Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81038/Gau-2061.inp" -scrdir="/home/rzepa/run/81038/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2062. 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 20-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5458348.cx1b/rwf ---------------------------------------------------------------------- # freq wb97xd/6-311g(d,p) # scrf=(cpcm,solvent=water) integral=grid=ul trafine 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 0.31156 -2.25025 -0.18936 O 1.08353 -3.30512 0.35057 C 1.23769 -1.02876 -0.15158 O 2.45201 -1.52536 0.34296 C 1.79897 1.23974 0.78833 O 1.27797 2.45291 1.28242 C 2.30368 1.60709 -0.6071 O 1.37283 2.61427 -0.98208 C 2.37971 0.46284 -1.60045 O 1.35989 -0.51452 -1.45807 C 2.98891 -3.35722 -1.15202 C 3.22176 -3.53819 1.36826 C 2.44554 -2.95102 0.21237 C 1.14022 3.37813 0.19419 C 2.17998 4.48209 0.34133 C -0.27309 3.91869 0.16896 H -0.56822 -2.1059 0.43459 H 0.01808 -2.45123 -1.22486 H 2.61885 0.90747 1.42973 H 3.30618 2.04544 -0.53758 H 2.29321 0.85023 -2.61519 H 3.35657 -0.01713 -1.4915 H 4.02303 -3.02265 -1.25518 H 2.39711 -2.90467 -1.94956 H 2.95665 -4.4436 -1.25503 H 4.26782 -3.23232 1.31356 H 3.17325 -4.62787 1.3326 H 2.78975 -3.18706 2.3061 H 2.04075 4.9908 1.29697 H 2.06604 5.21007 -0.46465 H 3.19321 4.07782 0.31355 H -0.42302 4.60783 1.00172 H -0.97015 3.09073 0.27283 H -0.45836 4.45235 -0.765 O -0.61203 0.39311 0.61979 C -1.26937 0.77801 -1.23054 H -1.07055 -0.19989 -1.6438 C -2.5 1.1003 -0.72882 C 0.77649 0.0882 0.8024 O 0.38191 -0.30038 2.00754 H -2.69549 2.13967 -0.47929 C -3.5601 0.17442 -0.40309 C -3.45554 -1.20829 -0.63253 C -4.72945 0.67396 0.19206 C -4.48773 -2.05707 -0.27478 H -2.56664 -1.61982 -1.09408 C -5.76344 -0.17837 0.54576 H -4.8173 1.7393 0.3757 C -5.64274 -1.5449 0.31463 H -4.39695 -3.12164 -0.45372 H -6.66097 0.2194 1.00367 H -6.44878 -2.21392 0.59263 H -0.57135 1.56098 -1.49724 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 0.311564 -2.250253 -0.189356 2 8 0 1.083533 -3.305117 0.350571 3 6 0 1.237686 -1.028764 -0.151582 4 8 0 2.452014 -1.525355 0.342958 5 6 0 1.798971 1.239735 0.788325 6 8 0 1.277973 2.452908 1.282418 7 6 0 2.303676 1.607094 -0.607095 8 8 0 1.372828 2.614274 -0.982084 9 6 0 2.379712 0.462838 -1.600450 10 8 0 1.359892 -0.514522 -1.458072 11 6 0 2.988911 -3.357224 -1.152023 12 6 0 3.221765 -3.538188 1.368258 13 6 0 2.445543 -2.951023 0.212371 14 6 0 1.140220 3.378127 0.194193 15 6 0 2.179981 4.482090 0.341335 16 6 0 -0.273086 3.918688 0.168956 17 1 0 -0.568218 -2.105902 0.434589 18 1 0 0.018082 -2.451231 -1.224864 19 1 0 2.618846 0.907469 1.429734 20 1 0 3.306176 2.045443 -0.537580 21 1 0 2.293209 0.850232 -2.615189 22 1 0 3.356573 -0.017133 -1.491501 23 1 0 4.023031 -3.022647 -1.255184 24 1 0 2.397111 -2.904671 -1.949556 25 1 0 2.956647 -4.443602 -1.255034 26 1 0 4.267823 -3.232319 1.313563 27 1 0 3.173250 -4.627868 1.332595 28 1 0 2.789750 -3.187065 2.306097 29 1 0 2.040753 4.990800 1.296966 30 1 0 2.066043 5.210072 -0.464654 31 1 0 3.193206 4.077821 0.313549 32 1 0 -0.423022 4.607833 1.001718 33 1 0 -0.970148 3.090725 0.272829 34 1 0 -0.458357 4.452354 -0.764998 35 8 0 -0.612027 0.393112 0.619790 36 6 0 -1.269368 0.778008 -1.230544 37 1 0 -1.070551 -0.199892 -1.643800 38 6 0 -2.500004 1.100299 -0.728820 39 6 0 0.776485 0.088199 0.802399 40 8 0 0.381907 -0.300384 2.007539 41 1 0 -2.695492 2.139667 -0.479292 42 6 0 -3.560105 0.174423 -0.403087 43 6 0 -3.455543 -1.208288 -0.632534 44 6 0 -4.729453 0.673958 0.192062 45 6 0 -4.487729 -2.057074 -0.274776 46 1 0 -2.566641 -1.619817 -1.094077 47 6 0 -5.763439 -0.178366 0.545756 48 1 0 -4.817295 1.739297 0.375705 49 6 0 -5.642736 -1.544897 0.314626 50 1 0 -4.396951 -3.121644 -0.453717 51 1 0 -6.660968 0.219399 1.003668 52 1 0 -6.448777 -2.213921 0.592627 53 1 0 -0.571346 1.560981 -1.497237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304691 0.1655958 0.1097803 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 2802.4600460590 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 = 2802.4105707561 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= 1.68D-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= 33226752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1573 1309. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 452 245. Error on total polarization charges = 0.01393 SCF Done: E(RwB97XD) = -1304.11584808 A.U. after 17 cycles NFock= 17 Conv=0.97D-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 0.12380382D+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= 2.13D+02 1.11D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 2.29D+01 7.09D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 8.46D-01 1.09D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 1.04D-02 8.27D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 7.79D-05 7.91D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 4.93D-07 5.63D-05. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.98D-09 2.88D-06. 50 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.78D-11 2.26D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 9.61D-14 1.67D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 5.46D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 1160 with 162 vectors. Isotropic polarizability for W= 0.000000 371.96 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 -- -19.30687 -19.26847 -19.26835 -19.26664 -19.25954 Alpha occ. eigenvalues -- -19.25749 -19.24744 -10.39714 -10.39684 -10.39605 Alpha occ. eigenvalues -- -10.38896 -10.34861 -10.34497 -10.34143 -10.33719 Alpha occ. eigenvalues -- -10.33591 -10.31757 -10.31341 -10.30948 -10.30929 Alpha occ. eigenvalues -- -10.30783 -10.30251 -10.30194 -10.27515 -10.27355 Alpha occ. eigenvalues -- -10.27345 -10.27298 -1.22819 -1.21079 -1.18761 Alpha occ. eigenvalues -- -1.16160 -1.11059 -1.10672 -1.02056 -0.98637 Alpha occ. eigenvalues -- -0.92412 -0.91810 -0.91282 -0.86804 -0.85510 Alpha occ. eigenvalues -- -0.84670 -0.83837 -0.80669 -0.80193 -0.79373 Alpha occ. eigenvalues -- -0.74611 -0.74214 -0.73053 -0.71851 -0.69123 Alpha occ. eigenvalues -- -0.68276 -0.67462 -0.66568 -0.62909 -0.62613 Alpha occ. eigenvalues -- -0.61437 -0.60379 -0.59586 -0.58645 -0.58598 Alpha occ. eigenvalues -- -0.56775 -0.56318 -0.55838 -0.54951 -0.54694 Alpha occ. eigenvalues -- -0.54327 -0.54140 -0.53646 -0.52409 -0.52170 Alpha occ. eigenvalues -- -0.51365 -0.50564 -0.50069 -0.48982 -0.48542 Alpha occ. eigenvalues -- -0.48391 -0.48062 -0.47915 -0.47603 -0.47281 Alpha occ. eigenvalues -- -0.46731 -0.45848 -0.45406 -0.45039 -0.44748 Alpha occ. eigenvalues -- -0.44691 -0.44077 -0.43865 -0.43671 -0.42840 Alpha occ. eigenvalues -- -0.41846 -0.41049 -0.39054 -0.37806 -0.37414 Alpha occ. eigenvalues -- -0.37231 -0.35454 -0.35185 -0.35082 -0.32510 Alpha occ. eigenvalues -- -0.30609 Alpha virt. eigenvalues -- -0.07606 0.03129 0.04617 0.11113 0.11352 Alpha virt. eigenvalues -- 0.12185 0.12391 0.13285 0.13982 0.14930 Alpha virt. eigenvalues -- 0.15607 0.15986 0.16380 0.16689 0.17061 Alpha virt. eigenvalues -- 0.17514 0.17772 0.18102 0.18523 0.19013 Alpha virt. eigenvalues -- 0.19738 0.20119 0.20655 0.20888 0.21371 Alpha virt. eigenvalues -- 0.21579 0.22192 0.22538 0.22801 0.23354 Alpha virt. eigenvalues -- 0.23777 0.24072 0.24828 0.25009 0.25682 Alpha virt. eigenvalues -- 0.26161 0.26919 0.27160 0.28459 0.28807 Alpha virt. eigenvalues -- 0.29950 0.30096 0.31028 0.31564 0.32237 Alpha virt. eigenvalues -- 0.32361 0.32866 0.33510 0.34031 0.34755 Alpha virt. eigenvalues -- 0.35117 0.35578 0.36568 0.36812 0.37222 Alpha virt. eigenvalues -- 0.37737 0.38152 0.38645 0.39173 0.40532 Alpha virt. eigenvalues -- 0.40734 0.41568 0.42755 0.43309 0.43955 Alpha virt. eigenvalues -- 0.44508 0.45431 0.46137 0.46761 0.47331 Alpha virt. eigenvalues -- 0.48127 0.48201 0.48433 0.49236 0.49761 Alpha virt. eigenvalues -- 0.50312 0.51016 0.51102 0.51403 0.51774 Alpha virt. eigenvalues -- 0.52009 0.52624 0.52964 0.53722 0.54308 Alpha virt. eigenvalues -- 0.54814 0.55196 0.55571 0.55943 0.56511 Alpha virt. eigenvalues -- 0.57038 0.58510 0.59061 0.59513 0.59721 Alpha virt. eigenvalues -- 0.60038 0.60452 0.60841 0.61078 0.62041 Alpha virt. eigenvalues -- 0.62491 0.63239 0.63807 0.64427 0.64809 Alpha virt. eigenvalues -- 0.65455 0.65665 0.66567 0.66647 0.66790 Alpha virt. eigenvalues -- 0.67432 0.67489 0.68059 0.68612 0.68811 Alpha virt. eigenvalues -- 0.68960 0.69214 0.69410 0.69843 0.70149 Alpha virt. eigenvalues -- 0.70709 0.71319 0.71463 0.71879 0.72474 Alpha virt. eigenvalues -- 0.72975 0.73447 0.74338 0.74778 0.76032 Alpha virt. eigenvalues -- 0.76385 0.76746 0.78137 0.78460 0.79240 Alpha virt. eigenvalues -- 0.80002 0.80630 0.81444 0.81807 0.83176 Alpha virt. eigenvalues -- 0.83242 0.84110 0.85863 0.87388 0.88193 Alpha virt. eigenvalues -- 0.88579 0.89288 0.89527 0.91668 0.91947 Alpha virt. eigenvalues -- 0.93098 0.93529 0.93854 0.94422 0.96077 Alpha virt. eigenvalues -- 0.96691 0.97620 0.98422 0.98938 0.99511 Alpha virt. eigenvalues -- 1.00085 1.01297 1.02363 1.02960 1.03805 Alpha virt. eigenvalues -- 1.04792 1.05351 1.05888 1.06563 1.08904 Alpha virt. eigenvalues -- 1.09891 1.10401 1.11224 1.12010 1.13070 Alpha virt. eigenvalues -- 1.13311 1.13562 1.14971 1.15435 1.15761 Alpha virt. eigenvalues -- 1.17295 1.18152 1.18674 1.20499 1.21145 Alpha virt. eigenvalues -- 1.21931 1.22967 1.24173 1.25898 1.26490 Alpha virt. eigenvalues -- 1.27219 1.29351 1.29594 1.30884 1.32344 Alpha virt. eigenvalues -- 1.33637 1.33962 1.35056 1.35635 1.37625 Alpha virt. eigenvalues -- 1.39647 1.40378 1.42129 1.42530 1.44354 Alpha virt. eigenvalues -- 1.44780 1.45349 1.45984 1.47194 1.47719 Alpha virt. eigenvalues -- 1.48327 1.49387 1.50455 1.50670 1.51857 Alpha virt. eigenvalues -- 1.52232 1.52682 1.53313 1.53587 1.54331 Alpha virt. eigenvalues -- 1.54655 1.55101 1.55594 1.56183 1.56505 Alpha virt. eigenvalues -- 1.57054 1.57904 1.58697 1.59226 1.59685 Alpha virt. eigenvalues -- 1.60302 1.60852 1.61463 1.62652 1.62903 Alpha virt. eigenvalues -- 1.63683 1.63978 1.64805 1.65189 1.65857 Alpha virt. eigenvalues -- 1.66112 1.66617 1.66905 1.67222 1.67972 Alpha virt. eigenvalues -- 1.68473 1.68949 1.69877 1.70380 1.71584 Alpha virt. eigenvalues -- 1.72180 1.72352 1.72755 1.73460 1.74232 Alpha virt. eigenvalues -- 1.74595 1.75190 1.75497 1.76786 1.77410 Alpha virt. eigenvalues -- 1.78068 1.78817 1.79362 1.79811 1.80418 Alpha virt. eigenvalues -- 1.81009 1.81359 1.81625 1.82822 1.83863 Alpha virt. eigenvalues -- 1.84770 1.85215 1.85887 1.86574 1.87791 Alpha virt. eigenvalues -- 1.88084 1.88737 1.89137 1.89835 1.90705 Alpha virt. eigenvalues -- 1.92086 1.92430 1.93484 1.94648 1.95220 Alpha virt. eigenvalues -- 1.96050 1.96908 1.97388 1.98311 1.98412 Alpha virt. eigenvalues -- 1.98593 1.98998 1.99259 1.99554 1.99859 Alpha virt. eigenvalues -- 2.00682 2.00841 2.01547 2.01716 2.03087 Alpha virt. eigenvalues -- 2.03283 2.03769 2.05863 2.06132 2.07784 Alpha virt. eigenvalues -- 2.07811 2.09596 2.10299 2.13731 2.15494 Alpha virt. eigenvalues -- 2.16055 2.17136 2.17742 2.18837 2.19674 Alpha virt. eigenvalues -- 2.20947 2.22672 2.23305 2.24440 2.24796 Alpha virt. eigenvalues -- 2.25673 2.26625 2.27075 2.27618 2.29316 Alpha virt. eigenvalues -- 2.33039 2.33661 2.33772 2.34871 2.35509 Alpha virt. eigenvalues -- 2.35845 2.36866 2.38753 2.40053 2.40426 Alpha virt. eigenvalues -- 2.40603 2.41643 2.42196 2.42814 2.43586 Alpha virt. eigenvalues -- 2.44820 2.45116 2.46090 2.48057 2.48437 Alpha virt. eigenvalues -- 2.50599 2.51453 2.52046 2.53178 2.54243 Alpha virt. eigenvalues -- 2.54690 2.55854 2.57830 2.58763 2.60295 Alpha virt. eigenvalues -- 2.60671 2.61339 2.61395 2.62149 2.62434 Alpha virt. eigenvalues -- 2.62993 2.63799 2.64458 2.65104 2.65237 Alpha virt. eigenvalues -- 2.65995 2.66575 2.67302 2.67915 2.68428 Alpha virt. eigenvalues -- 2.69135 2.69649 2.70452 2.71167 2.71354 Alpha virt. eigenvalues -- 2.72365 2.72525 2.73209 2.74097 2.74845 Alpha virt. eigenvalues -- 2.75404 2.76461 2.78467 2.78774 2.79715 Alpha virt. eigenvalues -- 2.80420 2.81958 2.82931 2.83947 2.85690 Alpha virt. eigenvalues -- 2.87328 2.87787 2.89092 2.89790 2.91474 Alpha virt. eigenvalues -- 2.92394 2.92538 2.93464 2.93669 2.94572 Alpha virt. eigenvalues -- 2.95473 2.96644 2.97923 2.98448 2.99430 Alpha virt. eigenvalues -- 3.00639 3.01504 3.02531 3.03653 3.04612 Alpha virt. eigenvalues -- 3.04786 3.07824 3.08262 3.08868 3.09456 Alpha virt. eigenvalues -- 3.10916 3.11425 3.12987 3.15202 3.15539 Alpha virt. eigenvalues -- 3.18316 3.18797 3.19913 3.20774 3.21777 Alpha virt. eigenvalues -- 3.22445 3.23540 3.24682 3.26748 3.27289 Alpha virt. eigenvalues -- 3.27837 3.28668 3.30373 3.31229 3.32151 Alpha virt. eigenvalues -- 3.33641 3.34122 3.35484 3.36008 3.38895 Alpha virt. eigenvalues -- 3.39824 3.41222 3.42507 3.43531 3.44535 Alpha virt. eigenvalues -- 3.45950 3.48063 3.50780 3.52021 3.54732 Alpha virt. eigenvalues -- 3.55630 3.56461 3.58071 3.60816 3.62474 Alpha virt. eigenvalues -- 3.67311 3.74077 3.75145 3.86196 3.87291 Alpha virt. eigenvalues -- 3.87472 3.88529 3.89375 3.90122 3.90540 Alpha virt. eigenvalues -- 3.92663 3.92890 3.94933 3.95472 3.98306 Alpha virt. eigenvalues -- 4.00125 4.05110 4.05558 4.08592 4.10379 Alpha virt. eigenvalues -- 4.11190 4.12154 4.13710 4.18165 4.20999 Alpha virt. eigenvalues -- 4.21735 4.23082 4.24584 4.26416 4.27856 Alpha virt. eigenvalues -- 4.30665 4.34413 4.38074 4.38385 4.44090 Alpha virt. eigenvalues -- 4.45778 4.56298 4.92378 5.03399 5.06008 Alpha virt. eigenvalues -- 5.12614 5.14344 5.17891 5.19942 5.22173 Alpha virt. eigenvalues -- 5.23926 5.26285 5.33939 5.40762 5.41640 Alpha virt. eigenvalues -- 5.46971 5.50190 5.54291 5.64080 5.68500 Alpha virt. eigenvalues -- 5.80309 5.83854 5.92505 5.97786 23.63564 Alpha virt. eigenvalues -- 23.74788 23.79906 23.80340 23.85611 23.93743 Alpha virt. eigenvalues -- 23.95383 23.97417 23.99406 24.02480 24.04589 Alpha virt. eigenvalues -- 24.04822 24.05032 24.06162 24.08314 24.09139 Alpha virt. eigenvalues -- 24.17750 24.23252 24.25461 24.31740 49.98646 Alpha virt. eigenvalues -- 50.06676 50.07193 50.08476 50.10232 50.12406 Alpha virt. eigenvalues -- 50.14447 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.035434 2 O -0.376996 3 C 0.064005 4 O -0.371019 5 C 0.031838 6 O -0.384269 7 C -0.055802 8 O -0.375447 9 C 0.009007 10 O -0.369723 11 C -0.242950 12 C -0.269260 13 C 0.121659 14 C 0.139955 15 C -0.240719 16 C -0.272419 17 H 0.148065 18 H 0.141160 19 H 0.161706 20 H 0.159805 21 H 0.150264 22 H 0.149850 23 H 0.132754 24 H 0.126328 25 H 0.130899 26 H 0.133838 27 H 0.134464 28 H 0.124793 29 H 0.131629 30 H 0.128743 31 H 0.121421 32 H 0.133885 33 H 0.112949 34 H 0.138065 35 O -0.320286 36 C -0.225483 37 H 0.166688 38 C -0.031640 39 C 0.431301 40 O -0.404651 41 H 0.158361 42 C -0.083742 43 C -0.070034 44 C -0.068583 45 C -0.128647 46 H 0.143865 47 C -0.121637 48 H 0.139360 49 C -0.091712 50 H 0.138155 51 H 0.139548 52 H 0.142524 53 H 0.182704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.324659 2 O -0.376996 3 C 0.064005 4 O -0.371019 5 C 0.193544 6 O -0.384269 7 C 0.104002 8 O -0.375447 9 C 0.309121 10 O -0.369723 11 C 0.147031 12 C 0.123836 13 C 0.121659 14 C 0.139955 15 C 0.141073 16 C 0.112481 35 O -0.320286 36 C 0.123908 38 C 0.126721 39 C 0.431301 40 O -0.404651 42 C -0.083742 43 C 0.073831 44 C 0.070778 45 C 0.009508 47 C 0.017911 49 C 0.050812 APT charges: 1 1 C 0.476606 2 O -0.989110 3 C 0.963714 4 O -1.152679 5 C 0.497918 6 O -1.002076 7 C 0.459380 8 O -1.035272 9 C 0.655672 10 O -1.053376 11 C -0.101060 12 C -0.035751 13 C 1.271873 14 C 1.176664 15 C -0.066847 16 C -0.045548 17 H 0.007595 18 H -0.036469 19 H -0.010320 20 H -0.074118 21 H -0.004075 22 H -0.036798 23 H 0.001195 24 H 0.020214 25 H -0.003372 26 H 0.004652 27 H 0.002303 28 H 0.007291 29 H -0.000017 30 H -0.008219 31 H -0.001200 32 H 0.001172 33 H 0.003557 34 H 0.009651 35 O 0.759143 36 C -1.141855 37 H 0.143504 38 C 0.955198 39 C 1.147804 40 O -1.751251 41 H 0.072335 42 C -0.466859 43 C 0.031880 44 C 0.148041 45 C -0.220971 46 H 0.080462 47 C -0.136949 48 H 0.063803 49 C 0.047543 50 H 0.052305 51 H 0.044647 52 H 0.051506 53 H 0.216565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.447732 2 O -0.989110 3 C 0.963714 4 O -1.152679 5 C 0.487597 6 O -1.002076 7 C 0.385262 8 O -1.035272 9 C 0.614799 10 O -1.053376 11 C -0.083022 12 C -0.021505 13 C 1.271873 14 C 1.176664 15 C -0.076283 16 C -0.031168 35 O 0.759143 36 C -0.781786 38 C 1.027533 39 C 1.147804 40 O -1.751251 42 C -0.466859 43 C 0.112342 44 C 0.211844 45 C -0.168666 47 C -0.092302 49 C 0.099049 Electronic spatial extent (au): = 10083.6742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0170 Y= 1.4473 Z= -5.4910 Tot= 6.0262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2576 YY= -143.0683 ZZ= -170.9895 XY= 0.3938 XZ= -5.6384 YZ= 2.1290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.1809 YY= 0.3702 ZZ= -27.5511 XY= 0.3938 XZ= -5.6384 YZ= 2.1290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.5458 YYY= 37.2804 ZZZ= -16.4370 XYY= 2.2922 XXY= -26.4964 XXZ= 28.4463 XZZ= 22.8308 YZZ= -4.4799 YYZ= -6.2411 XYZ= -4.2864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6193.7388 YYYY= -4825.4849 ZZZZ= -1012.0008 XXXY= 84.9546 XXXZ= -285.0459 YYYX= -17.6361 YYYZ= 41.2994 ZZZX= -25.1068 ZZZY= -11.7253 XXYY= -1799.4187 XXZZ= -1434.2672 YYZZ= -1032.3310 XXYZ= -13.5296 YYXZ= 3.4433 ZZXY= -18.4195 N-N= 2.802410570756D+03 E-N=-8.655990901005D+03 KE= 1.299477941648D+03 Exact polarizability: 506.954 0.425 334.501 33.817 -9.118 274.420 Approx polarizability: 359.136 -10.206 275.447 33.821 -17.565 269.299 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 --- -548.6094 -5.2056 -0.0005 -0.0004 0.0004 6.9258 Low frequencies --- 7.5916 23.6175 33.2934 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 448.2744162 94.7709843 127.6400555 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 -- -548.6093 23.4931 33.2320 Red. masses -- 14.2651 4.7642 4.8450 Frc consts -- 2.5296 0.0015 0.0032 IR Inten -- 3798.9451 0.3752 1.6511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.06 -0.01 0.00 0.00 0.11 2 8 0.00 0.01 0.01 0.12 -0.04 -0.03 0.03 0.01 0.08 3 6 0.04 -0.01 -0.03 0.04 -0.03 0.00 0.00 0.00 0.03 4 8 0.00 0.00 0.01 0.06 0.01 0.00 0.03 0.01 -0.03 5 6 0.06 0.02 0.00 -0.02 -0.02 0.01 0.06 0.01 -0.03 6 8 0.00 -0.02 0.00 -0.05 -0.03 0.01 0.11 0.02 -0.01 7 6 0.02 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.06 8 8 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.01 -0.02 9 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.02 -0.05 10 8 0.00 0.00 0.00 0.03 -0.02 0.00 -0.07 -0.02 0.02 11 6 0.00 0.00 0.00 0.13 0.05 -0.03 -0.06 -0.01 -0.04 12 6 0.00 0.00 0.00 0.13 0.02 -0.03 0.10 0.02 -0.05 13 6 0.00 -0.01 0.00 0.11 0.01 -0.02 0.02 0.01 -0.01 14 6 0.00 0.00 -0.01 -0.05 -0.03 0.01 0.05 0.01 -0.01 15 6 0.00 0.00 0.00 -0.07 -0.01 0.03 0.06 0.00 -0.08 16 6 0.00 0.00 0.00 -0.06 -0.05 0.00 0.05 0.01 0.07 17 1 -0.02 -0.03 -0.03 0.08 -0.09 0.00 0.04 0.01 0.15 18 1 0.01 0.01 -0.01 0.08 -0.05 -0.01 -0.06 -0.02 0.13 19 1 0.06 0.02 0.00 -0.02 -0.01 0.02 0.10 0.01 -0.07 20 1 0.02 0.01 -0.02 -0.02 0.01 0.03 -0.01 -0.02 -0.12 21 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.14 -0.03 -0.05 22 1 0.00 0.00 -0.01 0.02 0.02 0.01 -0.07 -0.02 -0.11 23 1 0.00 0.00 0.00 0.12 0.09 -0.02 -0.07 -0.01 -0.11 24 1 0.00 0.00 0.00 0.11 0.04 -0.02 -0.12 -0.02 -0.01 25 1 0.00 0.00 0.00 0.17 0.05 -0.04 -0.07 -0.01 -0.02 26 1 0.00 0.00 0.00 0.12 0.06 -0.02 0.09 0.02 -0.12 27 1 0.00 0.00 0.00 0.17 0.02 -0.04 0.10 0.02 -0.04 28 1 0.00 -0.01 0.00 0.11 -0.01 -0.02 0.16 0.03 -0.03 29 1 0.00 0.00 0.00 -0.09 -0.02 0.03 0.12 0.01 -0.08 30 1 0.00 -0.01 0.00 -0.07 -0.01 0.03 0.01 0.00 -0.08 31 1 0.00 0.00 0.00 -0.06 0.00 0.04 0.06 0.00 -0.14 32 1 0.00 -0.02 0.01 -0.08 -0.06 0.01 0.10 0.02 0.07 33 1 -0.01 0.00 -0.04 -0.04 -0.06 -0.01 0.05 0.02 0.12 34 1 0.02 0.01 0.01 -0.06 -0.05 0.00 -0.01 0.00 0.07 35 8 0.30 -0.20 0.63 0.00 -0.07 -0.01 0.05 0.02 0.11 36 6 -0.28 0.14 -0.43 0.00 -0.10 -0.01 -0.03 0.03 0.14 37 1 -0.04 -0.01 0.02 -0.03 -0.12 0.02 -0.02 0.05 0.10 38 6 0.04 0.05 -0.11 0.01 -0.03 -0.04 -0.03 0.01 0.14 39 6 0.14 0.05 -0.16 0.01 -0.04 0.00 0.06 0.02 0.04 40 8 -0.27 0.10 -0.11 0.00 -0.06 -0.01 0.11 0.04 0.07 41 1 0.04 0.02 0.01 0.04 -0.01 -0.10 -0.04 -0.01 0.19 42 6 -0.02 -0.02 0.00 -0.03 0.03 -0.01 -0.05 -0.01 0.05 43 6 -0.02 0.02 0.01 -0.06 0.00 0.14 -0.01 0.00 0.04 44 6 0.02 -0.02 -0.01 -0.05 0.12 -0.12 -0.11 -0.03 -0.05 45 6 -0.02 0.00 0.01 -0.11 0.07 0.16 -0.05 -0.02 -0.09 46 1 -0.02 0.01 0.01 -0.05 -0.07 0.23 0.04 0.01 0.12 47 6 0.00 -0.02 0.00 -0.10 0.19 -0.10 -0.14 -0.04 -0.19 48 1 0.01 -0.02 -0.01 -0.03 0.14 -0.22 -0.13 -0.04 -0.03 49 6 -0.02 -0.02 0.01 -0.13 0.16 0.03 -0.11 -0.04 -0.21 50 1 -0.01 0.00 0.01 -0.13 0.05 0.27 -0.02 -0.01 -0.11 51 1 0.00 -0.01 0.00 -0.12 0.26 -0.20 -0.19 -0.06 -0.27 52 1 -0.02 -0.02 0.01 -0.17 0.21 0.05 -0.14 -0.05 -0.32 53 1 -0.01 0.02 -0.05 0.03 -0.13 -0.04 -0.03 0.05 0.16 4 5 6 A A A Frequencies -- 45.0206 56.7389 64.4844 Red. masses -- 3.9593 3.9965 4.1337 Frc consts -- 