 -0.02 0.49 0.08 0.13 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 29 1 0.00 0.01 0.00 -0.05 -0.01 -0.04 0.00 0.00 -0.01 30 1 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 31 1 0.00 -0.01 0.01 -0.03 0.00 -0.05 -0.01 0.00 0.00 32 1 0.02 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.01 0.02 -0.02 -0.06 0.00 0.00 0.00 34 1 0.01 0.03 0.00 0.04 -0.05 -0.03 0.01 0.00 0.00 35 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.07 0.01 0.00 0.01 0.00 0.01 0.03 0.01 0.00 37 1 0.67 0.06 -0.10 0.09 0.01 0.00 0.28 0.02 -0.04 38 6 -0.06 -0.02 -0.04 -0.01 -0.01 -0.01 -0.04 -0.01 -0.02 39 6 -0.01 -0.01 0.01 -0.04 0.03 -0.01 -0.01 0.00 0.01 40 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 41 1 -0.24 -0.02 -0.01 -0.06 -0.01 0.00 -0.10 -0.03 -0.01 42 6 0.05 0.03 0.21 0.00 0.00 0.01 0.01 0.01 0.07 43 6 -0.19 0.01 0.01 -0.01 0.00 0.00 0.08 -0.01 -0.02 44 6 0.08 -0.02 -0.13 0.01 0.00 -0.01 -0.06 0.01 0.07 45 6 0.10 -0.03 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 46 1 0.13 0.00 0.01 0.03 0.00 0.00 -0.50 0.04 -0.01 47 6 -0.18 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 48 1 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.27 -0.07 -0.51 49 6 0.09 0.01 0.15 0.01 0.00 0.01 -0.04 0.00 -0.07 50 1 -0.06 0.03 0.13 0.00 0.00 -0.01 -0.13 0.04 0.23 51 1 0.32 -0.04 -0.03 0.00 0.00 0.00 0.32 -0.03 -0.02 52 1 -0.12 -0.01 -0.20 -0.01 0.00 -0.02 0.17 0.02 0.27 53 1 -0.13 -0.04 -0.10 -0.01 0.00 -0.01 -0.04 -0.02 -0.01 103 104 105 A A A Frequencies -- 1378.0752 1393.5622 1409.0888 Red. masses -- 1.4883 1.5938 1.4167 Frc consts -- 1.6653 1.8236 1.6573 IR Inten -- 13.3377 4.6684 46.5033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.16 0.04 -0.05 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 3 6 -0.05 0.01 0.04 0.11 -0.05 0.00 0.02 -0.01 -0.01 4 8 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.11 0.00 -0.02 0.00 0.00 0.00 0.03 -0.01 0.00 6 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.05 -0.06 0.00 0.00 -0.01 -0.05 0.02 0.03 8 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 10 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.01 0.04 -0.01 0.00 0.02 -0.01 13 6 -0.01 -0.01 0.00 -0.03 0.00 -0.02 0.00 -0.01 0.01 14 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.02 0.06 0.00 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.11 -0.08 -0.02 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.07 -0.01 17 1 -0.01 -0.02 0.00 0.61 -0.28 0.10 0.01 0.01 0.00 18 1 0.13 -0.06 0.05 0.47 -0.26 0.26 -0.03 0.02 -0.01 19 1 0.58 -0.18 0.18 0.05 -0.01 0.04 -0.13 0.04 -0.02 20 1 0.34 -0.46 0.39 -0.06 0.03 0.04 0.30 -0.16 -0.14 21 1 -0.11 -0.02 0.00 -0.12 -0.04 -0.05 0.04 0.00 -0.01 22 1 0.05 0.01 -0.03 0.02 0.01 0.01 0.10 0.02 -0.04 23 1 0.00 -0.01 0.01 -0.06 0.02 0.04 -0.04 -0.02 0.05 24 1 -0.01 0.00 0.00 -0.07 0.01 0.02 -0.02 0.03 0.05 25 1 -0.01 -0.02 0.00 0.00 -0.02 0.04 0.00 -0.02 0.06 26 1 -0.01 0.03 -0.02 0.02 -0.11 0.12 0.01 -0.04 0.04 27 1 0.01 0.02 -0.02 -0.08 -0.16 0.02 -0.03 -0.04 0.03 28 1 -0.01 0.03 -0.01 -0.04 -0.16 -0.02 0.01 -0.05 0.00 29 1 0.02 0.01 0.04 -0.01 -0.02 -0.01 0.29 0.30 0.27 30 1 0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.35 0.31 -0.11 31 1 0.05 0.02 -0.02 -0.01 0.00 0.00 0.41 0.06 0.04 32 1 0.04 0.07 0.02 0.00 -0.01 0.00 0.04 0.22 -0.01 33 1 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.13 0.12 0.04 34 1 0.03 0.07 0.00 0.00 -0.01 0.00 0.02 0.17 0.08 35 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 38 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.06 -0.04 -0.08 -0.04 0.01 0.03 -0.02 0.01 0.04 40 8 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 0.01 -0.02 41 1 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 42 6 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 51 1 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 52 1 0.02 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 106 107 108 A A A Frequencies -- 1411.5757 1418.9554 1419.7531 Red. masses -- 1.4060 1.3859 1.3218 Frc consts -- 1.6506 1.6441 1.5698 IR Inten -- 56.1822 40.6624 71.5409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 2 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 0.01 4 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -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 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 -0.01 0.14 -0.02 0.03 0.04 0.00 0.01 0.01 12 6 -0.01 -0.05 0.04 0.01 0.14 -0.05 0.00 0.03 -0.01 13 6 0.02 0.05 -0.06 0.00 -0.07 0.02 0.00 -0.02 0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 15 6 -0.02 -0.01 0.00 0.02 0.01 0.01 -0.06 -0.01 -0.01 16 6 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.04 0.13 0.02 17 1 0.06 -0.06 0.02 -0.11 0.06 -0.01 -0.03 0.01 0.00 18 1 0.05 -0.05 0.01 -0.06 0.03 -0.04 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 0.06 -0.04 -0.01 -0.10 0.06 0.04 21 1 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.03 0.01 0.01 22 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 23 1 0.38 0.13 -0.36 0.26 -0.08 -0.12 0.06 -0.02 -0.03 24 1 0.21 -0.20 -0.40 0.07 -0.04 -0.14 0.01 -0.01 -0.03 25 1 0.02 0.11 -0.55 -0.07 -0.11 -0.26 -0.02 -0.03 -0.06 26 1 0.03 0.09 -0.13 0.12 -0.36 0.31 0.03 -0.09 0.08 27 1 0.07 0.09 -0.14 -0.25 -0.40 0.15 -0.06 -0.10 0.04 28 1 -0.04 0.15 0.01 0.06 -0.43 0.00 0.01 -0.10 0.00 29 1 0.05 0.04 0.05 -0.08 -0.02 -0.08 0.23 0.03 0.24 30 1 0.06 0.05 -0.02 -0.10 -0.06 0.04 0.28 0.11 -0.14 31 1 0.06 0.01 0.01 -0.07 -0.01 -0.03 0.18 0.04 0.06 32 1 0.01 0.03 0.00 -0.02 0.10 -0.03 0.07 -0.48 0.13 33 1 -0.02 0.02 0.01 -0.06 0.06 0.02 0.26 -0.28 -0.09 34 1 0.00 0.02 0.01 -0.02 0.08 0.06 0.10 -0.37 -0.28 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 42 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 6 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 -0.01 0.00 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 53 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.04 109 110 111 A A A Frequencies -- 1429.5195 1435.0992 1443.2099 Red. masses -- 1.3830 1.5151 3.4548 Frc consts -- 1.6652 1.8385 4.2396 IR Inten -- 4.3226 8.4110 66.5896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.02 -0.02 0.00 -0.02 -0.01 0.05 0.02 -0.03 -0.09 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.13 0.01 -0.12 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 