Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/83880/Gau-17768.inp" -scrdir="/home/rzepa/run/83880/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17769. 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. 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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-Nov-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5787908.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) # scrf =(cpcm,solvent=water) integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=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=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; -------- TOVNIB02 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mn -0.47246 0.45995 -0.10197 Cl 1.86799 2.2473 3.7787 O -2.1528 -0.3643 0.16912 O 0.20401 -0.92365 0.8659 N -1.16532 2.15581 0.44112 N 1.2213 1.39723 0.09817 C -3.33406 0.16222 0.06161 C -4.47127 -0.67411 -0.18411 C -5.70864 -0.06428 -0.23541 H -6.58633 -0.66878 -0.42556 C -5.90325 1.31913 -0.05809 C -4.8213 2.12354 0.16214 H -4.9396 3.19367 0.29457 C -3.52438 1.56291 0.2114 C -2.43323 2.44195 0.45107 H -2.70661 3.47294 0.66175 C -0.15846 3.19571 0.74864 H 0.14432 3.04495 1.79224 C -0.58271 4.64357 0.53604 H -1.38677 4.91881 1.22243 H -0.95912 4.76895 -0.48672 C 0.61177 5.57409 0.77215 H 0.90324 5.52101 1.82745 H 0.30785 6.60504 0.57707 C 1.80915 5.19906 -0.09991 H 2.65183 5.86107 0.11174 H 1.5517 5.33762 -1.15662 C 2.22936 3.74665 0.13699 H 3.06272 3.48287 -0.52081 H 2.56046 3.62499 1.17422 C 1.04067 2.83657 -0.12431 H 0.72868 2.95311 -1.16794 C 2.32869 0.92285 0.55389 H 3.18375 1.5861 0.65598 C 2.53635 -0.44478 0.91074 C 3.84329 -0.87605 1.18807 H 4.66017 -0.16673 1.11805 C 4.07087 -2.18802 1.51115 C 2.99124 -3.08138 1.56266 H 3.20922 -4.11411 1.80143 C 1.68028 -2.70744 1.32091 C 1.44587 -1.33842 1.01336 O -0.39681 0.27624 -1.67896 H 5.07342 -2.54284 1.71405 H -6.90301 1.73215 -0.10467 C 0.58423 0.69408 -3.16737 C 1.89072 0.80842 -2.70102 H 2.30581 1.80568 -2.57835 C 2.75918 -0.29327 -2.40918 C 2.27442 -1.60181 -2.22294 C 4.14111 -0.05795 -2.27173 C 3.14965 -2.63865 -1.94889 H 1.20927 -1.79694 -2.26913 C 5.01041 -1.10208 -2.02203 H 4.5194 0.95271 -2.38251 C 4.51613 -2.39553 -1.85817 H 2.76556 -3.63868 -1.78783 H 6.07351 -0.91251 -1.93559 H 5.19654 -3.21119 -1.64427 C 0.52324 -3.71241 1.37012 C -4.29245 -2.18011 -0.41108 C -0.22369 -3.71494 0.02208 H -0.6578 -2.7421 -0.19944 H 0.45498 -3.99476 -0.78983 H -1.0358 -4.44749 0.05067 C -0.43526 -3.34142 2.51695 H 0.08836 -3.38112 3.47707 H -0.84426 -2.34092 2.38258 H -1.26657 -4.05226 2.55205 C 1.02168 -5.14203 1.62156 H 1.5232 -5.24002 2.5886 H 0.16386 -5.81956 1.62627 H 1.70675 -5.47909 0.83788 C -3.67977 -2.82918 0.84273 H -3.5633 -3.90617 0.68491 H -2.70185 -2.40882 1.06395 H -4.33353 -2.68181 1.70823 C -3.37949 -2.41151 -1.63163 H -3.84478 -2.00764 -2.5362 H -2.40688 -1.93907 -1.50001 H -3.22363 -3.48469 -1.77964 C -5.62875 -2.87974 -0.69354 H -6.32366 -2.7905 0.14667 H -6.11624 -2.48885 -1.59151 H -5.44282 -3.94477 -0.85604 H 0.31811 -0.25581 -3.618 H 0.05575 1.53821 -3.55859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 271 maximum allowed number of steps= 522. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.474860 0.501659 -0.214724 2 17 0 1.861945 2.441602 3.594199 3 8 0 -2.160835 -0.300810 0.085245 4 8 0 0.190256 -0.842675 0.814423 5 7 0 -1.159963 2.223166 0.252164 6 7 0 1.223497 1.437285 -0.048722 7 6 0 -3.338678 0.227134 -0.049330 8 6 0 -4.479765 -0.612690 -0.263100 9 6 0 -5.713439 0.001222 -0.345320 10 1 0 -6.593883 -0.606042 -0.512577 11 6 0 -5.900788 1.392039 -0.228507 12 6 0 -4.815051 2.199185 -0.039039 13 1 0 -4.927711 3.274668 0.046718 14 6 0 -3.521530 1.634014 0.039256 15 6 0 -2.426248 2.516496 0.244972 16 1 0 -2.694486 3.557113 0.409993 17 6 0 -0.148280 3.269749 0.518419 18 1 0 0.149926 3.162438 1.568692 19 6 0 -0.563505 4.709439 0.242030 20 1 0 -1.368413 5.018465 0.912873 21 1 0 -0.935558 4.792699 -0.786598 22 6 0 0.635412 5.642623 0.442363 23 1 0 0.922831 5.633464 1.500073 24 1 0 0.338078 6.665879 0.201896 25 6 0 1.833732 5.223715 -0.408178 26 1 0 2.679410 5.889553 -0.222050 27 1 0 1.580823 5.318025 -1.470850 28 6 0 2.244796 3.780566 -0.107329 29 1 0 3.078976 3.484052 -0.749986 30 1 0 2.571510 3.701891 0.935428 31 6 0 1.051876 2.866674 -0.333688 32 1 0 0.744262 2.939850 -1.382546 33 6 0 2.326537 0.976852 0.431208 34 1 0 3.184995 1.639130 0.507873 35 6 0 2.525115 -0.375254 0.847440 36 6 0 3.828583 -0.801418 1.148052 37 1 0 4.649741 -0.100322 1.050631 38 6 0 4.047522 -2.099489 1.528217 39 6 0 2.962638 -2.983796 1.614066 40 1 0 3.173877 -4.006459 1.897936 41 6 0 1.654704 -2.613348 1.351452 42 6 0 1.429197 -1.257581 0.984318 43 8 0 -0.394664 0.249724 -1.782038 44 1 0 5.047307 -2.450790 1.750015 45 1 0 -6.897999 1.808215 -0.296627 46 6 0 0.594023 0.597571 -3.283333 47 6 0 1.899481 0.724661 -2.817383 48 1 0 2.319820 1.723962 -2.736216 49 6 0 2.760598 -0.368228 -2.475056 50 6 0 2.267720 -1.664815 -2.234454 51 6 0 4.143357 -0.134868 -2.342631 52 6 0 3.136044 -2.693714 -1.912676 53 1 0 1.201645 -1.855841 -2.276236 54 6 0 5.005788 -1.172070 -2.044877 55 1 0 4.527791 0.867960 -2.495413 56 6 0 4.503560 -2.454494 -1.827329 57 1 0 2.745684 -3.683726 -1.710139 58 1 0 6.069641 -0.984859 -1.962652 59 1 0 5.178543 -3.263939 -1.575902 60 6 0 0.491778 -3.608835 1.439527 61 6 0 -4.308732 -2.128042 -0.424296 62 6 0 -0.250363 -3.665321 0.090020 63 1 0 -0.678127 -2.700545 -0.174848 64 1 0 0.429579 -3.983636 -0.706496 65 1 0 -1.066734 -4.391439 0.147066 66 6 0 -0.468656 -3.183446 2.565662 67 1 0 0.051317 -3.184629 3.528581 68 1 0 -0.871459 -2.187410 2.386762 69 1 0 -1.304133 -3.887485 2.628200 70 6 0 0.981157 -5.029030 1.754216 71 1 0 1.478673 -5.088023 2.726471 72 1 0 0.119469 -5.700958 1.784849 73 1 0 1.667069 -5.403347 0.988390 74 6 0 -3.704223 -2.725853 0.858627 75 1 0 -3.593341 -3.809271 0.747799 76 1 0 -2.724711 -2.301784 1.065242 77 1 0 -4.360203 -2.537690 1.714488 78 6 0 -3.392779 -2.416900 -1.630275 79 1 0 -3.852540 -2.049816 -2.553163 80 1 0 -2.417958 -1.944625 -1.515437 81 1 0 -3.242521 -3.496306 -1.731312 82 6 0 -5.647988 -2.831777 -0.681421 83 1 0 -6.345358 -2.702547 0.151523 84 1 0 -6.130049 -2.477252 -1.597243 85 1 0 -5.467563 -3.903831 -0.797182 86 1 0 0.324092 -0.369361 -3.693626 87 1 0 0.071761 1.426975 -3.712553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0911791 0.0746463 0.0546141 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6716.8644940017 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6716.7553105775 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= 87. 