0.0047 0.0076 0.0101 IR Inten -- 0.2367 0.3277 1.3917 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.01 -0.02 -0.04 -0.01 0.09 -0.06 2 8 0.05 0.01 0.05 -0.01 0.04 0.09 -0.09 0.03 -0.05 3 6 0.03 -0.01 -0.02 0.00 -0.01 -0.07 0.06 0.03 -0.01 4 8 0.04 0.01 -0.02 0.02 0.01 -0.09 0.03 -0.05 0.00 5 6 0.00 0.00 -0.02 0.04 -0.04 -0.05 0.07 0.05 0.01 6 8 -0.01 -0.01 -0.01 0.10 -0.05 0.04 0.06 0.05 0.01 7 6 -0.01 0.01 -0.02 -0.05 0.01 -0.06 0.05 0.06 0.01 8 8 -0.03 0.00 -0.01 -0.08 0.02 0.03 -0.02 0.00 0.00 9 6 0.00 0.01 -0.02 -0.08 0.04 -0.10 0.12 0.05 0.04 10 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.07 0.11 0.05 0.00 11 6 0.06 -0.04 0.06 -0.01 -0.14 0.10 -0.06 -0.07 0.00 12 6 0.05 0.06 0.07 -0.02 0.11 0.12 -0.14 -0.12 0.00 13 6 0.05 0.01 0.04 0.00 0.00 0.06 -0.07 -0.05 -0.01 14 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.08 -0.06 0.01 -0.01 15 6 -0.03 0.00 -0.01 -0.05 0.00 0.03 -0.16 0.11 -0.07 16 6 -0.03 -0.02 0.00 -0.04 -0.08 0.21 -0.11 -0.12 0.02 17 1 0.02 -0.02 -0.06 -0.02 0.02 -0.10 -0.02 0.13 -0.08 18 1 0.10 -0.06 -0.02 0.08 -0.09 -0.04 0.01 0.12 -0.07 19 1 0.01 0.01 -0.02 0.07 -0.10 -0.11 0.08 0.06 0.00 20 1 -0.02 0.02 -0.02 -0.05 0.02 -0.10 0.02 0.13 0.00 21 1 -0.02 0.01 -0.02 -0.15 0.06 -0.08 0.18 0.02 0.02 22 1 0.01 0.03 -0.03 -0.06 0.07 -0.17 0.11 0.06 0.11 23 1 0.06 -0.05 0.06 0.00 -0.19 0.07 -0.03 -0.15 0.03 24 1 0.07 -0.06 0.04 0.01 -0.18 0.06 -0.01 -0.02 -0.01 25 1 0.06 -0.04 0.10 -0.06 -0.15 0.19 -0.14 -0.07 -0.02 26 1 0.04 0.07 0.07 -0.02 0.10 0.10 -0.11 -0.20 0.03 27 1 0.06 0.06 0.11 -0.03 0.11 0.23 -0.22 -0.11 -0.01 28 1 0.04 0.10 0.05 -0.03 0.21 0.08 -0.14 -0.09 -0.01 29 1 -0.03 -0.01 -0.01 0.02 -0.04 0.06 -0.16 0.10 -0.07 30 1 -0.04 0.00 -0.01 -0.14 0.03 0.07 -0.27 0.09 -0.08 31 1 -0.03 0.01 -0.01 -0.03 0.04 -0.08 -0.12 0.20 -0.12 32 1 -0.03 -0.02 0.00 0.01 -0.10 0.24 -0.12 -0.05 -0.03 33 1 -0.02 -0.02 0.01 0.00 -0.11 0.27 -0.03 -0.17 0.14 34 1 -0.04 -0.02 0.00 -0.15 -0.07 0.24 -0.21 -0.22 -0.01 35 8 0.01 -0.04 0.01 0.02 0.01 -0.06 0.08 0.01 0.04 36 6 -0.01 -0.04 0.01 0.00 0.04 -0.05 0.03 -0.07 0.04 37 1 -0.03 -0.04 0.00 0.01 0.05 -0.05 0.03 -0.09 0.06 38 6 0.01 -0.02 0.04 0.00 0.04 -0.05 0.03 -0.06 0.02 39 6 0.02 -0.02 -0.01 0.01 -0.01 -0.06 0.09 0.03 0.01 40 8 0.04 -0.03 -0.01 0.00 -0.02 -0.07 0.11 0.02 0.02 41 1 0.05 -0.03 0.10 -0.01 0.04 -0.06 0.03 -0.06 -0.01 42 6 -0.02 0.00 0.02 0.01 0.03 -0.03 0.01 -0.04 0.02 43 6 -0.14 0.03 -0.18 0.05 0.03 0.02 -0.02 -0.05 0.03 44 6 0.06 0.01 0.18 0.00 0.03 -0.06 0.01 -0.01 -0.01 45 6 -0.18 0.06 -0.22 0.07 0.01 0.05 -0.05 -0.01 0.02 46 1 -0.21 0.02 -0.30 0.06 0.03 0.03 -0.03 -0.07 0.04 47 6 0.03 0.04 0.15 0.02 0.01 -0.03 -0.02 0.03 -0.03 48 1 0.16 -0.01 0.32 -0.03 0.03 -0.10 0.04 0.00 -0.02 49 6 -0.09 0.06 -0.05 0.05 0.01 0.03 -0.05 0.02 -0.01 50 1 -0.28 0.08 -0.38 0.09 0.01 0.09 -0.08 -0.02 0.03 51 1 0.10 0.04 0.28 0.01 0.01 -0.05 -0.02 0.05 -0.05 52 1 -0.12 0.09 -0.09 0.07 0.00 0.05 -0.08 0.05 -0.03 53 1 0.01 -0.05 0.02 -0.01 0.05 -0.04 0.03 -0.08 0.01 7 8 9 A A A Frequencies -- 70.1800 90.4736 101.2069 Red. masses -- 4.0112 3.7163 5.5683 Frc consts -- 0.0116 0.0179 0.0336 IR Inten -- 1.5819 0.7306 7.2779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.13 0.02 0.01 0.02 -0.01 0.04 0.00 2 8 0.02 -0.02 0.07 -0.03 0.07 0.19 -0.01 0.04 0.00 3 6 -0.02 -0.02 0.08 0.04 0.01 -0.02 -0.01 0.04 0.00 4 8 -0.01 -0.01 0.07 0.05 -0.01 -0.07 -0.02 0.05 0.02 5 6 0.02 -0.01 0.02 -0.03 0.03 0.01 0.07 -0.01 0.00 6 8 0.07 0.01 0.03 -0.12 0.00 -0.01 0.18 0.01 0.05 7 6 -0.03 -0.02 0.00 0.00 0.04 0.02 0.07 -0.01 0.01 8 8 -0.06 -0.04 0.02 0.02 0.06 0.01 0.09 0.02 0.04 9 6 -0.05 -0.04 0.02 0.00 0.05 0.00 0.03 0.01 -0.01 10 8 -0.04 -0.05 0.06 0.01 0.04 -0.01 0.01 0.03 0.00 11 6 -0.10 0.08 -0.09 -0.23 -0.13 -0.05 -0.01 0.08 -0.01 12 6 0.12 -0.06 -0.13 0.09 0.01 -0.07 0.00 0.04 -0.01 13 6 0.01 0.00 -0.02 -0.03 -0.02 0.00 -0.01 0.05 0.00 14 6 -0.04 -0.03 0.01 -0.01 0.04 0.02 0.13 0.01 0.06 15 6 -0.10 0.03 -0.08 0.02 0.00 0.12 0.13 0.01 0.03 16 6 -0.08 -0.11 0.08 0.01 0.09 -0.07 0.12 -0.01 0.11 17 1 0.02 -0.03 0.19 -0.03 0.07 -0.07 -0.01 0.05 0.01 18 1 -0.09 -0.01 0.15 0.10 -0.08 0.01 -0.02 0.04 0.01 19 1 0.03 -0.03 -0.01 -0.03 0.07 0.03 0.05 -0.10 -0.02 20 1 -0.04 -0.01 -0.04 0.00 0.03 0.04 0.08 -0.03 0.01 21 1 -0.08 -0.07 0.01 -0.01 0.07 0.01 0.02 0.02 0.00 22 1 -0.04 -0.03 0.01 0.00 0.06 -0.01 0.02 -0.02 -0.03 23 1 -0.12 0.12 -0.17 -0.22 -0.21 -0.20 -0.01 0.10 0.00 24 1 -0.18 0.09 -0.02 -0.29 -0.13 0.00 -0.01 0.08 0.00 25 1 -0.07 0.08 -0.13 -0.32 -0.13 0.02 0.01 0.08 -0.02 26 1 0.11 -0.04 -0.21 0.10 -0.04 -0.22 -0.01 0.06 -0.01 27 1 0.14 -0.06 -0.19 0.05 0.01 -0.01 0.01 0.04 -0.02 28 1 0.21 -0.13 -0.07 0.23 0.07 -0.03 -0.01 0.03 0.00 29 1 -0.05 0.04 -0.07 -0.05 -0.02 0.12 0.16 0.01 0.03 30 1 -0.20 0.01 -0.08 0.12 0.02 0.12 0.11 0.02 0.03 31 1 -0.08 0.08 -0.15 0.00 -0.04 0.21 0.13 0.01 0.00 32 1 -0.05 -0.06 0.05 -0.05 0.01 -0.01 0.10 -0.14 0.21 33 1 -0.02 -0.14 0.20 -0.03 0.10 -0.22 0.13 -0.04 -0.03 34 1 -0.18 -0.18 0.06 0.12 0.19 -0.03 0.12 0.12 0.19 35 8 0.00 0.04 -0.02 0.02 -0.04 -0.01 -0.01 0.08 -0.07 36 6 0.05 -0.01 -0.07 0.04 -0.08 -0.03 -0.05 -0.14 -0.07 37 1 0.06 -0.03 -0.03 0.03 -0.09 -0.01 -0.02 -0.17 0.01 38 6 0.05 0.01 -0.10 0.04 -0.06 -0.04 -0.08 -0.14 -0.14 39 6 -0.01 0.02 0.04 0.02 -0.01 0.00 -0.01 0.06 -0.02 40 8 -0.06 0.08 0.04 0.03 -0.03 -0.01 -0.05 0.10 -0.02 41 1 0.05 0.02 -0.14 0.05 -0.06 -0.06 -0.10 -0.12 -0.22 42 6 0.04 0.02 -0.08 0.03 -0.04 -0.02 -0.09 -0.12 -0.09 43 6 0.02 0.02 -0.10 0.00 -0.05 0.00 -0.15 -0.13 -0.06 44 6 0.08 0.03 -0.02 0.04 -0.01 -0.03 -0.05 -0.07 -0.05 45 6 0.03 0.03 -0.05 -0.02 -0.02 0.02 -0.16 -0.09 0.04 46 1 -0.01 0.02 -0.15 -0.02 -0.08 0.00 -0.19 -0.17 -0.10 47 6 0.09 0.04 0.04 0.02 0.02 -0.01 -0.05 -0.02 0.05 48 1 0.10 0.03 -0.01 0.06 0.00 -0.05 -0.02 -0.06 -0.09 49 6 0.07 0.04 0.02 -0.01 0.02 0.02 -0.10 -0.04 0.10 50 1 0.00 0.04 -0.07 -0.04 -0.03 0.04 -0.20 -0.09 0.07 51 1 0.12 0.05 0.09 0.03 0.05 -0.02 -0.01 0.02 0.09 52 1 0.07 0.05 0.06 -0.02 0.04 0.03 -0.10 -0.01 0.18 53 1 0.06 -0.02 -0.07 0.04 -0.09 -0.04 -0.08 -0.14 -0.13 10 11 12 A A A Frequencies -- 122.6852 145.9553 160.6878 Red. masses -- 3.7391 4.7439 4.5407 Frc consts -- 0.0332 0.0595 0.0691 IR Inten -- 3.6863 3.3103 1.3675 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.05 -0.01 0.01 0.06 -0.01 -0.03 2 8 0.02 0.05 0.09 0.03 -0.03 0.00 0.01 0.01 0.07 3 6 0.00 0.01 -0.03 0.07 -0.02 0.03 0.07 -0.01 0.00 4 8 0.01 0.03 -0.03 0.07 -0.06 0.03 0.04 -0.03 0.09 5 6 0.02 -0.04 0.04 0.01 0.03 -0.01 -0.01 0.02 0.00 6 8 0.05 -0.02 0.01 -0.05 0.01 -0.01 -0.02 0.01 0.01 7 6 0.11 -0.05 0.07 -0.03 0.04 -0.02 -0.03 0.04 0.00 8 8 0.13 -0.06 0.01 -0.08 0.01 -0.01 -0.11 -0.03 0.01 9 6 0.12 -0.04 0.06 0.01 0.02 0.01 0.10 0.02 0.04 10 8 0.04 0.04 -0.02 0.07 -0.03 0.03 0.15 -0.04 0.00 11 6 -0.08 -0.01 -0.02 0.03 -0.07 0.01 -0.04 0.00 0.01 12 6 0.09 0.07 -0.03 0.01 -0.12 -0.01 0.04 -0.13 -0.03 13 6 0.01 0.03 0.01 0.04 -0.06 0.01 0.02 -0.03 0.04 14 6 0.02 -0.05 -0.02 -0.02 0.02 0.00 -0.02 0.01 0.00 15 6 -0.07 0.02 0.00 0.03 -0.02 -0.03 0.05 -0.04 -0.10 16 6 -0.02 -0.15 -0.10 0.00 0.10 0.04 0.02 0.09 0.12 17 1 -0.02 0.00 -0.12 0.05 0.00 0.01 0.02 0.02 -0.10 18 1 0.12 -0.08 -0.06 0.06 0.01 0.01 0.14 -0.03 -0.04 19 1 -0.03 -0.07 0.09 0.04 0.08 -0.02 -0.01 0.01 -0.01 20 1 0.11 -0.06 0.13 -0.05 0.08 -0.05 -0.07 0.12 0.00 21 1 0.22 -0.01 0.06 0.00 -0.01 0.00 0.16 -0.03 0.02 22 1 0.08 -0.11 0.12 0.04 0.08 0.03 0.12 0.08 0.14 23 1 -0.08 -0.02 -0.09 0.05 -0.11 0.02 -0.04 -0.01 -0.02 24 1 -0.12 -0.03 0.00 0.06 -0.04 0.01 -0.05 0.03 0.03 25 1 -0.09 -0.01 0.02 -0.01 -0.06 0.00 -0.06 0.01 -0.02 26 1 0.08 0.10 -0.11 0.03 -0.18 0.00 0.06 -0.18 -0.06 27 1 0.12 0.07 0.00 -0.05 -0.12 -0.03 -0.02 -0.12 -0.09 28 1 0.15 0.09 -0.01 0.04 -0.12 0.01 0.11 -0.16 0.02 29 1 -0.11 0.00 0.00 0.05 0.01 -0.04 0.11 0.04 -0.13 30 1 -0.12 0.02 0.01 0.07 -0.04 -0.05 0.07 -0.09 -0.15 31 1 -0.04 0.10 -0.01 0.01 -0.06 -0.01 0.03 -0.09 -0.10 32 1 -0.05 0.03 -0.26 0.05 0.05 0.09 0.09 -0.04 0.24 33 1 0.04 -0.18 0.11 -0.05 0.13 -0.02 -0.03 0.11 0.00 34 1 -0.07 -0.39 -0.22 0.03 0.18 0.07 0.02 0.26 0.21 35 8 -0.02 0.02 -0.04 0.05 -0.02 0.03 -0.01 0.01 -0.18 36 6 -0.08 0.10 0.03 -0.04 0.06 0.12 -0.08 0.07 -0.12 37 1 -0.07 0.12 0.00 -0.01 0.06 0.14 -0.09 0.10 -0.19 38 6 -0.10 0.08 0.02 -0.12 0.08 -0.08 -0.03 0.03 0.04 39 6 -0.02 -0.01 -0.02 0.06 -0.01 0.02 0.00 0.01 -0.06 40 8 -0.05 -0.05 -0.04 0.08 -0.01 0.03 -0.12 0.03 -0.10 41 1 -0.11 0.08 0.04 -0.16 0.09 -0.14 -0.02 0.01 0.11 42 6 -0.08 0.06 0.00 -0.15 0.08 -0.17 0.00 0.01 0.11 43 6 -0.03 0.07 -0.01 -0.09 0.08 -0.16 0.02 0.01 0.10 44 6 -0.10 0.01 0.02 -0.15 0.03 -0.12 -0.01 -0.02 0.11 45 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 46 1 -0.01 0.11 -0.02 -0.11 0.13 -0.24 0.05 0.02 0.14 47 6 -0.06 -0.05 0.02 -0.04 -0.04 0.06 -0.05 -0.02 0.00 48 1 -0.15 0.00 0.02 -0.22 0.03 -0.17 -0.02 -0.02 0.14 49 6 0.00 -0.04 0.02 0.07 -0.05 0.16 -0.06 -0.01 -0.08 50 1 0.07 0.02 0.00 0.08 0.02 0.04 0.00 0.01 -0.03 51 1 -0.07 -0.09 0.04 -0.01 -0.09 0.14 -0.07 -0.04 -0.04 52 1 0.04 -0.08 0.04 0.18 -0.11 0.33 -0.09 -0.01 -0.18 53 1 -0.09 0.11 0.04 -0.03 0.06 0.16 -0.12 0.10 -0.14 13 14 15 A A A Frequencies -- 170.7475 206.0797 216.0650 Red. masses -- 3.9080 3.8587 1.0549 Frc consts -- 0.0671 0.0966 0.0290 IR Inten -- 7.6278 1.5459 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.10 0.00 -0.01 -0.07 0.00 -0.01 -0.01 2 8 0.03 -0.06 -0.01 -0.04 0.05 0.10 -0.01 -0.01 0.00 3 6 0.03 -0.04 0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 4 8 0.03 -0.06 0.03 -0.07 0.04 0.15 -0.01 -0.01 0.02 5 6 0.03 0.01 -0.07 0.00 -0.03 -0.09 0.00 0.00 -0.01 6 8 0.01 -0.02 -0.04 0.00 -0.06 -0.05 0.00 0.00 -0.01 7 6 0.02 0.03 -0.07 -0.01 0.00 -0.09 0.00 0.00 -0.01 8 8 0.12 0.12 -0.03 0.00 0.03 -0.06 0.00 0.01 -0.01 9 6 -0.08 0.00 -0.08 0.03 0.00 -0.08 0.01 0.00 0.00 10 8 -0.02 -0.06 0.03 0.10 -0.08 -0.06 0.01 -0.01 0.00 11 6 0.05 -0.05 0.02 -0.07 0.23 0.02 -0.02 -0.01 0.00 12 6 0.00 -0.12 0.01 -0.02 -0.05 0.00 0.02 0.02 0.00 13 6 0.03 -0.06 0.01 -0.05 0.06 0.08 -0.01 -0.01 0.01 14 6 0.01 0.03 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 15 6 -0.08 0.09 0.22 -0.01 -0.04 0.10 -0.01 0.00 0.01 16 6 -0.03 -0.05 -0.07 -0.01 -0.03 0.02 0.00 0.00 0.01 17 1 0.07 -0.01 0.18 -0.08 0.02 -0.19 -0.01 0.00 -0.02 18 1 -0.10 0.01 0.12 0.14 -0.09 -0.10 0.01 -0.01 -0.01 19 1 0.04 0.01 -0.08 0.01 -0.05 -0.12 0.00 0.00 -0.02 20 1 0.06 -0.06 -0.07 -0.01 0.00 -0.07 0.00 0.01 -0.01 21 1 -0.22 0.00 -0.07 -0.01 -0.03 -0.09 0.02 -0.01 -0.01 22 1 -0.05 0.04 -0.20 0.06 0.06 -0.09 0.01 0.00 0.01 23 1 0.06 -0.06 0.05 -0.15 0.47 -0.02 0.06 -0.24 0.08 24 1 0.07 -0.03 0.01 -0.20 0.16 0.08 0.12 0.19 0.01 25 1 0.05 -0.05 0.00 0.16 0.23 -0.06 -0.27 0.01 -0.08 26 1 0.02 -0.18 0.02 0.00 -0.12 -0.03 -0.10 0.47 0.23 27 1 -0.06 -0.12 -0.02 -0.10 -0.04 -0.07 0.49 0.01 -0.25 28 1 0.01 -0.12 0.02 0.05 -0.08 0.05 -0.27 -0.37 0.01 29 1 -0.16 -0.10 0.31 0.04 -0.22 0.21 -0.01 -0.01 0.02 30 1 -0.09 0.23 0.35 -0.07 0.12 0.25 -0.01 0.01 0.02 31 1 -0.05 0.15 0.19 -0.01 -0.02 -0.04 0.00 0.01 0.01 32 1 -0.12 -0.02 -0.12 0.00 -0.06 0.04 -0.01 -0.04 0.04 33 1 0.02 -0.09 -0.08 0.00 -0.04 0.01 0.00 0.00 -0.04 34 1 -0.01 -0.11 -0.11 -0.02 0.00 0.04 0.00 0.04 0.03 35 8 0.03 0.04 -0.10 0.00 -0.02 0.07 0.00 0.00 0.00 36 6 -0.05 0.05 -0.06 0.03 -0.01 0.07 0.00 0.00 0.01 37 1 -0.05 0.07 -0.09 0.03 -0.02 0.08 0.00 0.00 0.01 38 6 -0.04 0.02 0.01 0.02 0.00 0.02 0.00 0.00 0.00 39 6 0.04 0.02 -0.03 -0.01 -0.01 -0.06 0.00 0.00 -0.01 40 8 -0.01 0.13 -0.02 0.09 -0.06 -0.03 0.01 0.01 0.00 41 1 -0.04 0.02 0.03 0.01 0.00 0.02 0.00 0.00 0.00 42 6 -0.02 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 -0.01 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 44 6 -0.03 -0.01 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.02 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 47 6 -0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.04 -0.01 0.07 -0.01 0.01 -0.02 0.00 0.00 0.00 49 6 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 50 1 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 51 1 -0.04 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 -0.04 -0.02 -0.06 0.02 0.00 0.03 0.00 0.00 0.00 53 1 -0.09 0.08 -0.08 0.04 -0.02 0.08 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 219.7350 228.3575 243.0442 Red. masses -- 1.2735 3.0696 1.2739 Frc consts -- 0.0362 0.0943 0.0443 IR Inten -- 2.2004 0.1595 2.6970 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.02 -0.06 -0.06 0.02 0.01 -0.02 2 8 0.00 0.00 0.01 0.01 -0.03 0.03 0.00 0.02 0.03 3 6 0.01 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 4 8 0.01 -0.01 0.01 -0.01 -0.02 0.02 0.02 0.01 0.02 5 6 -0.03 0.01 0.01 -0.06 0.01 0.00 0.00 0.00 0.01 6 8 0.02 0.03 0.01 0.09 0.08 -0.01 0.02 0.00 0.02 7 6 -0.02 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 8 8 -0.01 0.02 0.01 0.10 0.09 -0.01 0.00 0.01 0.02 9 6 -0.02 0.02 0.00 -0.04 0.02 -0.01 -0.06 0.04 -0.05 10 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.04 0.01 12 6 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.02 -0.05 0.00 13 6 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 0.01 0.02 14 6 0.02 0.03 0.01 0.06 0.08 -0.02 0.01 0.00 0.02 15 6 0.03 0.03 -0.02 -0.04 0.19 -0.09 0.02 0.00 -0.01 16 6 0.02 0.05 -0.01 0.03 0.00 0.03 0.00 -0.02 -0.02 17 1 -0.01 -0.02 -0.05 -0.04 -0.09 -0.14 -0.01 0.01 -0.06 18 1 0.06 -0.02 -0.03 0.13 -0.08 -0.08 0.07 -0.01 -0.03 19 1 -0.02 0.00 0.00 -0.08 -0.04 0.00 0.00 -0.01 0.00 20 1 -0.02 0.00 0.02 0.03 -0.07 0.08 0.00 -0.02 -0.01 21 1 -0.05 0.04 0.00 -0.10 0.04 0.00 -0.18 0.10 -0.02 22 1 -0.01 0.04 -0.03 -0.03 0.02 -0.07 -0.03 0.07 -0.18 23 1 0.02 -0.06 0.02 0.00 0.01 0.01 0.04 -0.07 0.07 24 1 0.03 0.02 0.00 -0.01 -0.02 0.01 0.08 0.16 0.02 25 1 -0.05 -0.01 -0.01 0.02 -0.01 0.01 -0.12 0.05 -0.07 26 1 0.00 -0.01 0.01 0.02 -0.08 -0.02 -0.01 -0.08 0.03 27 1 0.02 -0.03 -0.04 -0.02 -0.05 -0.02 -0.05 -0.05 -0.06 28 1 -0.01 -0.06 0.00 0.05 -0.06 0.01 -0.02 -0.09 0.01 29 1 0.27 -0.20 0.14 -0.07 0.26 -0.13 -0.22 0.32 -0.22 30 1 -0.21 0.21 0.18 -0.13 0.11 -0.14 0.29 -0.26 -0.28 31 1 0.04 0.07 -0.39 0.00 0.29 -0.09 0.00 -0.08 0.41 32 1 0.12 0.38 -0.26 -0.07 -0.33 0.29 0.01 0.17 -0.17 33 1 0.03 0.09 0.38 0.07 -0.07 -0.31 0.03 -0.02 0.19 34 1 -0.07 -0.31 -0.20 0.06 0.34 0.22 -0.05 -0.24 -0.14 35 8 -0.02 -0.03 0.00 -0.08 -0.12 0.03 0.00 -0.01 -0.01 36 6 0.01 0.02 -0.01 0.00 -0.04 0.01 0.01 0.02 0.00 37 1 0.03 0.03 -0.04 -0.05 -0.04 -0.01 0.02 0.04 -0.03 38 6 0.01 -0.02 0.01 0.01 0.00 0.03 0.00 -0.01 0.01 39 6 -0.02 -0.01 0.01 -0.07 -0.03 0.01 0.00 0.00 0.00 40 8 -0.03 -0.03 0.00 -0.05 -0.10 0.00 -0.01 -0.03 -0.01 41 1 0.01 -0.02 0.04 0.05 0.00 0.06 0.00 -0.01 0.04 42 6 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 43 6 -0.01 -0.03 -0.01 0.01 0.03 -0.01 -0.01 -0.02 0.00 44 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 45 6 -0.02 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 46 1 -0.02 -0.04 -0.01 0.01 0.04 -0.01 -0.01 -0.02 -0.01 47 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.02 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.01 49 6 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 50 1 -0.03 -0.02 0.02 0.04 0.01 0.00 -0.02 -0.01 0.01 51 1 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 52 1 -0.01 0.01 0.03 0.03 -0.01 0.01 -0.01 0.01 0.02 53 1 0.00 0.04 0.03 0.04 -0.07 0.03 -0.01 0.04 0.02 19 20 21 A A A Frequencies -- 256.3504 268.1666 278.3270 Red. masses -- 1.3673 2.0802 3.0590 Frc consts -- 0.0529 0.0881 0.1396 IR Inten -- 1.1224 1.1408 33.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 -0.01 0.01 -0.06 0.12 0.22 2 8 0.02 0.04 0.02 0.01 -0.01 0.00 -0.01 0.04 -0.01 3 6 0.01 0.02 0.01 -0.02 -0.01 0.00 0.05 0.03 0.00 4 8 0.03 0.03 0.00 -0.01 0.01 0.01 0.04 0.02 -0.02 5 6 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.04 6 8 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.01 0.02 7 6 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.02 8 8 0.00 -0.03 0.00 0.02 0.00 -0.02 0.01 -0.01 0.02 9 6 -0.02 0.01 -0.02 0.02 -0.04 0.02 -0.01 0.01 -0.02 10 8 -0.03 0.03 0.01 0.00 -0.01 0.00 0.03 -0.04 -0.02 11 6 0.01 0.04 0.00 0.01 0.01 0.00 -0.02 0.06 -0.01 12 6 -0.03 -0.03 0.00 0.02 0.01 -0.01 -0.07 0.02 0.03 13 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 -0.01 14 6 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 15 6 0.01 -0.03 -0.01 -0.03 0.01 0.00 0.00 0.01 -0.02 16 6 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.01 17 1 0.01 0.03 0.00 0.00 -0.02 0.02 0.14 0.22 0.47 18 1 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.39 0.15 0.30 19 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.05 20 1 0.00 -0.02 0.01 0.01 -0.02 0.00 0.01 -0.02 0.02 21 1 -0.06 0.04 0.00 0.08 -0.06 0.00 -0.07 0.06 0.01 22 1 -0.02 0.00 -0.07 0.01 -0.05 0.08 0.01 0.03 -0.09 23 1 0.16 -0.37 0.17 0.11 -0.27 0.11 -0.05 0.15 -0.06 24 1 0.28 0.40 0.00 0.19 0.24 0.00 -0.10 0.01 0.02 25 1 -0.42 0.06 -0.17 -0.28 0.02 -0.10 0.07 0.05 -0.02 26 1 0.03 -0.24 -0.05 0.05 -0.14 -0.10 -0.08 0.11 0.15 27 1 -0.24 -0.02 0.05 -0.14 0.01 0.09 0.02 0.02 -0.03 28 1 0.07 0.08 0.00 0.13 0.15 0.00 -0.20 -0.06 0.00 29 1 0.12 -0.16 0.08 -0.03 -0.02 0.01 0.05 -0.02 0.01 30 1 -0.09 0.07 0.10 -0.06 0.03 0.02 -0.07 0.04 0.01 31 1 0.01 -0.02 -0.18 -0.02 0.03 -0.03 0.00 0.03 -0.11 32 1 -0.03 -0.10 0.04 -0.01 -0.15 0.14 -0.02 -0.06 0.03 33 1 0.00 -0.04 -0.12 -0.03 0.00 -0.12 0.01 -0.02 -0.09 34 1 0.04 0.06 0.02 0.01 0.17 0.11 0.03 0.05 0.02 35 8 0.00 -0.01 0.00 0.00 0.03 0.01 0.02 -0.13 -0.08 36 6 -0.02 -0.07 -0.01 0.04 0.20 0.02 -0.03 0.03 -0.08 37 1 -0.06 -0.10 0.04 0.15 0.28 -0.12 -0.05 0.07 -0.19 38 6 0.00 0.01 -0.02 0.01 -0.01 0.07 0.01 0.00 0.04 39 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.05 -0.01 -0.01 40 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.17 -0.07 41 1 0.03 0.02 -0.08 -0.07 -0.06 0.23 0.05 -0.03 0.17 42 6 -0.01 0.03 0.02 0.04 -0.08 -0.04 -0.01 0.00 -0.02 43 6 0.01 0.04 0.01 -0.02 -0.09 -0.04 -0.02 0.00 -0.03 44 6 -0.02 0.01 0.02 0.05 -0.03 -0.06 -0.02 0.00 -0.02 45 6 0.03 0.01 -0.01 -0.06 -0.03 0.03 -0.01 0.00 0.00 46 1 0.02 0.06 0.01 -0.05 -0.14 -0.04 -0.01 0.00 -0.02 47 6 0.00 -0.01 0.00 0.02 0.04 -0.01 -0.01 0.00 0.00 48 1 -0.04 0.01 0.03 0.10 -0.02 -0.08 -0.02 0.00 -0.02 49 6 0.01 -0.01 -0.02 -0.03 0.03 0.05 0.00 0.00 0.03 50 1 0.05 0.02 -0.03 -0.11 -0.04 0.07 0.00 0.00 0.02 51 1 -0.01 -0.04 0.00 0.04 0.10 -0.02 -0.01 0.00 0.00 52 1 0.02 -0.02 -0.04 -0.03 0.06 0.11 0.02 -0.01 0.07 53 1 0.01 -0.12 -0.06 -0.03 0.32 0.15 -0.02 0.05 -0.01 22 23 24 A A A Frequencies -- 284.9421 300.2089 325.7926 Red. masses -- 1.9726 3.0824 3.1234 Frc consts -- 0.0944 0.1637 0.1953 IR Inten -- 7.8959 13.1005 15.3267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.06 0.03 0.01 -0.04 -0.01 0.01 -0.04 2 8 0.00 -0.04 -0.05 0.00 0.03 0.02 -0.02 -0.03 -0.09 3 6 -0.02 -0.02 -0.01 0.01 0.01 0.03 0.02 0.00 -0.01 4 8 -0.05 -0.01 0.03 0.03 0.01 -0.03 -0.03 -0.02 0.08 5 6 -0.03 0.01 -0.06 0.00 0.00 -0.03 0.02 -0.01 0.05 6 8 0.02 0.01 -0.02 -0.02 -0.02 -0.03 0.04 0.01 0.06 7 6 -0.02 0.03 -0.04 0.02 0.02 -0.02 -0.01 -0.02 0.03 8 8 0.00 0.06 -0.03 0.00 0.00 -0.03 -0.05 -0.06 0.07 9 6 0.08 -0.05 0.04 0.01 0.00 0.02 -0.05 0.06 -0.08 10 8 0.06 -0.05 -0.02 -0.06 0.09 0.05 0.13 -0.12 -0.03 11 6 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.04 -0.01 12 6 0.03 0.08 0.00 -0.03 -0.03 0.01 0.05 0.09 0.00 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 6 0.01 0.04 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.04 15 6 0.02 0.03 0.05 0.03 -0.06 0.01 -0.03 0.01 0.00 16 6 0.00 0.02 0.07 -0.01 -0.06 0.03 0.02 0.02 -0.11 17 1 0.03 0.00 0.16 -0.03 -0.01 -0.12 0.00 0.01 -0.02 18 1 -0.17 0.01 0.09 0.13 0.02 -0.07 -0.02 0.05 -0.04 19 1 -0.03 -0.02 -0.07 0.00 -0.01 -0.03 0.02 -0.02 0.05 20 1 -0.02 0.03 -0.02 0.01 0.03 -0.01 -0.02 0.00 0.00 21 1 0.24 -0.15 -0.01 0.08 -0.05 0.00 -0.31 0.19 -0.01 22 1 0.06 -0.04 0.25 -0.02 -0.06 0.08 0.05 0.19 -0.35 23 1 0.06 -0.25 0.05 -0.03 0.10 -0.03 -0.02 -0.12 -0.05 24 1 0.11 0.16 -0.01 -0.06 -0.06 0.00 -0.03 -0.03 -0.01 25 1 -0.26 0.00 -0.07 0.10 0.00 0.02 -0.12 -0.04 0.03 26 1 0.06 -0.03 -0.15 -0.04 0.01 0.08 0.04 0.09 -0.14 27 1 -0.08 0.08 0.18 0.01 -0.03 -0.06 0.05 0.08 0.15 28 1 0.16 0.28 -0.01 -0.10 -0.10 0.00 0.14 0.22 -0.01 29 1 -0.12 0.13 -0.02 0.05 -0.09 0.03 -0.01 -0.01 0.01 30 1 0.15 -0.05 -0.04 0.08 -0.04 0.03 -0.10 0.02 0.01 31 1 0.01 0.01 0.25 0.01 -0.11 0.01 -0.02 0.06 -0.06 32 1 0.08 0.19 -0.05 -0.01 -0.08 0.05 -0.10 -0.03 -0.09 33 1 0.03 0.02 0.31 0.04 -0.10 0.07 -0.04 0.05 -0.30 34 1 -0.13 -0.17 -0.02 -0.09 -0.06 0.04 0.21 0.10 -0.10 35 8 -0.04 -0.07 0.01 -0.04 -0.10 -0.05 0.02 0.08 0.01 36 6 -0.01 -0.07 -0.01 -0.02 -0.05 -0.08 0.01 -0.06 0.02 37 1 -0.06 -0.08 -0.02 -0.17 0.02 -0.30 -0.05 -0.05 -0.03 38 6 0.02 -0.01 0.02 0.10 -0.03 0.20 0.07 -0.03 0.13 39 6 -0.03 0.01 -0.04 0.00 0.01 0.02 0.00 0.02 -0.01 40 8 0.02 0.01 -0.02 -0.02 0.14 0.05 -0.08 0.04 -0.02 41 1 0.08 0.00 0.04 0.28 -0.09 0.57 0.16 -0.05 0.29 42 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 43 6 0.00 0.03 -0.01 -0.04 0.03 -0.09 -0.03 0.02 -0.06 44 6 -0.02 0.01 0.00 -0.03 0.02 -0.06 -0.03 0.01 -0.03 45 6 