7 6 -0.08 0.04 0.08 0.09 -0.01 0.00 0.07 0.01 -0.03 8 8 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.01 9 6 -0.07 -0.03 -0.01 -0.13 0.00 0.03 -0.04 0.00 0.02 10 8 0.00 0.00 -0.01 0.01 0.00 -0.04 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.02 -0.06 -0.02 -0.01 0.03 0.01 0.00 0.00 -0.01 15 6 0.03 0.03 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 16 6 -0.01 0.05 0.01 0.01 -0.03 -0.01 0.00 0.00 0.01 17 1 0.02 0.00 0.00 -0.01 -0.03 0.00 0.02 0.14 -0.03 18 1 0.02 -0.01 0.01 0.09 -0.05 0.03 -0.18 0.14 -0.03 19 1 -0.04 0.04 0.04 0.06 -0.01 0.04 0.51 -0.07 0.43 20 1 0.55 -0.23 -0.31 -0.32 0.30 0.02 -0.28 0.10 0.30 21 1 0.30 -0.03 -0.03 0.47 -0.01 0.01 0.11 0.00 0.01 22 1 0.45 0.11 -0.10 0.66 0.17 0.02 0.20 0.05 0.03 23 1 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.04 0.02 24 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.01 0.03 25 1 0.00 0.00 -0.02 -0.01 -0.03 -0.03 0.00 0.01 -0.01 26 1 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 -0.02 27 1 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 0.02 28 1 0.00 0.03 0.00 -0.01 0.00 -0.01 0.03 0.01 0.01 29 1 -0.13 -0.01 -0.11 0.04 -0.01 0.04 0.04 -0.07 0.04 30 1 -0.14 -0.21 0.02 0.04 0.11 0.01 0.06 0.03 -0.03 31 1 -0.10 0.01 -0.15 0.03 -0.01 0.09 -0.01 -0.01 0.05 32 1 0.02 -0.13 0.05 -0.02 0.10 -0.03 -0.04 -0.04 -0.01 33 1 0.07 -0.06 -0.02 -0.05 0.04 0.02 0.01 0.00 -0.08 34 1 0.03 -0.11 -0.09 -0.03 0.08 0.07 0.03 0.02 -0.01 35 8 0.00 -0.01 0.00 0.00 0.02 0.01 -0.02 -0.08 -0.04 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 1 0.03 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.01 38 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 39 6 -0.02 0.01 0.04 0.01 -0.01 -0.08 0.03 0.00 0.35 40 8 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.07 -0.14 41 1 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 42 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 53 1 0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.01 112 113 114 A A A Frequencies -- 1463.5001 1471.6840 1475.7028 Red. masses -- 1.3293 1.0465 1.0555 Frc consts -- 1.6775 1.3354 1.3542 IR Inten -- 62.7668 0.5207 2.6777 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.01 12 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.03 0.02 0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.03 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 16 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 1 -0.01 -0.02 0.01 0.00 0.02 -0.01 -0.03 -0.04 0.02 18 1 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.04 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.02 21 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.04 -0.03 22 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 -0.05 23 1 0.00 0.01 -0.01 -0.11 -0.17 0.19 -0.17 0.20 -0.02 24 1 -0.01 0.00 0.00 0.46 0.01 0.13 0.00 -0.06 -0.16 25 1 0.00 -0.01 0.00 0.13 0.36 -0.10 0.07 0.14 0.14 26 1 0.01 0.00 -0.01 -0.08 -0.17 0.27 0.48 -0.22 -0.20 27 1 0.00 0.00 0.00 0.07 0.02 -0.40 -0.14 -0.34 -0.31 28 1 0.01 0.01 0.00 -0.46 0.00 -0.22 0.09 0.33 0.06 29 1 -0.05 -0.03 -0.05 0.00 0.00 0.00 0.03 -0.12 0.04 30 1 -0.07 0.10 0.07 -0.01 0.00 0.00 0.04 0.04 -0.02 31 1 0.03 -0.01 0.12 0.00 0.00 0.00 -0.06 -0.02 0.10 32 1 0.12 -0.18 0.11 0.01 0.00 0.01 -0.22 -0.06 -0.13 33 1 -0.08 0.11 -0.18 0.00 0.00 0.00 0.08 -0.07 -0.18 34 1 0.28 0.11 -0.16 0.01 0.00 -0.01 -0.08 0.09 0.11 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.12 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.30 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.40 0.07 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.03 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.05 -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.11 -0.04 -0.19 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 -0.06 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 -0.07 -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 53 1 -0.38 -0.16 -0.40 0.00 0.00 -0.01 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1475.9251 1479.2868 1487.5893 Red. masses -- 1.0546 1.1373 1.0853 Frc consts -- 1.3535 1.4663 1.4150 IR Inten -- 1.6783 16.1995 10.2770 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 14 6 -0.02 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 16 6 -0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 17 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 18 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.01 19 1 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 20 1 -0.10 0.05 0.04 0.03 -0.02 0.00 0.04 -0.03 -0.02 21 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.52 0.43 22 1 0.01 -0.01 0.03 -0.01 0.00 0.00 0.09 -0.27 0.62 23 1 -0.08 0.09 -0.01 -0.01 0.01 0.00 0.06 -0.03 -0.02 24 1 -0.01 -0.03 -0.07 0.00 0.00 -0.01 -0.09 0.02 0.04 25 1 0.03 0.06 0.07 0.00 0.01 0.00 -0.04 -0.11 -0.01 26 1 0.22 -0.10 -0.10 0.01 0.00 -0.01 0.05 -0.05 0.01 27 1 -0.07 -0.16 -0.14 -0.01 -0.01 0.00 0.00 -0.03 -0.12 28 1 0.05 0.15 0.03 0.01 0.01 0.01 -0.07 0.07 -0.03 29 1 -0.05 0.25 -0.06 -0.20 -0.10 -0.20 -0.01 0.02 -0.01 30 1 -0.08 -0.12 0.02 -0.22 0.43 0.25 -0.02 0.00 0.01 31 1 0.12 0.05 -0.25 0.17 -0.01 0.45 0.02 0.00 -0.01 32 1 0.46 0.15 0.28 0.13 -0.13 0.12 -0.04 -0.02 -0.02 33 1 -0.16 0.13 0.40 -0.12 0.18 -0.19 0.02 -0.01 -0.04 34 1 0.16 -0.20 -0.23 0.30 0.14 -0.16 -0.01 0.02 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 0.00 0.00 0.11 -0.02 -0.02 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 48 1 0.00 0.00 0.01 -0.02 0.01 0.09 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 50 1 -0.01 0.00 0.02 -0.06 0.02 0.12 0.00 0.00 0.00 51 1 0.01 0.00 0.00 0.06 0.00 0.03 0.00 0.00 0.00 52 1 0.01 0.00 0.02 0.06 0.01 0.12 0.00 0.00 0.00 53 1 0.01 0.00 0.00 0.13 0.05 0.12 -0.01 0.00 0.00 118 119 120 A A A Frequencies -- 1492.3183 1494.3478 1495.9728 Red. masses -- 1.0863 1.5292 1.0767 Frc consts -- 1.4253 2.0120 1.4197 IR Inten -- 5.7388 7.2863 9.8026 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 0.01 0.02 0.01 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 12 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.02 0.01 0.00 13 6 -0.01 -0.06 -0.02 0.01 0.00 0.00 0.04 -0.03 0.01 14 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 17 1 0.02 0.02 -0.01 -0.03 -0.05 0.02 -0.12 -0.13 0.07 18 1 0.03 0.02 0.04 