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= 1074 RedAO= T EigKep= 1.41D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74910027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-14 for 834. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3815 832. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-14 for 834. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 4991 4910. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02319 SCF Done: E(RwB97XD) = -3344.63090666 A.U. after 27 cycles NFock= 27 Conv=0.80D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1074 NBasis= 1074 NAE= 170 NBE= 170 NFC= 0 NFV= 0 NROrb= 1074 NOA= 170 NOB= 170 NVA= 904 NVB= 904 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 88 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T 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=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 264 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 261 vectors produced by pass 0 Test12= 1.54D-13 1.00D-09 XBig12= 1.03D-01 7.50D-02. AX will form 72 AO Fock derivatives at one time. 258 vectors produced by pass 1 Test12= 1.54D-13 1.00D-09 XBig12= 4.71D-02 4.25D-02. 258 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 2.46D-03 9.98D-03. 258 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 4.92D-05 8.44D-04. 258 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 6.21D-07 6.08D-05. 258 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 5.16D-09 6.57D-06. 246 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 3.91D-11 5.18D-07. 108 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 2.54D-13 4.20D-08. 11 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 8.96D-15 4.36D-09. 8 vectors produced by pass 9 Test12= 1.54D-13 1.00D-09 XBig12= 6.31D-15 3.12D-09. 4 vectors produced by pass 10 Test12= 1.54D-13 1.00D-09 XBig12= 2.23D-15 1.45D-09. 4 vectors produced by pass 11 Test12= 1.54D-13 1.00D-09 XBig12= 3.39D-15 2.51D-09. 4 vectors produced by pass 12 Test12= 1.54D-13 1.00D-09 XBig12= 3.17D-15 2.37D-09. 3 vectors produced by pass 13 Test12= 1.54D-13 1.00D-09 XBig12= 1.19D-15 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1939 with 264 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.76479-101.60923 -27.54374 -23.62701 -23.60859 Alpha occ. eigenvalues -- -23.59965 -19.31920 -19.26562 -19.24740 -14.49275 Alpha occ. eigenvalues -- -14.48829 -10.37324 -10.37047 -10.36899 -10.36642 Alpha occ. eigenvalues -- -10.34009 -10.33754 -10.33739 -10.33613 -10.31850 Alpha occ. eigenvalues -- -10.30970 -10.30927 -10.30764 -10.30640 -10.30622 Alpha occ. eigenvalues -- -10.30389 -10.30360 -10.30356 -10.30216 -10.30127 Alpha occ. eigenvalues -- -10.30114 -10.30059 -10.29997 -10.29949 -10.29793 Alpha occ. eigenvalues -- -10.29397 -10.29120 -10.29063 -10.28757 -10.28560 Alpha occ. eigenvalues -- -10.28522 -10.26817 -10.26743 -10.26245 -10.26223 Alpha occ. eigenvalues -- -10.26144 -10.25905 -9.47762 -7.22052 -7.22049 Alpha occ. eigenvalues -- -7.22036 -3.35346 -2.23457 -2.19821 -2.18269 Alpha occ. eigenvalues -- -1.15014 -1.14042 -1.09009 -1.07847 -1.06336 Alpha occ. eigenvalues -- -0.98700 -0.97515 -0.96961 -0.95155 -0.92641 Alpha occ. eigenvalues -- -0.92494 -0.91990 -0.88994 -0.87909 -0.86735 Alpha occ. eigenvalues -- -0.85425 -0.84870 -0.84758 -0.83910 -0.83501 Alpha occ. eigenvalues -- -0.79525 -0.78614 -0.78526 -0.78003 -0.77707 Alpha occ. eigenvalues -- -0.77048 -0.76779 -0.75039 -0.72919 -0.72432 Alpha occ. eigenvalues -- -0.72163 -0.71844 -0.71394 -0.68377 -0.67949 Alpha occ. eigenvalues -- -0.67448 -0.66148 -0.65524 -0.64581 -0.63216 Alpha occ. eigenvalues -- -0.62871 -0.61428 -0.61012 -0.60377 -0.59553 Alpha occ. eigenvalues -- -0.59103 -0.57944 -0.57274 -0.56885 -0.56665 Alpha occ. eigenvalues -- -0.56381 -0.56091 -0.55696 -0.55355 -0.54888 Alpha occ. eigenvalues -- -0.54376 -0.54185 -0.53825 -0.53666 -0.53366 Alpha occ. eigenvalues -- -0.52880 -0.52437 -0.52308 -0.52111 -0.52063 Alpha occ. eigenvalues -- -0.51854 -0.51050 -0.50438 -0.50047 -0.49798 Alpha occ. eigenvalues -- -0.48699 -0.48549 -0.48341 -0.47869 -0.47651 Alpha occ. eigenvalues -- -0.47311 -0.46866 -0.46358 -0.46240 -0.45802 Alpha occ. eigenvalues -- -0.45765 -0.45477 -0.45279 -0.45191 -0.45048 Alpha occ. eigenvalues -- -0.44793 -0.44477 -0.44345 -0.43708 -0.43518 Alpha occ. eigenvalues -- -0.43399 -0.43112 -0.42825 -0.42581 -0.42078 Alpha occ. eigenvalues -- -0.41679 -0.41180 -0.41150 -0.40838 -0.40654 Alpha occ. eigenvalues -- -0.40075 -0.39443 -0.39048 -0.38348 -0.37310 Alpha occ. eigenvalues -- -0.35309 -0.34777 -0.33983 -0.33432 -0.32756 Alpha occ. eigenvalues -- -0.32610 -0.32261 -0.30849 -0.29911 -0.29002 Alpha virt. eigenvalues -- -0.09007 -0.03729 -0.02504 -0.00828 -0.00006 Alpha virt. eigenvalues -- 0.03198 0.04477 0.04987 0.06583 0.06907 Alpha virt. eigenvalues -- 0.09714 0.10269 0.10528 0.11039 0.11603 Alpha virt. eigenvalues -- 0.12282 0.12547 0.12872 0.13095 0.13478 Alpha virt. eigenvalues -- 0.13740 0.14262 0.14888 0.15214 0.15846 Alpha virt. eigenvalues -- 0.16165 0.16552 0.17035 0.17167 0.17624 Alpha virt. eigenvalues -- 0.17683 0.17982 0.18447 0.18494 0.18920 Alpha virt. eigenvalues -- 0.19258 0.19719 0.19949 0.20427 0.20811 Alpha virt. eigenvalues -- 0.21149 0.21281 0.21306 0.21980 0.22157 Alpha virt. eigenvalues -- 0.22231 0.22392 0.22667 0.23006 0.23489 Alpha virt. eigenvalues -- 0.23782 0.24141 0.24381 0.24417 0.24652 Alpha virt. eigenvalues -- 0.24781 0.25147 0.25299 0.25655 0.26323 Alpha virt. eigenvalues -- 0.26558 0.26766 0.27515 0.27791 0.28012 Alpha virt. eigenvalues -- 0.28520 0.28756 0.29228 0.29366 0.29883 Alpha virt. eigenvalues -- 0.30123 0.30403 0.31151 0.31516 0.31892 Alpha virt. eigenvalues -- 0.32065 0.32306 0.32959 0.33265 0.33627 Alpha virt. eigenvalues -- 0.33753 0.34018 0.34359 0.34738 0.35062 Alpha virt. eigenvalues -- 0.35384 0.35629 0.36241 0.36484 0.36743 Alpha virt. eigenvalues -- 0.37262 0.37459 0.37745 0.37887 0.38882 Alpha virt. eigenvalues -- 0.39045 0.39229 0.39928 0.40203 0.40779 Alpha virt. eigenvalues -- 0.41163 0.41569 0.41661 0.41750 0.42062 Alpha virt. eigenvalues -- 0.42633 0.42827 0.43374 0.43520 0.43887 Alpha virt. eigenvalues -- 0.44086 0.44697 0.44757 0.45185 0.45321 Alpha virt. eigenvalues -- 0.45619 0.45706 0.46058 0.46477 0.46910 Alpha virt. eigenvalues -- 0.47181 0.47559 0.47660 0.47695 0.48245 Alpha virt. eigenvalues -- 0.48491 0.48583 0.49151 0.49567 0.49978 Alpha virt. eigenvalues -- 0.50525 0.50765 0.51045 0.51180 0.51614 Alpha virt. eigenvalues -- 0.51798 0.51910 0.52654 0.52722 0.53216 Alpha virt. eigenvalues -- 0.53679 