0.02 0.01 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 46 1 0.01 0.04 0.00 -0.05 0.04 -0.12 -0.04 0.03 -0.09 47 6 -0.01 -0.01 0.00 -0.02 0.01 -0.05 -0.02 0.00 -0.03 48 1 -0.04 0.01 0.01 -0.05 0.02 -0.07 -0.04 0.01 -0.04 49 6 0.02 -0.01 0.00 0.05 -0.01 0.08 0.03 -0.01 0.05 50 1 0.04 0.01 -0.01 0.05 0.00 0.04 0.02 0.01 0.00 51 1 -0.01 -0.03 0.00 -0.04 0.00 -0.08 -0.03 -0.01 -0.06 52 1 0.03 -0.02 0.01 0.12 -0.03 0.22 0.07 -0.03 0.13 53 1 0.03 -0.10 0.00 0.05 -0.07 0.05 0.05 -0.08 0.04 25 26 27 A A A Frequencies -- 337.6645 344.1506 364.2961 Red. masses -- 3.7882 3.1495 2.9783 Frc consts -- 0.2545 0.2198 0.2329 IR Inten -- 24.2438 24.0016 18.0370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.07 -0.04 0.01 0.06 -0.07 0.03 -0.01 2 8 -0.02 -0.07 0.04 0.00 0.06 0.10 -0.08 0.00 -0.01 3 6 -0.04 -0.05 0.00 -0.05 0.02 -0.07 -0.05 0.02 -0.01 4 8 -0.05 -0.05 0.00 -0.01 0.04 -0.09 -0.09 -0.02 0.06 5 6 0.09 0.01 0.03 0.01 -0.01 0.00 -0.01 0.02 0.02 6 8 0.04 0.01 0.05 0.07 0.01 0.03 -0.09 0.00 0.00 7 6 0.00 0.01 0.01 -0.03 -0.02 -0.01 0.03 0.02 0.04 8 8 -0.06 -0.03 0.06 -0.06 -0.03 0.02 0.06 0.03 0.01 9 6 -0.03 -0.05 0.07 0.04 -0.07 0.03 -0.03 0.06 0.00 10 8 -0.11 0.03 0.02 -0.04 -0.01 -0.09 -0.01 0.04 0.00 11 6 -0.02 0.12 -0.02 0.13 -0.03 0.07 0.09 -0.05 0.12 12 6 0.00 0.04 0.05 0.02 -0.13 -0.08 0.13 -0.02 -0.10 13 6 -0.03 -0.04 0.02 0.00 0.02 0.01 -0.06 -0.01 0.04 14 6 -0.01 0.01 0.04 0.00 0.00 0.02 0.00 0.01 0.00 15 6 -0.06 0.08 0.01 -0.05 0.05 0.05 0.06 -0.04 -0.06 16 6 0.03 0.11 -0.06 0.02 0.07 -0.04 -0.03 -0.07 0.03 17 1 -0.09 -0.14 -0.18 0.00 0.06 0.11 -0.06 0.05 0.01 18 1 0.14 -0.14 -0.10 -0.11 -0.08 0.10 -0.09 0.03 0.00 19 1 0.11 0.05 0.02 0.01 -0.04 -0.02 -0.03 0.05 0.06 20 1 0.00 0.04 -0.08 -0.04 0.01 -0.04 0.05 -0.01 0.05 21 1 0.10 -0.10 0.04 0.25 -0.12 -0.01 -0.12 0.13 0.03 22 1 -0.08 -0.12 0.20 -0.01 -0.12 0.25 -0.01 0.06 -0.12 23 1 -0.01 0.10 0.06 0.13 0.00 0.21 0.11 -0.06 0.28 24 1 0.02 0.29 0.05 0.23 -0.09 -0.04 0.23 -0.11 -0.01 25 1 -0.06 0.14 -0.22 0.19 -0.04 0.13 0.12 -0.06 0.19 26 1 0.00 0.03 0.00 0.03 -0.15 -0.05 0.12 0.00 -0.37 27 1 -0.01 0.04 0.16 0.00 -0.12 -0.31 0.17 -0.02 -0.13 28 1 0.02 0.15 0.02 0.05 -0.33 0.01 0.39 -0.07 0.04 29 1 -0.11 0.10 -0.01 -0.16 0.03 0.04 0.19 -0.02 -0.05 30 1 -0.13 0.05 -0.01 -0.05 0.05 0.05 0.04 -0.05 -0.06 31 1 -0.03 0.17 0.01 -0.03 0.11 0.13 0.03 -0.12 -0.16 32 1 0.01 0.17 -0.12 0.02 0.11 -0.07 -0.05 -0.10 0.05 33 1 -0.06 0.18 -0.13 -0.05 0.13 -0.07 0.05 -0.14 0.07 34 1 0.20 0.09 -0.11 0.12 0.06 -0.06 -0.13 -0.08 0.05 35 8 0.11 0.03 -0.08 -0.01 0.11 0.05 0.01 0.04 0.00 36 6 -0.06 0.00 -0.17 0.01 -0.07 0.03 -0.03 0.00 -0.11 37 1 -0.10 0.01 -0.22 -0.04 -0.09 0.06 -0.05 0.01 -0.12 38 6 0.01 -0.01 0.01 0.05 -0.02 0.07 0.00 -0.01 0.00 39 6 0.09 -0.04 0.00 -0.02 0.03 -0.05 0.01 0.01 -0.01 40 8 0.17 -0.05 0.00 -0.05 -0.04 -0.08 0.13 -0.05 0.00 41 1 0.07 -0.02 0.10 0.10 -0.02 0.12 0.04 -0.01 0.05 42 6 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 43 6 -0.02 0.02 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.01 44 6 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 45 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 46 1 -0.02 0.03 -0.03 -0.02 0.01 -0.06 -0.01 0.01 -0.02 47 6 -0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 48 1 -0.03 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.00 0.01 49 6 0.00 -0.01 0.01 0.02 0.00 0.03 0.00 0.00 0.01 50 1 0.02 0.00 0.02 0.01 0.00 -0.01 0.02 0.00 0.01 51 1 -0.03 -0.02 -0.03 -0.01 0.00 -0.04 -0.02 -0.01 -0.02 52 1 0.02 -0.02 0.03 0.04 -0.01 0.08 0.01 -0.01 0.02 53 1 -0.07 0.01 -0.19 0.04 -0.11 0.01 -0.04 0.00 -0.12 28 29 30 A A A Frequencies -- 368.3852 394.9345 401.9413 Red. masses -- 4.0752 4.8735 3.7861 Frc consts -- 0.3258 0.4479 0.3604 IR Inten -- 45.5294 30.6394 49.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.03 0.02 -0.01 0.00 -0.03 0.10 -0.02 2 8 -0.02 0.04 -0.04 0.00 -0.05 -0.04 -0.10 0.03 -0.04 3 6 0.00 0.04 0.03 0.02 0.00 0.05 0.03 0.02 0.06 4 8 -0.01 0.02 0.04 0.00 -0.04 0.05 -0.01 -0.03 0.06 5 6 -0.02 0.01 -0.03 0.06 0.07 0.00 0.08 -0.05 -0.04 6 8 0.21 0.07 0.06 0.06 0.08 -0.04 0.03 -0.08 -0.06 7 6 -0.09 0.02 -0.05 -0.06 0.09 -0.08 0.06 0.00 -0.06 8 8 -0.17 -0.05 0.01 -0.07 0.07 -0.08 -0.02 -0.06 -0.04 9 6 0.01 0.00 0.02 -0.02 0.01 0.05 0.01 0.01 -0.05 10 8 0.02 0.02 0.03 -0.07 0.09 0.09 -0.05 0.12 0.09 11 6 0.02 -0.06 0.04 -0.03 0.01 0.00 0.03 0.00 0.07 12 6 0.04 -0.01 -0.04 0.03 0.02 0.04 0.08 0.03 -0.05 13 6 -0.01 0.02 0.00 0.00 -0.04 0.02 -0.07 -0.02 0.03 14 6 0.01 0.01 0.01 0.00 0.07 -0.07 -0.01 -0.07 -0.03 15 6 0.05 -0.04 0.09 0.11 -0.05 0.05 -0.12 0.02 0.02 16 6 0.00 -0.06 -0.15 -0.07 -0.12 -0.03 0.06 0.12 0.03 17 1 -0.02 0.03 -0.06 0.00 -0.04 -0.03 -0.04 0.12 -0.03 18 1 0.04 0.09 -0.05 0.05 0.05 -0.02 -0.01 0.16 -0.03 19 1 0.00 -0.10 -0.12 0.15 0.16 -0.07 0.11 -0.02 -0.05 20 1 -0.12 0.10 -0.07 -0.06 0.11 -0.13 0.04 0.06 -0.06 21 1 0.10 -0.08 -0.02 0.11 -0.13 -0.02 -0.06 -0.01 -0.05 22 1 0.01 0.03 0.14 -0.05 -0.02 0.22 0.00 -0.04 -0.12 23 1 0.02 -0.08 0.02 -0.04 0.01 -0.05 0.03 0.04 0.19 24 1 0.02 -0.15 -0.02 -0.08 0.04 0.04 0.10 -0.01 0.01 25 1 0.02 -0.07 0.16 -0.04 0.01 -0.05 0.09 0.00 0.07 26 1 0.03 0.00 -0.11 0.02 0.04 -0.01 0.05 0.10 -0.27 27 1 0.04 -0.01 -0.08 0.05 0.01 0.12 0.16 0.03 0.01 28 1 0.10 -0.04 0.00 0.05 0.08 0.02 0.26 0.06 0.03 29 1 0.00 -0.15 0.14 0.14 -0.16 0.11 -0.29 0.01 0.01 30 1 0.18 0.06 0.17 0.31 0.07 0.13 -0.15 0.01 0.02 31 1 0.02 -0.11 0.16 0.05 -0.22 0.10 -0.05 0.17 0.13 32 1 -0.25 -0.15 -0.13 -0.20 -0.20 0.02 0.26 0.20 0.00 33 1 0.04 -0.12 -0.40 0.11 -0.27 -0.06 -0.12 0.27 0.10 34 1 0.18 -0.01 -0.15 -0.19 -0.11 0.00 0.12 0.12 0.02 35 8 -0.10 -0.15 0.01 0.10 0.14 -0.02 0.05 -0.13 -0.07 36 6 -0.04 0.09 -0.06 0.02 -0.03 0.06 0.04 -0.01 0.09 37 1 0.00 0.12 -0.12 0.01 -0.07 0.13 0.03 0.00 0.07 38 6 -0.06 0.02 -0.05 0.03 -0.01 0.04 0.00 0.01 -0.01 39 6 -0.05 0.02 0.03 0.06 -0.01 0.05 0.05 -0.04 0.03 40 8 0.10 0.00 0.07 -0.17 -0.24 -0.10 -0.12 -0.01 -0.01 41 1 -0.12 0.01 -0.05 0.03 0.00 0.02 -0.03 0.01 -0.06 42 6 0.00 -0.01 -0.03 0.02 0.00 0.03 0.00 0.00 -0.01 43 6 0.03 -0.02 0.02 -0.02 0.00 -0.03 0.02 -0.01 0.04 44 6 0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 45 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 46 1 0.04 -0.03 0.05 -0.04 0.00 -0.07 0.04 -0.01 0.09 47 6 0.02 0.02 0.02 -0.01 0.00 -0.03 0.02 -0.01 0.04 48 1 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.02 0.00 -0.05 49 6 -0.01 0.02 -0.03 0.01 -0.01 0.03 -0.01 0.00 -0.01 50 1 -0.01 -0.01 0.03 -0.01 0.00 -0.02 -0.02 0.00 -0.04 51 1 0.03 0.02 0.04 -0.02 0.01 -0.06 0.04 -0.01 0.08 52 1 -0.03 0.04 -0.07 0.03 -0.01 0.07 -0.02 0.00 -0.03 53 1 -0.06 0.13 0.00 0.02 -0.06 -0.03 0.05 -0.01 0.13 31 32 33 A A A Frequencies -- 407.0637 415.1194 432.0832 Red. masses -- 3.6421 2.9396 3.8617 Frc consts -- 0.3556 0.2985 0.4248 IR Inten -- 60.1127 6.0546 0.9269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.06 0.02 0.00 -0.02 0.02 -0.06 0.07 2 8 -0.04 -0.08 0.09 0.02 0.02 -0.03 0.11 -0.10 -0.09 3 6 -0.01 -0.05 -0.07 -0.01 0.01 0.01 -0.04 0.02 -0.04 4 8 -0.04 -0.08 -0.08 0.00 0.03 0.03 -0.05 0.05 0.10 5 6 0.01 0.02 -0.02 -0.01 0.00 0.01 0.01 -0.06 -0.08 6 8 0.01 0.00 0.06 -0.01 0.01 -0.01 0.03 -0.09 0.00 7 6 0.01 0.09 0.02 -0.01 -0.02 0.00 0.06 0.07 -0.01 8 8 -0.03 0.04 0.06 0.01 -0.01 -0.01 -0.01 0.00 0.01 9 6 0.02 0.09 0.02 -0.01 -0.03 0.00 0.06 0.12 -0.02 10 8 0.00 0.07 -0.05 0.00 -0.03 0.00 -0.04 0.19 0.00 11 6 0.04 0.08 0.00 -0.02 -0.03 0.00 -0.11 -0.04 0.03 12 6 0.02 0.00 0.02 -0.01 -0.01 0.00 0.03 -0.08 0.07 13 6 -0.05 -0.08 0.01 0.02 0.03 0.00 0.08 0.04 0.07 14 6 -0.01 0.02 0.07 0.00 0.00 -0.01 -0.01 -0.05 0.04 15 6 0.07 -0.03 -0.05 0.00 0.01 0.01 -0.04 -0.03 -0.04 16 6 -0.03 -0.06 -0.08 0.00 0.00 0.02 0.03 0.03 -0.02 17 1 0.01 0.00 0.13 0.00 -0.02 -0.04 0.15 -0.07 0.27 18 1 -0.15 -0.16 0.10 0.05 0.02 -0.04 -0.22 -0.06 0.14 19 1 0.00 -0.03 -0.02 -0.01 0.02 0.02 -0.02 -0.14 -0.09 20 1 0.00 0.10 0.01 0.00 -0.03 0.00 0.03 0.12 0.06 21 1 0.07 0.10 0.02 -0.01 -0.03 0.00 0.06 0.12 -0.02 22 1 0.01 0.09 0.06 -0.01 -0.03 0.00 0.02 0.05 -0.03 23 1 0.03 0.16 0.18 -0.02 -0.06 -0.07 -0.11 -0.14 -0.27 24 1 0.11 0.23 0.03 -0.05 -0.08 0.00 -0.29 -0.11 0.13 25 1 0.10 0.10 -0.23 -0.05 -0.03 0.08 -0.24 -0.05 0.16 26 1 0.00 0.04 -0.04 0.00 -0.03 0.03 0.06 -0.17 0.17 27 1 0.06 0.00 0.11 -0.03 -0.01 -0.04 -0.06 -0.07 -0.06 28 1 0.04 0.06 0.02 -0.03 -0.04 0.00 0.00 -0.17 0.09 29 1 0.24 0.03 -0.06 -0.03 -0.01 0.02 -0.01 0.04 -0.07 30 1 0.02 -0.07 -0.08 0.01 0.02 0.02 -0.13 -0.09 -0.08 31 1 0.03 -0.11 -0.18 0.00 0.01 0.03 -0.02 0.03 -0.07 32 1 -0.24 -0.11 -0.08 0.03 0.00 0.02 0.04 0.08 -0.06 33 1 0.03 -0.13 -0.23 0.01 0.00 0.05 -0.07 0.11 -0.07 34 1 0.08 -0.06 -0.10 -0.04 0.00 0.02 0.16 0.02 -0.06 35 8 0.01 -0.10 -0.03 -0.01 0.05 0.01 -0.06 0.06 0.05 36 6 0.03 0.00 0.14 -0.01 -0.01 -0.07 -0.05 -0.02 -0.01 37 1 0.03 0.01 0.13 -0.04 0.00 -0.11 -0.07 -0.04 0.02 38 6 -0.01 0.01 0.02 0.03 -0.01 0.04 -0.02 0.00 0.02 39 6 0.02 0.00 -0.09 -0.01 0.01 0.02 -0.06 -0.01 -0.07 40 8 -0.04 0.12 -0.07 0.03 -0.03 0.01 0.05 -0.03 -0.05 41 1 -0.05 0.01 -0.02 0.06 -0.01 0.07 -0.02 0.00 0.03 42 6 0.01 -0.01 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 43 6 0.04 -0.02 0.07 0.07 -0.01 0.16 0.01 -0.01 -0.02 44 6 -0.01 0.01 -0.07 -0.09 0.03 -0.19 0.02 0.00 0.00 45 6 -0.03 0.01 -0.06 -0.09 0.02 -0.19 0.01 0.00 0.00 46 1 0.08 -0.04 0.16 0.17 -0.04 0.39 0.01 -0.01 -0.03 47 6 0.05 0.00 0.07 0.06 -0.03 0.15 0.01 0.02 -0.02 48 1 -0.03 0.02 -0.16 -0.22 0.06 -0.44 0.05 0.00 0.00 49 6 0.00 0.01 -0.01 0.01 -0.01 0.03 0.02 0.02 0.00 50 1 -0.07 0.01 -0.13 -0.17 0.05 -0.39 0.00 -0.01 0.01 51 1 0.09 0.00 0.15 0.14 -0.05 0.33 0.01 0.02 -0.03 52 1 0.00 0.02 -0.01 0.04 -0.02 0.09 0.02 0.02 0.02 53 1 0.06 -0.01 0.18 -0.01 0.00 -0.07 -0.03 -0.04 -0.03 34 35 36 A A A Frequencies -- 460.7622 468.0922 477.4098 Red. masses -- 4.0557 4.0978 3.3187 Frc consts -- 0.5073 0.5290 0.4457 IR Inten -- 66.5400 15.1337 60.2547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.07 -0.01 0.00 0.01 0.00 -0.06 0.00 2 8 0.04 0.05 -0.11 0.01 0.01 0.00 0.03 -0.06 -0.02 3 6 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.05 4 8 -0.02 0.09 0.10 -0.01 0.02 0.00 -0.04 0.01 0.00 5 6 0.05 0.05 0.02 -0.01 -0.05 -0.05 0.02 0.09 0.08 6 8 -0.08 -0.01 0.07 0.00 -0.07 0.02 0.04 0.15 -0.03 7 6 -0.02 -0.01 -0.01 -0.04 0.04 -0.04 0.08 -0.04 0.08 8 8 0.03 0.05 0.07 0.00 0.07 0.01 -0.01 -0.13 -0.01 9 6 -0.08 -0.14 0.06 0.01 0.01 0.00 -0.01 0.01 -0.01 10 8 -0.11 -0.09 -0.03 0.01 0.02 0.01 -0.04 0.02 -0.06 11 6 -0.06 -0.04 0.06 0.00 -0.01 0.00 -0.04 0.01 0.03 12 6 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.02 -0.04 0.03 13 6 0.04 0.12 0.03 0.01 0.02 -0.01 0.02 0.00 0.04 14 6 0.00 0.03 0.10 0.00 -0.01 0.07 -0.02 0.02 -0.13 15 6 0.03 0.03 -0.04 0.00 0.00 -0.04 0.00 -0.03 0.06 16 6 -0.02 -0.02 -0.02 0.01 -0.02 -0.04 -0.04 0.03 0.04 17 1 -0.03 -0.04 -0.11 0.00 0.00 0.03 0.02 -0.07 0.04 18 1 0.08 0.09 -0.10 -0.03 -0.01 0.02 -0.05 -0.08 0.02 19 1 0.05 0.06 0.02 0.03 -0.07 -0.11 -0.07 0.10 0.19 20 1 0.03 -0.10 -0.14 -0.03 0.03 -0.01 0.06 0.00 0.01 21 1 0.14 -0.23 0.00 0.09 -0.07 -0.04 -0.12 0.18 0.07 22 1 -0.13 -0.20 0.27 0.01 0.02 0.11 -0.02 -0.03 -0.19 23 1 -0.04 -0.15 -0.13 0.01 -0.03 -0.02 -0.04 -0.02 -0.05 24 1 -0.13 -0.18 0.04 0.00 -0.04 -0.01 -0.09 0.02 0.07 25 1 -0.17 -0.06 0.29 -0.01 -0.02 0.05 -0.08 0.01 0.03 26 1 0.03 -0.09 0.00 0.00 -0.02 0.01 0.03 -0.07 0.04 27 1 -0.07 -0.01 -0.18 -0.03 0.00 -0.05 -0.01 -0.03 -0.03 28 1 0.05 -0.13 0.04 -0.02 -0.02 -0.01 0.04 -0.08 0.05 29 1 0.18 0.13 -0.07 0.09 0.09 -0.07 -0.15 -0.22 0.14 30 1 -0.07 -0.06 -0.10 -0.09 -0.09 -0.10 0.19 0.14 0.19 31 1 0.02 0.00 -0.17 0.00 0.00 -0.12 -0.03 -0.09 0.20 32 1 -0.16 -0.02 -0.05 -0.11 -0.01 -0.07 0.12 -0.04 0.12 33 1 0.02 -0.07 -0.09 -0.01 -0.01 -0.14 -0.03 0.02 0.15 34 1 0.06 -0.06 -0.05 0.14 -0.02 -0.07 -0.24 0.10 0.12 35 8 0.11 -0.11 -0.08 0.00 0.00 0.01 0.00 -0.04 -0.01 36 6 0.01 -0.02 0.12 0.27 0.07 -0.08 0.08 0.00 0.02 37 1 -0.03 -0.02 0.10 0.43 0.13 -0.15 0.08 0.05 -0.10 38 6 -0.01 0.01 0.01 0.20 -0.01 -0.10 0.07 0.00 -0.01 39 6 0.08 0.03 -0.08 -0.02 -0.03 0.02 0.02 0.06 -0.05 40 8 0.00 0.06 -0.10 -0.02 -0.01 0.03 0.02 0.04 -0.06 41 1 -0.03 0.01 0.02 0.28 0.00 -0.10 0.15 -0.02 0.13 42 6 -0.01 -0.01 -0.04 0.00 0.11 -0.01 -0.04 0.05 -0.12 43 6 0.01 -0.01 0.00 -0.10 0.10 0.06 -0.02 0.03 0.03 44 6 0.02 0.00 0.00 -0.09 -0.03 0.04 -0.01 -0.01 0.02 45 6 0.01 0.00 0.02 -0.06 0.01 0.04 0.00 0.00 0.06 46 1 0.02 -0.02 0.02 -0.10 0.08 0.07 0.03 0.00 0.15 47 6 0.02 0.01 0.01 -0.08 -0.12 0.02 0.01 -0.04 0.06 48 1 0.05 -0.01 0.03 -0.22 -0.05 0.12 -0.01 -0.03 0.13 49 6 -0.01 0.01 -0.03 -0.12 -0.13 0.02 -0.07 -0.03 -0.06 50 1 0.01 -0.01 0.05 0.08 0.03 0.01 0.09 -0.01 0.16 51 1 0.03 0.01 0.03 -0.07 -0.11 0.04 0.06 -0.05 0.16 52 1 -0.02 0.02 -0.05 -0.10 -0.16 0.00 -0.09 -0.03 -0.13 53 1 0.05 -0.04 0.15 0.22 0.17 0.06 0.14 0.01 0.17 37 38 39 A A A Frequencies -- 486.5047 515.2953 524.3562 Red. masses -- 2.8139 3.6692 3.5993 Frc consts -- 0.3924 0.5740 0.5831 IR Inten -- 4.0560 4.8455 28.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.10 0.04 0.02 0.07 -0.03 2 8 0.01 -0.02 -0.02 0.05 0.02 0.13 -0.04 0.00 -0.06 3 6 -0.01 0.00 -0.02 -0.06 -0.01 0.05 0.04 0.01 0.00 4 8 -0.01 0.01 0.00 -0.10 0.03 0.10 0.07 -0.02 -0.06 5 6 -0.01 0.03 0.02 0.08 0.02 -0.01 -0.01 0.00 -0.01 6 8 0.02 0.05 0.00 0.08 0.01 0.01 0.14 0.04 0.06 7 6 0.03 -0.02 0.03 0.09 0.06 0.00 0.02 -0.03 -0.01 8 8 0.00 -0.05 0.00 0.06 0.04 -0.01 0.14 0.11 -0.02 9 6 -0.01 0.00 0.00 0.00 0.04 0.02 -0.01 -0.07 -0.01 10 8 -0.03 0.01 -0.02 0.04 -0.01 0.08 -0.02 -0.04 -0.02 11 6 -0.02 0.00 0.02 0.08 -0.08 -0.10 -0.03 0.04 0.03 12 6 0.01 -0.01 0.01 -0.13 0.07 -0.12 0.06 -0.03 0.06 13 6 0.00 0.01 0.02 0.00 0.07 -0.12 -0.01 -0.06 0.05 14 6 -0.01 0.01 -0.04 -0.08 -0.02 0.00 -0.14 -0.02 0.04 15 6 0.00 -0.01 0.02 -0.04 -0.11 -0.02 -0.07 -0.17 -0.03 16 6 -0.02 0.01 0.01 -0.09 0.07 0.00 -0.17 0.12 0.00 17 1 0.00 -0.02 0.01 -0.09 -0.17 -0.04 0.03 0.09 -0.03 18 1 -0.02 -0.01 0.00 0.09 -0.17 0.01 0.02 0.13 -0.03 19 1 -0.05 0.01 0.07 0.06 0.01 0.00 -0.02 -0.06 -0.03 20 1 0.03 -0.02 0.01 0.09 0.04 -0.03 0.08 -0.16 0.02 21 1 -0.03 0.05 0.03 -0.14 0.04 0.03 0.07 -0.10 -0.03 22 1 -0.02 -0.03 -0.05 0.03 0.07 -0.11 -0.03 -0.10 0.06 23 1 -0.02 -0.01 -0.02 0.12 -0.16 -0.03 -0.05 0.10 0.02 24 1 -0.04 0.00 0.03 0.20 -0.24 -0.27 -0.08 0.13 0.12 25 1 -0.04 0.00 0.03 0.08 -0.11 0.13 -0.01 0.05 -0.11 26 1 0.01 -0.03 0.00 -0.11 0.01 0.07 0.05 0.02 -0.04 27 1 0.00 -0.01 -0.03 -0.22 0.08 -0.11 0.13 -0.04 0.09 28 1 0.03 -0.04 0.02 -0.30 0.11 -0.21 0.14 -0.02 0.09 29 1 -0.04 -0.07 0.04 0.06 -0.10 -0.01 0.16 -0.10 -0.04 30 1 0.06 0.04 0.06 0.04 -0.10 -0.02 0.04 -0.20 -0.07 31 1 -0.01 -0.04 0.06 -0.10 -0.24 -0.04 -0.18 -0.43 -0.12 32 1 0.04 0.00 0.04 -0.01 0.09 -0.01 -0.08 0.16 -0.02 33 1 -0.03 0.02 0.04 -0.19 0.16 -0.02 -0.35 0.26 -0.05 34 1 -0.07 0.04 0.04 -0.02 0.10 0.00 -0.01 0.17 -0.01 35 8 0.00 -0.08 -0.02 0.02 -0.04 -0.03 -0.04 0.02 0.03 36 6 0.05 0.04 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 37 1 0.16 -0.01 0.21 -0.01 0.00 0.01 0.00 0.00 -0.03 38 6 0.01 0.02 -0.06 -0.01 0.00 0.01 0.00 -0.02 0.01 39 6 0.00 0.02 -0.04 0.02 0.01 -0.02 -0.02 0.02 0.01 40 8 0.03 0.04 -0.02 0.00 -0.03 -0.04 0.00 -0.01 0.00 41 1 -0.14 0.08 -0.42 -0.02 0.00 0.01 0.01 -0.02 0.02 42 6 0.11 -0.02 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 43 6 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 45 6 -0.06 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 46 1 -0.14 0.04 -0.26 0.01 0.00 0.00 0.01 0.01 0.01 47 6 -0.06 0.00 -0.11 0.00 0.01 0.00 0.00 0.00 0.01 48 1 -0.11 0.01 -0.16 0.01 0.00 0.00 0.00 0.01 0.01 49 6 0.04 -0.04 0.15 0.01 0.01 0.00 0.01 0.01 -0.01 50 1 -0.14 0.05 -0.32 0.00 0.00 0.00 0.01 0.00 0.01 51 1 -0.16 0.03 -0.34 0.00 0.00 0.00 0.00 -0.01 0.02 52 1 0.10 -0.06 0.27 0.01 0.01 0.00 0.01 0.00 -0.01 53 1 -0.04 0.07 -0.15 0.00 -0.01 0.02 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 564.4167 579.3236 613.4583 Red. masses -- 4.9404 3.6068 5.2046 Frc consts -- 0.9273 0.7132 1.1540 IR Inten -- 46.0006 9.3598 19.6761 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 0.01 -0.04 -0.05 0.00 -0.04 -0.03 -0.01 2 8 -0.03 0.04 0.04 0.01 -0.02 -0.02 -0.02 0.01 -0.05 3 6 0.08 0.02 0.06 -0.03 -0.01 -0.02 -0.01 -0.06 0.02 4 8 0.06 -0.07 0.11 -0.01 0.03 -0.06 0.08 0.04 -0.11 5 6 -0.08 0.02 -0.05 0.03 -0.02 0.02 -0.12 -0.07 -0.05 6 8 -0.02 0.00 0.02 0.02 0.00 -0.01 0.10 -0.04 -0.04 7 6 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.13 0.03 0.15 8 8 0.00 -0.05 0.03 0.01 0.03 -0.02 0.02 0.04 -0.09 9 6 -0.06 -0.05 0.04 0.03 0.03 -0.01 -0.13 0.12 0.26 10 8 -0.08 0.02 0.09 0.05 -0.03 -0.03 0.05 -0.07 0.16 11 6 0.05 -0.04 -0.12 -0.03 0.02 0.06 -0.04 0.04 0.10 12 6 0.01 0.01 0.03 -0.01 0.00 -0.02 -0.02 0.02 -0.04 13 6 -0.01 -0.12 -0.05 0.00 0.06 0.02 -0.01 0.08 0.02 14 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.02 -0.05 -0.09 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.06 -0.01 16 6 0.04 -0.02 0.01 -0.02 0.02 0.00 0.08 -0.02 -0.01 17 1 0.02 0.12 -0.09 -0.02 -0.06 0.03 -0.06 -0.05 -0.02 18 1 0.18 0.16 -0.03 -0.08 -0.07 0.01 -0.03 0.02 -0.03 19 1 -0.17 -0.11 -0.01 0.08 0.04 -0.01 -0.12 -0.20 -0.12 20 1 0.02 -0.04 0.01 -0.02 0.02 0.02 -0.12 -0.01 0.28 21 1 -0.07 -0.06 0.04 0.01 0.03 -0.01 -0.28 0.18 0.30 22 1 -0.08 -0.10 0.02 0.05 0.07 -0.02 -0.06 0.25 0.14 23 1 0.04 0.03 -0.03 -0.02 0.00 0.03 -0.04 0.03 0.08 24 1 0.08 0.00 -0.12 -0.04 0.01 0.06 -0.04 0.03 0.09 25 1 0.13 -0.03 -0.22 -0.06 0.02 0.10 -0.06 0.04 0.14 26 1 -0.03 0.12 0.01 0.01 -0.05 -0.02 -0.01 -0.01 -0.09 27 1 0.12 0.00 0.26 -0.05 0.00 -0.13 -0.05 0.02 -0.16 28 1 -0.06 0.19 -0.07 0.03 -0.08 0.03 0.06 -0.07 0.02 29 1 -0.04 0.01 -0.01 0.02 -0.01 0.00 -0.18 -0.13 0.00 30 1 -0.06 -0.02 -0.01 0.02 -0.01 0.00 -0.04 -0.03 0.02 31 1 0.01 0.05 0.00 -0.02 -0.04 -0.01 -0.03 0.00 0.06 32 1 0.05 -0.02 0.00 -0.02 0.02 0.00 0.20 -0.02 0.01 33 1 0.04 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.04 0.03 34 1 0.05 -0.02 0.00 -0.02 0.01 0.00 0.06 0.01 0.01 35 8 -0.13 0.06 0.05 0.04 -0.02 -0.05 0.10 0.03 -0.01 36 6 -0.01 -0.01 0.02 -0.07 -0.02 0.00 0.01 -0.01 0.03 37 1 -0.25 -0.13 0.17 -0.52 -0.16 0.14 0.05 -0.01 0.06 38 6 0.05 0.17 0.02 0.02 0.27 0.03 0.01 -0.02 0.01 39 6 -0.06 0.09 -0.16 0.02 -0.05 0.09 -0.01 -0.04 -0.13 40 8 0.11 0.00 -0.19 -0.02 -0.01 0.10 0.06 0.04 -0.09 41 1 0.05 0.17 0.01 -0.01 0.26 0.04 0.02 -0.02 0.02 42 6 0.09 0.04 -0.04 0.13 0.05 -0.06 -0.01 0.00 0.00 43 6 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 44 6 0.06 -0.08 -0.04 0.09 -0.13 -0.06 -0.01 0.01 0.00 45 6 -0.06 0.02 0.03 -0.08 0.03 0.04 0.01 -0.01 0.00 46 1 -0.07 -0.12 0.02 -0.09 -0.20 0.01 0.00 0.02 0.00 47 6 0.03 -0.06 -0.02 0.04 -0.07 -0.02 0.01 0.00 0.01 48 1 0.01 -0.09 -0.01 0.03 -0.14 -0.03 0.00 0.01 0.00 49 6 -0.09 -0.06 0.03 -0.13 -0.07 0.04 0.01 0.00 -0.01 50 1 -0.01 0.02 0.02 -0.03 0.04 0.03 0.01 -0.01 0.01 51 1 0.08 0.05 -0.01 0.11 0.10 -0.03 0.01 -0.01 0.02 52 1 -0.10 -0.04 0.03 -0.14 -0.05 0.05 0.00 0.01 -0.02 53 1 0.19 -0.22 -0.06 0.19 -0.32 -0.21 -0.02 0.01 0.02 43 44 45 A A A Frequencies -- 621.3986 633.6616 650.5583 Red. masses -- 5.7789 6.4300 4.3160 Frc consts -- 1.3147 1.5212 1.0762 IR Inten -- 23.9987 0.1224 6.