0.00 -0.05 -0.05 -0.03 -0.13 -0.15 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 20 1 0.01 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 0.00 21 1 0.02 0.13 0.11 0.00 -0.02 -0.02 0.00 0.00 0.00 22 1 0.04 -0.06 0.15 0.00 0.01 -0.02 0.02 0.01 0.00 23 1 -0.31 0.20 0.08 -0.01 0.06 -0.04 -0.15 0.45 -0.21 24 1 0.35 -0.12 -0.22 -0.06 -0.01 -0.05 -0.30 -0.12 -0.38 25 1 0.20 0.49 0.09 -0.01 -0.02 0.04 0.01 -0.01 0.29 26 1 -0.09 0.17 -0.08 -0.04 -0.01 0.05 -0.21 -0.05 0.26 27 1 -0.03 0.04 0.38 0.02 0.02 -0.03 0.09 0.15 -0.13 28 1 0.28 -0.17 0.12 -0.06 -0.02 -0.03 -0.30 -0.15 -0.15 29 1 -0.01 0.03 -0.01 -0.19 0.16 -0.19 0.02 -0.01 0.02 30 1 -0.02 0.00 0.01 -0.22 0.25 0.20 0.02 -0.03 -0.02 31 1 0.02 0.01 -0.01 0.29 0.05 0.14 -0.03 0.00 -0.02 32 1 -0.02 -0.01 -0.01 -0.06 0.10 -0.05 0.01 -0.02 0.01 33 1 0.01 -0.01 -0.01 0.10 -0.14 0.16 -0.02 0.02 -0.03 34 1 -0.01 0.00 0.01 -0.20 -0.14 0.07 0.03 0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.16 0.00 -0.03 -0.02 0.00 0.00 38 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 8 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 0.22 -0.03 -0.07 -0.02 0.00 0.01 42 6 0.00 0.00 0.00 0.06 0.01 0.08 -0.01 0.00 -0.01 43 6 0.00 0.00 0.00 0.02 -0.01 -0.06 0.00 0.00 0.01 44 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.01 0.00 0.00 45 6 0.00 0.00 0.00 -0.08 0.01 0.05 0.01 0.00 -0.01 46 1 0.00 0.00 0.00 -0.09 0.00 -0.07 0.01 0.00 0.01 47 6 0.00 0.00 0.00 0.06 -0.01 -0.05 -0.01 0.00 0.01 48 1 0.00 0.00 -0.01 0.00 -0.02 -0.15 0.00 0.00 0.02 49 6 0.00 0.00 0.00 0.05 0.00 0.06 -0.01 0.00 -0.01 50 1 0.00 0.00 -0.01 0.08 -0.04 -0.26 -0.01 0.01 0.03 51 1 0.00 0.00 0.00 -0.21 0.02 -0.06 0.03 0.00 0.01 52 1 0.00 0.00 -0.01 -0.18 -0.02 -0.32 0.02 0.00 0.04 53 1 0.00 0.00 0.00 0.13 0.05 0.18 -0.01 0.00 -0.01 121 122 123 A A A Frequencies -- 1498.8730 1505.4610 1513.8993 Red. masses -- 1.1588 1.1342 1.0899 Frc consts -- 1.5338 1.5146 1.4717 IR Inten -- 7.7739 7.6597 1.0358 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 -0.07 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 14 6 0.04 -0.03 0.02 0.02 0.00 -0.04 0.00 0.00 0.00 15 6 -0.01 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 16 6 0.01 0.03 0.01 0.01 0.03 -0.03 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.28 0.53 -0.26 18 1 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.48 0.49 19 1 0.03 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.01 20 1 -0.09 0.04 0.05 0.07 -0.04 -0.01 0.00 0.00 0.00 21 1 0.01 -0.04 -0.03 0.00 0.01 0.01 0.00 0.01 0.00 22 1 -0.01 0.02 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 23 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 0.15 -0.10 24 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.11 -0.05 -0.14 25 1 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 0.08 26 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 0.06 27 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.07 28 1 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.08 0.00 -0.04 29 1 -0.17 0.51 -0.19 -0.06 -0.23 -0.04 0.00 0.00 0.00 30 1 -0.27 -0.02 0.15 -0.01 0.27 0.08 0.00 0.00 0.00 31 1 0.42 0.11 -0.27 -0.01 -0.04 0.34 0.00 0.00 0.00 32 1 -0.24 -0.10 -0.14 0.03 0.26 -0.02 0.00 0.00 0.00 33 1 0.14 -0.14 -0.14 0.13 -0.22 0.45 0.00 0.00 0.00 34 1 -0.14 0.04 0.12 -0.33 -0.35 0.07 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 37 1 -0.10 0.00 0.02 -0.13 0.00 0.02 0.01 0.00 0.00 38 6 0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 41 1 -0.14 0.02 0.04 -0.18 0.03 0.05 -0.01 0.00 0.00 42 6 -0.03 0.00 -0.03 -0.03 0.00 -0.03 0.00 0.00 0.01 43 6 -0.01 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 44 6 0.03 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 45 6 0.03 -0.01 -0.02 0.03 0.00 -0.01 0.00 0.00 0.00 46 1 0.05 0.00 0.03 0.07 0.00 0.02 -0.01 0.00 0.00 47 6 -0.03 0.00 0.02 -0.02 0.00 0.01 0.01 0.00 0.00 48 1 0.00 0.01 0.05 0.02 0.00 0.03 0.00 0.00 -0.01 49 6 -0.02 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 50 1 -0.02 0.01 0.10 0.00 0.01 0.06 0.00 0.00 -0.01 51 1 0.09 -0.01 0.02 0.09 -0.01 0.02 -0.02 0.00 0.00 52 1 0.08 0.01 0.13 0.07 0.01 0.11 -0.01 0.00 -0.02 53 1 -0.10 -0.04 -0.12 -0.16 -0.06 -0.18 -0.01 0.00 -0.01 124 125 126 A A A Frequencies -- 1539.6989 1628.5815 1655.3853 Red. masses -- 2.2270 3.4622 4.9984 Frc consts -- 3.1106 5.4103 8.0701 IR Inten -- 3.7783 304.3213 111.2665 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 18 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 33 1 0.02 -0.03 0.03 -0.02 0.03 -0.01 0.01 -0.01 0.01 34 1 -0.03 -0.03 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 36 6 0.00 -0.02 -0.04 0.28 0.03 0.01 -0.22 -0.03 -0.04 37 1 0.08 0.00 -0.06 -0.33 0.05 0.10 0.40 -0.04 -0.13 38 6 0.05 0.01 0.02 -0.24 -0.03 -0.06 0.15 0.02 0.05 39 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.02 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 41 1 -0.13 0.04 0.05 0.48 -0.08 -0.23 -0.23 0.07 0.14 42 6 -0.11 0.02 0.10 -0.04 0.01 0.10 0.19 0.02 0.21 43 6 0.12 -0.01 0.04 -0.10 0.01 -0.01 -0.15 0.00 -0.10 44 6 -0.01 -0.01 -0.11 0.01 -0.01 -0.09 -0.01 -0.02 -0.18 45 6 0.02 -0.02 -0.14 0.07 0.00 0.04 0.03 0.02 0.18 46 1 -0.47 0.05 0.05 0.13 -0.02 -0.01 0.21 -0.03 -0.12 47 6 0.16 -0.01 0.02 0.10 0.00 0.07 0.11 0.00 0.12 48 1 -0.26 0.05 0.31 -0.16 0.01 0.21 -0.18 0.03 0.09 49 6 -0.07 0.02 0.08 -0.11 -0.01 -0.13 -0.14 -0.02 -0.25 50 1 -0.25 0.06 0.32 0.06 0.00 0.07 0.20 -0.03 -0.08 51 1 -0.48 0.05 0.03 -0.11 0.02 0.08 -0.13 0.03 0.14 52 1 -0.15 0.01 -0.01 0.11 0.02 0.24 0.20 0.02 0.31 53 1 -0.10 -0.06 -0.15 0.12 0.08 0.40 -0.06 -0.06 -0.23 127 128 129 A A A Frequencies -- 1673.1066 3049.7553 3058.9961 Red. masses -- 5.7145 1.0818 1.0353 Frc consts -- 9.4248 5.9280 5.7081 IR Inten -- 73.2940 15.6013 14.2320 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.04 -0.05 -0.03 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 0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 0.00 0.00 0.00 0.00 16 6 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 -0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 19 1 0.00 0.00 0.00 -0.13 -0.39 0.10 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.47 0.62 0.35 -0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.05 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.03 -0.17 -0.07 