0.53840 0.54694 0.54783 0.55071 Alpha virt. eigenvalues -- 0.55800 0.56072 0.56385 0.56810 0.57122 Alpha virt. eigenvalues -- 0.57736 0.58247 0.58357 0.58458 0.58642 Alpha virt. eigenvalues -- 0.59465 0.59664 0.60053 0.60394 0.60589 Alpha virt. eigenvalues -- 0.61044 0.61431 0.62267 0.62338 0.62711 Alpha virt. eigenvalues -- 0.62940 0.63260 0.63659 0.64163 0.64416 Alpha virt. eigenvalues -- 0.64537 0.65131 0.65250 0.65753 0.65921 Alpha virt. eigenvalues -- 0.66294 0.66345 0.66548 0.66637 0.66876 Alpha virt. eigenvalues -- 0.67061 0.67377 0.67461 0.67554 0.68087 Alpha virt. eigenvalues -- 0.68258 0.68572 0.68604 0.68799 0.69070 Alpha virt. eigenvalues -- 0.69211 0.69337 0.69574 0.69832 0.70075 Alpha virt. eigenvalues -- 0.70145 0.70286 0.70910 0.70943 0.71202 Alpha virt. eigenvalues -- 0.71348 0.71453 0.71837 0.72006 0.72151 Alpha virt. eigenvalues -- 0.72455 0.72579 0.72607 0.73001 0.73341 Alpha virt. eigenvalues -- 0.73561 0.74051 0.74225 0.74510 0.74611 Alpha virt. eigenvalues -- 0.74990 0.75150 0.75457 0.76062 0.76387 Alpha virt. eigenvalues -- 0.76811 0.76933 0.77238 0.77347 0.77895 Alpha virt. eigenvalues -- 0.78149 0.78410 0.78854 0.79149 0.79455 Alpha virt. eigenvalues -- 0.79675 0.79881 0.80688 0.81450 0.81832 Alpha virt. eigenvalues -- 0.82327 0.82460 0.82831 0.83502 0.83612 Alpha virt. eigenvalues -- 0.84372 0.84806 0.85446 0.85758 0.86291 Alpha virt. eigenvalues -- 0.86339 0.86960 0.87295 0.87871 0.88565 Alpha virt. eigenvalues -- 0.89276 0.89521 0.90340 0.91497 0.91576 Alpha virt. eigenvalues -- 0.92214 0.92509 0.92964 0.93327 0.94202 Alpha virt. eigenvalues -- 0.94446 0.94889 0.95304 0.95490 0.96246 Alpha virt. eigenvalues -- 0.97381 0.97506 0.98263 0.98861 0.99592 Alpha virt. eigenvalues -- 1.00096 1.00552 1.00679 1.01351 1.01885 Alpha virt. eigenvalues -- 1.02068 1.02950 1.03324 1.03846 1.04457 Alpha virt. eigenvalues -- 1.04566 1.05000 1.05227 1.05404 1.05596 Alpha virt. eigenvalues -- 1.06371 1.06526 1.07017 1.07247 1.07322 Alpha virt. eigenvalues -- 1.07957 1.08207 1.08446 1.09617 1.10086 Alpha virt. eigenvalues -- 1.10703 1.11014 1.11121 1.11544 1.12307 Alpha virt. eigenvalues -- 1.12856 1.13052 1.13296 1.13778 1.15128 Alpha virt. eigenvalues -- 1.15733 1.16094 1.16183 1.16971 1.17309 Alpha virt. eigenvalues -- 1.17743 1.17941 1.18509 1.19160 1.19942 Alpha virt. eigenvalues -- 1.20030 1.20613 1.20976 1.21661 1.21897 Alpha virt. eigenvalues -- 1.22663 1.23138 1.23628 1.24468 1.24869 Alpha virt. eigenvalues -- 1.25175 1.25593 1.25955 1.26887 1.27362 Alpha virt. eigenvalues -- 1.27756 1.28750 1.29695 1.29892 1.30738 Alpha virt. eigenvalues -- 1.31613 1.32172 1.32456 1.33145 1.33270 Alpha virt. eigenvalues -- 1.33940 1.34201 1.34915 1.35504 1.36394 Alpha virt. eigenvalues -- 1.37080 1.38048 1.38937 1.39418 1.42875 Alpha virt. eigenvalues -- 1.43851 1.44195 1.44941 1.46010 1.46244 Alpha virt. eigenvalues -- 1.46459 1.47187 1.47726 1.47906 1.48691 Alpha virt. eigenvalues -- 1.49312 1.49610 1.50022 1.50508 1.51184 Alpha virt. eigenvalues -- 1.51617 1.52132 1.52794 1.52964 1.53752 Alpha virt. eigenvalues -- 1.53876 1.54073 1.54221 1.54699 1.54901 Alpha virt. eigenvalues -- 1.55540 1.56191 1.56285 1.56315 1.56659 Alpha virt. eigenvalues -- 1.57028 1.57173 1.57534 1.57671 1.58208 Alpha virt. eigenvalues -- 1.58280 1.58608 1.58734 1.58961 1.59326 Alpha virt. eigenvalues -- 1.59729 1.59890 1.60118 1.60788 1.60951 Alpha virt. eigenvalues -- 1.61145 1.61329 1.61666 1.62163 1.62809 Alpha virt. eigenvalues -- 1.62862 1.63243 1.63584 1.63785 1.64239 Alpha virt. eigenvalues -- 1.64648 1.64764 1.65344 1.65561 1.66555 Alpha virt. eigenvalues -- 1.66783 1.67166 1.67436 1.67589 1.67775 Alpha virt. eigenvalues -- 1.68504 1.68863 1.69405 1.69828 1.70317 Alpha virt. eigenvalues -- 1.70674 1.70783 1.70981 1.71290 1.71869 Alpha virt. eigenvalues -- 1.72199 1.72738 1.73020 1.73502 1.73905 Alpha virt. eigenvalues -- 1.74019 1.74318 1.75030 1.75389 1.75690 Alpha virt. eigenvalues -- 1.75752 1.76572 1.76836 1.76954 1.77651 Alpha virt. eigenvalues -- 1.77803 1.78271 1.78892 1.79584 1.79764 Alpha virt. eigenvalues -- 1.80359 1.80611 1.80890 1.81053 1.81725 Alpha virt. eigenvalues -- 1.81810 1.81982 1.82372 1.82813 1.83084 Alpha virt. eigenvalues -- 1.83228 1.83344 1.83848 1.83952 1.84610 Alpha virt. eigenvalues -- 1.85177 1.85500 1.85702 1.86321 1.86681 Alpha virt. eigenvalues -- 1.87009 1.87262 1.87499 1.88403 1.88637 Alpha virt. eigenvalues -- 1.89154 1.90044 1.90345 1.91358 1.91714 Alpha virt. eigenvalues -- 1.91972 1.92142 1.92654 1.93166 1.93441 Alpha virt. eigenvalues -- 1.93572 1.94002 1.94809 1.95666 1.95742 Alpha virt. eigenvalues -- 1.96071 1.96505 1.96852 1.97429 1.97866 Alpha virt. eigenvalues -- 1.98410 1.98822 1.99058 1.99677 1.99964 Alpha virt. eigenvalues -- 2.00393 2.00657 2.00934 2.01298 2.01740 Alpha virt. eigenvalues -- 2.01865 2.02349 2.02379 2.03457 2.03630 Alpha virt. eigenvalues -- 2.04035 2.04456 2.04830 2.05071 2.05402 Alpha virt. eigenvalues -- 2.05907 2.06009 2.06744 2.07245 2.07640 Alpha virt. eigenvalues -- 2.08415 2.08608 2.09263 2.09634 2.10082 Alpha virt. eigenvalues -- 2.11250 2.11737 2.12193 2.12396 2.13458 Alpha virt. eigenvalues -- 2.14050 2.14832 2.15841 2.15906 2.16329 Alpha virt. eigenvalues -- 2.16526 2.18363 2.18561 2.18803 2.19712 Alpha virt. eigenvalues -- 2.19922 2.20408 2.20847 2.21479 2.21923 Alpha virt. eigenvalues -- 2.22002 2.22757 2.22946 2.24446 2.25135 Alpha virt. eigenvalues -- 2.25687 2.26896 2.26992 2.27889 2.28239 Alpha virt. eigenvalues -- 2.28963 2.29626 2.30084 2.30927 2.31198 Alpha virt. eigenvalues -- 2.31352 2.31552 2.31981 2.32554 2.33026 Alpha virt. eigenvalues -- 2.33437 2.33877 2.34771 2.35185 2.36375 Alpha virt. eigenvalues -- 2.36813 2.37223 2.37845 2.38221 2.38945 Alpha virt. eigenvalues -- 2.39449 2.39922 2.40215 2.40705 2.41529 Alpha virt. eigenvalues -- 2.41654 2.42536 2.43061 2.43487 2.43878 Alpha virt. eigenvalues -- 2.44904 2.45332 2.46271 2.46331 2.46785 Alpha virt. eigenvalues -- 2.46990 2.47617 2.47979 2.48229 2.49096 Alpha virt. eigenvalues -- 2.49484 2.49858 2.50624 2.51015 2.51894 Alpha virt. eigenvalues -- 2.52291 2.52645 2.54784 2.55242 2.55547 Alpha virt. eigenvalues -- 2.55807 2.56633 2.56992 2.57254 2.57682 Alpha virt. eigenvalues -- 2.58197 2.58924 2.59670 2.60139 2.60208 Alpha virt. eigenvalues -- 2.60620 2.61097 2.61388 2.61914 2.62215 Alpha virt. eigenvalues -- 2.62509 2.62766 2.63769 2.64244 2.64560 Alpha virt. eigenvalues -- 2.64960 2.65321 2.65788 2.66101 2.66442 Alpha virt. eigenvalues -- 2.67284 2.67648 2.68130 2.68765 2.68994 Alpha virt. eigenvalues -- 2.69522 2.69893 2.70297 2.70519 