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 2 8 0.01 0.07 0.05 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.00 0.00 0.00 -0.03 0.04 -0.02 4 8 -0.08 -0.06 0.22 0.00 0.00 0.01 -0.06 -0.02 0.00 5 6 -0.18 -0.12 0.03 0.00 0.00 0.00 0.06 0.15 0.10 6 8 0.08 0.01 -0.01 0.00 0.00 0.00 -0.04 0.05 0.11 7 6 -0.19 -0.11 0.10 0.00 0.00 0.00 -0.06 0.11 -0.05 8 8 0.04 0.04 -0.05 0.00 0.00 0.00 0.04 0.08 -0.12 9 6 -0.02 0.07 0.01 0.01 0.00 -0.01 -0.06 0.05 0.04 10 8 -0.08 0.09 -0.20 0.00 0.00 -0.01 0.00 -0.05 -0.09 11 6 0.05 -0.05 -0.12 0.00 0.00 0.00 0.02 -0.01 -0.05 12 6 0.01 0.00 0.03 0.00 0.00 0.00 0.03 -0.03 0.05 13 6 0.03 -0.05 -0.04 0.00 0.00 0.00 0.02 -0.03 0.00 14 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.04 -0.12 -0.01 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.15 -0.16 -0.02 16 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.24 -0.09 0.01 17 1 0.14 0.23 0.11 0.00 0.01 0.00 -0.02 -0.03 -0.03 18 1 -0.13 -0.03 0.07 -0.01 0.00 0.00 0.03 -0.02 -0.01 19 1 -0.12 -0.14 -0.06 0.01 0.00 0.00 0.15 0.19 0.01 20 1 -0.17 -0.19 0.33 0.00 0.00 0.00 -0.03 0.07 -0.17 21 1 0.27 0.18 0.03 0.01 0.00 -0.01 0.09 0.02 0.01 22 1 -0.08 0.00 0.23 0.00 0.00 0.00 -0.06 0.09 0.19 23 1 0.06 -0.07 -0.13 0.00 0.00 -0.01 0.01 -0.01 -0.07 24 1 0.05 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.02 -0.01 25 1 0.06 -0.06 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.09 26 1 0.01 0.03 0.10 0.00 0.00 0.01 0.04 -0.03 0.08 27 1 0.04 -0.01 0.16 0.00 0.00 0.01 0.03 -0.03 0.08 28 1 -0.08 0.10 -0.05 0.00 0.00 0.00 0.01 -0.01 0.03 29 1 -0.05 -0.05 0.01 0.01 0.00 0.00 -0.29 -0.18 -0.03 30 1 0.06 0.02 0.02 0.01 0.00 0.00 -0.29 -0.19 -0.03 31 1 -0.03 -0.05 0.04 0.00 0.00 0.00 -0.08 0.02 0.01 32 1 0.05 0.00 0.01 -0.01 0.00 0.00 0.39 -0.05 0.00 33 1 -0.03 0.03 0.02 0.00 0.00 0.00 0.13 0.01 0.05 34 1 -0.06 0.04 0.02 -0.01 0.00 0.00 0.32 -0.07 0.01 35 8 0.21 0.00 -0.05 0.00 0.00 -0.01 -0.06 -0.04 0.00 36 6 0.00 -0.01 0.02 -0.03 0.02 0.02 0.00 0.00 -0.01 37 1 -0.04 -0.01 0.01 -0.09 0.00 0.03 0.00 0.01 -0.02 38 6 0.00 0.01 0.01 -0.01 0.05 0.01 0.00 0.00 -0.01 39 6 0.01 -0.09 0.01 0.00 -0.01 0.01 0.04 0.09 0.07 40 8 -0.01 0.05 0.10 0.00 0.00 0.01 -0.02 -0.02 0.01 41 1 0.00 0.00 0.03 0.00 0.05 0.01 -0.01 0.01 -0.02 42 6 0.01 0.00 -0.01 -0.06 0.11 0.04 0.00 0.00 0.00 43 6 0.01 0.00 -0.01 -0.29 0.01 0.13 0.00 0.00 0.00 44 6 0.00 -0.01 0.00 0.08 0.30 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.01 -0.07 -0.35 -0.01 0.00 0.00 0.00 46 1 0.00 -0.02 0.00 -0.22 0.15 0.12 0.00 0.00 0.00 47 6 -0.01 0.00 0.01 0.33 -0.03 -0.15 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 -0.06 0.27 0.07 0.00 0.00 0.00 49 6 -0.01 0.00 0.00 0.07 -0.12 -0.05 0.00 0.00 0.00 50 1 0.00 0.01 0.02 0.08 -0.33 -0.07 0.00 0.00 -0.01 51 1 0.00 0.01 0.02 0.27 -0.17 -0.14 0.00 0.00 -0.01 52 1 0.00 -0.01 -0.01 -0.16 0.22 0.11 0.00 0.00 0.00 53 1 -0.02 -0.01 -0.05 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 46 47 48 A A A Frequencies -- 672.3149 698.2378 725.4014 Red. masses -- 4.7234 2.0037 5.5798 Frc consts -- 1.2579 0.5756 1.7299 IR Inten -- 4.1308 59.3399 16.5081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.07 -0.07 -0.01 0.00 0.00 0.11 0.04 0.00 2 8 0.00 0.21 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 -0.15 -0.02 -0.02 0.00 0.00 0.01 0.07 -0.04 -0.08 4 8 -0.10 -0.04 -0.04 0.00 0.00 0.00 0.08 -0.01 0.09 5 6 0.10 -0.03 -0.02 -0.01 0.00 0.00 0.26 -0.04 0.05 6 8 0.01 -0.06 -0.08 0.00 0.00 0.01 0.03 -0.12 -0.17 7 6 0.05 0.05 0.03 0.00 0.00 0.00 0.03 0.08 0.08 8 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.04 9 6 -0.04 0.03 0.10 0.01 0.00 -0.01 -0.16 0.11 0.18 10 8 0.04 -0.07 0.06 0.00 0.00 0.00 -0.06 -0.08 -0.16 11 6 0.07 -0.04 -0.16 0.00 0.00 0.00 -0.02 0.01 0.04 12 6 0.16 -0.11 0.21 0.00 0.00 0.00 -0.06 0.04 -0.08 13 6 0.13 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 14 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.06 15 6 0.04 0.04 0.00 0.00 0.00 0.00 0.04 0.04 -0.01 16 6 -0.06 0.02 -0.01 0.00 0.00 0.00 -0.06 0.03 -0.01 17 1 -0.16 0.00 -0.03 -0.02 -0.01 -0.01 0.19 0.20 0.07 18 1 -0.20 0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 0.05 19 1 0.10 -0.01 0.00 -0.01 0.00 0.00 0.30 0.05 0.06 20 1 0.05 0.08 -0.05 0.00 0.00 0.00 0.06 0.05 -0.16 21 1 -0.17 0.04 0.11 0.00 -0.01 -0.01 0.14 0.16 0.18 22 1 -0.01 0.08 -0.02 0.01 -0.01 -0.02 -0.20 0.08 0.41 23 1 0.06 -0.05 -0.36 0.00 0.00 -0.01 -0.02 0.02 0.12 24 1 -0.08 0.03 -0.01 0.00 0.00 0.00 0.03 -0.01 0.00 25 1 0.01 -0.03 -0.26 0.00 0.00 0.00 0.01 0.01 0.06 26 1 0.18 -0.16 0.32 0.00 -0.01 0.01 -0.08 0.10 -0.13 27 1 0.14 -0.11 0.23 0.00 0.00 0.00 0.00 0.03 -0.01 28 1 0.11 -0.11 0.19 0.00 0.00 0.00 -0.05 0.10 -0.10 29 1 0.05 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.01 30 1 0.08 0.06 0.01 0.00 0.00 0.00 0.09 0.07 0.02 31 1 0.03 0.01 0.01 0.00 0.00 0.00 0.03 0.02 0.02 32 1 -0.08 0.01 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 33 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 0.02 0.00 34 1 -0.08 0.02 0.00 0.00 0.00 0.00 -0.10 0.04 0.00 35 8 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.21 0.00 0.05 36 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 37 1 -0.02 0.01 -0.03 0.04 -0.03 0.12 0.00 0.02 -0.04 38 6 0.00 0.00 -0.01 0.02 -0.01 0.04 0.00 0.00 -0.01 39 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.06 -0.06 0.06 40 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.01 41 1 0.00 0.00 0.00 -0.03 0.01 -0.07 -0.01 0.01 -0.04 42 6 0.00 0.00 0.00 0.04 -0.01 0.10 0.01 0.00 0.01 43 6 0.00 0.00 0.00 -0.04 0.01 -0.08 0.00 0.01 -0.01 44 6 0.00 0.00 0.00 -0.05 0.01 -0.09 0.00 0.00 -0.01 45 6 0.00 0.00 0.00 0.06 -0.02 0.14 0.01 0.00 0.01 46 1 -0.01 0.00 -0.01 -0.21 0.06 -0.46 -0.03 0.01 -0.05 47 6 0.00 0.00 0.00 0.06 -0.02 0.14 0.01 -0.01 0.01 48 1 0.00 0.00 -0.01 -0.21 0.06 -0.45 -0.03 0.01 -0.07 49 6 0.00 0.00 0.00 -0.04 0.01 -0.08 0.00 0.00 0.00 50 1 -0.01 0.01 -0.02 -0.04 0.01 -0.07 -0.01 0.01 -0.04 51 1 -0.01 0.00 -0.01 -0.03 0.01 -0.05 -0.01 0.01 -0.05 52 1 0.00 0.00 -0.01 -0.23 0.07 -0.52 -0.04 0.01 -0.07 53 1 0.01 0.00 0.03 -0.07 0.03 -0.16 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 756.2388 794.7604 808.1612 Red. masses -- 1.3102 4.7248 3.8823 Frc consts -- 0.4415 1.7584 1.4940 IR Inten -- 34.2123 46.9020 0.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.16 -0.09 -0.11 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.02 0.14 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.06 -0.20 -0.12 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.18 -0.08 0.11 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.02 -0.01 0.04 6 8 0.00 0.00 0.00 -0.02 0.10 0.12 -0.01 -0.02 0.06 7 6 0.00 0.00 0.00 0.10 0.08 -0.05 -0.04 -0.02 0.00 8 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 -0.06 9 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 -0.05 0.02 0.04 0.01 0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 0.03 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.05 0.06 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.02 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.03 0.03 0.00 16 6 0.00 0.00 0.00 0.05 -0.01 -0.01 -0.03 0.01 -0.01 17 1 0.00 0.00 0.00 0.09 0.18 0.20 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.59 -0.28 0.04 -0.01 -0.01 0.00 19 1 0.00 0.00 0.00 -0.07 0.07 0.06 0.06 -0.02 -0.02 20 1 -0.01 0.00 0.01 0.09 0.13 -0.12 -0.04 -0.02 0.01 21 1 0.00 0.00 0.00 -0.05 -0.13 -0.06 -0.02 0.01 0.00 22 1 0.00 0.00 -0.01 -0.02 -0.11 -0.08 0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.01 25 1 0.00 0.00 0.00 -0.05 0.02 0.13 -0.01 0.00 0.01 26 1 0.00 0.00 0.00 -0.04 0.08 -0.06 0.00 -0.01 0.01 27 1 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 0.00 -0.01 28 1 0.00 0.00 0.00 -0.04 0.10 -0.08 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.06 -0.08 0.01 0.00 0.02 0.00 30 1 0.00 0.00 0.00 0.01 0.02 0.02 0.03 0.04 0.01 31 1 0.00 0.00 0.00 -0.02 -0.02 0.03 0.04 0.05 0.01 32 1 0.00 -0.01 0.00 0.09 -0.04 0.03 0.00 0.01 0.00 33 1 0.00 0.00 0.00 0.08 -0.04 0.04 -0.05 0.03 0.01 34 1 0.00 0.00 0.00 -0.03 0.00 0.02 -0.04 0.02 0.01 35 8 0.01 0.02 0.00 -0.05 0.05 0.02 -0.02 0.00 0.00 36 6 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.10 -0.04 0.04 37 1 -0.09 0.07 -0.25 0.00 0.00 0.00 0.29 0.10 -0.10 38 6 -0.03 0.01 -0.06 0.00 0.00 0.00 -0.09 -0.19 0.02 39 6 0.00 0.00 0.00 0.00 -0.21 -0.03 0.03 0.00 0.01 40 8 0.00 0.00 0.00 -0.01 0.03 0.03 0.01 0.01 -0.02 41 1 0.11 -0.05 0.28 0.00 0.00 -0.01 -0.09 -0.19 -0.02 42 6 -0.02 0.01 -0.06 0.00 0.00 0.00 0.03 0.02 0.01 43 6 0.03 -0.01 0.06 0.00 0.00 0.00 -0.04 0.18 0.03 44 6 0.03 -0.01 0.06 0.00 0.00 0.00 0.12 -0.06 -0.07 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.23 0.04 46 1 -0.08 0.02 -0.18 0.00 0.00 0.01 -0.06 0.15 0.05 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.18 -0.08 -0.09 48 1 -0.10 0.03 -0.21 0.00 0.00 -0.01 0.05 -0.08 -0.04 49 6 0.03 -0.01 0.07 0.00 0.00 0.00 -0.11 -0.10 0.03 50 1 -0.18 0.06 -0.41 0.00 0.00 0.01 0.25 0.27 -0.05 51 1 -0.19 0.06 -0.43 0.00 0.00 0.00 0.29 0.14 -0.08 52 1 -0.15 0.04 -0.33 0.00 0.00 0.00 -0.09 -0.11 0.05 53 1 0.15 -0.05 0.34 0.00 0.00 -0.01 -0.41 0.27 0.15 52 53 54 A A A Frequencies -- 812.5255 828.6623 842.4939 Red. masses -- 6.6445 7.2580 1.6991 Frc consts -- 2.5846 2.9364 0.7106 IR Inten -- 38.7788 0.5741 28.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.19 -0.11 0.01 -0.01 -0.01 0.00 2 8 0.04 0.02 0.00 -0.27 -0.21 0.03 0.00 0.00 0.00 3 6 0.00 0.01 -0.02 0.02 0.04 0.04 0.00 0.00 0.00 4 8 -0.06 -0.05 -0.02 0.27 0.32 0.09 0.00 -0.01 0.00 5 6 0.10 -0.07 0.16 0.03 -0.02 0.04 0.00 0.00 0.00 6 8 -0.03 -0.14 0.31 0.00 -0.05 0.06 0.00 0.00 -0.01 7 6 -0.14 -0.10 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.00 8 8 0.02 0.01 -0.30 0.00 0.00 -0.06 0.01 0.00 0.02 9 6 0.03 -0.04 0.00 0.02 0.04 -0.01 0.00 0.00 -0.01 10 8 0.03 0.06 0.05 -0.03 -0.01 -0.06 0.00 0.01 0.00 11 6 -0.01 0.01 0.03 0.08 -0.05 -0.21 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.05 -0.04 0.10 0.00 0.00 0.00 13 6 0.01 0.01 0.00 -0.02 0.05 0.03 0.01 0.01 0.00 14 6 0.00 -0.01 -0.09 0.00 -0.01 -0.04 0.00 0.00 0.00 15 6 0.13 0.13 0.00 0.04 0.03 -0.01 0.00 0.00 0.00 16 6 -0.13 0.05 -0.03 -0.04 0.01 -0.01 0.00 0.00 0.00 17 1 0.04 0.01 0.03 -0.32 -0.03 -0.18 -0.01 -0.01 0.00 18 1 -0.02 -0.02 0.01 0.00 -0.04 -0.06 -0.01 -0.01 0.00 19 1 0.28 -0.14 -0.09 0.04 -0.08 -0.01 0.01 0.02 0.00 20 1 -0.16 -0.05 0.02 -0.02 0.03 0.03 -0.01 -0.03 0.01 21 1 -0.14 0.09 0.06 0.12 0.06 -0.02 0.02 -0.01 -0.01 22 1 0.08 0.01 -0.19 -0.01 0.01 0.08 0.00 0.00 0.01 23 1 -0.01 0.00 0.00 0.11 -0.11 -0.19 0.00 -0.01 -0.01 24 1 -0.03 0.01 0.04 0.17 -0.16 -0.34 0.00 0.00 0.00 25 1 -0.03 0.01 0.04 0.10 -0.07 -0.10 -0.01 0.00 0.01 26 1 0.01 -0.02 0.02 0.05 -0.04 0.06 0.01 -0.01 0.01 27 1 -0.04 0.01 -0.05 0.09 -0.04 0.08 -0.01 0.00 -0.01 28 1 -0.03 -0.01 -0.02 0.15 -0.09 0.17 0.00 0.00 0.00 29 1 0.01 0.07 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 30 1 0.13 0.20 0.05 0.04 0.06 0.02 0.00 0.00 0.00 31 1 0.18 0.25 0.06 0.05 0.08 0.02 -0.01 -0.01 0.00 32 1 -0.06 0.02 0.02 0.01 0.00 0.01 0.01 0.01 0.00 33 1 -0.16 0.08 0.01 -0.05 0.03 0.01 0.00 0.00 0.00 34 1 -0.23 0.10 0.02 -0.08 0.04 0.01 0.01 0.00 0.00 35 8 -0.11 -0.01 0.02 0.01 -0.01 -0.01 -0.02 -0.02 0.00 36 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.01 0.03 -0.02 37 1 -0.07 -0.04 0.07 0.00 0.00 -0.01 0.14 -0.11 0.41 38 6 0.04 0.06 -0.01 0.00 0.00 0.00 0.06 -0.03 0.13 39 6 0.11 -0.01 0.03 -0.02 0.03 -0.01 0.02 0.00 0.01 40 8 0.04 0.05 -0.10 0.01 0.00 0.00 0.00 0.01 -0.01 41 1 0.02 0.07 -0.05 0.00 0.00 0.01 -0.10 0.03 -0.26 42 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.07 0.02 -0.15 43 6 0.01 -0.06 -0.01 0.00 0.00 0.01 0.03 0.00 0.06 44 6 -0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.02 45 6 0.01 -0.08 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 46 1 0.03 -0.04 -0.01 -0.01 0.00 -0.03 -0.03 0.02 -0.07 47 6 -0.06 0.03 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 48 1 -0.01 0.03 0.00 0.01 0.00 0.03 0.09 -0.03 0.19 49 6 0.04 0.04 -0.01 0.00 0.00 0.00 0.03 -0.01 0.06 50 1 -0.09 -0.09 0.01 -0.01 0.00 0.00 -0.15 0.05 -0.34 51 1 -0.11 -0.05 0.02 0.01 -0.01 0.04 -0.06 0.02 -0.14 52 1 0.03 0.04 -0.03 0.01 0.00 0.02 -0.11 0.03 -0.25 53 1 0.16 -0.10 -0.01 0.01 -0.01 0.01 -0.25 0.08 -0.55 55 56 57 A A A Frequencies -- 847.3821 869.2256 880.6073 Red. masses -- 5.1776 1.2624 2.5462 Frc consts -- 2.1905 0.5620 1.1634 IR Inten -- 98.0033 2.5259 85.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 0.04 0.00 0.00 0.00 0.05 0.08 0.00 2 8 0.03 0.02 -0.02 -0.01 0.00 0.00 -0.10 -0.10 0.04 3 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.03 -0.03 -0.02 4 8 -0.03 0.04 -0.02 0.00 0.01 0.00 -0.06 -0.07 -0.04 5 6 -0.05 -0.01 -0.09 0.00 0.00 0.00 -0.01 -0.03 -0.02 6 8 -0.02 -0.06 0.20 0.00 0.00 0.00 -0.01 -0.01 0.06 7 6 0.24 0.23 -0.03 0.00 0.00 0.00 -0.01 0.02 -0.04 8 8 -0.02 -0.06 -0.07 0.00 0.00 0.00 0.03 0.01 0.13 9 6 -0.04 0.05 0.06 0.00 0.00 0.00 -0.04 0.01 -0.04 10 8 -0.07 -0.13 -0.07 0.00 0.00 0.00 0.02 0.00 0.04 11 6 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.04 0.03 -0.03 12 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.04 0.06 0.01 13 6 -0.04 -0.06 0.00 0.00 0.00 0.00 0.07 0.11 0.01 14 6 0.00 -0.02 -0.09 0.00 0.00 0.00 0.01 0.02 -0.10 15 6 0.07 0.05 -0.03 0.00 0.00 0.00 -0.02 -0.02 -0.04 16 6 -0.05 0.02 -0.04 0.00 0.00 0.00 0.01 0.01 -0.05 17 1 0.06 0.01 -0.03 0.02 0.01 0.01 0.04 0.31 -0.07 18 1 0.21 0.16 0.00 -0.01 -0.01 0.00 0.09 0.12 -0.01 19 1 -0.16 -0.29 -0.09 0.00 0.00 0.00 0.02 -0.04 -0.07 20 1 0.20 0.32 -0.09 0.00 0.00 0.00 0.02 -0.04 -0.06 21 1 -0.02 -0.01 0.03 0.00 -0.01 0.00 0.10 -0.20 -0.13 22 1 -0.09 -0.05 0.06 0.00 0.00 0.00 -0.05 0.04 0.19 23 1 -0.03 0.05 0.10 0.00 0.00 0.00 0.06 -0.10 -0.20 24 1 0.02 0.04 0.01 0.01 0.00 -0.01 -0.02 -0.07 -0.04 25 1 0.05 -0.01 -0.09 0.00 0.00 0.00 -0.09 0.02 0.14 26 1 -0.04 0.06 -0.08 0.00 0.00 0.00 0.13 -0.22 0.24 27 1 0.07 -0.02 0.08 0.00 0.00 0.00 -0.24 0.08 -0.29 28 1 0.03 0.03 0.00 0.01 -0.01 0.01 -0.05 -0.16 0.05 29 1 -0.09 -0.08 0.02 0.00 0.00 0.00 -0.14 -0.16 0.02 30 1 0.10 0.16 0.07 0.00 0.00 0.00 0.07 0.10 0.05 31 1 0.12 0.18 0.08 0.00 0.00 0.00 -0.02 -0.03 0.06 32 1 0.11 -0.05 0.05 0.00 0.00 0.00 0.19 -0.10 0.08 33 1 -0.05 0.03 0.07 0.00 0.00 0.00 0.09 -0.04 0.11 34 1 -0.23 0.09 0.04 0.00 0.00 0.00 -0.29 0.10 0.06 35 8 0.12 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 36 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.00 -0.02 0.04 0.03 -0.03 0.10 0.00 0.01 -0.03 38 6 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 0.00 -0.01 39 6 -0.18 0.00 -0.08 0.00 0.00 0.00 0.02 -0.06 0.00 40 8 -0.03 -0.05 0.13 0.00 0.00 0.00 0.00 0.01 -0.01 41 1 -0.02 -0.01 0.01 -0.03 0.01 -0.06 0.02 0.00 0.01 42 6 -0.01 0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.01 43 6 0.00 0.00 0.01 -0.03 0.01 -0.07 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.03 -0.01 0.07 0.00 0.00 0.00 45 6 0.00 0.01 0.00 -0.03 0.01 -0.06 0.00 0.00 0.00 46 1 -0.01 -0.01 -0.01 0.22 -0.06 0.48 -0.01 0.00 -0.01 47 6 0.00 0.00 -0.01 0.03 -0.01 0.06 0.00 0.00 0.00 48 1 0.01 -0.01 0.05 -0.19 0.06 -0.43 0.00 0.00 0.00 49 6 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 50 1 -0.03 0.02 -0.08 0.17 -0.05 0.37 0.00 0.00 0.00 51 1 0.00 0.01 -0.03 -0.21 0.06 -0.46 0.01 0.00 0.02 52 1 -0.03 0.00 -0.05 -0.03 0.01 -0.07 0.01 0.00 0.01 53 1 -0.09 0.03 -0.19 -0.06 0.02 -0.14 0.00 0.00 0.02 58 59 60 A A A Frequencies -- 882.7564 910.2467 913.1199 Red. masses -- 2.5832 3.4438 2.9409 Frc consts -- 1.1860 1.6812 1.4447 IR Inten -- 23.6350 108.5612 63.0455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.02 0.13 0.03 -0.02 -0.06 0.02 0.07 2 8 0.08 0.09 -0.04 0.02 -0.01 0.00 -0.03 0.01 -0.01 3 6 -0.03 0.03 0.08 0.01 -0.02 -0.07 -0.02 -0.02 0.11 4 8 0.04 0.03 0.01 -0.07 0.15 -0.01 0.04 -0.10 0.01 5 6 0.02 -0.04 0.02 0.06 -0.06 0.11 -0.01 -0.04 0.07 6 8 -0.01 -0.04 0.05 0.01 -0.01 -0.01 0.03 -0.06 -0.03 7 6 -0.07 -0.01 -0.03 0.04 -0.01 0.05 0.06 0.04 0.11 8 8 0.04 0.03 0.15 -0.09 0.16 0.02 -0.10 0.12 -0.02 9 6 -0.01 0.06 -0.09 0.05 -0.12 -0.01 0.13 -0.02 -0.06 10 8 0.02 0.01 0.00 0.00 0.00 0.07 -0.10 -0.05 -0.09 11 6 -0.03 -0.02 0.03 0.00 -0.04 -0.06 0.00 0.04 0.04 12 6 -0.03 -0.04 -0.01 -0.03 -0.02 0.04 0.03 0.02 -0.03 13 6 -0.04 -0.07 -0.02 -0.09 -0.05 0.03 0.07 0.04 -0.02 14 6 0.02 0.02 -0.13 0.02 0.08 -0.07 0.01 0.04 -0.05 15 6 -0.02 -0.02 -0.05 -0.06 -0.06 -0.04 -0.02 -0.05 -0.02 16 6 0.00 0.02 -0.06 0.06 0.03 -0.01 0.03 0.02 0.01 17 1 -0.14 -0.36 0.01 0.28 0.21 0.15 -0.30 -0.20 -0.22 18 1 0.01 -0.04 -0.02 -0.11 -0.05 0.07 0.33 0.22 -0.08 19 1 0.07 -0.08 -0.06 -0.01 -0.03 0.21 -0.07 -0.10 0.13 20 1 -0.04 -0.07 0.01 -0.02 0.10 0.00 -0.04 0.21 0.30 21 1 0.25 -0.15 -0.19 -0.22 -0.10 0.02 0.02 0.14 0.00 22 1 -0.02 0.10 0.26 0.07 -0.13 -0.27 0.08 -0.14 -0.24 23 1 -0.05 0.07 0.14 -0.01 0.04 0.08 0.02 -0.04 -0.07 24 1 0.00 0.06 0.05 0.08 0.00 -0.10 -0.06 -0.01 0.07 25 1 0.05 -0.01 -0.08 0.10 -0.04 -0.19 -0.08 0.03 0.16 26 1 -0.09 0.15 -0.16 -0.07 0.07 -0.20 0.06 -0.06 0.15 27 1 0.17 -0.05 0.20 0.11 -0.03 0.03 -0.09 0.03 -0.04 28 1 0.03 0.11 -0.04 0.18 -0.07 0.16 -0.12 0.04 -0.10 29 1 -0.17 -0.19 0.01 -0.14 -0.15 0.00 -0.10 -0.08 -0.01 30 1 0.08 0.11 0.06 -0.02 0.00 0.01 -0.05 -0.03 0.00 31 1 -0.01 -0.01 0.07 -0.07 -0.09 0.02 0.00 0.02 0.01 32 1 0.21 -0.11 0.09 -0.10 -0.05 0.02 -0.15 0.00 -0.01 33 1 0.08 -0.03 0.13 0.31 -0.18 0.00 0.19 -0.12 -0.04 34 1 -0.35 0.12 0.07 -0.12 -0.05 -0.02 -0.02 -0.07 -0.04 35 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 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 0.02 0.00 0.00 0.02 -0.01 0.04 0.04 -0.01 0.05 38 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.02 0.04 0.01 -0.01 -0.12 -0.04 0.02 0.01 0.00 40 8 0.02 0.00 -0.03 0.01 0.03 0.00 0.01 0.01 -0.03 41 1 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -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 -0.01 0.00 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 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 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.04 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 0.02 -0.01 0.01 -0.04 0.02 0.00 0.04 51 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.03 52 1 0.01 0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 0.02 53 1 0.00 0.00 0.03 -0.02 0.01 -0.02 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 941.5589 944.1956 954.9734 Red. masses -- 1.4968 1.5488 2.8458 Frc consts -- 0.7818 0.8135 1.5291 IR Inten -- 9.2986 12.4720 116.1563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.01 0.01 0.01 -0.02 -0.01 -0.04 2 8 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 3 6 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.04 -0.03 4 8 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.04 -0.07 0.00 5 6 -0.01 0.00 0.00 0.01 -0.03 0.06 0.05 -0.04 0.21 6 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.06 7 6 0.00 0.01 0.01 0.01 0.02 0.01 0.01 0.00 -0.04 8 8 0.00 -0.01 0.00 -0.02 0.04 0.01 -0.02 0.04 -0.03 9 6 0.02 0.02 -0.02 0.01 0.00 -0.03 -0.07 0.02 -0.06 10 8 -0.02 -0.01 -0.02 0.00 -0.01 0.01 0.04 0.02 0.05 11 6 0.08 -0.06 -0.03 -0.02 0.01 0.00 0.03 -0.01 0.03 12 6 -0.10 0.07 0.01 0.02 -0.02 0.00 -0.01 0.03 -0.03 13 6 -0.01 0.01 0.09 0.00 0.00 -0.02 0.04 0.01 0.01 14 6 -0.02 -0.01 0.00 -0.08 -0.03 -0.03 0.02 -0.04 -0.01 15 6 0.00 0.03 0.00 -0.02 0.11 0.00 0.03 -0.02 0.01 16 6 0.01 -0.03 0.00 0.05 -0.11 0.00 -0.04 0.01 0.02 17 1 -0.05 -0.08 -0.03 -0.01 0.01 -0.01 0.06 0.08 0.06 18 1 0.08 0.02 0.00 0.03 0.04 0.00 -0.17 -0.10 0.01 19 1 0.00 0.02 -0.01 -0.05 -0.02 0.14 -0.23 -0.15 0.51 20 1 -0.01 0.02 0.06 -0.01 0.04 0.00 0.01 0.01 -0.21 21 1 0.04 0.02 -0.02 0.03 -0.08 -0.06 0.15 -0.28 -0.20 22 1 0.00 0.00 0.01 0.00 -0.01 0.02 -0.10 0.03 0.25 23 1 0.03 0.02 -0.36 -0.01 -0.01 0.09 0.00 0.02 -0.13 24 1 -0.17 0.13 0.26 0.05 -0.03 -0.07 -0.10 0.07 0.17 25 1 -0.02 -0.03 -0.35 0.01 0.01 0.09 -0.03 0.00 -0.09 26 1 -0.11 0.04 -0.40 0.03 -0.01 0.09 0.00 -0.02 0.00 27 1 -0.03 0.08 -0.36 0.01 -0.02 0.08 -0.07 0.04 -0.11 28 1 0.29 -0.20 0.29 -0.06 0.04 -0.06 -0.04 0.00 -0.03 29 1 0.07 0.03 0.01 0.30 0.07 0.06 -0.07 0.02 -0.02 30 1 0.08 0.04 0.00 0.39 0.19 0.01 -0.12 -0.05 -0.01 31 1 -0.03 -0.06 0.00 -0.19 -0.34 -0.01 0.11 0.16 0.00 32 1 0.10 0.01 -0.01 0.43 0.02 -0.04 -0.14 0.05 -0.03 33 1 -0.09 0.06 0.00 -0.31 0.20 0.03 -0.06 0.02 -0.06 34 1 0.08 0.01 0.01 0.32 0.04 0.03 0.04 -0.03 -0.02 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 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 0.02 -0.02 0.01 -0.01 -0.03 -0.02 -0.18 0.12 -0.09 40 8 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.03 41 1 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.01 -0.01 0.06 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 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 -0.01 0.00 0.00 0.01 0.00 -0.02 0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 53 1 0.02 -0.01 0.02 0.02 -0.01 0.02 -0.03 0.01 -0.07 64 65 66 A A A Frequencies -- 965.6672 971.4786 998.1319 Red. masses -- 1.3790 2.6706 1.9453 Frc consts -- 0.7576 1.4850 1.1419 IR Inten -- 2.2356 146.1651 14.8987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.07 0.01 -0.02 -0.04 2 8 0.00 0.00 0.00 -0.01 -0.03 0.03 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.06 -0.05 0.01 0.02 -0.04 4 8 -0.01 0.01 0.00 0.06 -0.04 0.03 0.00 -0.01 0.01 5 6 0.00 0.00 0.01 0.06 0.05 -0.09 -0.06 0.06 0.00 6 8 0.00 0.01 0.00 -0.02 -0.08 0.04 0.04 -0.02 -0.04 7 6 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 0.04 0.03 8 8 0.00 0.00 0.00 -0.03 0.06 0.05 -0.04 0.07 0.06 9 6 0.00 0.00 0.00 0.01 -0.10 0.09 0.04 -0.05 0.00 10 8 0.00 0.00 0.00 0.01 0.04 -0.02 -0.03 -0.02 0.01 11 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.01 0.00 -0.02 12 6 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 0.02 13 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.02 0.02 0.00 14 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.11 -0.04 15 6 0.00 0.00 0.00 -0.05 0.03 -0.03 0.10 -0.02 0.05 16 6 0.00 0.00 0.00 0.05 -0.01 -0.03 -0.06 -0.05 -0.07 17 1 0.00 0.01 0.00 0.07 0.11 0.06 0.10 0.07 0.07 18 1 0.00 0.00 0.00 -0.22 -0.14 0.02 -0.13 -0.10 0.02 19 1 0.00 0.01 0.02 0.16 -0.11 -0.29 -0.03 0.08 -0.04 20 1 0.00 0.00 -0.02 0.00 -0.08 -0.07 -0.05 0.13 0.17 21 1 0.01 -0.01 -0.01 -0.24 0.23 0.24 -0.11 -0.03 0.02 22 1 0.00 0.01 0.01 0.06 -0.09 -0.28 0.03 -0.08 -0.14 23 1 0.00 0.00 0.01 0.00 0.03 -0.15 0.00 0.00 0.06 24 1 0.01 0.00 -0.01 -0.14 0.10 0.23 0.05 -0.03 -0.08 25 1 0.00 0.00 0.00 -0.04 0.00 -0.13 0.03 0.00 0.02 26 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 27 1 0.00 0.00 0.01 -0.06 0.02 -0.04 0.00 0.00 -0.02 28 1 0.00 0.00 0.00 -0.10 0.06 -0.11 0.04 -0.03 0.05 29 1 0.01 0.01 0.00 0.07 -0.06 0.03 -0.02 0.17 -0.07 30 1 0.00 0.00 0.00 0.20 0.11 0.01 -0.27 -0.18 -0.05 31 1 0.00 -0.01 0.00 -0.16 -0.24 0.01 0.25 0.38 -0.05 32 1 -0.01 0.00 0.00 0.15 -0.05 0.02 0.39 -0.08 0.04 33 1 0.00 0.00 0.00 0.09 -0.04 0.05 -0.33 