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.31 -0.29 -0.36 24 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.50 -0.16 25 1 0.00 0.00 0.00 0.01 0.00 0.00 0.52 -0.22 0.02 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.10 0.11 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.07 -0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.15 29 1 0.00 0.00 0.00 -0.07 0.01 0.08 0.01 0.00 -0.01 30 1 0.00 0.00 0.00 -0.04 0.03 -0.09 0.00 0.00 0.01 31 1 0.00 0.00 0.00 0.04 -0.14 -0.01 0.00 0.01 0.00 32 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.18 0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.29 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.22 -0.04 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.20 0.04 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.38 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.27 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.13 0.04 0.40 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.11 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.07 -0.05 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.31 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.14 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3061.5926 3065.1185 3067.5434 Red. masses -- 1.0413 1.0354 1.0789 Frc consts -- 5.7508 5.7314 5.9814 IR Inten -- 11.8883 15.7573 51.2632 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -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 0.00 0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.01 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 0.01 18 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 1 -0.10 -0.30 0.08 0.00 0.01 0.00 0.25 0.75 -0.20 20 1 0.03 0.04 0.02 0.00 0.00 0.00 0.21 0.28 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.10 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.25 -0.10 23 1 0.00 0.00 0.00 -0.10 -0.09 -0.11 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.16 -0.05 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.16 -0.07 0.01 -0.01 0.00 0.00 26 1 0.00 0.00 0.00 -0.30 -0.31 -0.34 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.50 -0.22 0.05 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.24 0.02 0.49 0.00 0.00 0.00 29 1 0.35 -0.05 -0.40 0.00 0.00 0.00 0.10 -0.01 -0.12 30 1 0.24 -0.18 0.49 0.00 0.00 0.00 0.07 -0.05 0.14 31 1 -0.14 0.48 0.04 0.00 0.00 0.00 -0.03 0.12 0.01 32 1 -0.05 0.00 0.08 0.00 0.00 0.00 -0.03 0.00 0.05 33 1 0.05 0.03 0.00 0.00 0.00 0.00 0.03 0.02 0.00 34 1 -0.05 0.03 -0.07 0.00 0.00 0.00 -0.04 0.02 -0.05 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3074.8721 3081.7941 3084.4578 Red. masses -- 1.0381 1.0654 1.0639 Frc consts -- 5.7830 5.9618 5.9637 IR Inten -- 20.0991 90.6194 26.7029 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 0.04 0.05 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.02 -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 0.01 -0.03 -0.05 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.15 -0.36 18 1 0.00 0.00 0.00 -0.05 -0.04 0.05 -0.52 -0.50 0.57 19 1 -0.01 -0.03 0.01 0.06 0.16 -0.04 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.01 0.17 0.23 0.12 -0.01 -0.02 -0.01 21 1 0.00 -0.02 0.03 0.01 -0.32 0.33 0.00 0.03 -0.03 22 1 -0.01 0.06 0.02 -0.15 0.73 0.30 0.01 -0.07 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 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 -0.01 29 1 -0.06 0.01 0.07 0.03 0.00 -0.03 0.00 0.00 0.00 30 1 -0.04 0.03 -0.08 0.02 -0.01 0.04 0.00 0.00 0.00 31 1 0.02 -0.09 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 32 1 -0.33 0.03 0.52 0.02 0.00 -0.03 0.00 0.00 0.00 33 1 0.35 0.24 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 34 1 -0.36 0.20 -0.49 0.02 -0.01 0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3143.3600 3143.6061 3143.9779 Red. masses -- 1.1047 1.1034 1.1035 Frc consts -- 6.4309 6.4244 6.4268 IR Inten -- 16.7578 8.1684 11.9620 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 0.08 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 0.02 0.00 -0.08 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.04 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 1 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 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.59 0.64 0.00 -0.03 0.04 0.00 0.04 -0.05 22 1 0.09 -0.42 -0.18 0.01 -0.02 -0.01 -0.01 0.03 0.01 23 1 0.03 0.03 0.03 0.00 0.00 0.00 0.40 0.38 0.47 24 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.14 -0.05 25 1 0.04 -0.02 0.00 0.00 0.00 0.00 0.54 -0.23 0.01 26 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.12 -0.13 -0.14 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.20 0.09 -0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 29 1 0.01 0.00 -0.02 -0.46 0.06 0.52 0.00 0.00 0.00 30 1 -0.03 0.02 -0.05 0.25 -0.17 0.47 0.00 0.00 0.00 31 1 -0.01 0.04 0.00 -0.02 0.10 -0.01 0.00 0.00 0.00 32 1 -0.01 0.00 0.02 0.16 -0.02 -0.24 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 34 1 0.01 -0.01 0.01 -0.17 0.09 -0.22 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 1 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 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3147.3768 3149.2272 3151.6851 Red. masses -- 1.1028 1.1035 1.1026 Frc consts -- 6.4364 6.4481 6.4531 IR Inten -- 38.3396 23.9797 39.9769 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.09 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 16 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.08 17 1 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 18 1 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 0.03 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 1 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.16 0.13 0.18 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.05 0.77 -0.26 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.45 0.18 -0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.11 -0.05 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 29 1 -0.22 0.02 0.26 0.00 0.00 0.00 -0.17 0.03 0.18 30 1 -0.17 0.11 -0.35 0.00 0.00 0.00 0.16 -0.11 0.31 31 1 -0.21 0.78 0.07 0.00 0.00 0.00 0.04 -0.15 -0.02 32 1 -0.09 0.01 0.13 0.00 0.00 0.00 -0.33 0.04 0.51 33 1 0.03 0.02 0.00 0.00 0.00 0.00 0.05 0.04 -0.01 34 1 0.09 -0.05 0.12 0.00 0.00 0.00 0.36 -0.20 0.47 