2.70869 Alpha virt. eigenvalues -- 2.71283 2.71630 2.71884 2.72092 2.72490 Alpha virt. eigenvalues -- 2.72913 2.73495 2.74034 2.74361 2.75192 Alpha virt. eigenvalues -- 2.75229 2.75946 2.76505 2.77127 2.77419 Alpha virt. eigenvalues -- 2.77722 2.77853 2.78317 2.78658 2.79068 Alpha virt. eigenvalues -- 2.79379 2.80274 2.80597 2.80760 2.81209 Alpha virt. eigenvalues -- 2.81368 2.81637 2.82156 2.82426 2.83292 Alpha virt. eigenvalues -- 2.83545 2.84154 2.84181 2.84601 2.84884 Alpha virt. eigenvalues -- 2.85433 2.85661 2.86524 2.87218 2.87333 Alpha virt. eigenvalues -- 2.88014 2.88400 2.88662 2.89124 2.89814 Alpha virt. eigenvalues -- 2.90128 2.90683 2.91007 2.91389 2.91663 Alpha virt. eigenvalues -- 2.92499 2.92853 2.93284 2.94564 2.95056 Alpha virt. eigenvalues -- 2.95301 2.95598 2.96839 2.97178 2.97634 Alpha virt. eigenvalues -- 2.98234 2.98354 2.98949 3.00049 3.00365 Alpha virt. eigenvalues -- 3.01025 3.01372 3.02308 3.02711 3.03593 Alpha virt. eigenvalues -- 3.04697 3.04892 3.05745 3.06211 3.07134 Alpha virt. eigenvalues -- 3.07482 3.08129 3.08366 3.10183 3.11081 Alpha virt. eigenvalues -- 3.11452 3.12364 3.13204 3.14415 3.14817 Alpha virt. eigenvalues -- 3.15701 3.16074 3.18259 3.18545 3.18953 Alpha virt. eigenvalues -- 3.19967 3.20824 3.21295 3.22009 3.22340 Alpha virt. eigenvalues -- 3.23595 3.24008 3.24690 3.27025 3.27466 Alpha virt. eigenvalues -- 3.28239 3.28762 3.30023 3.30896 3.31357 Alpha virt. eigenvalues -- 3.31760 3.32859 3.34779 3.35088 3.35980 Alpha virt. eigenvalues -- 3.36536 3.37653 3.38862 3.39383 3.40177 Alpha virt. eigenvalues -- 3.40473 3.43634 3.45226 3.46019 3.46589 Alpha virt. eigenvalues -- 3.47402 3.50175 3.51528 3.52790 3.53465 Alpha virt. eigenvalues -- 3.55345 3.56669 3.59732 3.60525 3.61841 Alpha virt. eigenvalues -- 3.63017 3.63637 3.64170 3.66846 3.67559 Alpha virt. eigenvalues -- 3.71109 3.72086 3.73760 3.74252 3.77720 Alpha virt. eigenvalues -- 3.79955 3.80245 3.81514 3.82079 3.83372 Alpha virt. eigenvalues -- 3.87597 3.87781 3.87949 3.88142 3.88665 Alpha virt. eigenvalues -- 3.89542 3.89645 3.90360 3.90614 3.91101 Alpha virt. eigenvalues -- 3.91441 3.91793 3.92252 3.92309 3.94384 Alpha virt. eigenvalues -- 3.95285 3.95713 3.96790 3.97560 3.98439 Alpha virt. eigenvalues -- 3.99338 4.07404 4.08729 4.11963 4.13113 Alpha virt. eigenvalues -- 4.14540 4.15146 4.19549 4.19953 4.20290 Alpha virt. eigenvalues -- 4.22653 4.23228 4.24594 4.24796 4.27759 Alpha virt. eigenvalues -- 4.34558 4.35728 4.36594 4.38985 4.39265 Alpha virt. eigenvalues -- 4.39618 4.40176 4.43788 4.46073 4.48953 Alpha virt. eigenvalues -- 4.52415 4.54785 4.55957 4.58023 4.59555 Alpha virt. eigenvalues -- 4.92003 4.92398 4.92934 4.99092 5.03439 Alpha virt. eigenvalues -- 5.11439 5.13770 5.15576 5.17936 5.33974 Alpha virt. eigenvalues -- 5.40828 5.48462 5.52876 5.54515 5.59021 Alpha virt. eigenvalues -- 5.65417 5.78989 5.80168 6.11670 7.64079 Alpha virt. eigenvalues -- 7.71838 7.82566 9.64350 23.64812 23.65826 Alpha virt. eigenvalues -- 23.67157 23.68435 23.91844 23.92920 23.93384 Alpha virt. eigenvalues -- 23.93958 23.94788 24.00181 24.01811 24.02495 Alpha virt. eigenvalues -- 24.02922 24.03444 24.04257 24.05641 24.05877 Alpha virt. eigenvalues -- 24.06568 24.07574 24.07774 24.08428 24.08897 Alpha virt. eigenvalues -- 24.09367 24.09789 24.10170 24.12011 24.12412 Alpha virt. eigenvalues -- 24.14690 24.16001 24.17461 24.18785 24.23331 Alpha virt. eigenvalues -- 24.23874 24.24111 24.32071 24.32547 24.32726 Alpha virt. eigenvalues -- 25.66132 25.68585 25.76253 31.04034 31.08117 Alpha virt. eigenvalues -- 31.13804 35.71911 35.75283 49.92123 50.11976 Alpha virt. eigenvalues -- 50.15043 134.37768 215.66376 713.76061 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.539080 2 Cl -0.968398 3 O -0.588464 4 O -0.585057 5 N -0.656412 6 N -0.574214 7 C 0.333328 8 C -0.067125 9 C -0.082263 10 H 0.137012 11 C -0.139906 12 C -0.063510 13 H 0.130173 14 C -0.238529 15 C 0.320317 16 H 0.173009 17 C 0.043908 18 H 0.206803 19 C -0.268537 20 H 0.153409 21 H 0.150421 22 C -0.239396 23 H 0.132898 24 H 0.141703 25 C -0.233606 26 H 0.141177 27 H 0.131930 28 C -0.272000 29 H 0.153504 30 H 0.159704 31 C -0.048745 32 H 0.175782 33 C 0.299443 34 H 0.169088 35 C -0.183617 36 C -0.055000 37 H 0.130642 38 C -0.122566 39 C -0.087432 40 H 0.136237 41 C -0.037255 42 C 0.307759 43 O -0.477871 44 H 0.126977 45 H 0.126053 46 C -0.132027 47 C -0.083041 48 H 0.177425 49 C -0.089678 50 C -0.103310 51 C -0.079941 52 C -0.106506 53 H 0.146043 54 C -0.115507 55 H 0.138985 56 C -0.089736 57 H 0.145463 58 H 0.136982 59 H 0.139050 60 C -0.240670 61 C -0.242690 62 C -0.294297 63 H 0.137208 64 H 0.114941 65 H 0.119919 66 C -0.290420 67 H 0.116326 68 H 0.145181 69 H 0.121747 70 C -0.314976 71 H 0.127126 72 H 0.129313 73 H 0.128452 74 C -0.290411 75 H 0.114412 76 H 0.157278 77 H 0.111695 78 C -0.286401 79 H 0.114892 80 H 0.139190 81 H 0.117154 82 C -0.313708 83 H 0.126922 84 H 0.126728 85 H 0.128373 86 H 0.190595 87 H 0.191467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.539080 2 Cl -0.968398 3 O -0.588464 4 O -0.585057 5 N -0.656412 6 N -0.574214 7 C 0.333328 8 C -0.067125 9 C 0.054749 11 C -0.013853 12 C 0.066663 14 C -0.238529 15 C 0.493326 17 C 0.250710 19 C 0.035293 22 C 0.035204 25 C 0.039501 28 C 0.041208 31 C 0.127037 33 C 0.468531 35 C -0.183617 36 C 0.075642 38 C 0.004410 39 C 0.048805 41 C -0.037255 42 C 0.307759 43 O -0.477871 46 C 0.250035 47 C 0.094385 49 C -0.089678 50 C 0.042734 51 C 0.059044 52 C 0.038957 54 C 0.021475 56 C 0.049314 60 C -0.240670 61 C -0.242690 62 C 0.077771 66 C 0.092834 70 C 0.069915 74 C 0.092974 78 C 0.084835 82 C 0.068315 APT charges: 1 1 Mn 1.149842 2 Cl -0.988988 3 O -0.779578 4 O -0.597654 5 N -0.846224 6 N -0.515239 7 C 0.192766 8 C -0.277527 9 C -0.654698 10 H 1.135880 11 C -0.748146 12 C -0.853694 13 H 0.804260 14 C -0.200771 15 C -0.190958 16 H 0.826031 17 C -0.134465 18 H 0.388503 19 C -0.977872 20 H 0.614700 21 H 0.363112 22 C -1.520690 23 H 0.339072 24 H 1.068279 25 C -1.412097 26 H 0.993981 27 H 0.328168 28 C -0.769903 29 H 0.442791 30 H 0.355690 31 C -0.147179 32 H 0.383678 33 C -0.177878 34 H 0.746419 35 C -0.183874 36 C -0.693354 37 H 0.717680 38 C -0.692533 39 C -0.648777 40 H 0.981683 41 C -0.012774 42 C 0.011970 43 O -0.209036 44 H 1.132214 45 H 1.351880 46 C -0.973104 47 C -0.458223 48 H 0.512338 49 C -0.271481 50 C -0.318571 51 C -0.715955 52 C -0.462093 53 H -0.010544 54 C -0.699048 55 H 0.615726 56 C -0.679628 57 H 0.468521 58 H 1.114787 59 H 1.059019 60 C -0.189947 61 C -0.155257 62 C -0.719179 63 H -0.140342 64 H 0.386463 65 H 0.644671 66 C -0.969260 67 