0.19 0.12 34 1 0.01 0.00 0.00 -0.06 0.03 0.02 -0.15 0.18 0.08 35 8 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 37 1 0.05 -0.04 0.15 -0.04 0.02 -0.07 -0.04 0.02 -0.09 38 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 39 6 0.00 -0.01 0.00 -0.07 0.17 0.00 0.04 0.05 0.04 40 8 0.00 0.00 0.00 -0.02 -0.04 0.05 0.00 0.00 -0.01 41 1 0.04 -0.02 0.11 0.01 -0.01 0.04 -0.03 0.02 -0.08 42 6 -0.03 0.01 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 43 6 0.04 -0.01 0.09 0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.04 -0.01 0.09 0.00 0.00 0.01 0.00 0.00 0.01 45 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.22 0.06 -0.49 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.24 0.07 -0.51 -0.03 0.01 -0.04 -0.02 0.01 -0.04 49 6 -0.04 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 -0.01 50 1 0.06 -0.01 0.13 0.00 0.00 0.00 -0.01 0.00 -0.02 51 1 0.04 -0.01 0.08 0.01 0.00 0.01 0.00 0.00 0.01 52 1 0.21 -0.06 0.47 0.01 -0.01 0.04 0.01 0.00 0.04 53 1 -0.04 0.01 -0.12 -0.07 0.03 -0.12 -0.01 0.01 0.03 67 68 69 A A A Frequencies -- 1005.6349 1010.5820 1012.9368 Red. masses -- 2.0953 1.4227 1.3647 Frc consts -- 1.2485 0.8560 0.8250 IR Inten -- 97.0095 8.0482 4.5208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.00 2 8 -0.02 -0.04 0.03 -0.01 0.01 0.00 0.01 0.02 -0.03 3 6 -0.03 -0.02 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 4 8 -0.04 0.12 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.03 5 6 -0.01 -0.01 0.01 0.03 -0.02 0.02 0.01 -0.01 0.00 6 8 0.01 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 9 6 0.01 0.01 0.00 -0.01 0.01 0.02 0.00 0.01 0.00 10 8 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.01 11 6 0.05 -0.06 0.10 0.03 0.05 -0.01 -0.08 -0.09 -0.01 12 6 0.02 0.00 -0.10 -0.02 -0.03 0.01 0.05 0.08 0.01 13 6 0.10 -0.11 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 14 6 0.00 -0.02 0.01 -0.01 0.03 0.00 -0.01 0.02 0.00 15 6 0.01 -0.01 0.04 -0.04 0.00 0.11 -0.02 0.00 0.04 16 6 -0.01 -0.01 -0.03 0.03 0.02 -0.08 0.02 0.01 -0.03 17 1 -0.06 0.09 -0.06 -0.05 -0.03 -0.04 -0.01 -0.07 0.01 18 1 0.01 0.12 -0.04 0.09 0.04 0.00 -0.02 0.01 -0.01 19 1 0.00 0.07 0.04 -0.01 -0.02 0.07 0.00 -0.02 0.02 20 1 -0.01 0.03 0.01 0.00 -0.02 -0.14 0.00 -0.01 -0.02 21 1 -0.01 -0.03 -0.02 0.01 0.06 0.04 0.02 0.02 0.00 22 1 0.02 0.03 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 23 1 -0.04 0.10 -0.17 0.06 -0.11 -0.15 -0.13 0.22 0.42 24 1 -0.25 0.23 0.48 -0.03 -0.09 -0.04 0.16 0.14 -0.06 25 1 -0.02 -0.02 -0.33 -0.11 0.03 0.20 0.27 -0.06 -0.36 26 1 0.03 0.00 0.16 -0.06 0.09 -0.12 0.15 -0.23 0.24 27 1 -0.07 0.00 0.09 0.11 -0.04 0.10 -0.26 0.10 -0.29 28 1 -0.29 0.18 -0.32 0.07 0.04 0.03 -0.06 -0.17 0.05 29 1 0.06 0.11 -0.02 0.33 0.36 -0.04 0.15 0.14 -0.01 30 1 -0.11 -0.11 -0.04 -0.17 -0.30 -0.15 -0.05 -0.12 -0.06 31 1 0.04 0.07 -0.05 -0.10 -0.12 -0.21 -0.06 -0.08 -0.09 32 1 0.11 -0.04 0.03 0.23 -0.15 0.10 0.07 -0.06 0.04 33 1 -0.03 0.02 0.05 0.16 -0.07 0.15 0.10 -0.04 0.06 34 1 -0.09 0.06 0.03 -0.35 0.12 0.06 -0.14 0.04 0.02 35 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.01 -0.03 0.04 -0.01 0.05 0.02 -0.01 0.06 38 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 39 6 0.03 -0.09 0.00 -0.04 -0.02 -0.03 -0.01 0.00 -0.01 40 8 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 41 1 -0.03 0.02 -0.11 0.05 -0.01 0.07 0.03 -0.01 0.06 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 1 -0.02 0.02 -0.04 0.00 -0.01 -0.01 0.01 0.00 0.03 47 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 -0.01 0.03 0.01 0.00 0.03 0.00 0.00 -0.01 49 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 50 1 0.02 -0.01 0.05 0.01 0.00 0.03 -0.01 0.00 -0.02 51 1 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 52 1 0.01 0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.01 53 1 0.02 0.00 0.07 -0.02 0.01 -0.03 0.00 0.00 -0.02 70 71 72 A A A Frequencies -- 1015.1014 1020.1815 1024.3119 Red. masses -- 1.4240 2.8989 1.5011 Frc consts -- 0.8645 1.7776 0.9280 IR Inten -- 4.9145 26.1285 71.2045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.03 0.01 18 1 0.00 -0.01 0.01 0.04 0.03 -0.01 -0.03 -0.01 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.03 -0.03 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.03 21 1 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 23 1 -0.01 0.01 0.05 -0.01 0.01 0.01 0.00 0.00 -0.02 24 1 0.03 0.00 -0.04 0.00 0.01 0.01 -0.02 0.01 0.04 25 1 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.01 26 1 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 27 1 -0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 28 1 0.02 -0.03 0.03 -0.01 0.00 -0.01 -0.02 0.01 -0.03 29 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 30 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.01 31 1 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.04 0.05 0.02 32 1 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.01 -0.01 33 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.06 0.03 -0.01 34 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.01 36 6 -0.01 -0.01 0.00 -0.01 -0.05 0.02 0.01 0.05 -0.01 37 1 -0.01 0.04 -0.12 -0.04 0.14 -0.43 0.11 -0.17 0.56 38 6 0.01 0.00 0.02 0.02 0.01 0.05 -0.04 -0.01 -0.08 39 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 40 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 -0.03 0.04 -0.16 -0.02 0.12 -0.41 0.15 -0.15 0.62 42 6 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 -0.03 0.03 43 6 0.07 -0.03 0.05 0.18 -0.11 -0.13 0.07 -0.04 -0.03 44 6 -0.04 0.05 -0.06 -0.01 0.21 0.08 -0.03 0.10 0.00 45 6 -0.04 0.01 -0.08 0.01 0.01 0.05 -0.02 0.05 -0.01 46 1 -0.15 0.01 -0.42 0.23 -0.23 0.05 0.05 -0.09 -0.02 47 6 0.04 -0.01 0.08 0.01 -0.02 -0.04 0.02 -0.02 -0.02 48 1 0.16 -0.01 0.39 -0.19 0.25 -0.14 0.00 0.09 0.12 49 6 -0.03 -0.02 0.01 -0.17 -0.12 0.04 -0.04 -0.06 0.04 50 1 0.20 -0.06 0.47 -0.16 0.03 -0.21 0.04 0.03 0.12 51 1 -0.20 0.05 -0.45 0.08 -0.06 0.15 0.03 -0.07 0.03 52 1 -0.03 -0.02 0.02 -0.14 -0.12 0.14 -0.11 -0.05 -0.14 53 1 -0.01 0.02 0.10 -0.19 0.12 0.05 0.12 -0.10 -0.17 73 74 75 A A A Frequencies -- 1039.2749 1040.2675 1042.5858 Red. masses -- 1.5266 1.9666 1.3459 Frc consts -- 0.9715 1.2539 0.8620 IR Inten -- 96.9740 215.0611 158.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.01 0.00 -0.06 0.00 0.01 0.00 2 8 0.00 0.01 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.00 3 6 0.01 -0.04 0.02 -0.02 0.07 -0.05 -0.02 0.02 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.04 0.01 0.00 -0.06 -0.02 0.01 -0.01 -0.01 0.01 6 8 -0.01 0.03 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 7 6 -0.02 -0.04 -0.02 0.03 0.07 0.04 -0.01 0.02 0.01 8 8 0.00 0.03 0.02 0.01 -0.06 -0.03 0.01 -0.02 0.00 9 6 0.00 -0.02 0.03 0.00 0.04 -0.06 0.02 0.01 -0.02 10 8 0.02 0.04 -0.03 -0.03 -0.06 0.05 -0.01 -0.02 0.02 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.03 0.00 -0.02 0.05 0.00 -0.01 0.00 0.00 15 6 0.02 -0.01 -0.02 -0.04 0.01 0.03 0.00 0.00 0.01 16 6 -0.02 -0.02 0.00 0.03 0.03 0.00 0.00 0.01 0.01 17 1 -0.08 -0.06 -0.05 0.12 0.10 0.08 -0.01 0.00 -0.01 18 1 0.11 0.08 -0.01 -0.18 -0.14 0.02 0.02 0.01 0.00 19 1 0.02 0.04 0.03 -0.04 -0.06 -0.04 0.01 0.02 0.00 20 1 0.00 -0.04 -0.18 0.01 0.08 0.33 -0.02 0.03 0.10 21 1 -0.04 0.12 0.09 0.06 -0.22 -0.16 0.00 -0.06 -0.05 22 1 0.04 0.03 -0.07 -0.07 -0.05 0.12 0.00 -0.01 0.01 23 1 -0.01 0.01 0.03 0.01 -0.01 -0.04 0.00 0.01 0.00 24 1 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 25 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.02 26 1 0.01 -0.02 0.01 -0.02 0.04 -0.03 -0.01 0.02 -0.01 27 1 -0.02 0.01 -0.03 0.04 -0.02 0.06 0.02 -0.01 0.02 28 1 0.00 -0.02 0.02 0.00 0.04 -0.02 0.00 0.02 -0.01 29 1 -0.09 -0.06 0.00 0.16 0.10 0.01 0.04 0.03 0.00 30 1 -0.02 0.03 0.03 0.04 -0.05 -0.05 0.01 -0.01 -0.01 31 1 0.07 0.09 0.04 -0.11 -0.16 -0.06 -0.01 -0.02 -0.01 32 1 0.04 0.01 -0.01 -0.09 -0.02 0.02 -0.02 0.01 0.00 33 1 -0.10 0.05 0.00 0.17 -0.09 0.00 0.03 -0.02 -0.01 34 1 0.03 0.02 0.01 -0.05 -0.03 -0.02 0.01 -0.01 -0.01 35 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 36 6 0.01 -0.02 0.02 -0.02 -0.01 -0.01 0.06 -0.01 0.09 37 1 -0.07 0.05 -0.19 0.08 0.01 -0.01 -0.28 0.11 -0.40 38 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.02 0.01 -0.07 39 6 -0.04 -0.04 -0.04 0.07 0.07 0.07 0.03 -0.01 0.01 40 8 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.03 41 1 0.01 0.01 -0.02 0.02 0.04 -0.09 0.09 -0.06 0.29 42 6 0.01 0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.01 43 6 0.00 0.00 0.02 0.02 0.00 0.02 -0.01 0.01 0.01 44 6 0.01 -0.02 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.02 45 6 -0.03 -0.01 -0.07 -0.02 -0.01 -0.05 0.00 -0.01 0.00 46 1 -0.07 0.03 -0.15 -0.05 0.05 -0.15 -0.01 0.01 0.00 47 6 -0.04 0.02 -0.06 -0.03 0.01 -0.05 0.00 0.00 0.02 48 1 -0.08 0.01 -0.18 -0.04 0.02 -0.14 0.04 -0.02 0.08 49 6 0.04 -0.01 0.09 0.02 -0.01 0.07 0.00 0.00 -0.01 50 1 0.18 -0.06 0.37 0.14 -0.06 0.30 0.01 -0.01 -0.03 51 1 0.18 -0.03 0.40 0.14 -0.01 0.30 -0.05 0.03 -0.09 52 1 -0.22 0.07 -0.49 -0.18 0.06 -0.36 0.04 -0.01 0.07 53 1 -0.12 0.05 -0.13 -0.02 0.03 0.12 -0.36 0.11 -0.66 76 77 78 A A A Frequencies -- 1051.0850 1068.3145 1074.4291 Red. masses -- 1.9493 1.5247 4.3067 Frc consts -- 1.2688 1.0253 2.9292 IR Inten -- 37.3508 16.5584 43.2616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.11 0.00 -0.02 2 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.05 -0.01 0.02 3 6 -0.02 0.01 -0.01 0.02 -0.02 0.02 0.14 0.02 0.06 4 8 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.05 0.04 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.20 0.07 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.12 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.07 -0.03 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 0.06 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.06 0.06 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.08 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.05 -0.01 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.08 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 17 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.14 -0.17 -0.01 18 1 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.01 -0.03 19 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.43 -0.01 0.27 20 1 0.00 0.00 0.01 0.00 0.01 0.02 0.26 -0.17 -0.35 21 1 0.00 -0.02 -0.01 0.01 0.01 0.00 0.11 0.01 0.05 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.19 -0.06 0.15 23 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.05 24 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.04 0.00 25 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.06 0.01 0.07 26 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.03 -0.06 0.02 27 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.07 28 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.07 0.04 29 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.07 0.08 -0.01 30 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.03 31 1 -0.01 -0.02 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.06 32 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.12 0.05 -0.03 33 1 0.03 -0.01 0.01 -0.01 0.01 0.00 0.06 -0.04 -0.08 34 1 -0.03 0.00 0.00 0.03 0.00 0.00 0.07 -0.07 -0.04 35 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.02 0.01 36 6 0.06 0.05 0.00 -0.05 -0.07 0.01 0.01 0.00 0.02 37 1 -0.43 0.00 -0.14 0.48 0.03 0.02 -0.07 0.03 -0.10 38 6 0.01 -0.05 0.02 0.00 0.08 -0.01 0.00 0.00 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.03 0.08 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 41 1 -0.29 -0.06 -0.16 0.37 0.12 0.08 0.01 -0.01 0.04 42 6 -0.03 -0.05 0.00 0.02 0.06 0.00 0.00 -0.01 0.00 43 6 -0.03 -0.04 0.01 0.02 -0.05 -0.02 0.00 0.00 0.00 44 6 -0.05 0.03 0.03 -0.03 -0.04 0.00 0.00 0.01 0.00 45 6 -0.06 0.16 0.04 -0.05 0.02 0.02 0.00 0.00 0.00 46 1 -0.17 -0.31 -0.01 -0.03 -0.20 0.01 0.01 0.00 0.01 47 6 0.09 -0.09 -0.06 0.05 -0.06 -0.03 0.00 0.00 0.00 48 1 -0.25 0.01 0.06 -0.25 -0.09 0.13 0.01 0.01 0.00 49 6 0.10 0.05 -0.03 0.06 0.08 -0.02 0.00 0.00 0.00 50 1 -0.23 0.14 0.17 -0.35 -0.03 0.14 -0.01 0.00 0.00 51 1 0.00 -0.40 0.00 -0.01 -0.21 -0.04 0.00 -0.01 0.00 52 1 0.13 0.00 -0.11 0.01 0.17 0.03 0.00 -0.01 0.00 53 1 0.28 -0.17 -0.08 -0.38 0.25 0.07 -0.05 0.01 -0.12 79 80 81 A A A Frequencies -- 1092.7251 1121.0085 1123.3598 Red. masses -- 3.4144 5.6436 1.5513 Frc consts -- 2.4021 4.1786 1.1534 IR Inten -- 130.6718 137.6562 25.3101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.15 -0.26 0.29 -0.13 -0.02 0.03 -0.01 2 8 0.02 0.03 0.04 0.28 -0.20 0.11 0.02 -0.02 0.01 3 6 0.18 -0.17 0.25 0.00 0.06 -0.04 0.00 0.00 0.00 4 8 -0.09 0.07 -0.05 0.06 -0.03 0.02 0.01 0.00 0.00 5 6 0.07 0.03 -0.01 0.05 -0.11 -0.01 0.01 -0.01 0.00 6 8 -0.01 0.00 0.00 -0.03 0.08 -0.01 0.00 0.01 0.00 7 6 -0.04 0.01 0.06 -0.02 0.05 0.00 0.00 0.00 0.00 8 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.02 0.02 -0.06 0.00 -0.03 0.02 0.00 0.00 0.00 10 8 -0.05 -0.02 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.02 0.04 -0.01 -0.03 0.05 -0.03 0.00 0.00 0.00 12 6 0.02 0.04 0.02 -0.05 0.04 0.03 0.00 0.00 0.00 13 6 -0.03 -0.08 -0.02 -0.07 -0.07 0.02 -0.01 -0.01 0.00 14 6 0.00 0.01 -0.01 0.00 -0.01 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 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 17 1 0.28 0.19 0.24 -0.28 -0.09 -0.10 -0.02 -0.01 0.00 18 1 -0.45 0.04 -0.03 -0.05 0.22 -0.15 -0.01 0.02 -0.01 19 1 0.14 -0.01 -0.12 0.04 -0.10 0.00 0.01 -0.02 0.00 20 1 -0.07 0.06 0.23 -0.03 0.07 0.06 0.00 0.00 0.01 21 1 0.20 0.12 -0.04 -0.12 -0.05 0.03 0.00 0.00 0.00 22 1 0.04 0.06 0.04 -0.01 -0.06 -0.06 0.00 0.00 0.00 23 1 0.05 -0.10 -0.08 0.03 -0.09 0.08 0.00 -0.01 0.01 24 1 -0.04 -0.09 -0.03 0.08 -0.14 -0.21 0.01 -0.01 -0.02 25 1 -0.09 0.02 0.20 -0.02 0.02 0.19 0.00 0.00 0.02 26 1 0.07 -0.13 0.07 -0.04 -0.03 -0.16 0.00 0.00 -0.01 27 1 -0.12 0.05 -0.15 -0.06 0.05 -0.18 -0.01 0.00 -0.02 28 1 -0.02 -0.13 0.06 0.10 -0.14 0.16 0.01 -0.01 0.01 29 1 0.04 0.04 0.00 -0.05 -0.07 0.01 -0.01 0.00 0.00 30 1 -0.01 -0.03 -0.02 0.00 0.04 0.03 -0.01 0.00 0.00 31 1 -0.01 -0.01 -0.02 0.02 0.03 0.05 0.00 0.01 0.00 32 1 -0.02 0.01 0.00 0.09 -0.04 0.02 0.02 0.00 0.00 33 1 0.02 -0.01 -0.01 -0.02 0.02 0.06 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 -0.06 0.05 0.03 -0.01 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 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.04 0.02 -0.01 37 1 -0.16 0.04 -0.15 0.13 -0.02 0.11 -0.10 -0.01 -0.01 38 6 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 39 6 -0.06 0.08 -0.04 -0.02 -0.04 -0.02 0.00 0.00 0.00 40 8 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 1 -0.10 -0.02 -0.04 0.09 0.02 0.02 -0.09 -0.03 0.00 42 6 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.07 0.00 0.03 43 6 -0.01 0.00 0.01 -0.03 -0.01 0.00 0.09 0.03 -0.04 44 6 0.00 0.01 0.00 0.02 0.03 0.00 -0.05 -0.08 0.01 45 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 0.00 46 1 -0.03 0.00 -0.03 -0.07 -0.17 0.07 0.28 0.46 -0.06 47 6 0.00 0.01 0.00 -0.03 0.00 0.01 0.09 -0.01 -0.04 48 1 0.03 0.02 -0.02 0.10 0.04 -0.04 -0.36 -0.14 0.14 49 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.05 0.05 0.03 50 1 0.05 0.01 0.00 0.05 0.02 -0.04 -0.19 -0.08 0.07 51 1 -0.01 0.00 0.01 -0.06 -0.06 0.02 0.19 0.23 -0.06 52 1 0.02 -0.04 -0.02 0.08 -0.11 -0.05 -0.29 0.40 0.18 53 1 0.03 -0.04 -0.11 -0.06 0.05 0.07 0.17 -0.12 -0.09 82 83 84 A A A Frequencies -- 1146.8582 1152.0076 1161.9855 Red. masses -- 3.5223 3.1388 2.5129 Frc consts -- 2.7296 2.4543 1.9990 IR Inten -- 187.0733 57.6177 79.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.03 -0.04 -0.06 0.09 -0.04 0.05 0.05 2 8 -0.04 0.02 -0.02 -0.03 0.05 -0.04 0.03 -0.02 0.00 3 6 0.02 0.06 -0.01 0.17 0.04 -0.07 0.01 -0.05 -0.06 4 8 0.00 -0.01 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 5 6 0.12 -0.18 -0.13 0.01 -0.05 0.05 0.03 0.16 0.01 6 8 -0.08 0.17 0.03 0.01 -0.01 -0.04 0.02 -0.06 0.02 7 6 0.13 -0.08 0.14 -0.08 0.20 0.02 -0.03 0.01 0.11 8 8 -0.10 0.08 -0.05 0.06 -0.06 -0.01 0.01 -0.03 0.02 9 6 -0.14 -0.01 -0.05 -0.06 -0.17 0.03 -0.05 -0.04 -0.07 10 8 0.08 0.02 0.01 0.05 0.07 -0.04 0.04 0.04 0.02 11 6 0.01 0.00 0.01 0.03 0.02 0.01 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.04 0.03 0.00 -0.01 -0.01 0.00 13 6 0.00 0.00 -0.01 -0.05 -0.07 -0.02 0.01 0.02 0.01 14 6 -0.03 0.00 0.01 -0.01 -0.01 0.09 -0.01 0.04 -0.16 15 6 0.03 -0.03 0.02 -0.01 0.01 -0.03 0.00 -0.01 0.07 16 6 0.01 -0.04 0.00 0.01 0.02 -0.04 0.00 -0.01 0.08 17 1 0.00 -0.10 0.01 -0.20 -0.27 -0.10 -0.17 0.03 -0.13 18 1 0.02 -0.09 0.03 0.18 -0.18 0.04 0.19 0.05 -0.02 19 1 0.19 -0.24 -0.25 0.05 -0.08 -0.02 0.34 0.20 -0.36 20 1 0.11 -0.13 0.49 -0.11 0.25 0.25 -0.04 0.02 0.25 21 1 0.22 -0.14 -0.13 -0.35 -0.34 -0.01 0.04 -0.24 -0.16 22 1 -0.25 -0.20 0.22 0.00 -0.10 -0.19 -0.07 -0.07 0.06 23 1 0.01 -0.01 -0.04 0.04 -0.06 -0.12 -0.02 0.02 0.05 24 1 -0.03 0.00 0.03 -0.09 -0.05 0.06 0.03 0.01 -0.02 25 1 -0.02 0.00 0.00 -0.10 0.02 0.06 0.04 -0.01 -0.04 26 1 0.02 -0.02 0.04 0.08 -0.11 0.12 -0.03 0.04 -0.05 27 1 -0.02 0.00 0.00 -0.10 0.03 -0.07 0.03 -0.01 0.02 28 1 -0.02 0.00 -0.01 -0.07 -0.08 0.00 0.02 0.02 0.00 29 1 -0.06 0.04 -0.03 0.00 -0.09 0.02 0.10 0.21 -0.04 30 1 -0.12 -0.06 0.01 0.08 0.09 0.03 -0.11 -0.19 -0.08 31 1 0.11 0.17 0.00 -0.03 -0.05 0.08 0.02 0.05 -0.16 32 1 0.13 -0.01 -0.01 0.06 -0.07 0.05 -0.16 0.13 -0.08 33 1 -0.09 0.05 0.02 0.08 -0.03 0.09 -0.05 0.00 -0.17 34 1 0.10 0.02 0.01 -0.16 0.06 0.02 0.26 -0.13 -0.05 35 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 39 6 0.01 0.03 0.02 -0.01 0.02 -0.02 -0.07 -0.06 -0.09 40 8 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.06 41 1 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.01 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 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 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.02 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 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 53 1 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.04 85 86 87 A A A Frequencies -- 1187.8749 1189.9828 1203.6187 Red. masses -- 1.1209 2.9012 2.6191 Frc consts -- 0.9319 2.4205 2.2355 IR Inten -- 3.1234 79.5284 10.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05 0.01 0.04 2 8 0.00 0.00 0.00 0.00 0.04 -0.03 0.03 -0.01 -0.02 3 6 0.00 0.00 0.00 0.07 0.12 -0.11 0.10 -0.02 -0.07 4 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.13 -0.04 6 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.06 -0.01 7 6 0.00 0.00 0.00 0.01 -0.08 -0.02 0.03 -0.10 0.07 8 8 0.00 0.00 0.00 -0.01 0.02 0.02 -0.04 0.03 -0.05 9 6 0.00 0.00 0.00 0.09 0.11 0.01 0.00 0.07 -0.05 10 8 0.00 0.00 0.00 -0.08 -0.09 0.09 -0.02 -0.04 0.07 11 6 0.00 0.00 0.00 0.07 0.06 0.01 -0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.08 0.07 0.00 -0.01 -0.02 0.00 13 6 0.00 0.00 0.00 -0.15 -0.15 0.00 0.01 0.03 0.00 14 6 0.00 0.00 0.00 0.02 0.01 -0.07 -0.05 -0.06 0.17 15 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 0.03 -0.08 16 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.03 0.03 -0.09 17 1 0.00 0.00 0.00 -0.06 -0.34 0.01 -0.17 0.14 -0.15 18 1 0.00 0.00 0.00 0.06 -0.26 0.06 0.17 -0.14 0.01 19 1 0.00 0.00 0.00 0.06 0.00 -0.09 0.00 0.40 0.12 20 1 0.00 0.00 0.00 0.02 -0.08 -0.23 0.05 -0.16 0.19 21 1 0.00 0.00 0.00 0.07 0.15 0.03 0.23 0.07 -0.07 22 1 0.00 0.00 0.00 0.03 0.01 0.05 -0.11 -0.10 0.13 23 1 0.00 0.00 0.00 0.10 -0.15 -0.26 -0.02 0.04 0.02 24 1 0.00 0.00 0.00 -0.15 -0.16 0.04 0.01 0.03 0.02 25 1 0.00 0.00 0.00 -0.21 0.05 0.16 0.03 -0.01 -0.07 26 1 0.00 0.00 0.00 0.16 -0.22 0.23 -0.02 0.04 -0.02 27 1 0.00 0.00 0.00 -0.25 0.08 -0.14 0.04 -0.02 0.06 28 1 0.00 0.00 0.00 -0.16 -0.17 -0.02 0.01 0.04 -0.01 29 1 0.00 0.00 0.00 0.02 0.06 -0.01 -0.07 -0.18 0.03 30 1 0.00 0.00 0.00 -0.05 -0.08 -0.03 0.15 0.23 0.10 31 1 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 0.19 32 1 0.00 0.00 0.00 -0.05 0.06 -0.04 0.12 -0.18 0.11 33 1 0.00 0.00 0.00 -0.06 0.02 -0.07 0.16 -0.06 0.19 34 1 0.00 0.00 0.00 0.11 -0.04 -0.01 -0.30 0.09 0.02 35 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 38 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 -0.04 -0.04 -0.03 0.00 -0.06 40 8 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 -0.01 0.05 41 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.07 0.16 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 47 6 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.14 -0.02 0.06 0.01 0.00 -0.01 -0.01 0.00 0.00 49 6 0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.44 -0.07 0.19 -0.01 0.00 0.00 0.01 0.00 -0.01 51 1 0.18 0.45 -0.03 -0.01 -0.03 0.00 0.01 0.01 0.00 52 1 0.36 -0.53 -0.23 -0.01 0.01 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.02 88 89 90 A A A Frequencies -- 1205.6413 1215.0422 1243.6897 Red. masses -- 1.1389 2.5699 2.8238 Frc consts -- 0.9754 2.2354 2.5734 IR Inten -- 39.7919 161.5521 170.