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3152.8994 3156.3451 3169.3572 Red. masses -- 1.1030 1.1044 1.1032 Frc consts -- 6.4599 6.4825 6.5290 IR Inten -- 37.4025 29.7747 9.2347 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 -0.09 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.08 -0.01 -0.04 0.04 -0.03 -0.08 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 6 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 -0.02 0.37 0.85 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.21 -0.21 0.22 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.11 0.11 0.13 0.02 0.01 0.02 -0.01 -0.01 -0.01 24 1 -0.01 -0.05 0.02 0.00 0.06 -0.02 0.00 -0.04 0.01 25 1 0.24 -0.10 0.01 -0.04 0.01 0.00 0.02 -0.01 0.00 26 1 0.36 0.38 0.42 0.22 0.22 0.23 0.00 0.00 -0.01 27 1 0.59 -0.27 0.05 -0.38 0.17 -0.05 0.00 0.00 0.00 28 1 -0.02 0.00 0.01 -0.36 0.02 0.73 0.00 0.00 0.00 29 1 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3176.2340 3182.9434 3186.9300 Red. masses -- 1.0869 1.0945 1.0675 Frc consts -- 6.4604 6.5330 6.3881 IR Inten -- 13.5949 7.7672 38.2923 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 6 -0.01 0.00 0.00 -0.08 -0.03 0.00 0.04 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 1 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 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 1 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 32 1 0.01 0.00 -0.02 0.16 -0.02 -0.27 -0.07 0.01 0.12 33 1 0.05 0.04 0.01 0.66 0.47 0.07 -0.31 -0.22 -0.03 34 1 0.01 -0.01 0.01 0.11 -0.08 0.17 -0.05 0.04 -0.08 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 -0.03 -0.08 0.00 0.00 0.01 0.01 0.00 0.01 37 1 0.12 0.32 0.91 -0.02 -0.04 -0.12 -0.01 -0.04 -0.11 38 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.05 -0.01 -0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 0.03 0.08 0.07 0.11 0.30 0.15 0.24 0.67 42 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.03 49 6 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 -0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 53 1 0.12 -0.05 -0.09 0.19 -0.07 -0.15 0.40 -0.15 -0.31 148 149 150 A A A Frequencies -- 3192.9491 3198.8465 3210.0268 Red. masses -- 1.0879 1.0891 1.0926 Frc consts -- 6.5346 6.5658 6.6330 IR Inten -- 4.1217 2.0808 20.6244 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 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 1 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.01 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 -0.07 0.00 0.01 0.04 0.00 0.00 0.02 44 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 45 6 0.03 0.00 0.02 0.01 0.00 0.00 0.04 0.00 0.02 46 1 0.02 0.10 0.78 -0.01 -0.06 -0.49 0.00 -0.03 -0.24 47 6 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.06 48 1 -0.04 0.00 -0.03 -0.14 0.00 -0.08 0.26 0.00 0.15 49 6 -0.03 0.00 0.01 -0.05 0.01 0.03 -0.03 0.00 0.02 50 1 -0.39 0.01 -0.22 -0.07 0.00 -0.03 -0.41 0.01 -0.23 51 1 0.00 0.02 0.22 0.01 0.06 0.55 -0.02 -0.07 -0.66 52 1 0.30 -0.05 -0.18 0.54 -0.09 -0.32 0.35 -0.06 -0.21 53 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.02 -0.01 -0.01 151 152 153 A A A Frequencies -- 3220.5559 3229.7031 3292.2925 Red. masses -- 1.0972 1.0960 1.1172 Frc consts -- 6.7051 6.7359 7.1345 IR Inten -- 34.7806 14.0115 2.2029 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 6 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 1 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 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 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 1 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 1 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 0.02 0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.07 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.08 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.13 0.20 0.55 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.03 0.00 0.02 -0.07 0.00 -0.04 0.00 0.00 0.00 45 6 0.06 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 46 1 0.00 -0.03 -0.25 0.00 -0.01 -0.06 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 48 1 -0.30 0.01 -0.17 0.76 -0.02 0.43 0.02 0.00 0.01 49 6 0.04 -0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 50 1 -0.64 0.01 -0.36 -0.14 0.00 -0.08 0.00 0.00 0.00 51 1 0.01 0.02 0.15 0.01 0.05 0.40 0.00 0.00 0.00 52 1 -0.42 0.07 0.25 -0.17 0.03 0.10 0.00 0.00 0.00 53 1 -0.02 0.01 0.01 0.03 -0.01 -0.02 -0.61 0.22 0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 378.16785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6836.734209915.66461********** X 0.99957 -0.02925 0.00155 Y 0.02923 0.99944 0.01609 Z -0.00202 -0.01604 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01267 0.00874 0.00650 Rotational constants (GHZ): 0.26398 0.18201 0.13540 1 imaginary frequencies ignored. Zero-point vibrational energy 1154996.3 (Joules/Mol) 276.05073 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.10 70.64 75.49 81.29 87.90 (Kelvin) 121.21 131.84 152.65 192.47 220.59 228.98 253.05 266.51 295.35 307.71 332.08 352.46 366.59 368.41 397.30 407.40 440.39 445.37 476.30 497.56 502.16 546.49 563.03 578.56 586.17 605.82 628.94 661.04 666.71 697.46 711.15 738.08 764.16 811.86 831.01 881.85 913.42 925.22 946.27 953.39 1010.33 1021.05 1080.60 1137.29 1162.29 1189.07 1193.42 1207.26 1228.48 1254.86 1267.48 1276.99 1302.75 1316.55 1352.95 1354.70 1386.18 1391.79 1419.89 1437.51 1450.19 1455.71 1456.93 1457.95 1462.45 1472.52 1484.47 1491.19 1515.51 1520.36 1550.62 1561.16 1574.59 1604.89 1625.23 1633.38 1658.54 1675.76 1706.29 1713.93 1723.99 1745.81 1746.81 1780.93 1787.46 1791.54 1813.30 1851.22 1870.63 1888.08 1900.29 1906.21 1919.52 1944.70 1952.14 1971.39 1982.74 2005.02 2027.36 2030.94 2041.56 2042.71 2056.76 2064.79 2076.45 2105.65 2117.42 2123.20 2123.52 2128.36 2140.31 2147.11 2150.03 2152.37 2156.54 2166.02 2178.16 2215.28 2343.16 2381.73 2407.22 4387.91 4401.21 4404.94 4410.02 4413.51 4424.05 4434.01 4437.84 4522.59 4522.94 4523.48 4528.37 4531.03 4534.57 4536.31 4541.27 4559.99 4569.89 4579.54 4585.28 4593.94 4602.42 4618.51 4633.66 4646.82 4736.87 Zero-point correction= 0.439915 (Hartree/Particle) Thermal correction to Energy= 0.464584 Thermal correction to Enthalpy= 0.465528 Thermal correction to Gibbs Free Energy= 0.386893 Sum of electronic and zero-point Energies= -1303.677681 Sum of electronic and thermal Energies= -1303.653012 Sum of electronic and thermal Enthalpies= -1303.652068 Sum of electronic and thermal Free Energies= -1303.730703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.531 98.348 165.