H 0.562087 68 H -0.172366 69 H 0.633034 70 C -1.909966 71 H 0.605067 72 H 0.630026 73 H 0.438012 74 C -0.745943 75 H 0.583485 76 H -0.305029 77 H 0.612069 78 C -0.610123 79 H 0.555921 80 H -0.318364 81 H 0.564905 82 C -2.146753 83 H 0.673235 84 H 0.587263 85 H 0.559822 86 H 0.425615 87 H 0.644419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.149842 2 Cl -0.988988 3 O -0.779578 4 O -0.597654 5 N -0.846224 6 N -0.515239 7 C 0.192766 8 C -0.277527 9 C 0.481182 11 C 0.603734 12 C -0.049434 14 C -0.200771 15 C 0.635073 17 C 0.254038 19 C -0.000060 22 C -0.113339 25 C -0.089947 28 C 0.028579 31 C 0.236498 33 C 0.568541 35 C -0.183874 36 C 0.024326 38 C 0.439680 39 C 0.332906 41 C -0.012774 42 C 0.011970 43 O -0.209036 46 C 0.096930 47 C 0.054114 49 C -0.271481 50 C -0.329115 51 C -0.100229 52 C 0.006428 54 C 0.415740 56 C 0.379391 60 C -0.189947 61 C -0.155257 62 C 0.171614 66 C 0.053496 70 C -0.236860 74 C 0.144583 78 C 0.192339 82 C -0.326434 Electronic spatial extent (au): = 21919.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1994 Y= -1.9282 Z= -20.0288 Tot= 20.1571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -230.5705 YY= -241.4664 ZZ= -328.3888 XY= -29.3398 XZ= -33.9372 YZ= -42.8866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.2381 YY= 25.3421 ZZ= -61.5802 XY= -29.3398 XZ= -33.9372 YZ= -42.8866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.2495 YYY= 57.2387 ZZZ= -290.4608 XYY= -31.7590 XXY= -22.3574 XXZ= -91.9439 XZZ= -107.6591 YZZ= -122.5872 YYZ= -104.3838 XYZ= -95.8144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12645.3377 YYYY= -10686.3377 ZZZZ= -5351.5934 XXXY= -420.8546 XXXZ= -163.1269 YYYX= -346.6952 YYYZ= -315.8590 ZZZX= -421.6600 ZZZY= -686.6177 XXYY= -3983.3900 XXZZ= -3477.5149 YYZZ= -3000.9202 XXYZ= -191.9885 YYXZ= -209.9363 ZZXY= -248.9346 N-N= 6.716755310578D+03 E-N=-2.129462790139D+04 KE= 3.335688309321D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 693.443 -39.915 571.042 -21.499 -28.032 478.953 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.001296650 -0.000979746 -0.006212141 2 17 -0.000094722 -0.000031325 -0.000027972 3 8 0.001280396 -0.000021414 0.000210202 4 8 -0.000428108 0.000361833 0.000091041 5 7 -0.000211426 -0.000569123 -0.000462997 6 7 -0.000186982 0.000275755 0.000472783 7 6 -0.000665086 0.000370150 0.000123673 8 6 0.000206953 -0.000045614 0.000030170 9 6 -0.000055792 0.000105803 0.000002790 10 1 0.000019232 -0.000003345 0.000004739 11 6 0.000030384 -0.000097965 -0.000014847 12 6 0.000028566 0.000017087 0.000061757 13 1 0.000000432 -0.000017768 -0.000002195 14 6 -0.000001756 -0.000138910 -0.000144605 15 6 -0.000007955 -0.000036457 0.000018201 16 1 -0.000019592 -0.000056229 0.000074523 17 6 0.000323114 -0.000028257 0.000370415 18 1 -0.000051989 0.000007675 0.000023265 19 6 -0.000140967 0.000011337 -0.000043455 20 1 0.000079657 0.000041587 0.000022663 21 1 0.000022334 0.000014251 0.000104297 22 6 0.000037033 -0.000032843 0.000038196 23 1 -0.000003291 0.000005848 -0.000000168 24 1 -0.000008750 -0.000014302 0.000000606 25 6 0.000012961 0.000059339 -0.000003905 26 1 0.000000968 -0.000011426 0.000018480 27 1 0.000024827 0.000013876 0.000062594 28 6 0.000100416 -0.000107351 0.000084929 29 1 -0.000022446 -0.000023124 0.000040461 30 1 0.000041986 0.000003560 0.000014744 31 6 -0.000548823 0.000093159 -0.000476529 32 1 -0.000262190 -0.000111974 -0.001324254 33 6 0.000082500 -0.000325024 0.000347429 34 1 -0.000066828 0.000010804 -0.000034072 35 6 -0.000000350 0.000081954 -0.000051231 36 6 0.000066394 -0.000017654 -0.000034040 37 1 -0.000022106 0.000012807 0.000000271 38 6 -0.000029681 0.000014375 0.000016614 39 6 0.000006997 0.000013705 -0.000000530 40 1 0.000012013 0.000025670 -0.000003747 41 6 -0.000090507 0.000024709 -0.000030804 42 6 0.000341212 -0.000200866 0.000090806 43 8 -0.007801509 0.002289099 0.007843378 44 1 -0.000006678 0.000006506 -0.000003791 45 1 0.000008768 -0.000000264 0.000001022 46 6 0.014136630 -0.017989635 0.002242063 47 6 -0.002984982 0.006989234 -0.004489707 48 1 0.000318061 -0.000616960 0.000149013 49 6 0.000308299 -0.001128633 0.000518930 50 6 0.000079361 0.000325406 -0.000149993 51 6 -0.000346305 0.000173726 -0.000053713 52 6 -0.000016510 -0.000099382 0.000026061 53 1 -0.000000899 -0.000159502 -0.000010500 54 6 0.000067857 -0.000152899 -0.000001814 55 1 -0.000019373 0.000001014 0.000017059 56 6 -0.000042150 0.000168545 -0.000000771 57 1 0.000006755 0.000015067 0.000020048 58 1 -0.000019310 0.000003188 -0.000012744 59 1 -0.000008442 0.000003218 -0.000000781 60 6 0.000001733 -0.000093954 0.000018496 61 6 -0.000033887 -0.000061273 -0.000004066 62 6 0.000013907 -0.000028800 -0.000018964 63 1 -0.000023820 0.000061749 0.000006536 64 1 0.000011598 0.000013294 -0.000014913 65 1 0.000005686 0.000016824 -0.000001164 66 6 -0.000004664 0.000019955 0.000003699 67 1 -0.000007114 0.000006194 -0.000010044 68 1 -0.000028891 0.000108877 -0.000017920 69 1 0.000014410 0.000002028 -0.000004849 70 6 0.000013640 -0.000001987 -0.000003684 71 1 0.000000017 0.000000744 -0.000002542 72 1 0.000004916 0.000005221 -0.000003567 73 1 -0.000021112 -0.000015727 -0.000003692 74 6 -0.000018170 -0.000008435 0.000003653 75 1 0.000002143 0.000011599 -0.000008592 76 1 0.000034401 0.000030463 0.000058989 77 1 0.000011935 0.000000722 -0.000002723 78 6 -0.000038871 0.000006405 -0.000002831 79 1 0.000010335 -0.000002161 0.000011183 80 1 0.000040820 -0.000006542 0.000003180 81 1 0.000004006 0.000009077 0.000010470 82 6 -0.000009486 0.000005518 0.000002387 83 1 0.000005896 -0.000000734 -0.000003224 84 1 -0.000001184 0.000006692 0.000011204 85 1 0.000004396 0.000007266 0.000002658 86 1 -0.001627089 0.001992559 -0.001380198 87 1 -0.003140800 0.009392132 0.001798599 ------------------------------------------------------------------- Cartesian Forces: Max 0.017989635 RMS 0.001851241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20520 0.00006 0.00011 0.00016 0.00022 Eigenvalues --- 0.00029 0.00051 0.00058 0.00087 0.00089 Eigenvalues --- 0.00108 0.00112 0.00123 0.00153 0.00164 Eigenvalues --- 0.00170 0.00189 0.00231 0.00239 0.00282 Eigenvalues --- 0.00287 0.00323 0.00342 0.00397 0.00450 Eigenvalues --- 0.00472 0.00516 0.00526 0.00550 0.00572 Eigenvalues --- 0.00620 0.00664 0.00742 0.00787 0.00814 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01355 0.01493 Eigenvalues --- 0.01548 0.01648 0.01698 0.01830 0.01936 Eigenvalues --- 0.01985 0.02034 0.02162 0.02173 0.02421 Eigenvalues --- 0.02488 0.02702 0.02830 0.02972 0.03240 Eigenvalues --- 0.03429 0.03580 0.03638 0.03767 0.03873 Eigenvalues --- 0.04300 0.04540 