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.01 0.05 -0.01 0.01 -0.03 2 8 0.00 0.00 0.00 0.03 -0.02 -0.03 0.04 -0.01 -0.01 3 6 0.00 0.00 0.00 0.20 -0.04 -0.06 0.05 -0.01 0.03 4 8 0.00 0.00 0.00 -0.08 0.02 -0.01 -0.01 -0.04 -0.03 5 6 0.00 0.00 0.00 0.00 -0.09 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.03 0.04 0.01 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.06 0.04 0.03 -0.01 -0.01 0.00 10 8 0.00 0.00 0.00 -0.07 -0.04 0.04 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 -0.03 -0.05 0.01 0.04 -0.05 -0.05 12 6 0.00 0.00 0.00 -0.03 -0.05 0.01 0.07 -0.07 -0.10 13 6 0.01 0.00 0.00 0.06 0.09 -0.02 -0.17 0.16 0.26 14 6 0.00 0.00 0.00 0.05 0.04 -0.06 0.02 0.05 0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.01 -0.02 0.00 17 1 -0.01 0.01 -0.01 -0.25 0.40 -0.26 0.07 -0.22 0.12 18 1 0.01 0.00 0.00 0.21 -0.33 0.03 -0.06 0.13 -0.03 19 1 0.00 -0.01 0.00 -0.06 -0.38 -0.05 -0.01 -0.02 0.01 20 1 0.00 0.00 0.00 0.00 0.02 -0.18 0.00 0.01 -0.02 21 1 0.00 0.00 0.00 -0.03 0.08 0.06 0.04 0.05 0.02 22 1 0.00 0.00 0.00 0.07 0.07 -0.03 -0.02 -0.05 -0.02 23 1 0.00 0.00 0.01 -0.06 0.11 0.11 0.02 -0.02 -0.27 24 1 0.00 0.00 0.00 0.05 0.11 0.04 0.10 -0.04 -0.11 25 1 0.01 0.00 0.00 0.09 -0.03 -0.14 0.07 -0.03 -0.32 26 1 -0.01 0.01 -0.01 -0.07 0.11 -0.08 0.00 0.22 0.27 27 1 0.01 0.00 0.00 0.15 -0.06 0.12 -0.16 -0.06 0.30 28 1 0.01 0.00 0.00 0.08 0.10 0.00 -0.28 0.25 -0.36 29 1 0.00 0.00 0.00 0.01 0.05 -0.01 -0.04 -0.03 0.00 30 1 0.00 0.00 0.00 -0.07 -0.10 -0.05 -0.04 -0.02 0.00 31 1 0.00 0.00 0.00 -0.02 -0.03 -0.08 -0.01 -0.02 0.00 32 1 0.00 0.00 0.00 -0.02 0.08 -0.06 0.05 0.02 -0.02 33 1 0.00 0.00 0.00 -0.11 0.05 -0.07 -0.07 0.04 0.02 34 1 0.01 0.00 0.00 0.12 -0.01 0.00 0.03 0.05 0.02 35 8 0.00 0.00 0.00 -0.02 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 0.02 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.01 38 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.03 0.10 0.01 -0.01 -0.01 -0.01 40 8 0.00 0.00 0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 41 1 0.08 0.04 -0.02 -0.04 -0.01 0.01 -0.03 -0.02 0.01 42 6 -0.04 -0.03 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 43 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 6 0.05 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 46 1 0.20 0.47 -0.03 0.00 -0.02 0.01 0.01 0.01 0.00 47 6 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.51 0.08 -0.22 -0.02 0.00 0.01 -0.02 0.00 0.01 49 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.39 -0.04 0.17 0.02 0.00 -0.01 -0.03 -0.01 0.01 51 1 -0.17 -0.43 0.02 0.00 0.01 0.00 -0.02 -0.03 0.00 52 1 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 53 1 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 91 92 93 A A A Frequencies -- 1248.1755 1253.1452 1258.9189 Red. masses -- 2.6876 2.6446 1.8416 Frc consts -- 2.4669 2.4469 1.7197 IR Inten -- 45.9741 204.7358 90.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.05 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.02 -0.06 3 6 0.00 0.02 0.00 0.01 0.00 0.00 -0.12 -0.12 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 5 6 0.00 0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 6 8 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 -0.01 -0.02 8 8 -0.02 -0.03 -0.03 0.02 0.03 0.03 -0.01 0.00 -0.01 9 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 10 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.03 -0.02 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 12 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.03 0.03 -0.02 13 6 0.03 -0.02 -0.05 -0.01 0.01 0.02 -0.06 -0.08 0.08 14 6 0.12 0.20 0.07 -0.11 -0.20 -0.06 0.01 0.02 0.01 15 6 -0.02 -0.04 -0.02 0.01 0.04 0.02 0.00 0.00 0.00 16 6 -0.05 -0.08 -0.03 0.05 0.08 0.02 0.00 -0.01 0.00 17 1 0.02 -0.06 0.03 -0.01 0.02 -0.01 -0.10 0.58 -0.22 18 1 -0.03 0.09 -0.02 0.01 -0.03 0.00 0.24 -0.53 0.11 19 1 -0.04 0.03 0.06 0.05 0.00 -0.06 -0.09 0.00 0.10 20 1 0.03 -0.06 0.03 -0.03 0.06 -0.02 0.01 -0.04 0.15 21 1 0.04 0.01 -0.01 -0.04 -0.01 0.02 -0.05 -0.11 -0.04 22 1 -0.04 -0.06 0.01 0.04 0.06 -0.01 0.05 0.13 0.02 23 1 -0.01 0.01 0.05 0.00 0.00 -0.01 0.05 -0.10 -0.06 24 1 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 -0.11 -0.09 25 1 -0.01 0.00 0.05 0.01 0.00 -0.02 -0.02 0.02 0.06 26 1 0.00 -0.03 -0.04 0.00 0.02 0.01 0.04 -0.03 0.04 27 1 0.04 0.01 -0.04 -0.01 0.00 0.02 -0.15 0.04 -0.07 28 1 0.06 -0.04 0.06 -0.02 0.02 -0.02 -0.14 -0.04 -0.07 29 1 -0.18 -0.14 0.00 0.18 0.13 0.00 -0.02 -0.02 0.00 30 1 -0.16 -0.07 -0.01 0.17 0.08 0.01 -0.01 -0.01 0.00 31 1 -0.06 -0.11 0.03 0.05 0.10 -0.02 -0.01 -0.01 0.01 32 1 0.22 0.07 -0.09 -0.22 -0.08 0.09 0.03 0.01 -0.01 33 1 -0.29 0.15 0.08 0.29 -0.15 -0.08 -0.03 0.02 0.01 34 1 0.06 0.21 0.11 -0.11 -0.21 -0.11 0.00 0.03 0.01 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 36 6 -0.05 0.01 0.02 -0.05 0.02 0.01 0.00 0.00 0.00 37 1 -0.16 -0.03 0.09 -0.15 -0.03 0.10 0.01 0.00 0.00 38 6 0.02 -0.09 -0.02 0.01 -0.09 -0.01 0.00 0.00 0.00 39 6 0.01 -0.02 -0.01 0.00 0.01 0.01 0.02 0.06 0.04 40 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 41 1 -0.29 -0.19 0.10 -0.32 -0.19 0.07 -0.05 -0.02 0.02 42 6 0.18 0.07 -0.07 0.19 0.07 -0.07 0.01 0.00 -0.01 43 6 0.03 0.07 0.00 0.03 0.07 0.00 0.00 0.01 0.00 44 6 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 45 6 -0.03 -0.06 0.01 -0.03 -0.06 0.01 0.00 0.00 0.00 46 1 0.04 0.09 -0.01 0.05 0.10 0.00 0.01 0.01 0.01 47 6 -0.05 0.01 0.03 -0.05 0.02 0.03 0.00 0.00 0.00 48 1 -0.26 -0.01 0.12 -0.28 -0.01 0.12 -0.02 0.00 0.01 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 -0.23 -0.10 0.09 -0.22 -0.10 0.09 -0.02 -0.01 0.00 51 1 -0.18 -0.27 0.05 -0.18 -0.29 0.05 -0.02 -0.03 0.00 52 1 -0.04 0.06 0.03 -0.05 0.06 0.03 0.00 0.01 0.00 53 1 -0.09 0.05 0.06 -0.02 0.01 0.12 0.00 0.00 -0.01 94 95 96 A A A Frequencies -- 1282.9994 1285.4425 1308.1043 Red. masses -- 2.4399 2.2666 1.6663 Frc consts -- 2.3663 2.2067 1.6799 IR Inten -- 320.6678 52.8133 19.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 2 8 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.02 0.01 -0.02 3 6 0.01 -0.09 -0.09 -0.02 0.08 0.09 0.00 0.06 0.02 4 8 -0.01 0.03 0.00 0.02 -0.03 0.00 -0.02 0.00 -0.02 5 6 -0.02 0.00 0.03 -0.03 0.00 0.03 -0.03 0.00 0.04 6 8 -0.02 0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.02 7 6 0.04 -0.03 -0.03 0.01 0.03 0.02 -0.02 0.04 0.05 8 8 -0.05 0.03 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 9 6 0.00 0.03 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.05 10 8 -0.01 0.00 0.01 0.02 0.00 -0.02 0.02 -0.01 0.03 11 6 -0.03 0.03 -0.03 0.03 -0.03 0.03 -0.04 0.03 -0.04 12 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.01 -0.01 13 6 0.09 -0.08 0.11 -0.08 0.07 -0.09 0.12 -0.07 0.11 14 6 0.21 -0.11 0.00 0.19 -0.10 0.01 -0.02 0.01 0.02 15 6 -0.07 0.05 0.00 -0.06 0.04 0.00 0.01 0.00 -0.01 16 6 -0.04 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 -0.01 17 1 -0.01 -0.26 0.05 0.00 0.26 -0.06 -0.04 0.06 -0.04 18 1 0.00 0.42 -0.08 0.01 -0.40 0.08 -0.02 -0.20 0.05 19 1 0.12 0.00 -0.15 0.23 0.14 -0.22 0.11 -0.17 -0.22 20 1 0.02 -0.02 0.21 -0.03 0.14 -0.04 -0.03 0.16 -0.37 21 1 -0.09 -0.19 -0.05 0.14 0.18 0.04 0.26 0.39 0.07 22 1 0.02 0.08 0.02 -0.11 -0.20 -0.03 -0.19 -0.36 -0.03 23 1 0.03 -0.11 0.07 -0.03 0.10 -0.07 0.03 -0.14 0.10 24 1 0.08 -0.07 -0.17 -0.07 0.06 0.15 0.08 -0.05 -0.16 25 1 0.10 0.01 0.08 -0.10 -0.01 -0.08 0.15 0.00 0.10 26 1 -0.04 0.06 -0.13 0.03 -0.05 0.12 -0.06 0.09 -0.19 27 1 -0.08 0.03 -0.14 0.07 -0.02 0.13 -0.08 0.02 -0.18 28 1 -0.10 0.06 -0.08 0.09 -0.06 0.07 -0.11 0.10 -0.10 29 1 0.16 -0.10 0.10 0.15 -0.10 0.10 -0.01 -0.01 -0.01 30 1 0.17 -0.05 -0.11 0.15 -0.05 -0.10 -0.02 0.02 0.02 31 1 -0.17 -0.23 -0.01 -0.16 -0.21 -0.01 0.01 0.01 0.03 32 1 -0.21 0.04 -0.04 -0.20 0.04 -0.04 0.03 -0.02 0.01 33 1 -0.17 0.12 -0.03 -0.16 0.11 -0.02 0.03 -0.02 0.02 34 1 -0.22 0.04 0.04 -0.21 0.03 0.04 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 36 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.01 37 1 -0.06 -0.01 0.02 0.01 -0.01 0.00 0.08 0.01 -0.04 38 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 39 6 0.01 0.07 0.01 -0.05 -0.08 0.00 -0.01 -0.04 0.01 40 8 0.00 -0.01 0.02 0.01 0.02 -0.04 0.00 0.01 -0.02 41 1 0.06 0.01 -0.02 -0.02 0.00 0.01 -0.12 -0.01 0.04 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 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 0.01 0.01 0.00 0.01 0.02 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 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 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 51 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 53 1 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 97 98 99 A A A Frequencies -- 1313.4249 1325.6698 1331.5867 Red. masses -- 1.5017 1.8161 1.7953 Frc consts -- 1.5263 1.8804 1.8756 IR Inten -- 25.7249 29.7719 6.1654 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 -0.02 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 3 6 -0.01 0.00 0.01 -0.01 0.04 0.01 0.06 0.13 0.08 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 5 6 0.00 0.00 0.01 0.09 0.02 -0.16 0.01 -0.04 -0.01 6 8 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 0.02 7 6 0.00 0.01 0.01 -0.08 0.01 0.07 0.02 -0.01 -0.07 8 8 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 9 6 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 0.01 0.01 0.06 10 8 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 -0.04 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 0.00 -0.01 0.01 0.02 -0.01 0.02 0.09 -0.01 0.06 14 6 -0.01 0.00 0.00 0.06 -0.04 -0.05 0.00 0.02 -0.02 15 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 17 1 0.00 0.07 -0.02 0.00 -0.02 0.01 -0.03 -0.06 -0.02 18 1 0.01 -0.05 0.01 -0.02 -0.08 0.02 -0.11 -0.42 0.10 19 1 0.00 -0.09 -0.04 -0.54 0.02 0.63 0.11 0.54 0.14 20 1 -0.01 0.05 -0.08 -0.21 0.28 0.02 0.06 -0.16 0.33 21 1 0.06 0.09 0.02 0.05 0.14 0.02 -0.18 -0.20 0.00 22 1 -0.02 -0.04 0.00 -0.02 -0.04 0.06 0.14 0.24 0.00 23 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.07 0.07 24 1 0.00 0.00 -0.01 0.01 0.00 -0.02 0.06 0.02 -0.08 25 1 0.01 0.00 0.01 0.03 0.00 0.01 0.13 -0.01 0.05 26 1 0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.05 0.09 -0.13 27 1 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 -0.11 28 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.05 0.11 -0.07 29 1 0.00 0.00 0.00 0.09 0.00 0.03 -0.02 0.02 -0.01 30 1 -0.01 0.00 0.01 0.07 -0.06 -0.06 -0.01 -0.02 0.00 31 1 0.01 0.01 0.00 -0.04 -0.03 -0.05 0.00 0.01 -0.03 32 1 -0.02 -0.02 0.01 -0.12 0.05 -0.04 0.00 0.03 -0.02 33 1 0.00 0.00 0.03 -0.08 0.05 -0.08 -0.02 0.00 -0.02 34 1 0.03 0.01 0.00 -0.07 -0.03 0.01 0.03 0.00 0.00 35 8 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 36 6 -0.07 0.10 0.05 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.50 -0.03 0.18 0.00 0.00 0.01 -0.04 0.00 0.01 38 6 0.05 -0.11 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.06 -0.01 -0.03 -0.06 -0.06 -0.02 40 8 0.00 0.00 0.01 -0.02 -0.02 0.04 0.01 0.01 -0.02 41 1 0.68 0.05 -0.26 -0.01 0.00 0.00 0.03 0.00 -0.02 42 6 -0.03 0.07 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 43 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 45 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 46 1 -0.05 -0.15 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 47 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 0.09 -0.01 -0.04 -0.01 0.00 0.00 0.03 0.00 -0.01 49 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.15 -0.04 0.06 0.01 0.00 0.00 -0.04 -0.01 0.02 51 1 0.05 0.12 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 52 1 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.04 0.07 0.08 0.00 0.00 0.01 0.01 0.00 0.01 100 101 102 A A A Frequencies -- 1350.7389 1358.4697 1361.6438 Red. masses -- 3.1493 1.4070 1.5894 Frc consts -- 3.3854 1.5298 1.7362 IR Inten -- 91.9558 11.4898 18.2592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.02 0.00 0.04 0.04 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 0.07 -0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.02 -0.04 0.12 0.00 0.00 -0.01 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 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.03 0.01 -0.03 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 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 18 1 0.01 0.06 -0.01 -0.05 -0.18 0.04 0.00 -0.02 0.00 19 1 -0.02 -0.02 0.01 -0.05 -0.44 -0.19 0.00 0.00 0.00 20 1 -0.02 0.04 -0.06 0.00 0.08 -0.36 0.01 -0.03 0.05 21 1 0.00 -0.02 -0.01 -0.18 -0.42 -0.15 0.01 0.03 0.01 22 1 0.00 0.00 0.01 0.26 0.48 0.10 -0.02 -0.03 -0.01 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 0.01 0.02 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 26 1 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.01 -0.04 0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 -0.01 -0.02 0.05 0.00 0.00 0.00 32 1 0.02 0.01 0.00 -0.01 -0.03 0.01 -0.01 0.00 0.00 33 1 0.00 0.00 -0.03 -0.01 0.02 0.04 0.00 0.00 0.01 34 1 -0.04 -0.01 0.00 -0.05 0.02 0.01 0.01 0.00 0.00 35 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.06 -0.02 -0.04 0.00 0.00 0.00 -0.03 0.01 0.02 37 1 0.14 -0.01 -0.05 0.01 0.00 0.00 -0.05 0.01 0.02 38 6 -0.07 -0.04 0.03 0.00 0.00 0.00 0.03 0.01 -0.01 39 6 0.00 0.01 0.01 0.02 -0.05 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 41 1 -0.52 -0.16 0.18 0.00 0.00 0.00 0.16 0.04 -0.05 42 6 -0.07 0.24 0.06 0.00 -0.01 0.00 0.00 -0.04 -0.01 43 6 -0.03 -0.09 0.00 0.00 0.00 0.00 -0.07 -0.12 0.02 44 6 0.14 0.01 -0.06 0.00 0.00 0.00 0.10 0.04 -0.04 45 6 0.16 -0.01 -0.07 0.00 0.00 0.00 0.03 0.03 -0.01 46 1 -0.10 -0.25 0.01 0.01 0.03 0.00 0.20 0.52 -0.02 47 6 -0.07 -0.16 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 48 1 0.11 0.01 -0.06 -0.03 0.00 0.01 -0.51 -0.06 0.22 49 6 -0.08 0.10 0.05 0.00 0.00 0.00 -0.06 0.10 0.04 50 1 -0.44 -0.11 0.19 0.02 0.01 -0.01 0.29 0.07 -0.12 51 1 0.09 0.23 -0.01 -0.01 -0.02 0.00 -0.09 -0.20 0.01 52 1 0.05 -0.09 -0.03 0.01 -0.01 -0.01 0.20 -0.28 -0.13 53 1 0.14 -0.09 -0.06 -0.01 0.01 -0.01 -0.03 0.01 0.01 103 104 105 A A A Frequencies -- 1382.8454 1395.9290 1406.0779 Red. masses -- 1.5110 1.5728 1.4356 Frc consts -- 1.7024 1.8057 1.6722 IR Inten -- 23.2765 5.6753 44.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.05 -0.16 0.01 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 3 6 0.02 -0.04 -0.04 0.00 0.11 0.01 0.00 -0.01 -0.01 4 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.04 -0.09 -0.05 -0.01 -0.02 0.00 0.00 -0.03 -0.01 6 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.02 -0.04 0.09 0.00 0.00 0.02 -0.02 0.05 0.04 8 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 0.00 -0.01 13 6 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.01 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.09 0.07 0.01 16 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.11 -0.03 0.01 17 1 -0.02 -0.04 -0.01 0.05 0.69 -0.02 -0.01 -0.03 0.00 18 1 0.01 0.07 -0.01 0.10 0.54 -0.18 0.00 -0.01 0.00 19 1 0.16 0.60 0.03 0.04 0.10 -0.01 0.01 0.11 0.03 20 1 -0.19 0.51 -0.45 0.01 -0.02 -0.06 0.14 -0.27 -0.15 21 1 -0.04 -0.14 -0.06 -0.09 -0.10 -0.02 0.01 -0.01 -0.01 22 1 0.02 0.07 0.05 0.03 0.05 0.01 0.02 -0.01 -0.03 23 1 0.00 0.01 0.00 0.02 -0.05 -0.03 0.00 0.01 0.02 24 1 0.00 -0.01 0.00 -0.01 -0.06 -0.02 -0.01 0.01 0.01 25 1 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.02 26 1 0.01 -0.02 0.02 -0.01 0.08 -0.14 0.00 -0.02 0.02 27 1 0.01 0.00 0.02 -0.14 0.00 -0.12 0.02 0.00 0.02 28 1 0.01 -0.02 0.01 -0.15 0.04 -0.07 0.02 -0.02 0.01 29 1 0.04 0.03 -0.02 -0.01 -0.01 0.00 -0.33 -0.20 0.09 30 1 0.00 0.02 0.03 -0.01 -0.01 -0.01 -0.30 -0.18 -0.15 31 1 0.02 0.05 0.03 0.00 -0.01 0.00 -0.09 -0.33 -0.07 32 1 0.01 0.03 -0.03 -0.02 0.00 -0.01 -0.32 0.03 -0.12 33 1 -0.02 0.00 0.00 -0.02 0.02 0.00 -0.24 0.25 -0.09 34 1 0.02 0.03 0.02 -0.02 0.00 0.01 -0.38 -0.01 0.11 35 8 0.02 -0.01 0.00 -0.01 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 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 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 -0.06 0.06 0.07 0.02 -0.03 -0.04 -0.01 0.02 0.02 40 8 0.01 0.01 -0.04 0.00 0.00 0.02 0.00 0.00 -0.01 41 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.03 0.00 0.01 0.01 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 -0.02 0.00 0.01 -0.01 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 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 106 107 108 A A A Frequencies -- 1413.0979 1417.0570 1419.2717 Red. masses -- 1.4223 1.2813 1.3763 Frc consts -- 1.6734 1.5159 1.6334 IR Inten -- 52.9176 47.6200 55.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.03 0.00 2 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 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 -0.05 0.04 0.14 0.00 0.00 0.00 0.04 -0.03 -0.04 12 6 0.03 -0.02 0.07 0.00 0.00 0.00 0.08 -0.06 0.11 13 6 -0.01 0.01 -0.08 0.00 0.00 0.00 -0.04 0.03 -0.04 14 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.05 0.09 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.10 0.05 0.00 0.00 0.00 0.00 17 1 0.01 -0.09 0.02 0.00 0.00 0.00 -0.01 -0.13 0.00 18 1 0.01 -0.07 0.02 0.00 0.00 0.00 -0.02 -0.07 0.03 19 1 0.00 -0.01 0.00 -0.01 0.06 0.03 -0.01 -0.01 0.00 20 1 0.00 0.01 0.01 -0.01 0.02 -0.04 -0.01 0.02 0.00 21 1 0.03 0.04 0.01 -0.02 -0.04 -0.02 0.02 0.00 0.00 22 1 0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 23 1 -0.02 -0.24 -0.49 0.00 0.00 0.00 -0.05 0.28 0.18 24 1 0.31 -0.22 -0.29 0.00 0.00 0.00 -0.11 0.08 0.14 25 1 0.24 0.08 -0.48 0.00 0.00 0.00 -0.28 -0.04 0.17 26 1 -0.01 0.05 -0.20 0.00 0.00 0.00 -0.06 0.30 -0.38 27 1 -0.04 -0.01 -0.21 0.00 0.00 0.00 -0.30 -0.02 -0.39 28 1 -0.13 0.12 -0.06 0.00 0.00 0.00 -0.30 0.26 -0.18 29 1 -0.01 -0.01 0.00 -0.21 -0.34 0.19 -0.01 -0.01 0.00 30 1 -0.02 -0.01 -0.01 -0.22 -0.29 -0.28 -0.01 -0.01 0.00 31 1 0.00 -0.01 0.00 -0.11 -0.30 -0.04 0.00 -0.01 0.00 32 1 -0.01 0.00 -0.01 0.32 -0.11 0.19 -0.01 0.00 0.00 33 1 -0.01 0.01 0.00 0.25 -0.24 0.06 -0.01 0.01 0.00 34 1 -0.02 0.00 0.01 0.37 -0.11 -0.18 -0.01 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 0.01 0.01 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 1 0.00 0.00 0.00 0.02 0.00 -0.01 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 -0.01 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 -0.01 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 0.02 -0.02 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1430.5639 1434.5293 1441.3996 Red. masses -- 1.3345 1.5312 4.9679 Frc consts -- 1.6091 1.8565 6.0813 IR Inten -- 2.9637 1.4808 195.6123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.05 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.00 0.01 -0.04 0.00 0.02 0.01 0.08 0.01 -0.09 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 -0.02 -0.02 0.02 0.00 0.04 0.04 0.11 0.15 -0.06 6 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 7 6 0.04 0.03 -0.01 0.05 -0.12 -0.10 -0.01 -0.02 -0.04 8 8 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.01 9 6 -0.04 -0.12 -0.07 -0.03 0.02 0.03 0.00 -0.01 0.00 10 8 -0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.01 0.01 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 6 0.00 0.00 0.00 -0.06 0.03 0.02 -0.01 0.01 -0.01 15 6 0.00 0.01 0.00 0.04 0.03 -0.01 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 17 1 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.12 0.13 -0.12 18 1 0.02 0.06 -0.01 0.00 -0.02 0.00 -0.02 0.30 -0.05 19 1 0.07 0.06 -0.05 0.03 -0.17 -0.09 -0.28 -0.47 0.15 20 1 0.02 0.06 0.14 -0.37 0.72 0.29 -0.05 0.02 0.35 21 1 0.14 0.53 0.16 -0.05 0.01 0.03 0.00 0.06 0.03 22 1 0.29 0.63 0.34 -0.07 -0.04 0.07 0.01 0.03 0.04 23 1 -0.01 0.04 0.03 0.00 0.00 0.00 0.02 -0.05 0.05 24 1 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.05 -0.04 0.01 25 1 -0.05 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 28 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.04 0.00 29 1 -0.01 -0.03 0.02 -0.06 -0.16 0.08 -0.04 -0.04 0.02 30 1 -0.03 -0.03 -0.02 -0.20 -0.11 -0.09 0.03 -0.05 -0.05 31 1 -0.01 -0.02 0.01 -0.03 -0.13 0.10 0.00 0.00 -0.06 32 1 0.01 0.00 0.00 -0.09 0.02 -0.05 -0.02 0.03 -0.03 33 1 0.01 -0.01 0.02 -0.06 0.07 -0.02 -0.01 0.01 -0.01 34 1 0.03 0.01 0.00 -0.13 0.02 0.06 -0.02 0.03 0.02 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.02 0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.01 39 6 0.00 0.01 -0.01 0.02 -0.02 -0.04 -0.29 -0.11 0.35 40 8 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.07 -0.20 41 1 -0.02 0.00 0.01 -0.03 -0.01 0.01 0.13 0.03 -0.04 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.03 0.00 -0.02 51 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.07 0.00 52 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.04 -0.02 53 1 -0.01 0.02 0.01 -0.03 0.03 0.00 0.05 -0.03 -0.01 112 113 114 A A A Frequencies -- 1466.2298 1471.0339 1472.9663 Red. masses -- 1.4846 1.0556 1.0442 Frc consts -- 1.8805 1.3459 1.3348 IR Inten -- 68.7014 2.3714 0.3561 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 0.00 -0.01 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 0.02 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 17 1 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 18 1 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 19 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.09 0.27 24 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.27 -0.39 -0.02 25 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.16 0.05 -0.29 26 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 0.36 27 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.12 -0.02 -0.37 28 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.33 0.43 -0.01 29 1 -0.06 0.01 -0.01 -0.19 -0.16 0.08 0.00 0.00 0.00 30 1 0.06 -0.01 -0.01 0.37 -0.16 -0.18 0.00 0.00 0.00 31 1 0.00 0.01 -0.09 0.05 0.18 -0.38 0.00 0.00 -0.01 32 1 -0.06 -0.10 0.07 -0.23 0.17 -0.21 0.00 0.00 0.00 33 1 -0.01 0.03 0.12 0.16 -0.12 0.34 0.00 0.00 0.01 34 1 0.09 -0.03 -0.04 0.16 0.44 0.22 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 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.33 -0.17 0.18 0.02 0.00 -0.01 0.00 0.00 0.00 38 6 0.12 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 40 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.33 -0.07 0.14 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.04 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.04 0.16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47 6 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.07 0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.08 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.11 0.28 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 52 1 -0.11 0.19 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 -0.39 0.40 0.28 0.02 -0.02 -0.01 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1476.1316 1482.5954 1484.9542 Red. masses -- 1.0576 1.0728 1.0904 Frc consts -- 1.3577 1.3894 1.4166 IR Inten -- 1.8160 5.0796 12.