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 35.156 Vibrational 289.754 92.386 86.663 Vibration 1 0.594 1.984 5.833 Vibration 2 0.595 1.978 4.854 Vibration 3 0.596 1.977 4.722 Vibration 4 0.596 1.975 4.576 Vibration 5 0.597 1.973 4.422 Vibration 6 0.601 1.960 3.789 Vibration 7 0.602 1.955 3.625 Vibration 8 0.605 1.944 3.339 Vibration 9 0.613 1.920 2.891 Vibration 10 0.619 1.899 2.631 Vibration 11 0.621 1.892 2.560 Vibration 12 0.628 1.872 2.372 Vibration 13 0.631 1.860 2.275 Vibration 14 0.640 1.832 2.085 Vibration 15 0.644 1.820 2.010 Vibration 16 0.653 1.794 1.873 Vibration 17 0.660 1.771 1.766 Vibration 18 0.665 1.755 1.697 Vibration 19 0.666 1.753 1.689 Vibration 20 0.678 1.718 1.557 Vibration 21 0.682 1.705 1.515 Vibration 22 0.696 1.662 1.383 Vibration 23 0.699 1.656 1.365 Vibration 24 0.713 1.613 1.255 Vibration 25 0.724 1.584 1.185 Vibration 26 0.726 1.577 1.171 Vibration 27 0.750 1.513 1.040 Vibration 28 0.759 1.489 0.995 Vibration 29 0.768 1.466 0.955 Vibration 30 0.772 1.454 0.936 Vibration 31 0.784 1.424 0.888 Vibration 32 0.797 1.389 0.836 Vibration 33 0.817 1.340 0.768 Vibration 34 0.821 1.331 0.756 Vibration 35 0.841 1.284 0.697 Vibration 36 0.850 1.263 0.673 Vibration 37 0.868 1.221 0.626 Vibration 38 0.886 1.181 0.585 Vibration 39 0.920 1.109 0.515 Vibration 40 0.934 1.080 0.490 Vibration 41 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.110154-177 -177.958001 -409.763440 Total V=0 0.244541D+25 24.388351 56.156254 Vib (Bot) 0.354152-193 -193.450810 -445.436951 Vib (Bot) 1 0.691219D+01 0.839616 1.933287 Vib (Bot) 2 0.421107D+01 0.624392 1.437717 Vib (Bot) 3 0.393895D+01 0.595380 1.370914 Vib (Bot) 4 0.365645D+01 0.563059 1.296492 Vib (Bot) 5 0.337965D+01 0.528871 1.217771 Vib (Bot) 6 0.244285D+01 0.387897 0.893167 Vib (Bot) 7 0.224317D+01 0.350863 0.807892 Vib (Bot) 8 0.193195D+01 0.285995 0.658528 Vib (Bot) 9 0.152249D+01 0.182554 0.420347 Vib (Bot) 10 0.132129D+01 0.120998 0.278608 Vib (Bot) 11 0.127060D+01 0.104009 0.239491 Vib (Bot) 12 0.114361D+01 0.058278 0.134190 Vib (Bot) 13 0.108232D+01 0.034355 0.079105 Vib (Bot) 14 0.969344D+00 -0.013522 -0.031135 Vib (Bot) 15 0.927227D+00 -0.032814 -0.075557 Vib (Bot) 16 0.853041D+00 -0.069030 -0.158948 Vib (Bot) 17 0.798595D+00 -0.097674 -0.224902 Vib (Bot) 18 0.764254D+00 -0.116762 -0.268855 Vib (Bot) 19 0.760017D+00 -0.119177 -0.274415 Vib (Bot) 20 0.697667D+00 -0.156352 -0.360013 Vib (Bot) 21 0.677863D+00 -0.168858 -0.388810 Vib (Bot) 22 0.619173D+00 -0.208188 -0.479371 Vib (Bot) 23 0.611023D+00 -0.213942 -0.492621 Vib (Bot) 24 0.564043D+00 -0.248688 -0.572625 Vib (Bot) 25 0.534953D+00 -0.271684 -0.625576 Vib (Bot) 26 0.528961D+00 -0.276576 -0.636840 Vib (Bot) 27 0.476073D+00 -0.322326 -0.742184 Vib (Bot) 28 0.458336D+00 -0.338816 -0.780152 Vib (Bot) 29 0.442557D+00 -0.354031 -0.815187 Vib (Bot) 30 0.435099D+00 -0.361412 -0.832183 Vib (Bot) 31 0.416674D+00 -0.380204 -0.875451 Vib (Bot) 32 0.396364D+00 -0.401906 -0.925423 Vib (Bot) 33 0.370370D+00 -0.431364 -0.993252 Vib (Bot) 34 0.366024D+00 -0.436491 -1.005057 Vib (Bot) 35 0.343597D+00 -0.463951 -1.068287 Vib (Bot) 36 0.334197D+00 -0.475998 -1.096025 Vib (Bot) 37 0.316669D+00 -0.499394 -1.149898 Vib (Bot) 38 0.300804D+00 -0.521717 -1.201297 Vib (Bot) 39 0.274290D+00 -0.561790 -1.293570 Vib (Bot) 40 0.264466D+00 -0.577630 -1.330042 Vib (Bot) 41 0.240381D+00 -0.619100 -1.425531 Vib (V=0) 0.786216D+09 8.895542 20.482742 Vib (V=0) 1 0.743025D+01 0.871004 2.005560 Vib (V=0) 2 0.474065D+01 0.675838 1.556174 Vib (V=0) 3 0.447056D+01 0.650362 1.497513 Vib (V=0) 4 0.419048D+01 0.622263 1.432814 Vib (V=0) 5 0.391643D+01 0.592890 1.365181 Vib (V=0) 6 0.299350D+01 0.476179 1.096442 Vib (V=0) 7 0.279822D+01 0.446882 1.028985 Vib (V=0) 8 0.249560D+01 0.397175 0.914529 Vib (V=0) 9 0.210249D+01 0.322734 0.743122 Vib (V=0) 10 0.191273D+01 0.281654 0.648532 Vib (V=0) 11 0.186544D+01 0.270782 0.623497 Vib (V=0) 12 0.174814D+01 0.242575 0.558550 Vib (V=0) 13 0.169223D+01 0.228459 0.526047 Vib (V=0) 14 0.159070D+01 0.201589 0.464175 Vib (V=0) 15 0.155345D+01 0.191296 0.440476 Vib (V=0) 16 0.148878D+01 0.172830 0.397955 Vib (V=0) 17 0.144221D+01 0.159027 0.366174 Vib (V=0) 18 0.141328D+01 0.150229 0.345915 Vib (V=0) 19 0.140974D+01 0.149139 0.343405 Vib (V=0) 20 0.135834D+01 0.133007 0.306260 Vib (V=0) 21 0.134232D+01 0.127855 0.294397 Vib (V=0) 22 0.129585D+01 0.112554 0.259166 Vib (V=0) 23 0.128952D+01 0.110430 0.254274 Vib (V=0) 24 0.125375D+01 0.098212 0.226142 Vib (V=0) 25 0.123224D+01 0.090695 0.208833 Vib (V=0) 26 0.122787D+01 0.089154 0.205284 Vib (V=0) 27 0.119040D+01 0.075691 0.174285 Vib (V=0) 28 0.117829D+01 0.071251 0.164061 Vib (V=0) 29 0.116772D+01 0.067340 0.155057 Vib (V=0) 30 0.116281D+01 0.065507 0.150835 Vib (V=0) 31 0.115086D+01 0.061022 0.140509 Vib (V=0) 32 0.113805D+01 0.056160 0.129314 Vib (V=0) 33 0.112223D+01 0.050083 0.115321 Vib (V=0) 34 0.111966D+01 0.049085 0.113021 Vib (V=0) 35 0.110668D+01 0.044021 0.101363 Vib (V=0) 36 0.110140D+01 0.041947 0.096586 Vib (V=0) 37 0.109184D+01 0.038161 0.087868 Vib (V=0) 38 0.108351D+01 0.034833 0.080205 Vib (V=0) 39 0.107029D+01 0.029503 0.067933 Vib (V=0) 40 0.106563D+01 0.027608 0.063570 Vib (V=0) 41 0.105478D+01 0.023163 0.053334 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.107604D+08 7.031827 16.191380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008319 -0.000013816 -0.000005579 2 8 0.000023609 -0.000021404 -0.000022176 3 6 0.000007478 -0.000004778 -0.000013606 4 8 -0.000009769 0.000029157 0.000003099 5 6 -0.000009527 -0.000013928 0.000014610 6 8 -0.000026947 -0.000017416 0.000039871 7 6 -0.000000456 -0.000003785 -0.000001305 8 8 0.000007940 0.000022035 -0.000036321 9 6 -0.000011189 -0.000003636 -0.000029334 10 8 0.000036334 -0.000041951 -0.000022106 11 6 0.000003207 -0.000024843 0.000055371 12 6 -0.000018318 0.000031286 -0.000044553 13 6 -0.000019076 -0.000027627 0.000010978 14 6 0.000018893 0.000024523 -0.000000386 15 6 0.000067819 0.000016426 0.000006763 16 6 -0.000005052 0.000041865 0.000020333 17 1 -0.000003037 