0.04565 0.04688 0.04866 Eigenvalues --- 0.04905 0.04979 0.05049 0.05321 0.05331 Eigenvalues --- 0.05400 0.05481 0.05521 0.05526 0.05541 Eigenvalues --- 0.05598 0.05666 0.05714 0.05740 0.05795 Eigenvalues --- 0.05826 0.05952 0.05966 0.05973 0.06305 Eigenvalues --- 0.06350 0.06531 0.06631 0.06692 0.06747 Eigenvalues --- 0.06884 0.06907 0.07132 0.07173 0.07387 Eigenvalues --- 0.07463 0.07642 0.07754 0.07971 0.08254 Eigenvalues --- 0.08457 0.08946 0.09064 0.09487 0.09641 Eigenvalues --- 0.09774 0.09911 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10881 0.10957 0.10985 Eigenvalues --- 0.11127 0.11152 0.11200 0.11529 0.12056 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12878 0.13169 0.13502 0.15249 Eigenvalues --- 0.15496 0.16050 0.16504 0.16975 0.17084 Eigenvalues --- 0.17267 0.17895 0.18116 0.18192 0.18336 Eigenvalues --- 0.18400 0.18434 0.19471 0.19524 0.19714 Eigenvalues --- 0.20072 0.20401 0.20624 0.21371 0.21775 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24831 0.25111 0.25308 0.26936 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32331 0.32748 0.36467 0.37829 Eigenvalues --- 0.40173 0.41508 0.41737 0.42411 0.42541 Eigenvalues --- 0.43465 0.45781 0.46633 0.47758 0.48557 Eigenvalues --- 0.49861 0.50272 0.52319 0.55379 0.58858 Eigenvalues --- 0.61157 0.61762 0.62782 0.63673 0.64108 Eigenvalues --- 0.64686 0.66808 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71675 0.72812 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78962 0.79655 0.81120 0.81475 0.81620 Eigenvalues --- 0.81671 0.81780 0.82011 0.82397 0.83252 Eigenvalues --- 0.83813 0.84387 0.85007 0.85990 0.86484 Eigenvalues --- 0.87473 0.87568 0.87661 0.87927 0.88007 Eigenvalues --- 0.88735 0.89118 0.94353 0.94562 0.95931 Eigenvalues --- 0.98711 0.99739 1.00945 1.03019 1.04269 Eigenvalues --- 1.08614 1.09012 1.09744 1.10115 1.10451 Eigenvalues --- 1.14039 1.18797 1.20529 1.23326 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56034 -0.55461 0.43384 -0.30246 -0.14461 Y46 Y43 Z3 Y47 Z86 1 0.13693 -0.11039 0.07673 0.07131 0.05507 RFO step: Lambda0=5.931027044D-04 Lambda=-2.86823078D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 TrRot= -0.001184 -0.000757 -0.001333 1.783439 0.000172 -1.783380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.89281 0.00130 0.00000 -0.01613 -0.01736 -0.91017 Y1 0.86919 -0.00098 0.00000 0.00212 0.00128 0.87046 Z1 -0.19270 -0.00621 0.00000 -0.00952 -0.01103 -0.20373 X2 3.52999 -0.00009 0.00000 -0.01851 -0.02021 3.50978 Y2 4.24678 -0.00003 0.00000 -0.00921 -0.00856 4.23821 Z2 7.14071 -0.00003 0.00000 -0.00954 -0.01146 7.12925 X3 -4.06821 0.00128 0.00000 -0.00904 -0.01020 -4.07840 Y3 -0.68843 -0.00002 0.00000 -0.00251 -0.00346 -0.69189 Z3 0.31958 0.00021 0.00000 0.00468 0.00331 0.32289 X4 0.38552 -0.00043 0.00000 -0.00190 -0.00304 0.38248 Y4 -1.74545 0.00036 0.00000 -0.00039 -0.00085 -1.74631 Z4 1.63632 0.00009 0.00000 -0.01516 -0.01618 1.62014 X5 -2.20214 -0.00021 0.00000 -0.00537 -0.00682 -2.20896 Y5 4.07389 -0.00057 0.00000 -0.00069 -0.00144 4.07245 Z5 0.83359 -0.00046 0.00000 0.00217 0.00008 0.83366 X6 2.30793 -0.00019 0.00000 -0.00838 -0.00973 2.29820 Y6 2.64039 0.00028 0.00000 -0.00256 -0.00316 2.63723 Z6 0.18551 0.00047 0.00000 -0.03269 -0.03438 0.15113 X7 -6.30046 -0.00067 0.00000 -0.00824 -0.00944 -6.30990 Y7 0.30656 0.00037 0.00000 -0.00107 -0.00219 0.30437 Z7 0.11642 0.00012 0.00000 0.00823 0.00662 0.12304 X8 -8.44948 0.00021 0.00000 -0.00787 -0.00897 -8.45845 Y8 -1.27388 -0.00005 0.00000 -0.00052 -0.00184 -1.27572 Z8 -0.34792 0.00003 0.00000 0.00692 0.00550 -0.34242 X9 -10.78776 -0.00006 0.00000 -0.00755 -0.00871 -10.79647 Y9 -0.12146 0.00011 0.00000 -0.00020 -0.00168 -0.12314 Z9 -0.44486 0.00000 0.00000 0.00596 0.00426 -0.44060 X10 -12.44635 0.00002 0.00000 -0.00755 -0.00863 -12.45498 Y10 -1.26382 0.00000 0.00000 0.00045 -0.00118 -1.26500 Z10 -0.80418 0.00000 0.00000 0.00386 0.00229 -0.80189 X11 -11.15553 0.00003 0.00000 -0.00625 -0.00758 -11.16311 Y11 2.49279 -0.00010 0.00000 -0.00005 -0.00149 2.49130 Z11 -0.10977 -0.00001 0.00000 0.00663 0.00448 -0.10530 X12 -9.11093 0.00003 0.00000 -0.00593 -0.00737 -9.11830 Y12 4.01291 0.00002 0.00000 -0.00054 -0.00179 4.01112 Z12 0.30639 0.00006 0.00000 0.00802 0.00568 0.31207 X13 -9.33449 0.00000 0.00000 -0.00569 -0.00725 -9.34174 Y13 6.03517 -0.00002 0.00000 -0.00043 -0.00165 6.03351 Z13 0.55665 0.00000 0.00000 0.00745 0.00476 0.56142 X14 -6.66010 0.00000 0.00000 -0.00616 -0.00753 -6.66764 Y14 2.95348 -0.00014 0.00000 -0.00068 -0.00177 2.95171 Z14 0.39949 -0.00014 0.00000 0.00799 0.00592 0.40541 X15 -4.59814 -0.00001 0.00000 -0.00513 -0.00662 -4.60476 Y15 4.61461 -0.00004 0.00000 -0.00029 -0.00117 4.61344 Z15 0.85240 0.00002 0.00000 0.00671 0.00443 0.85683 X16 -5.11475 -0.00002 0.00000 -0.00513 -0.00675 -5.12150 Y16 6.56291 -0.00006 0.00000 -0.00036 -0.00121 6.56170 Z16 1.25052 0.00007 0.00000 0.00733 0.00471 1.25523 X17 -0.29944 0.00032 0.00000 -0.00060 -0.00219 -0.30163 Y17 6.03901 -0.00003 0.00000 -0.00232 -0.00285 6.03615 Z17 1.41472 0.00037 0.00000 -0.00965 -0.01201 1.40272 X18 0.27273 -0.00005 0.00000 0.01327 0.01162 0.28435 Y18 5.75412 0.00001 0.00000 -0.00588 -0.00605 5.74806 Z18 3.38685 0.00002 0.00000 -0.01409 -0.01638 3.37047 X19 -1.10116 -0.00014 0.00000 -0.00101 -0.00275 -1.10391 Y19 8.77508 0.00001 0.00000 -0.00060 -0.00125 8.77383 Z19 1.01297 -0.00004 0.00000 0.00235 -0.00049 1.01247 X20 -2.62061 0.00008 0.00000 0.00465 0.00283 -2.61778 Y20 9.29521 0.00004 0.00000 -0.00373 -0.00425 9.29096 Z20 2.31006 0.00002 0.00000 0.01018 0.00719 2.31725 X21 -1.81247 0.00002 0.00000 -0.00835 -0.01004 -1.82251 Y21 9.01201 0.00001 0.00000 0.00651 0.00549 9.01749 Z21 -0.91976 0.00010 0.00000 0.00617 0.00326 -0.91650 X22 1.15607 0.00004 0.00000 0.00121 -0.00066 1.15541 Y22 10.53350 -0.00003 0.00000 -0.00267 -0.00311 10.53038 Z22 1.45915 0.00004 0.00000 0.00024 -0.00282 1.45632 X23 1.70688 0.00000 0.00000 0.00574 0.00381 1.71070 Y23 10.43319 0.00001 0.00000 -0.00690 -0.00698 10.42621 Z23 3.45339 0.00000 0.00000 -0.00123 -0.00425 3.44913 X24 0.58175 -0.00001 0.00000 0.00128 -0.00069 0.58107 Y24 12.48171 -0.00001 0.00000 -0.00158 -0.00211 12.47960 Z24 1.09050 0.00000 0.00000 0.00567 0.00226 1.09276 X25 3.41881 0.00001 0.00000 -0.00288 -0.00464 3.41417 Y25 9.82479 0.00006 0.00000 0.00029 -0.00030 9.82449 Z25 -0.18880 0.00000 0.00000 -0.00673 -0.00959 -0.19839 X26 5.01122 0.00000 0.00000 0.00022 -0.00163 5.00959 Y26 11.07582 -0.00001 0.00000 -0.00482 -0.00524 11.07057 Z26 0.21116 0.00002 0.00000 -0.00278 -0.00579 0.20537 X27 2.93228 0.00002 0.00000 -0.00496 -0.00667 2.92561 Y27 10.08663 