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -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 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.01 -0.06 0.00 0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 11 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 0.00 0.01 16 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.01 0.01 0.00 17 1 -0.02 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 18 1 -0.03 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 19 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.04 -0.09 -0.02 -0.04 0.07 0.03 21 1 -0.04 0.02 0.01 0.14 -0.04 -0.02 0.66 -0.14 -0.07 22 1 -0.01 -0.01 0.04 0.03 0.04 -0.15 0.15 0.23 -0.62 23 1 0.08 -0.27 0.03 0.00 0.00 0.01 0.00 0.01 0.02 24 1 -0.12 0.07 0.12 0.00 -0.01 0.00 -0.01 -0.04 -0.01 25 1 0.27 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.03 26 1 -0.14 0.55 0.17 0.00 0.01 0.00 -0.01 0.04 -0.01 27 1 -0.55 0.00 0.12 -0.01 0.00 0.01 -0.06 0.00 0.04 28 1 0.28 -0.16 0.16 0.00 -0.01 0.00 0.01 -0.05 0.02 29 1 0.00 0.00 0.00 0.39 -0.16 0.13 -0.06 -0.01 0.00 30 1 0.00 0.00 0.00 -0.23 -0.10 -0.09 0.07 -0.02 -0.02 31 1 0.00 0.00 0.00 0.04 0.08 0.46 0.01 0.02 -0.09 32 1 0.00 0.00 0.00 0.08 0.35 -0.28 0.00 -0.08 0.07 33 1 0.00 0.00 0.00 0.20 -0.21 -0.15 -0.06 0.06 0.00 34 1 0.00 0.01 0.00 -0.05 0.28 0.19 -0.01 -0.09 -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 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.02 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 43 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 47 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.02 0.00 -0.01 51 1 0.00 0.00 0.00 0.02 0.07 0.00 -0.01 -0.03 0.00 52 1 0.00 0.00 0.00 -0.03 0.06 0.02 0.02 -0.03 -0.01 53 1 0.00 -0.01 0.00 -0.03 0.03 0.03 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1490.9587 1493.8497 1495.4875 Red. masses -- 1.0828 1.0985 1.5561 Frc consts -- 1.4181 1.4444 2.0505 IR Inten -- 6.9574 1.8811 1.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 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 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 -0.01 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 0.01 -0.04 -0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 -0.06 0.04 -0.02 -0.01 -0.02 0.00 14 6 -0.03 0.05 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 0.10 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.11 -0.01 -0.04 19 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.03 -0.04 -0.03 0.00 0.01 0.00 0.02 -0.04 -0.01 21 1 -0.06 0.01 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 -0.01 0.06 0.02 0.03 -0.04 -0.01 -0.02 0.00 23 1 0.01 -0.03 0.00 0.16 -0.48 0.08 -0.06 0.11 -0.18 24 1 -0.01 0.02 0.02 -0.27 0.24 0.30 0.19 0.19 -0.03 25 1 0.03 0.00 0.01 0.52 -0.03 0.13 0.01 -0.03 0.17 26 1 0.00 -0.01 0.00 0.07 -0.22 -0.07 -0.01 0.05 0.18 27 1 0.02 0.00 -0.02 0.24 -0.01 -0.15 0.00 0.00 -0.16 28 1 0.00 0.02 -0.01 -0.14 0.17 -0.11 0.16 0.17 0.01 29 1 0.16 -0.37 0.23 0.00 0.01 -0.01 0.13 -0.06 0.04 30 1 0.33 -0.30 -0.31 -0.02 0.01 0.01 -0.05 -0.04 -0.04 31 1 0.14 0.42 -0.04 -0.01 -0.02 0.02 0.02 0.04 0.13 32 1 0.16 -0.08 0.10 -0.02 -0.01 0.00 -0.05 -0.03 0.01 33 1 -0.14 0.10 -0.27 0.00 0.00 0.03 0.01 0.00 0.08 34 1 -0.19 -0.27 -0.10 0.02 0.02 0.00 0.05 0.02 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.03 37 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.25 -0.14 0.13 38 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.01 -0.20 -0.06 0.08 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 0.04 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.02 46 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.12 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 -0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.06 -0.05 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 0.03 50 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.20 -0.03 -0.10 51 1 0.01 0.02 0.00 0.00 -0.02 0.00 -0.06 -0.28 -0.01 52 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.20 -0.31 -0.13 53 1 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.19 0.26 0.17 121 122 123 A A A Frequencies -- 1496.3387 1506.1125 1520.0709 Red. masses -- 1.1429 1.0765 1.0946 Frc consts -- 1.5077 1.4387 1.4902 IR Inten -- 15.1796 9.7642 2.6916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.07 0.01 -0.03 2 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 -0.01 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 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.01 -0.04 0.00 0.00 0.00 17 1 0.05 0.03 0.08 -0.01 0.00 -0.02 0.37 -0.02 0.58 18 1 0.11 0.01 -0.03 -0.02 0.01 0.00 0.64 -0.16 -0.18 19 1 0.00 -0.01 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 20 1 -0.01 0.02 0.01 0.02 -0.05 0.00 0.00 0.00 0.01 21 1 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.03 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.09 0.14 -0.32 -0.01 0.01 -0.01 0.03 -0.05 0.10 24 1 0.31 0.38 -0.01 0.01 0.00 -0.01 -0.09 -0.07 0.03 25 1 0.09 -0.05 0.32 -0.01 0.00 0.00 0.00 0.01 -0.05 26 1 -0.02 0.05 0.30 0.00 0.00 0.01 -0.01 0.02 -0.06 27 1 0.04 -0.01 -0.29 0.00 0.00 0.00 -0.03 0.00 0.05 28 1 0.26 0.31 0.00 0.01 0.00 0.00 -0.03 -0.06 0.01 29 1 -0.06 0.03 -0.02 0.31 -0.11 0.09 0.00 0.00 0.00 30 1 0.02 0.02 0.02 -0.14 -0.09 -0.07 0.00 0.00 0.00 31 1 -0.01 -0.03 -0.06 0.04 0.10 0.32 0.00 0.00 0.00 32 1 0.03 0.02 -0.01 -0.38 -0.33 0.18 -0.01 -0.01 0.00 33 1 0.00 -0.01 -0.04 -0.14 0.20 0.52 0.00 0.01 0.01 34 1 -0.02 -0.01 0.00 0.27 0.00 -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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.10 0.06 -0.05 0.07 0.03 -0.04 0.01 0.01 -0.01 38 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 39 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 1 0.09 0.02 -0.03 0.05 0.02 -0.02 0.03 0.01 -0.01 42 6 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 43 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 6 0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 46 1 -0.01 0.05 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 47 6 -0.03 -0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 48 1 -0.04 0.03 0.02 -0.04 0.00 0.02 0.00 0.00 0.00 49 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 50 1 -0.08 0.01 0.04 -0.05 0.00 0.02 0.00 0.00 0.00 51 1 0.02 0.12 0.00 -0.01 0.02 0.01 0.00 0.02 0.00 52 1 -0.08 0.13 0.05 -0.03 0.04 0.02 -0.01 0.02 0.01 53 1 0.08 -0.10 -0.07 0.07 -0.08 -0.06 0.02 -0.01 -0.01 124 125 126 A A A Frequencies -- 1537.0291 1620.4130 1651.0931 Red. masses -- 2.2578 3.2212 5.0102 Frc consts -- 3.1426 4.9833 8.0472 IR Inten -- 1.5341 430.5493 111.9185 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 0.00 0.01 0.02 0.01 0.03 0.00 0.01 0.00 18 1 0.01 0.00 0.00 0.04 -0.01 -0.01 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 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 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 0.04 0.03 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 33 1 0.01 -0.01 -0.06 0.01 0.00 0.05 0.01 -0.01 0.03 34 1 -0.03 -0.01 0.00 0.02 0.02 0.00 0.01 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.02 36 6 0.04 -0.02 -0.02 -0.21 0.03 0.11 -0.12 0.03 0.06 37 1 -0.10 -0.07 0.04 0.39 0.30 -0.20 0.16 0.16 -0.08 38 6 0.00 0.05 0.00 0.26 0.01 -0.10 0.18 -0.02 -0.07 39 6 0.00 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.01 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 41 1 0.08 0.07 -0.02 -0.32 -0.16 0.10 -0.36 -0.17 0.11 42 6 -0.10 -0.13 0.03 -0.05 -0.09 0.01 -0.19 0.19 0.11 43 6 -0.02 0.11 0.02 0.01 0.09 0.01 0.02 -0.17 -0.03 44 6 0.11 -0.01 -0.05 -0.07 0.00 0.03 0.16 -0.08 -0.08 45 6 0.15 0.00 -0.07 0.07 -0.05 -0.04 -0.11 0.10 0.06 46 1 -0.21 -0.31 0.06 -0.12 -0.23 0.02 0.15 0.10 -0.05 47 6 0.01 0.13 0.01 0.05 -0.03 -0.03 -0.05 0.18 0.04 48 1 -0.44 -0.11 0.19 0.10 0.02 -0.04 -0.21 -0.15 0.07 49 6 -0.06 -0.08 0.02 -0.09 0.11 0.06 0.15 -0.24 -0.10 50 1 -0.45 -0.10 0.19 -0.06 -0.09 0.02 0.11 0.16 -0.03 51 1 -0.20 -0.34 0.05 0.06 -0.05 -0.03 -0.19 -0.11 0.07 52 1 -0.14 0.00 0.06 0.12 -0.21 -0.08 -0.22 0.30 0.14 53 1 -0.10 0.14 0.07 0.11 -0.39 -0.21 0.05 -0.20 -0.10 127 128 129 A A A Frequencies -- 1668.6792 3042.2475 3054.5396 Red. masses -- 5.7777 1.0816 1.0657 Frc consts -- 9.4788 5.8981 5.8585 IR Inten -- 104.0210 40.2872 43.4700 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 -0.02 -0.06 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 0.00 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 -0.07 -0.04 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 0.00 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 0.23 -0.04 -0.18 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.23 0.18 0.88 19 1 0.00 0.01 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.86 0.39 0.06 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.03 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.19 0.10 -0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.04 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 -0.09 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 29 1 0.00 0.00 0.00 0.01 -0.04 -0.07 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 -0.05 0.06 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.11 0.04 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.15 -0.12 0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.18 0.25 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.26 0.12 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.26 -0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.07 -0.37 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 -0.18 -0.24 0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.36 0.04 0.16 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.11 0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.31 -0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.05 0.34 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.13 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3059.8576 3060.2420 3065.2475 Red. masses -- 1.0368 1.0368 1.0355 Frc consts -- 5.7192 5.7211 5.7322 IR Inten -- 23.1770 20.4735 14.2569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 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 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.02 -0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 12 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.04 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 -0.03 -0.04 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 0.05 -0.01 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 18 1 0.05 0.04 0.19 -0.01 -0.01 -0.03 0.01 0.01 0.05 19 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.12 0.06 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 22 1 -0.02 0.01 0.00 -0.07 0.04 -0.01 0.00 0.00 0.00 23 1 -0.51 -0.17 0.04 0.06 0.02 -0.01 -0.19 -0.06 0.02 24 1 0.27 -0.21 0.35 -0.03 0.02 -0.04 0.10 -0.08 0.14 25 1 0.02 0.54 0.04 0.00 -0.06 -0.01 0.01 0.20 0.02 26 1 0.19 0.06 -0.01 -0.03 -0.01 0.00 -0.52 -0.16 0.03 27 1 -0.01 -0.20 -0.01 0.00 0.03 0.00 0.03 0.54 0.02 28 1 -0.08 0.07 0.17 0.01 -0.01 -0.02 0.22 -0.18 -0.46 29 1 -0.01 0.03 0.06 -0.08 0.25 0.48 0.00 0.00 0.00 30 1 -0.01 0.05 -0.05 -0.07 0.39 -0.44 0.00 0.00 0.00 31 1 0.06 -0.03 0.00 0.49 -0.21 -0.02 0.00 0.00 0.00 32 1 0.00 -0.01 -0.01 0.01 -0.05 -0.07 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.01 -0.04 0.08 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 0.00 133 134 135 A A A Frequencies -- 3072.9519 3074.3184 3097.1869 Red. masses -- 1.0653 1.0394 1.0858 Frc consts -- 5.9268 5.7880 6.1365 IR Inten -- 95.8824 18.8463 33.0763 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 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 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 -0.06 0.02 0.02 0.01 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 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 -0.04 0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 0.02 -0.05 0.02 -0.01 0.02 0.74 -0.28 0.59 20 1 0.20 0.09 0.02 -0.05 -0.03 -0.01 0.10 0.05 0.00 21 1 -0.04 0.14 -0.35 0.01 -0.03 0.07 0.00 0.01 -0.03 22 1 0.77 -0.39 0.09 -0.15 0.08 -0.02 0.05 -0.03 0.01 23 1 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 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 0.01 0.02 0.01 -0.03 -0.07 0.00 0.01 0.02 30 1 0.00 0.02 -0.02 0.01 -0.06 0.07 0.00 0.01 -0.01 31 1 0.01 0.00 0.00 -0.08 0.03 0.00 0.01 0.00 0.00 32 1 0.02 -0.08 -0.10 0.08 -0.39 -0.47 0.00 0.00 0.00 33 1 0.05 0.06 -0.01 0.24 0.30 -0.03 0.00 -0.01 0.00 34 1 0.02 -0.07 0.12 0.10 -0.31 0.55 0.00 0.00 -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 0.00 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 -- 3143.0201 3143.5103 3146.2259 Red. masses -- 1.1034 1.1035 1.1017 Frc consts -- 6.4220 6.4246 6.4251 IR Inten -- 8.2297 13.3192 11.4596 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 -0.03 0.04 -0.07 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 -0.06 -0.06 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.02 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 0.01 -0.08 0.00 0.00 0.00 0.02 -0.02 0.00 16 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.01 -0.04 0.08 -0.31 0.83 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.32 -0.16 0.03 23 1 0.00 0.00 0.00 0.68 0.21 -0.07 0.02 0.01 0.00 24 1 0.00 0.00 0.00 0.05 -0.06 0.08 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.61 0.05 0.00 0.02 0.00 26 1 0.00 0.00 0.00 -0.20 -0.06 0.01 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 -0.21 -0.01 0.00 -0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 1 -0.09 0.31 0.56 0.00 0.00 0.00 -0.01 0.04 0.08 30 1 0.07 -0.43 0.46 0.00 0.00 0.00 -0.01 0.07 -0.08 31 1 0.04 -0.02 -0.02 0.00 0.00 0.00 -0.19 0.08 0.01 32 1 0.04 -0.19 -0.22 0.00 0.00 0.00 0.00 -0.02 -0.03 33 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.05 0.14 -0.24 0.00 0.00 0.00 -0.01 0.02 -0.03 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 0.00 139 140 141 A A A Frequencies -- 3146.6119 3150.6731 3151.1842 Red. masses -- 1.1031 1.1028 1.1033 Frc consts -- 6.4351 6.4498 6.4550 IR Inten -- 43.0334 40.3420 26.3569 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 0.00 0.01 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 0.01 -0.02 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 -0.06 0.05 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -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 -0.07 0.06 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 16 6 0.00 0.00 -0.02 0.00 -0.01 -0.08 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.01 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.08 0.22 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.30 0.11 -0.04 24 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.44 -0.33 0.59 25 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.40 -0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.03 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.21 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.08 29 1 0.03 -0.15 -0.30 -0.05 0.17 0.32 0.00 0.00 0.00 30 1 0.03 -0.26 0.30 0.02 -0.14 0.15 0.00 0.00 0.00 31 1 0.73 -0.30 -0.02 -0.14 0.06 0.00 0.00 0.00 0.00 32 1 -0.02 0.08 0.10 -0.09 0.42 0.50 0.00 0.01 0.01 33 1 0.01 0.02 -0.01 0.03 0.03 -0.02 0.00 0.00 0.00 34 1 0.02 -0.06 0.11 0.10 -0.30 0.51 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3152.7262 3156.4789 3158.7922 Red. masses -- 1.1030 1.1044 1.0994 Frc consts -- 6.4594 6.4830 6.4630 IR Inten -- 37.0490 32.9895 11.9531 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 -0.06 0.01 0.07 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 -0.03 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 12 6 -0.05 -0.07 0.00 0.06 -0.04 -0.06 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 -0.03 0.01 0.02 0.77 -0.11 -0.55 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 -0.06 -0.26 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.14 0.04 -0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.00 24 1 -0.10 0.07 -0.13 -0.05 0.04 -0.06 -0.04 0.03 -0.05 25 1 0.01 0.30 0.03 0.00 0.04 0.01 0.00 0.03 0.00 26 1 0.63 0.18 -0.03 -0.40 -0.13 0.01 -0.03 -0.01 0.00 27 1 0.02 0.65 0.02 0.03 0.38 0.00 0.00 0.00 0.00 28 1 -0.01 -0.01 0.00 -0.32 0.26 0.70 -0.01 0.01 0.02 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 0.00 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 0.03 -0.01 -0.01 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 0.01 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 -- 3181.0721 3186.2241 3195.0211 Red. masses -- 1.0828 1.0661 1.0881 Frc consts -- 6.4556 6.3769 6.5441 IR Inten -- 30.4905 67.3613 4.0851 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 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 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 0.02 0.01 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 37 1 -0.03 0.17 0.07 -0.11 0.55 0.22 0.00 -0.01 0.00 38 6 0.01 -0.08 -0.02 -0.01 0.03 0.01 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 -0.16 0.89 0.21 0.06 -0.32 -0.08 -0.01 0.06 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 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.07 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 46 1 0.01 0.00 0.00 0.07 -0.03 -0.04 0.06 -0.03 -0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 48 1 0.00 -0.06 -0.01 0.00 0.01 0.00 -0.06 0.77 0.13 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 50 1 0.00 0.01 0.00 0.00 0.04 0.01 -0.02 0.20 0.03 51 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.39 -0.17 -0.20 52 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.25 -0.21 0.09 53 1 -0.19 -0.22 0.07 -0.45 -0.52 0.17 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3197.2850 3201.2997 3210.4699 Red. masses -- 1.0988 1.0889 1.0915 Frc consts -- 6.6183 6.5747 6.6285 IR Inten -- 15.4617 2.3656 12.0812 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 -0.04 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 0.13 0.18 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.59 0.70 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.06 0.14 -0.27 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 -0.02 -0.01 0.01 -0.03 -0.01 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 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 -0.02 0.01 0.01 0.03 -0.02 -0.02 44 6 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.02 0.00 45 6 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.05 0.01 46 1 0.00 0.00 0.00 0.20 -0.10 -0.11 -0.41 0.19 0.21 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 48 1 0.00 0.00 0.00 0.04 -0.47 -0.08 0.02 -0.26 -0.04 49 6 0.00 0.00 0.00 0.04 0.03 -0.01 0.03 0.02 -0.01 50 1 0.00 0.00 0.00 -0.05 0.56 0.09 0.05 -0.52 -0.09 51 1 0.00 0.00 0.00 0.07 -0.03 -0.04 0.37 -0.16 -0.19 52 1 0.00 0.00 0.00 -0.45 -0.38 0.16 -0.32 -0.26 0.11 53 1 0.01 0.01 0.00 0.03 0.04 -0.01 -0.03 -0.04 0.01 151 152 153 A A A Frequencies -- 3219.3762 3225.9771 3288.4903 Red. masses -- 1.0957 1.0987 1.1167 Frc consts -- 6.6908 6.7369 7.1153 IR Inten -- 27.4136 25.7959 5.1446 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 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 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 -0.02 -0.10 -0.01 37 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.15 0.71 0.29 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 0.02 0.00 -0.01 0.05 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.04 0.02 0.02 -0.04 0.02 0.02 0.00 0.00 0.00 44 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.02 