0.000002541 -0.000012783 18 1 0.000004798 -0.000000381 -0.000000759 19 1 0.000001037 0.000015074 -0.000003356 20 1 0.000005062 -0.000002487 0.000006773 21 1 -0.000002692 -0.000037015 0.000050631 22 1 -0.000007549 0.000051297 0.000025940 23 1 0.000036834 -0.000029237 -0.000016445 24 1 0.000001160 0.000066192 -0.000022152 25 1 -0.000031749 -0.000020065 0.000008517 26 1 0.000001857 0.000000864 -0.000005703 27 1 -0.000015323 -0.000006856 0.000005024 28 1 0.000043462 0.000004193 0.000032863 29 1 -0.000037966 -0.000008934 -0.000042259 30 1 -0.000019849 -0.000012764 0.000038760 31 1 0.000015869 -0.000010375 0.000004919 32 1 -0.000029747 -0.000002941 -0.000063791 33 1 0.000039529 -0.000030525 -0.000003162 34 1 -0.000020038 -0.000001091 0.000016141 35 8 0.000007264 -0.000038972 -0.000000805 36 6 -0.000069074 0.000058039 0.000126614 37 1 -0.000007068 -0.000052843 -0.000101291 38 6 -0.000026268 -0.000016865 -0.000004719 39 6 0.000018394 0.000004694 0.000002336 40 8 -0.000003742 0.000013336 -0.000014214 41 1 -0.000001374 -0.000012957 -0.000021358 42 6 0.000012828 0.000021376 0.000012979 43 6 0.000009708 0.000000146 -0.000012543 44 6 0.000037769 -0.000006955 -0.000060716 45 6 0.000102518 0.000018602 -0.000015772 46 1 0.000008329 -0.000008439 -0.000027544 47 6 0.000001493 0.000009310 -0.000014012 48 1 -0.000040519 0.000014278 0.000046485 49 6 -0.000046896 -0.000031853 -0.000078468 50 1 -0.000117972 0.000016839 0.000095228 51 1 -0.000024354 0.000002562 0.000006163 52 1 0.000004530 0.000018704 0.000018682 53 1 0.000096146 0.000021399 0.000048139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126614 RMS 0.000032938 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 --- -0.16206 0.00016 0.00040 0.00042 0.00056 Eigenvalues --- 0.00065 0.00114 0.00118 0.00126 0.00183 Eigenvalues --- 0.00192 0.00249 0.00270 0.00309 0.00411 Eigenvalues --- 0.00465 0.00571 0.00608 0.00732 0.00761 Eigenvalues --- 0.00847 0.01026 0.01133 0.01440 0.01527 Eigenvalues --- 0.01575 0.01848 0.01956 0.02131 0.02509 Eigenvalues --- 0.02740 0.02966 0.03073 0.03260 0.03442 Eigenvalues --- 0.03461 0.03609 0.03840 0.04434 0.04693 Eigenvalues --- 0.04968 0.05190 0.05301 0.05418 0.05520 Eigenvalues --- 0.05566 0.05653 0.05804 0.05957 0.06000 Eigenvalues --- 0.06145 0.06324 0.06636 0.06765 0.06923 Eigenvalues --- 0.07129 0.07390 0.07519 0.08104 0.08424 Eigenvalues --- 0.09169 0.09541 0.09690 0.09945 0.10279 Eigenvalues --- 0.10392 0.10519 0.10617 0.10765 0.11370 Eigenvalues --- 0.11498 0.11687 0.12146 0.12487 0.12685 Eigenvalues --- 0.13168 0.13698 0.14032 0.14770 0.15272 Eigenvalues --- 0.15672 0.17113 0.17509 0.18130 0.18481 Eigenvalues --- 0.19219 0.19736 0.20721 0.20758 0.21487 Eigenvalues --- 0.21953 0.22220 0.22996 0.23516 0.24735 Eigenvalues --- 0.24786 0.26326 0.27810 0.30301 0.32626 Eigenvalues --- 0.33313 0.36440 0.36998 0.38520 0.41842 Eigenvalues --- 0.45340 0.45441 0.46669 0.48340 0.49608 Eigenvalues --- 0.51905 0.54193 0.56775 0.57813 0.58375 Eigenvalues --- 0.60385 0.62411 0.63120 0.63238 0.65136 Eigenvalues --- 0.68536 0.68749 0.72648 0.73605 0.75127 Eigenvalues --- 0.76112 0.78783 0.79314 0.79720 0.80220 Eigenvalues --- 0.81171 0.82429 0.83767 0.83873 0.84493 Eigenvalues --- 0.85327 0.85764 0.85921 0.86534 0.88364 Eigenvalues --- 0.89246 0.89800 0.91575 0.92702 0.93940 Eigenvalues --- 1.00439 1.01505 1.03354 1.10512 1.14301 Eigenvalues --- 1.27705 1.30694 1.32460 Eigenvalue 1 is -1.62D-01 should be greater than 0.000000 Eigenvector: Y35 Z35 Y38 Y40 Z39 1 0.67855 -0.41690 -0.40939 -0.29651 0.20452 Z38 Y36 X36 Z40 X38 1 0.14940 -0.09872 -0.09276 -0.07311 0.05755 Angle between quadratic step and forces= 84.52 degrees. Linear search not attempted -- first point. TrRot= -0.000165 -0.000036 -0.000338 -1.528754 0.000147 1.528733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.41272 -0.00001 0.00000 -0.00023 -0.00042 -3.41314 Y1 -1.60313 -0.00001 0.00000 -0.00119 -0.00137 -1.60450 Z1 1.44458 -0.00001 0.00000 -0.00785 -0.00841 1.43617 X2 -4.34571 0.00002 0.00000 0.00107 0.00083 -4.34488 Y2 -4.10288 -0.00002 0.00000 -0.00130 -0.00149 -4.10437 Z2 1.65694 -0.00002 0.00000 -0.00441 -0.00532 1.65162 X3 -0.76131 0.00001 0.00000 0.00104 0.00084 -0.76047 Y3 -1.90732 0.00000 0.00000 -0.00173 -0.00179 -1.90911 Z3 0.31027 -0.00001 0.00000 -0.00479 -0.00541 0.30486 X4 -0.53259 -0.00001 0.00000 0.00167 0.00141 -0.53118 Y4 -4.50689 0.00003 0.00000 -0.00187 -0.00187 -4.50876 Z4 -0.14681 0.00000 0.00000 -0.00324 -0.00424 -0.15105 X5 3.98938 -0.00001 0.00000 0.00095 0.00076 3.99014 Y5 -1.49741 -0.00001 0.00000 0.00035 0.00012 -1.49729 Z5 0.71926 0.00001 0.00000 0.00094 0.00035 0.71962 X6 5.78415 -0.00003 0.00000 -0.00258 -0.00273 5.78142 Y6 0.28564 -0.00002 0.00000 0.00415 0.00376 0.28940 Z6 1.58543 0.00004 0.00000 0.00058 0.00025 1.58569 X7 4.00371 0.00000 0.00000 0.00400 0.00379 4.00750 Y7 -1.18014 0.00000 0.00000 -0.00379 -0.00359 -1.18373 Z7 -2.19814 0.00000 0.00000 0.00034 -0.00020 -2.19834 X8 5.29429 0.00001 0.00000 0.00442 0.00426 5.29855 Y8 1.14722 0.00002 0.00000 -0.00439 -0.00416 1.14306 Z8 -2.53170 -0.00004 0.00000 -0.00206 -0.00226 -2.53395 X9 1.44096 -0.00001 0.00000 0.00535 0.00514 1.44610 Y9 -1.16000 0.00000 0.00000 -0.00474 -0.00430 -1.16429 Z9 -3.50470 -0.00003 0.00000 -0.00244 -0.00296 -3.50766 X10 -0.60312 0.00004 0.00000 0.00375 0.00356 -0.59956 Y10 -0.46192 -0.00004 0.00000 -0.00295 -0.00269 -0.46461 Z10 -1.91893 -0.00002 0.00000 -0.00531 -0.00571 -1.92464 X11 -4.20110 0.00000 0.00000 0.00293 0.00263 -4.19846 Y11 -5.48046 -0.00002 0.00000 -0.00913 -0.00868 -5.48914 Z11 -2.71418 0.00006 0.00000 -0.00179 -0.00291 -2.71709 X12 -2.79145 -0.00002 0.00000 0.00439 0.00407 -2.78738 Y12 -8.25934 0.00003 0.00000 -0.00127 -0.00139 -8.26073 Z12 0.93182 -0.00004 0.00000 0.00356 0.00203 0.93385 X13 -3.00667 -0.00002 0.00000 0.00240 0.00212 -3.00455 Y13 -5.60403 -0.00003 0.00000 -0.00345 -0.00341 -5.60744 Z13 -0.09571 0.00001 0.00000 -0.00141 -0.00255 -0.09826 X14 7.10440 0.00002 0.00000 0.00094 0.00079 7.10520 Y14 1.24408 0.00002 0.00000 0.00023 0.00013 1.24422 Z14 -0.56095 0.00000 0.00000 0.00088 0.00068 -0.56026 X15 9.40017 0.00007 0.00000 0.00265 0.00247 9.40264 Y15 -0.41237 0.00002 0.00000 -0.00014 -0.00020 -0.41257 Z15 -1.13358 0.00001 0.00000 0.00855 0.00810 -1.12548 X16 7.86535 -0.00001 0.00000 -0.00139 -0.00148 7.86387 Y16 3.96115 0.00004 0.00000 0.00170 0.00152 3.96267 Z16 -0.10638 0.00002 0.00000 -0.00427 -0.00407 -0.11045 X17 -3.35706 0.00000 0.00000 -0.00260 -0.00276 -3.35983 Y17 -0.75730 0.00000 0.00000 0.00211 0.00166 -0.75564 Z17 3.31682 -0.00001 0.00000 -0.00932 -0.00975 3.30708 X18 -4.57111 0.00000 0.00000 0.00045 0.00028 -4.57083 Y18 -0.45411 0.00000 0.00000 -0.00372 -0.00368 -0.45780 Z18 0.17748 0.00000 0.00000 -0.01090 -0.01128 0.16620 X19 4.58457 0.00000 0.00000 0.00331 0.00308 4.58765 Y19 -3.41788 0.00002 0.00000 0.00195 0.00164 -3.41624 Z19 1.20577 0.00000 0.00000 0.00421 0.00334 1.20911 X20 5.12179 0.00001 0.00000 0.00471 0.00447 5.12626 Y20 -2.70158 0.00000 0.00000 -0.00524 -0.00494 -2.70652 Z20 -3.04346 0.00001 0.00000 0.00385 0.00309 -3.04037 X21 1.47946 0.00000 0.00000 0.00731 0.00712 1.48658 Y21 0.21969 -0.00004 0.00000 -0.00611 -0.00544 0.21425 Z21 -5.03386 0.00005 0.00000 -0.00336 -0.00368 -5.03753 X22 1.07373 -0.00001 0.00000 0.00560 0.00535 1.07908 Y22 -3.02743 0.00005 0.00000 -0.00519 -0.00461 -3.03204 Z22 -4.30456 0.00003 0.00000 -0.00106 -0.00185 -4.30641 X23 -3.06637 0.00004 0.00000 0.00448 0.00416 -3.06222 Y23 -6.55820 -0.00003 0.00000 -0.01068 -0.01006 -6.56826 Z23 -4.05856 -0.00002 0.00000 0.00058 -0.00070 -4.05927 X24 -4.31217 0.00000 0.00000 0.00157 0.00131 -4.31086 Y24 -3.52702 0.00007 0.00000 -0.01018 -0.00964 -3.53665 Z24 -3.36700 -0.00002 0.00000 -0.00542 -0.00625 -3.37325 X25 -6.10235 -0.00003 0.00000 0.00352 0.00321 -6.09915 Y25 -6.27883 -0.00002 0.00000 -0.01074 -0.01026 -6.28909 Z25 -2.65412 0.00001 0.00000 -0.00087 -0.00210 -2.65622 X26 -1.66760 0.00000 0.00000 0.00170 0.00134 -1.66626 Y26 -9.42758 0.00000 0.00000 -0.00399 -0.00395 -9.43153 Z26 -0.34274 -0.00001 0.00000 0.00366 0.00194 -0.34080 X27 -4.66800 -0.00002 0.00000 0.00470 0.00436 -4.66364 Y27 -9.09515 -0.00001 0.00000 -0.00082 -0.00093 -9.09608 Z27 1.11354 0.00001 0.00000 0.00935 0.00771 1.12125 X28 -1.88752 0.00004 0.00000 0.00865 0.00834 -1.87918 Y28 -8.19941 0.00000 0.00000 0.00269 0.00228 -8.19713 Z28 2.78288 0.00003 0.00000 0.00152 -0.00001 2.78286 X29 10.76538 -0.00004 0.00000 -0.00061 -0.00077 10.76461 Y29 -0.24052 -0.00001 0.00000 0.00309 0.00278 -0.23775 Z29 0.40321 -0.00004 0.00000 0.01086 0.01042 0.41363 X30 10.29325 -0.00002 0.00000 0.00591 0.00574 10.29898 Y30 0.20368 -0.00001 0.00000 -0.00321 -0.00304 0.20065 Z30 -2.88852 0.00004 0.00000 0.00929 0.00892 -2.87960 X31 8.88907 0.00002 0.00000 0.00377 0.00354 8.89261 Y31 -2.40210 -0.00001 0.00000 -0.00071 -0.00074 -2.40283 Z31 -1.31091 0.00000 0.00000 0.01125 0.01051 -1.30040 X32 8.97299 -0.00003 0.00000 -0.00074 -0.00081 8.97217 Y32 4.08766 0.00000 0.00000 0.00627 0.00581 4.09347 Z32 1.62822 -0.00006 0.00000 -0.00525 -0.00504 1.62318 X33 6.20893 0.00004 0.00000 -0.00244 -0.00250 6.20643 Y33 5.16855 -0.00003 0.00000 0.00028 0.00011 5.16865 Z33 0.05496 0.00000 0.00000 -0.00604 -0.00566 0.04931 X34 9.02526 -0.00002 0.00000 -0.00288 -0.00296 9.02229 Y34 4.63134 0.00000 0.00000 -0.00028 -0.00025 4.63109 Z34 -1.67450 0.00002 0.00000 -0.00613 -0.00585 -1.68035 X35 0.98073 0.00001 0.00000 -0.00289 -0.00301 0.97771 Y35 1.15386 -0.00004 0.00000 -0.00271 -0.00326 1.15060 Z35 3.33223 0.00000 0.00000 -0.00133 -0.00151 3.33072 X36 -1.01156 -0.00007 0.00000 -0.00075 -0.00080 -1.01236 Y36 4.98015 0.00006 0.00000 -0.00154 -0.00186 4.97829 Z36 2.11146 0.00013 0.00000 -0.00010 0.00030 2.11175 X37 -1.27469 -0.00001 0.00000 0.00066 0.00064 -1.27405 Y37 5.65105 -0.00005 0.00000 -0.00266 -0.00326 5.64779 Z37 4.03477 -0.00010 0.00000 0.00014 0.00064 4.03541 X38 1.39555 -0.00003 0.00000 -0.00147 -0.00153 1.39402 Y38 4.40581 -0.00002 0.00000 -0.00286 -0.00313 4.40268 Z38 1.38760 0.00000 0.00000 -0.00162 -0.00132 1.38627 X39 1.42108 0.00002 0.00000 -0.00099 -0.00117 1.41991 Y39 -1.15904 0.00000 0.00000 -0.00154 -0.00190 -1.16094 Z39 2.06246 0.00000 0.00000 -0.00224 -0.00276 2.05970 X40 1.32773 0.00000 0.00000 -0.00358 -0.00376 1.32397 Y40 -2.08139 0.00001 0.00000 -0.00293 -0.00364 -2.08504 Z40 4.40679 -0.00001 0.00000 -0.00281 -0.00347 4.40332 X41 1.83743 0.00000 0.00000 -0.00331 -0.00340 1.83403 Y41 3.74991 -0.00001 0.00000 -0.00289 -0.00289 3.74703 Z41 -0.50057 -0.00002 0.00000 -0.00216 -0.00196 -0.50253 X42 -3.30349 0.00001 0.00000 -0.00224 -0.00230 -3.30580 Y42 4.69327 0.00002 0.00000 0.00157 0.00151 4.69477 Z42 0.63645 0.00001 0.00000 0.00145 0.00182 0.63827 X43 -5.63136 0.00001 0.00000 -0.00093 -0.00098 -5.63234 Y43 4.68493 0.00000 0.00000 0.00690 0.00670 4.69163 Z43 1.90299 -0.00001 0.00000 0.00381 0.00419 1.90719 X44 -3.27425 0.00004 0.00000 -0.00582 -0.00590 -3.28015 Y44 4.40339 -0.00001 0.00000 0.00134 0.00167 4.40505 Z44 -1.99608 -0.00006 0.00000 0.00134 0.00167 -1.99441 X45 -7.86520 0.00010 0.00000 -0.00352 -0.00360 -7.86880 Y45 4.31077 0.00002 0.00000 0.01353 0.01357 4.32434 Z45 0.58722 -0.00002 0.00000 0.00641 0.00676 0.59398 X46 -5.66815 0.00001 0.00000 0.00200 0.00196 -5.66618 Y46 4.93407 -0.00001 0.00000 0.00688 0.00638 4.94045 Z46 3.93749 -0.00003 0.00000 0.00379 0.00422 3.94170 X47 -5.50965 0.00000 0.00000 -0.00837 -0.00847 -5.51812 Y47 4.05240 0.00001 0.00000 0.00737 0.00793 4.06033 Z47 -3.30969 -0.00001 0.00000 0.00384 0.00414 -3.30556 X48 -1.49847 -0.00004 0.00000 -0.00679 -0.00688 -1.50535 Y48 4.44698 0.00001 0.00000 -0.00299 -0.00255 4.44443 Z48 -3.00952 0.00005 0.00000 -0.00024 0.00009 -3.00943 X49 -7.80451 -0.00005 0.00000 -0.00737 -0.00746 -7.81197 Y49 3.98390 -0.00003 0.00000 0.01386 0.01428 3.99819 Z49 -2.02159 -0.00008 0.00000 0.00618 0.00648 -2.01511 X50 -9.65063 -0.00012 0.00000 -0.00265 -0.00272 -9.65334 Y50 4.27588 0.00002 0.00000 0.01918 0.01911 4.29499 Z50 1.58770 0.00010 0.00000 0.00900 0.00935 1.59705 X51 -5.46935 -0.00002 0.00000 -0.01162 -0.01174 -5.48109 Y51 3.82479 0.00000 0.00000 0.00772 0.00858 3.83337 Z51 -5.34408 0.00001 0.00000 0.00375 0.00401 -5.34007 X52 -9.54814 0.00000 0.00000 -0.00941 -0.00952 -9.55766 Y52 3.69481 0.00002 0.00000 0.01989 0.02049 3.71530 Z52 -3.05699 0.00002 0.00000 0.00805 0.00832 -3.04867 X53 2.96190 0.00010 0.00000 0.00017 0.00013 2.96202 Y53 4.98997 0.00002 0.00000 -0.00461 -0.00508 4.98489 Z53 2.55629 0.00005 0.00000 -0.00249 -0.00212 2.55418 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 2224 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:58:13 2013.