0.00001 0.00000 0.01064 0.00969 10.09632 Z27 -2.18570 0.00006 0.00000 -0.00464 -0.00756 -2.19326 X28 4.21287 0.00010 0.00000 -0.00791 -0.00952 4.20335 Y28 7.08015 -0.00011 0.00000 -0.00339 -0.00386 7.07629 Z28 0.25888 0.00008 0.00000 -0.02077 -0.02314 0.23574 X29 5.78771 -0.00002 0.00000 -0.00668 -0.00822 5.77949 Y29 6.58166 -0.00002 0.00000 0.00023 -0.00036 6.58131 Z29 -0.98418 0.00004 0.00000 -0.02045 -0.02268 -1.00686 X30 4.83856 0.00004 0.00000 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7.25774 Y36 -1.65549 -0.00002 0.00000 0.00787 0.00792 -1.64758 Z36 2.24513 -0.00003 0.00000 -0.01165 -0.01244 2.23270 X37 8.80645 -0.00002 0.00000 -0.00526 -0.00650 8.79995 Y37 -0.31508 0.00001 0.00000 0.00964 0.00976 -0.30532 Z37 2.11280 0.00000 0.00000 -0.00994 -0.01091 2.10190 X38 7.69283 -0.00003 0.00000 -0.00167 -0.00272 7.69011 Y38 -4.13477 0.00001 0.00000 0.00934 0.00951 -4.12525 Z38 2.85567 0.00002 0.00000 -0.00880 -0.00917 2.84650 X39 5.65262 0.00001 0.00000 -0.00048 -0.00143 5.65120 Y39 -5.82297 0.00001 0.00000 0.00632 0.00640 -5.81658 Z39 2.95300 0.00000 0.00000 -0.00718 -0.00733 2.94567 X40 6.06455 0.00001 0.00000 0.00213 0.00128 6.06584 Y40 -7.77453 0.00003 0.00000 0.00767 0.00785 -7.76669 Z40 3.40422 0.00000 0.00000 -0.00334 -0.00315 3.40107 X41 3.17528 -0.00009 0.00000 -0.00062 -0.00159 3.17369 Y41 -5.11631 0.00002 0.00000 0.00233 0.00218 -5.11413 Z41 2.49615 -0.00003 0.00000 -0.00843 -0.00879 2.48736 X42 2.73229 0.00034 0.00000 -0.00381 -0.00492 2.72738 Y42 -2.52924 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0.00000 0.00000 -0.00340 -0.00371 4.75264 X67 0.16698 -0.00001 0.00000 0.00273 0.00169 0.16867 Y67 -6.38939 0.00001 0.00000 0.00646 0.00682 -6.38257 Z67 6.57071 -0.00001 0.00000 -0.00378 -0.00403 6.56668 X68 -1.59541 -0.00003 0.00000 0.00263 0.00154 -1.59387 Y68 -4.42369 0.00011 0.00000 0.00527 0.00518 -4.41852 Z68 4.50242 -0.00002 0.00000 -0.00557 -0.00622 4.49621 X69 -2.39348 0.00001 0.00000 0.00150 0.00060 -2.39288 Y69 -7.65765 0.00000 0.00000 0.00559 0.00550 -7.65216 Z69 4.82268 0.00000 0.00000 -0.00105 -0.00118 4.82150 X70 1.93070 0.00001 0.00000 0.00145 0.00073 1.93143 Y70 -9.71703 0.00000 0.00000 0.00246 0.00234 -9.71469 Z70 3.06431 0.00000 0.00000 -0.00102 -0.00065 3.06366 X71 2.87844 0.00000 0.00000 0.00299 0.00221 2.88065 Y71 -9.90220 0.00000 0.00000 0.00475 0.00498 -9.89721 Z71 4.89174 0.00000 0.00000 -0.00157 -0.00113 4.89060 X72 0.30964 0.00000 0.00000 0.00174 0.00110 0.31074 Y72 -10.99737 0.00001 0.00000 0.00208 0.00186 -10.99551 Z72 3.07320 0.00000 0.00000 0.00184 0.00237 3.07556 X73 3.22529 -0.00002 0.00000 0.00025 -0.00038 3.22491 Y73 -10.35397 -0.00002 0.00000 0.00078 0.00048 -10.35349 Z73 1.58337 0.00000 0.00000 -0.00136 -0.00083 1.58253 X74 -6.95375 -0.00002 0.00000 -0.00383 -0.00475 -6.95851 Y74 -5.34637 -0.00001 0.00000 -0.00078 -0.00168 -5.34805 Z74 1.59253 0.00000 0.00000 0.00389 0.00320 1.59573 X75 -6.73366 0.00000 0.00000 -0.00172 -0.00251 -6.73617 Y75 -7.38158 0.00001 0.00000 -0.00030 -0.00124 -7.38282 Z75 1.29430 -0.00001 0.00000 0.00209 0.00176 1.29605 X76 -5.10575 0.00003 0.00000 -0.00461 -0.00559 -5.11134 Y76 -4.55202 0.00003 0.00000 0.00097 0.00025 -4.55177 Z76 2.01057 0.00006 0.00000 0.00442 0.00366 2.01424 X77 -8.18918 0.00001 0.00000 -0.00388 -0.00487 -8.19406 Y77 -5.06788 0.00000 0.00000 -0.00331 -0.00402 -5.07190 Z77 3.22809 0.00000 0.00000 0.00427 0.00349 3.23158 X78 -6.38631 -0.00004 0.00000 -0.00507 -0.00588 -6.39219 Y78 -4.55710 0.00001 0.00000 0.00189 0.00023 -4.55686 Z78 -3.08334 0.00000 0.00000 0.00459 0.00379 -3.07955 X79 -7.26558 0.00001 0.00000 -0.00497 -0.00575 -7.27133 Y79 -3.79388 0.00000 0.00000 0.00249 0.00050 -3.79339 Z79 -4.79273 0.00001 0.00000 0.00480 0.00384 -4.78889 X80 -4.54834 0.00004 0.00000 -0.00523 -0.00609 -4.55443 Y80 -3.66431 -0.00001 0.00000 0.00198 0.00047 -3.66383 Z80 -2.83461 0.00000 0.00000 0.00532 0.00443 -2.83017 X81 -6.09178 0.00000 0.00000 -0.00468 -0.00535 -6.09713 Y81 -6.58511 0.00001 0.00000 0.00204 0.00035 -6.58475 Z81 -3.36302 0.00001 0.00000 0.00353 0.00308 -3.35994 X82 -10.63679 -0.00001 0.00000 -0.00451 -0.00532 -10.64211 Y82 -5.44193 0.00001 0.00000 -0.00102 -0.00263 -5.44456 Z82 -1.31060 0.00000 0.00000 0.00425 0.00345 -1.30715 X83 -11.94998 0.00001 0.00000 -0.00464 -0.00552 -11.95550 Y83 -5.27328 0.00000 0.00000 -0.00201 -0.00343 -5.27671 Z83 0.27717 0.00000 0.00000 0.00420 0.00332 0.28050 X84 -11.55802 0.00000 0.00000 -0.00454 -0.00534 -11.56335 Y84 -4.70324 0.00001 0.00000 -0.00035 -0.00231 -4.70555 Z84 -3.00752 0.00001 0.00000 0.00456 0.00359 -3.00392 X85 -10.28544 0.00000 0.00000 -0.00363 -0.00431 -10.28975 Y85 -7.45453 0.00001 0.00000 -0.00072 -0.00236 -7.45689 Z85 -1.61768 0.00000 0.00000 0.00323 0.00278 -1.61490 X86 0.60114 -0.00163 0.00000 -0.02022 -0.02113 0.58001 Y86 -0.48340 0.00199 0.00000 0.05754 0.05566 -0.42774 Z86 -6.83703 -0.00138 0.00000 -0.02364 -0.02488 -6.86191 X87 0.10534 -0.00314 0.00000 0.05507 0.05394 0.15929 Y87 2.90680 0.00939 0.00000 0.08326 0.08141 2.98821 Z87 -6.72475 0.00180 0.00000 0.18983 0.18800 -6.53675 Item Value Threshold Converged? Maximum Force 0.017990 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.188002 0.001800 NO RMS Displacement 0.018525 0.001200 NO Predicted change in Energy=-1.235296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.484043 0.501087 -0.219965 2 17 0 1.836718 2.443276 3.594021 3 8 0 -2.163744 -0.310133 0.084272 4 8 0 0.191889 -0.842347 0.807273 5 7 0 -1.171058 2.218581 0.252265 6 7 0 1.214510 1.440263 -0.062671 7 6 0 -3.342958 0.214100 -0.050571 8 6 0 -4.480166 -0.629845 -0.267383 9 6 0 -5.715886 -0.020570 -0.352324 10 1 0 -6.593638 -0.630917 -0.522500 11 6 0 -5.908179 1.369576 -0.235216 12 6 0 -4.825783 2.180667 -0.042777 13 1 0 -4.942654 3.255731 0.042690 14 6 0 -3.530344 1.620437 0.037834 15 6 0 -2.438345 2.507306 0.245126 16 1 0 -2.710940 3.546812 0.410191 17 6 0 -0.161399 3.267902 0.514457 18 1 0 0.142581 3.159523 1.563042 19 6 0 -0.581947 4.707208 0.243891 20 1 0 -1.386351 5.011473 0.917498 21 1 0 -0.956262 4.793095 -0.783586 22 6 0 0.614127 5.643856 0.445625 23 1 0 0.901979 5.633308 1.503210 24 1 0 0.313298 6.666703 0.207659 25 6 0 1.813537 5.231205 -0.406495 26 1 0 2.657888 5.897672 -0.216411 27 1 0 1.561177 5.330284 -1.468760 28 6 0 2.227017 3.787339 -0.112526 29 1 0 3.064208 3.496131 -0.753575 30 1 0 2.551593 3.705381 0.930811 31 6 0 1.036726 2.870421 -0.344588 32 1 0 0.727521 2.945409 -1.394248 33 6 0 2.317835 0.986749 0.426012 34 1 0 3.172043 1.653983 0.507230 35 6 0 2.523320 -0.363418 0.843642 36 6 0 3.828355 -0.782570 1.149463 37 1 0 4.646221 -0.077288 1.054601 38 6 0 