0.00 0.00 0.05 0.01 0.00 0.00 0.00 46 1 0.48 -0.22 -0.25 0.48 -0.22 -0.25 -0.04 0.02 0.02 47 6 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 48 1 0.02 -0.24 -0.04 -0.01 0.13 0.02 0.00 0.00 0.00 49 6 -0.02 -0.02 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 50 1 0.01 -0.17 -0.03 0.05 -0.55 -0.09 0.00 0.00 0.00 51 1 0.54 -0.24 -0.28 -0.31 0.14 0.16 0.00 0.00 0.00 52 1 0.27 0.23 -0.09 -0.32 -0.27 0.11 0.00 0.00 0.00 53 1 0.03 0.04 -0.01 0.03 0.03 -0.01 0.40 0.44 -0.15 ------------------- - 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 -- 7830.72860******************** X 0.99985 -0.01678 -0.00324 Y 0.01679 0.99985 0.00285 Z 0.00319 -0.00291 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01106 0.00795 0.00527 Rotational constants (GHZ): 0.23047 0.16560 0.10978 1 imaginary frequencies ignored. Zero-point vibrational energy 1154238.2 (Joules/Mol) 275.86954 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.80 47.81 64.77 81.63 92.78 (Kelvin) 100.97 130.17 145.61 176.52 210.00 231.19 245.67 296.50 310.87 316.15 328.56 349.69 368.83 385.83 400.45 409.97 431.93 468.74 485.82 495.16 524.14 530.02 568.22 578.30 585.67 597.26 621.67 662.93 673.48 686.89 699.97 741.39 754.43 812.07 833.52 882.63 894.05 911.70 936.01 967.31 1004.61 1043.69 1088.06 1143.48 1162.76 1169.04 1192.26 1212.16 1219.19 1250.62 1267.00 1270.09 1309.64 1313.77 1354.69 1358.49 1373.99 1389.38 1397.74 1436.09 1446.88 1454.00 1457.39 1460.50 1467.81 1473.75 1495.28 1496.71 1500.05 1512.28 1537.06 1545.86 1572.19 1612.88 1616.26 1650.07 1657.48 1671.84 1709.08 1712.12 1731.74 1734.65 1748.17 1789.39 1795.84 1802.99 1811.30 1845.95 1849.46 1882.07 1889.72 1907.34 1915.85 1943.41 1954.53 1959.10 1989.60 2008.43 2023.03 2033.13 2038.83 2042.01 2058.26 2063.97 2073.85 2109.57 2116.49 2119.27 2123.82 2133.12 2136.52 2145.15 2149.31 2151.67 2152.89 2166.96 2187.04 2211.44 2331.41 2375.55 2400.85 4377.11 4394.80 4402.45 4403.00 4410.20 4421.29 4423.25 4456.16 4522.10 4522.80 4526.71 4527.27 4533.11 4533.85 4536.06 4541.46 4544.79 4576.85 4584.26 4596.92 4600.17 4605.95 4619.14 4631.96 4641.46 4731.40 Zero-point correction= 0.439626 (Hartree/Particle) Thermal correction to Energy= 0.464361 Thermal correction to Enthalpy= 0.465306 Thermal correction to Gibbs Free Energy= 0.385610 Sum of electronic and zero-point Energies= -1303.676222 Sum of electronic and thermal Energies= -1303.651487 Sum of electronic and thermal Enthalpies= -1303.650542 Sum of electronic and thermal Free Energies= -1303.730238 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.391 98.410 167.734 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 35.594 Vibrational 289.614 92.448 88.457 Vibration 1 0.593 1.985 6.315 Vibration 2 0.594 1.983 5.627 Vibration 3 0.595 1.979 5.025 Vibration 4 0.596 1.975 4.568 Vibration 5 0.597 1.971 4.315 Vibration 6 0.598 1.968 4.148 Vibration 7 0.602 1.956 3.650 Vibration 8 0.604 1.948 3.431 Vibration 9 0.610 1.930 3.058 Vibration 10 0.617 1.907 2.724 Vibration 11 0.622 1.891 2.542 Vibration 12 0.626 1.878 2.427 Vibration 13 0.641 1.831 2.078 Vibration 14 0.645 1.817 1.992 Vibration 15 0.647 1.811 1.961 Vibration 16 0.651 1.798 1.892 Vibration 17 0.659 1.774 1.780 Vibration 18 0.666 1.752 1.686 Vibration 19 0.673 1.732 1.608 Vibration 20 0.679 1.714 1.544 Vibration 21 0.683 1.702 1.504 Vibration 22 0.693 1.673 1.416 Vibration 23 0.710 1.624 1.281 Vibration 24 0.718 1.600 1.223 Vibration 25 0.723 1.587 1.193 Vibration 26 0.738 1.546 1.104 Vibration 27 0.741 1.537 1.087 Vibration 28 0.762 1.481 0.981 Vibration 29 0.768 1.466 0.956 Vibration 30 0.772 1.455 0.937 Vibration 31 0.779 1.437 0.909 Vibration 32 0.793 1.400 0.852 Vibration 33 0.819 1.337 0.764 Vibration 34 0.825 1.321 0.743 Vibration 35 0.834 1.300 0.717 Vibration 36 0.843 1.280 0.693 Vibration 37 0.870 1.216 0.621 Vibration 38 0.879 1.196 0.600 Vibration 39 0.920 1.108 0.515 Vibration 40 0.936 1.076 0.487 Vibration 41 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.428622-177 -177.367925 -408.404741 Total V=0 0.700831D+25 24.845613 57.209139 Vib (Bot) 0.110590-192 -192.956283 -444.298261 Vib (Bot) 1 0.881595D+01 0.945269 2.176563 Vib (Bot) 2 0.622903D+01 0.794421 1.829221 Vib (Bot) 3 0.459385D+01 0.662177 1.524718 Vib (Bot) 4 0.364087D+01 0.561205 1.292222 Vib (Bot) 5 0.320064D+01 0.505236 1.163349 Vib (Bot) 6 0.293870D+01 0.468155 1.077966 Vib (Bot) 7 0.227235D+01 0.356476 0.820817 Vib (Bot) 8 0.202733D+01 0.306924 0.706719 Vib (Bot) 9 0.166466D+01 0.221326 0.509621 Vib (Bot) 10 0.139085D+01 0.143282 0.329919 Vib (Bot) 11 0.125786D+01 0.099632 0.229412 Vib (Bot) 12 0.117997D+01 0.071871 0.165488 Vib (Bot) 13 0.965285D+00 -0.015344 -0.035331 Vib (Bot) 14 0.916981D+00 -0.037640 -0.086669 Vib (Bot) 15 0.900292D+00 -0.045616 -0.105036 Vib (Bot) 16 0.863118D+00 -0.063930 -0.147204 Vib (Bot) 17 0.805645D+00 -0.093856 -0.216112 Vib (Bot) 18 0.759033D+00 -0.119740 -0.275710 Vib (Bot) 19 0.721349D+00 -0.141855 -0.326633 Vib (Bot) 20 0.691385D+00 -0.160280 -0.369058 Vib (Bot) 21 0.672969D+00 -0.172005 -0.396057 Vib (Bot) 22 0.633407D+00 -0.198317 -0.456642 Vib (Bot) 23 0.574990D+00 -0.240340 -0.553403 Vib (Bot) 24 0.550720D+00 -0.259070 -0.596530 Vib (Bot) 25 0.538125D+00 -0.269117 -0.619665 Vib (Bot) 26 0.501692D+00 -0.299563 -0.689770 Vib (Bot) 27 0.494752D+00 -0.305612 -0.703698 Vib (Bot) 28 0.452973D+00 -0.343928 -0.791922 Vib (Bot) 29 0.442808D+00 -0.353785 -0.814619 Vib (Bot) 30 0.435583D+00 -0.360929 -0.831070 Vib (Bot) 31 0.424558D+00 -0.372063 -0.856707 Vib (Bot) 32 0.402597D+00 -0.395130 -0.909820 Vib (Bot) 33 0.368912D+00 -0.433077 -0.997196 Vib (Bot) 34 0.360923D+00 -0.442586 -1.019092 Vib (Bot) 35 0.351098D+00 -0.454572 -1.046690 Vib (Bot) 36 0.341849D+00 -0.466166 -1.073387 Vib (Bot) 37 0.314594D+00 -0.502249 -1.156471 Vib (Bot) 38 0.306601D+00 -0.513426 -1.182208 Vib (Bot) 39 0.274183D+00 -0.561960 -1.293961 Vib (Bot) 40 0.263213D+00 -0.579693 -1.334792 Vib (Bot) 41 0.240032D+00 -0.619732 -1.426985 Vib (V=0) 0.180824D+10 9.257256 21.315619 Vib (V=0) 1 0.933012D+01 0.969887 2.233248 Vib (V=0) 2 0.674907D+01 0.829244 1.909404 Vib (V=0) 3 0.512098D+01 0.709353 1.633346 Vib (V=0) 4 0.417504D+01 0.620661 1.429124 Vib (V=0) 5 0.373946D+01 0.572808 1.318940 Vib (V=0) 6 0.348093D+01 0.541695 1.247299 Vib (V=0) 7 0.282671D+01 0.451282 1.039115 Vib (V=0) 8 0.258808D+01 0.412977 0.950914 Vib (V=0) 9 0.223813D+01 0.349885 0.805640 Vib (V=0) 10 0.197800D+01 0.296226 0.682085 Vib (V=0) 11 0.185359D+01 0.268014 0.617125 Vib (V=0) 12 0.178153D+01 0.250794 0.577474 Vib (V=0) 13 0.158710D+01 0.200603 0.461905 Vib (V=0) 14 0.154444D+01 0.188771 0.434661 Vib (V=0) 15 0.152982D+01 0.184640 0.425149 Vib (V=0) 16 0.149748D+01 0.175362 0.403786 Vib (V=0) 17 0.144819D+01 0.160826 0.370315 Vib (V=0) 18 0.140892D+01 0.148885 0.342822 Vib (V=0) 19 0.137769D+01 0.139152 0.320410 Vib (V=0) 20 0.135324D+01 0.131374 0.302499 Vib (V=0) 21 0.133838D+01 0.126581 0.291462 Vib (V=0) 22 0.130697D+01 0.116266 0.267713 Vib (V=0) 23 0.126198D+01 0.101052 0.232682 Vib (V=0) 24 0.124384D+01 0.094763 0.218200 Vib (V=0) 25 0.123456D+01 0.091512 0.210714 Vib (V=0) 26 0.120830D+01 0.082176 0.189218 Vib (V=0) 27 0.120341D+01 0.080412 0.185156 Vib (V=0) 28 0.117467D+01 0.069917 0.160990 Vib (V=0) 29 0.116789D+01 0.067402 0.155200 Vib (V=0) 30 0.116312D+01 0.065626 0.151109 Vib (V=0) 31 0.115593D+01 0.062933 0.144909 Vib (V=0) 32 0.114194D+01 0.057642 0.132727 Vib (V=0) 33 0.112137D+01 0.049748 0.114548 Vib (V=0) 34 0.111666D+01 0.047920 0.110339 Vib (V=0) 35 0.111096D+01 0.045698 0.105223 Vib (V=0) 36 0.110569D+01 0.043633 0.100470 Vib (V=0) 37 0.109074D+01 0.037720 0.086853 Vib (V=0) 38 0.108652D+01 0.036037 0.082979 Vib (V=0) 39 0.107024D+01 0.029482 0.067885 Vib (V=0) 40 0.106505D+01 0.027370 0.063021 Vib (V=0) 41 0.105463D+01 0.023100 0.053191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.134084D+08 7.127376 16.411389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000851 0.000000169 -0.000001547 2 8 0.000001493 0.000000396 -0.000002814 3 6 0.000000288 0.000000387 -0.000000781 4 8 0.000000751 0.000000615 -0.000001797 5 6 -0.000000325 0.000000163 0.000000542 6 8 -0.000000772 -0.000000256 0.000001142 7 6 -0.000000694 0.000001387 0.000000644 8 8 -0.000001419 0.000001374 0.000001879 9 6 -0.000000420 0.000001873 -0.000000241 10 8 -0.000000179 0.000001841 -0.000000642 11 6 0.000001098 0.000001889 -0.000002803 12 6 0.000001619 0.000000318 -0.000002958 13 6 0.000001256 0.000000812 -0.000002393 14 6 -0.000001141 0.000000161 0.000001819 15 6 -0.000001581 0.000000527 0.000002518 16 6 -0.000001735 -0.000000348 0.000002570 17 1 0.000000491 -0.000000299 -0.000000593 18 1 0.000000282 0.000000235 -0.000000500 19 1 -0.000000070 0.000000087 0.000000050 20 1 -0.000000481 0.000000621 0.000000256 21 1 -0.000000336 0.000001019 0.000000113 22 1 -0.000000179 0.000000939 -0.000000326 23 1 0.000000313 0.000000911 -0.000001132 24 1 0.000000340 0.000000865 -0.000000926 25 1 0.000000600 0.000000870 -0.000001453 26 1 0.000000567 0.000000251 -0.000001202 27 1 0.000000832 0.000000204 -0.000001484 28 1 0.000000712 -0.000000204 -0.000001160 29 1 -0.000000605 -0.000000094 0.000001074 30 1 -0.000000900 0.000000276 0.000001424 31 1 -0.000000869 0.000000526 0.000000880 32 1 -0.000000656 -0.000000510 0.000001041 33 1 -0.000000035 0.000000465 0.000000812 34 1 -0.000000639 -0.000000159 0.000001686 35 8 -0.000000068 -0.000001348 0.000000714 36 6 -0.000000795 0.000000316 0.000000698 37 1 -0.000000136 0.000000282 0.000000116 38 6 -0.000000463 -0.000000382 0.000001245 39 6 0.000000494 -0.000000002 -0.000000252 40 8 0.000000410 -0.000001398 -0.000000484 41 1 -0.000000343 -0.000000443 0.000000769 42 6 -0.000000192 -0.000001280 0.000000797 43 6 0.000000258 -0.000000922 -0.000000063 44 6 -0.000000164 -0.000001932 0.000001321 45 6 0.000000797 -0.000001481 -0.000000486 46 1 0.000000337 0.000000099 -0.000000346 47 6 0.000000293 -0.000002653 0.000000950 48 1 -0.000000225 -0.000000934 0.000000782 49 6 0.000000665 -0.000002410 0.000000061 50 1 0.000000473 -0.000000506 -0.000000469 51 1 0.000000095 -0.000001343 0.000000559 52 1 0.000000467 -0.000001140 -0.000000096 53 1 -0.000000356 0.000000162 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002958 RMS 0.000001022 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 --- -0.16655 0.00010 0.00020 0.00032 0.00048 Eigenvalues --- 0.00060 0.00088 0.00111 0.00155 0.00186 Eigenvalues --- 0.00217 0.00259 0.00279 0.00313 0.00373 Eigenvalues --- 0.00410 0.00544 0.00594 0.00697 0.00747 Eigenvalues --- 0.00890 0.00958 0.01157 0.01462 0.01469 Eigenvalues --- 0.01722 0.01883 0.01922 0.02155 0.02501 Eigenvalues --- 0.02695 0.02961 0.03089 0.03265 0.03411 Eigenvalues --- 0.03494 0.03676 0.03998 0.04361 0.04636 Eigenvalues --- 0.05041 0.05143 0.05194 0.05323 0.05510 Eigenvalues --- 0.05547 0.05630 0.05882 0.05911 0.06026 Eigenvalues --- 0.06274 0.06576 0.06666 0.06775 0.07113 Eigenvalues --- 0.07186 0.07458 0.07502 0.08139 0.08580 Eigenvalues --- 0.08935 0.09385 0.09525 0.09736 0.10264 Eigenvalues --- 0.10277 0.10506 0.10636 0.10752 0.11270 Eigenvalues --- 0.11538 0.11703 0.11783 0.12383 0.12537 Eigenvalues --- 0.13126 0.13216 0.13739 0.14747 0.15069 Eigenvalues --- 0.15690 0.17356 0.17710 0.18481 0.18587 Eigenvalues --- 0.19269 0.20100 0.20762 0.20782 0.21297 Eigenvalues --- 0.21994 0.22323 0.23010 0.24119 0.24546 Eigenvalues --- 0.24957 0.26300 0.27324 0.30733 0.32655 Eigenvalues --- 0.33035 0.36736 0.37569 0.38055 0.42037 Eigenvalues --- 0.42690 0.44832 0.45502 0.48095 0.49601 Eigenvalues --- 0.50920 0.54055 0.55788 0.56711 0.57824 Eigenvalues --- 0.60439 0.62368 0.62853 0.63791 0.66736 Eigenvalues --- 0.68314 0.69441 0.72468 0.75065 0.75245 Eigenvalues --- 0.75684 0.78940 0.79026 0.79527 0.80994 Eigenvalues --- 0.81391 0.83096 0.83658 0.84937 0.85251 Eigenvalues --- 0.85762 0.85844 0.86585 0.86819 0.87694 Eigenvalues --- 0.89225 0.89954 0.91095 0.93020 0.93807 Eigenvalues --- 1.00221 1.02124 1.03431 1.10518 1.14077 Eigenvalues --- 1.26528 1.30290 1.31735 Eigenvalue 1 is -1.67D-01 should be greater than 0.000000 Eigenvector: Z35 Z36 X35 X40 X36 1 0.68194 -0.37820 0.30399 -0.28712 -0.25964 Y35 Z39 X39 Y36 Z40 1 -0.21660 -0.15381 0.12973 0.12237 -0.10683 Angle between quadratic step and forces= 89.09 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.58877 0.00000 0.00000 -0.00001 -0.00001 0.58876 Y1 -4.25236 0.00000 0.00000 0.00000 0.00000 -4.25237 Z1 -0.35783 0.00000 0.00000 0.00002 0.00002 -0.35781 X2 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 Y2 -6.24577 0.00000 0.00000 0.00000 0.00000 -6.24576 Z2 0.66248 0.00000 0.00000 0.00002 0.00002 0.66250 X3 2.33889 0.00000 0.00000 -0.00001 -0.00001 2.33888 Y3 -1.94408 0.00000 0.00000 0.00000 0.00000 -1.94408 Z3 -0.28645 0.00000 0.00000 0.00001 0.00001 -0.28644 X4 4.63364 0.00000 0.00000 0.00000 0.00000 4.63363 Y4 -2.88250 0.00000 0.00000 0.00000 0.00000 -2.88250 Z4 0.64810 0.00000 0.00000 0.00000 0.00000 0.64809 X5 3.39956 0.00000 0.00000 -0.00001 -0.00001 3.39955 Y5 2.34276 0.00000 0.00000 0.00000 0.00000 2.34276 Z5 1.48972 0.00000 0.00000 0.00000 0.00000 1.48972 X6 2.41502 0.00000 0.00000 -0.00002 -0.00002 2.41500 Y6 4.63533 0.00000 0.00000 0.00000 0.00000 4.63533 Z6 2.42342 0.00000 0.00000 -0.00001 -0.00001 2.42341 X7 4.35332 0.00000 0.00000 -0.00001 -0.00001 4.35331 Y7 3.03697 0.00000 0.00000 0.00000 0.00000 3.03696 Z7 -1.14724 0.00000 0.00000 -0.00001 -0.00001 -1.14725 X8 2.59427 0.00000 0.00000 0.00000 0.00000 2.59427 Y8 4.94026 0.00000 0.00000 0.00001 0.00001 4.94027 Z8 -1.85587 0.00000 0.00000 -0.00001 -0.00001 -1.85588 X9 4.49700 0.00000 0.00000 -0.00002 -0.00003 4.49698 Y9 0.87464 0.00000 0.00000 -0.00001 0.00000 0.87463 Z9 -3.02441 0.00000 0.00000 -0.00001 -0.00001 -3.02442 X10 2.56982 0.00000 0.00000 -0.00002 -0.00003 2.56980 Y10 -0.97230 0.00000 0.00000 0.00000 0.00000 -0.97231 Z10 -2.75536 0.00000 0.00000 0.00001 0.00001 -2.75535 X11 5.64822 0.00000 0.00000 -0.00002 -0.00002 5.64821 Y11 -6.34423 0.00000 0.00000 0.00000 0.00000 -6.34424 Z11 -2.17701 0.00000 0.00000 0.00000 0.00000 -2.17701 X12 6.08825 0.00000 0.00000 0.00001 0.00001 6.08826 Y12 -6.68621 0.00000 0.00000 0.00001 0.00001 -6.68620 Z12 2.58563 0.00000 0.00000 0.00000 0.00000 2.58563 X13 4.62141 0.00000 0.00000 0.00000 0.00000 4.62140 Y13 -5.57662 0.00000 0.00000 0.00000 0.00000 -5.57662 Z13 0.40132 0.00000 0.00000 0.00000 0.00000 0.40133 X14 2.15470 0.00000 0.00000 0.00001 0.00001 2.15471 Y14 6.38374 0.00000 0.00000 0.00001 0.00001 6.38374 Z14 0.36697 0.00000 0.00000 -0.00001 -0.00001 0.36696 X15 4.11957 0.00000 0.00000 0.00003 0.00003 4.11960 Y15 8.46992 0.00000 0.00000 -0.00001 -0.00001 8.46991 Z15 0.64503 0.00000 0.00000 0.00000 0.00000 0.64503 X16 -0.51606 0.00000 0.00000 0.00002 0.00002 -0.51604 Y16 7.40525 0.00000 0.00000 0.00004 0.00004 7.40529 Z16 0.31928 0.00000 0.00000 -0.00002 -0.00001 0.31927 X17 -1.07378 0.00000 0.00000 0.00000 0.00000 -1.07378 Y17 -3.97958 0.00000 0.00000 0.00000 0.00000 -3.97958 Z17 0.82125 0.00000 0.00000 0.00003 0.00003 0.82128 X18 0.03417 0.00000 0.00000 -0.00002 -0.00002 0.03415 Y18 -4.63215 0.00000 0.00000 -0.00001 -0.00001 -4.63217 Z18 -2.31466 0.00000 0.00000 0.00002 0.00003 -2.31463 X19 4.94890 0.00000 0.00000 -0.00001 -0.00001 4.94889 Y19 1.71487 0.00000 0.00000 0.00001 0.00001 1.71488 Z19 2.70181 0.00000 0.00000 0.00000 0.00000 2.70180 X20 6.24777 0.00000 0.00000 -0.00001 -0.00001 6.24776 Y20 3.86533 0.00000 0.00000 -0.00001 -0.00001 3.86531 Z20 -1.01588 0.00000 0.00000 -0.00001 -0.00001 -1.01589 X21 4.33354 0.00000 0.00000 -0.00004 -0.00004 4.33350 Y21 1.60671 0.00000 0.00000 0.00000 0.00000 1.60670 Z21 -4.94199 0.00000 0.00000 -0.00001 0.00000 -4.94200 X22 6.34300 0.00000 0.00000 -0.00002 -0.00003 6.34298 Y22 -0.03238 0.00000 0.00000 -0.00001 -0.00001 -0.03238 Z22 -2.81853 0.00000 0.00000 -0.00002 -0.00002 -2.81855 X23 7.60243 0.00000 0.00000 -0.00002 -0.00002 7.60241 Y23 -5.71197 0.00000 0.00000 -0.00001 -0.00001 -5.71198 Z23 -2.37195 0.00000 0.00000 -0.00001 -0.00001 -2.37197 X24 4.52988 0.00000 0.00000 -0.00002 -0.00002 4.52986 Y24 -5.48903 0.00000 0.00000 0.00000 0.00000 -5.48904 Z24 -3.68413 0.00000 0.00000 0.00000 0.00000 -3.68412 X25 5.58725 0.00000 0.00000 -0.00002 -0.00002 5.58723 Y25 -8.39719 0.00000 0.00000 0.00000 0.00000 -8.39719 Z25 -2.37167 0.00000 0.00000 0.00000 0.00000 -2.37167 X26 8.06502 0.00000 0.00000 0.00001 0.00001 8.06503 Y26 -6.10820 0.00000 0.00000 0.00000 0.00000 -6.10820 Z26 2.48227 0.00000 0.00000 -0.00002 -0.00002 2.48226 X27 5.99657 0.00000 0.00000 0.00000 0.00000 5.99658 Y27 -8.74540 0.00000 0.00000 0.00001 0.00001 -8.74540 Z27 2.51824 0.00000 0.00000 0.00001 0.00001 2.51825 X28 5.27186 0.00000 0.00000 0.00002 0.00002 5.27188 Y28 -6.02268 0.00000 0.00000 0.00002 0.00002 -6.02266 Z28 4.35789 0.00000 0.00000 0.00000 0.00000 4.35789 X29 3.85646 0.00000 0.00000 0.00004 0.00003 3.85650 Y29 9.43124 0.00000 0.00000 -0.00001 -0.00001 9.43123 Z29 2.45091 0.00000 0.00000 0.00000 0.00000 2.45091 X30 3.90426 0.00000 0.00000 0.00005 0.00004 3.90430 Y30 9.84561 0.00000 0.00000 0.00000 0.00000 9.84560 Z30 -0.87807 0.00000 0.00000 0.00001 0.00001 -0.87806 X31 6.03428 0.00000 0.00000 0.00002 0.00002 6.03430 Y31 7.70596 0.00000 0.00000 -0.00003 -0.00003 7.70594 Z31 0.59252 0.00000 0.00000 0.00000 0.00000 0.59253 X32 -0.79940 0.00000 0.00000 0.00003 0.00003 -0.79937 Y32 8.70754 0.00000 0.00000 0.00003 0.00003 8.70757 Z32 1.89297 0.00000 0.00000 -0.00001 -0.00001 1.89296 X33 -1.83331 0.00000 0.00000 0.00000 0.00000 -1.83331 Y33 5.84062 0.00000 0.00000 0.00006 0.00006 5.84068 Z33 0.51557 0.00000 0.00000 -0.00004 -0.00003 0.51554 X34 -0.86617 0.00000 0.00000 0.00005 0.00004 -0.86613 Y34 8.41373 0.00000 0.00000 0.00005 0.00005 8.41378 Z34 -1.44564 0.00000 0.00000 -0.00001 -0.00001 -1.44565 X35 -1.15656 0.00000 0.00000 0.00000 -0.00001 -1.15657 Y35 0.74287 0.00000 0.00000 -0.00001 -0.00001 0.74287 Z35 1.17123 0.00000 0.00000 0.00002 0.00002 1.17125 X36 -2.39876 0.00000 0.00000 -0.00001 -0.00001 -2.39877 Y36 1.47022 0.00000 0.00000 0.00002 0.00002 1.47024 Z36 -2.32539 0.00000 0.00000 0.00002 0.00002 -2.32537 X37 -2.02305 0.00000 0.00000 -0.00001 -0.00001 -2.02306 Y37 -0.37774 0.00000 0.00000 0.00002 0.00002 -0.37772 Z37 -3.10633 0.00000 0.00000 0.00001 0.00001 -3.10632 X38 -4.72432 0.00000 0.00000 0.00000 -0.00001 -4.72433 Y38 2.07926 0.00000 0.00000 0.00001 0.00001 2.07927 Z38 -1.37727 0.00000 0.00000 0.00003 0.00003 -1.37724 X39 1.46734 0.00000 0.00000 0.00000 0.00000 1.46734 Y39 0.16667 0.00000 0.00000 0.00000 0.00000 0.16667 Z39 1.51631 0.00000 0.00000 0.00001 0.00001 1.51632 X40 0.72170 0.00000 0.00000 0.00000 0.00000 0.72170 Y40 -0.56764 0.00000 0.00000 0.00000 0.00000 -0.56764 Z40 3.79370 0.00000 0.00000 0.00001 0.00001 3.79371 X41 -5.09374 0.00000 0.00000 -0.00001 -0.00001 -5.09375 Y41 4.04338 0.00000 0.00000 0.00001 0.00001 4.04339 Z41 -0.90573 0.00000 0.00000 0.00004 0.00004 -0.90569 X42 -6.72762 0.00000 0.00000 0.00000 0.00000 -6.72763 Y42 0.32961 0.00000 0.00000 0.00000 0.00000 0.32961 Z42 -0.76172 0.00000 0.00000 0.00001 0.00001 -0.76172 X43 -6.53003 0.00000 0.00000 0.00002 0.00001 -6.53002 Y43 -2.28333 0.00000 0.00000 0.00001 0.00001 -2.28333 Z43 -1.19532 0.00000 0.00000 -0.00001 -0.00001 -1.19532 X44 -8.93737 0.00000 0.00000 -0.00001 -0.00001 -8.93738 Y44 1.27360 0.00000 0.00000 -0.00002 -0.00002 1.27358 Z44 0.36294 0.00000 0.00000 0.00000 0.00000 0.36295 X45 -8.48058 0.00000 0.00000 0.00002 0.00002 -8.48056 Y45 -3.88731 0.00000 0.00000 -0.00001 -0.00001 -3.88732 Z45 -0.51925 0.00000 0.00000 -0.00002 -0.00002 -0.51928 X46 -4.85025 0.00000 0.00000 0.00003 0.00002 -4.85022 Y46 -3.06101 0.00000 0.00000 0.00003 0.00002 -3.06099 Z46 -2.06751 0.00000 0.00000 -0.00001 -0.00001 -2.06751 X47 -10.89132 0.00000 0.00000 0.00000 -0.00001 -10.89133 Y47 -0.33706 0.00000 0.00000 -0.00003 -0.00003 -0.33710 Z47 1.03133 0.00000 0.00000 -0.00001 -0.00002 1.03131 X48 -9.10337 0.00000 0.00000 -0.00002 -0.00002 -9.10339 Y48 3.28679 0.00000 0.00000 -0.00002 -0.00002 3.28677 Z48 0.70998 0.00000 0.00000 0.00001 0.00001 0.70999 X49 -10.66323 0.00000 0.00000 0.00001 0.00001 -10.66321 Y49 -2.91943 0.00000 0.00000 -0.00003 -0.00003 -2.91946 Z49 0.59456 0.00000 0.00000 -0.00003 -0.00003 0.59453 X50 -8.30903 0.00000 0.00000 0.00004 0.00004 -8.30900 Y50 -5.89905 0.00000 0.00000 -0.00001 -0.00001 -5.89906 Z50 -0.85740 0.00000 0.00000 -0.00003 -0.00003 -0.85744 X51 -12.58741 0.00000 0.00000 -0.00001 -0.00001 -12.58742 Y51 0.41460 0.00000 0.00000 -0.00005 -0.00005 0.41456 Z51 1.89666 0.00000 0.00000 -0.00002 -0.00002 1.89664 X52 -12.18642 0.00000 0.00000 0.00002 0.00002 -12.18640 Y52 -4.18371 0.00000 0.00000 -0.00004 -0.00004 -4.18375 Z52 1.11990 0.00000 0.00000 -0.00004 -0.00004 1.11986 X53 -1.07969 0.00000 0.00000 0.00000 0.00000 -1.07969 Y53 2.94983 0.00000 0.00000 0.00002 0.00001 2.94984 Z53 -2.82937 0.00000 0.00000 0.00003 0.00003 -2.82933 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.066224D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 2229 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 20 12:15:37 2013.