4.052768 -2.079024 1.531243 39 6 0 2.971793 -2.969118 1.615783 40 1 0 3.187839 -3.990217 1.901844 41 6 0 1.662855 -2.605840 1.350198 42 6 0 1.431098 -1.251472 0.979755 43 8 0 -0.420585 0.260351 -1.791689 44 1 0 5.053563 -2.425171 1.756664 45 1 0 -6.906603 1.782402 -0.305780 46 6 0 0.608942 0.597532 -3.235251 47 6 0 1.924054 0.731348 -2.794945 48 1 0 2.340472 1.731144 -2.714487 49 6 0 2.787190 -0.359861 -2.466130 50 6 0 2.292158 -1.657190 -2.229639 51 6 0 4.169763 -0.125128 -2.331273 52 6 0 3.159687 -2.685875 -1.907030 53 1 0 1.225960 -1.847613 -2.275456 54 6 0 5.030947 -1.162164 -2.033389 55 1 0 4.552114 0.878834 -2.481253 56 6 0 4.526810 -2.444683 -1.817549 57 1 0 2.769892 -3.676314 -1.706130 58 1 0 6.094465 -0.975459 -1.948332 59 1 0 5.201365 -3.253973 -1.564856 60 6 0 0.504174 -3.606172 1.438368 61 6 0 -4.301637 -2.144273 -0.429633 62 6 0 -0.236372 -3.666579 0.088147 63 1 0 -0.668317 -2.703650 -0.176869 64 1 0 0.445957 -3.981726 -0.707633 65 1 0 -1.049373 -4.396489 0.144481 66 6 0 -0.459243 -3.182917 2.562871 67 1 0 0.059346 -3.181537 3.526543 68 1 0 -0.865188 -2.188334 2.382270 69 1 0 -1.292315 -3.889861 2.624910 70 6 0 0.999016 -5.023973 1.755098 71 1 0 1.495735 -5.080051 2.727944 72 1 0 0.140036 -5.699387 1.785479 73 1 0 1.687189 -5.396352 0.990350 74 6 0 -3.696391 -2.740430 0.853778 75 1 0 -3.579967 -3.823175 0.741979 76 1 0 -2.719339 -2.311665 1.062574 77 1 0 -4.354745 -2.556339 1.708692 78 6 0 -3.382099 -2.428299 -1.634159 79 1 0 -3.841480 -2.062479 -2.557741 80 1 0 -2.409423 -1.952198 -1.516993 81 1 0 -3.227244 -3.507036 -1.735699 82 6 0 -5.637170 -2.853696 -0.689774 83 1 0 -6.336683 -2.727881 0.141871 84 1 0 -6.118892 -2.500487 -1.606287 85 1 0 -5.451893 -3.924877 -0.805962 86 1 0 0.322807 -0.337080 -3.706269 87 1 0 0.102762 1.476640 -3.612791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0913395 0.0746000 0.0545512 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6717.6881607207 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6717.5788476515 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000045 0.000969 -0.001977 Ang= -0.25 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74640432. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 4984. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 4973 4943. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 4984. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1094 118. Error on total polarization charges = 0.02319 SCF Done: E(RwB97XD) = -3344.63209375 A.U. after 19 cycles NFock= 19 Conv=0.85D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000153213 -0.000231066 -0.001090769 2 17 -0.000077870 -0.000034013 -0.000045725 3 8 0.000219863 0.000023537 0.000055817 4 8 -0.000112398 0.000042298 -0.000098239 5 7 -0.000062799 -0.000091432 -0.000095168 6 7 -0.000062838 0.000038794 -0.000024322 7 6 -0.000140168 0.000056502 0.000032809 8 6 0.000008926 -0.000015815 0.000013482 9 6 -0.000038737 0.000009280 0.000004213 10 1 -0.000020876 0.000007665 0.000007049 11 6 -0.000016374 -0.000022591 0.000003413 12 6 -0.000018192 -0.000000219 0.000020334 13 1 -0.000020412 -0.000007677 0.000015468 14 6 -0.000019690 -0.000023755 -0.000004146 15 6 -0.000026414 -0.000019417 0.000010634 16 1 -0.000000759 -0.000002063 0.000031213 17 6 0.000043983 -0.000020153 0.000024267 18 1 0.000023874 -0.000017057 -0.000052572 19 6 -0.000039776 -0.000006964 -0.000011971 20 1 0.000022858 -0.000013807 0.000023048 21 1 -0.000018813 0.000018909 0.000038943 22 6 0.000004212 -0.000015315 0.000001465 23 1 0.000010955 -0.000020350 -0.000010002 24 1 0.000000594 -0.000011209 0.000013548 25 6 -0.000021387 0.000008672 -0.000023374 26 1 -0.000003891 -0.000021752 -0.000008632 27 1 -0.000008506 0.000031371 0.000004531 28 6 -0.000005631 -0.000013088 -0.000049482 29 1 -0.000024154 -0.000007208 -0.000055833 30 1 -0.000025161 -0.000031519 -0.000067074 31 6 -0.000124051 0.000022926 -0.000131928 32 1 -0.000087906 -0.000014355 -0.000288803 33 6 -0.000008405 -0.000064406 0.000013487 34 1 -0.000056200 0.000007878 -0.000050607 35 6 -0.000033675 0.000028954 -0.000060709 36 6 -0.000001693 0.000011257 -0.000035754 37 1 -0.000021728 0.000029013 -0.000024457 38 6 -0.000017306 0.000030243 -0.000017382 39 6 0.000001395 0.000021713 -0.000020447 40 1 -0.000001487 0.000023857 -0.000011346 41 6 -0.000029316 0.000017569 -0.000024910 42 6 0.000040362 -0.000045004 -0.000030086 43 8 -0.001487341 0.000170230 0.001958875 44 1 -0.000009790 0.000035073 -0.000015344 45 1 -0.000015902 0.000001961 0.000010082 46 6 0.001687121 -0.002511151 -0.000311526 47 6 -0.000565896 0.001098306 -0.000694200 48 1 0.000207993 -0.000118902 0.000108554 49 6 0.000158570 -0.000229492 0.000094691 50 6 0.000128779 0.000039209 0.000003447 51 6 0.000034461 -0.000017698 -0.000030258 52 6 0.000029011 -0.000030598 0.000004439 53 1 0.000130007 -0.000061338 -0.000009183 54 6 0.000095229 -0.000095168 0.000018449 55 1 0.000113120 -0.000041083 0.000024347 56 6 0.000053443 -0.000007481 0.000000682 57 1 0.000031420 -0.000019395 -0.000000621 58 1 0.000078300 -0.000083085 0.000011745 59 1 0.000031663 -0.000057122 0.000004562 60 6 -0.000007640 -0.000010201 -0.000010372 61 6 -0.000018570 -0.000012167 0.000003603 62 6 -0.000007749 -0.000010193 -0.000014280 63 1 -0.000015097 0.000004301 -0.000004618 64 1 -0.000003553 -0.000001123 -0.000017887 65 1 -0.000000897 -0.000004662 -0.000003870 66 6 -0.000001757 0.000015879 -0.000014103 67 1 0.000002892 0.000018726 -0.000013930 68 1 -0.000001068 0.000029124 -0.000019656 69 1 0.000003619 0.000015614 -0.000005656 70 6 0.000004377 0.000006347 -0.000005631 71 1 0.000005522 0.000013364 -0.000005929 72 1 0.000004218 0.000007083 0.000003772 73 1 -0.000004066 -0.000001150 -0.000004308 74 6 -0.000019033 -0.000003998 0.000002452 75 1 -0.000004905 0.000000258 0.000000170 76 1 -0.000020061 -0.000008118 0.000018829 77 1 -0.000010970 -0.000010379 0.000007166 78 6 -0.000023992 0.000000501 0.000003679 79 1 -0.000012601 0.000005183 0.000011868 80 1 -0.000009363 0.000000610 0.000010146 81 1 -0.000012657 0.000006582 0.000008475 82 6 -0.000015508 -0.000013842 -0.000000320 83 1 -0.000013874 -0.000006679 0.000006471 84 1 -0.000014476 0.000001277 0.000010564 85 1 -0.000010086 -0.000002329 0.000005110 86 1 -0.000036524 0.001832037 0.000203232 87 1 0.000160010 0.000375484 0.000666298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511151 RMS 0.000298166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.20490 0.00007 0.00011 0.00016 0.00025 Eigenvalues --- 0.00032 0.00052 0.00058 0.00089 0.00091 Eigenvalues --- 0.00108 0.00112 0.00123 0.00154 0.00165 Eigenvalues --- 0.00170 0.00189 0.00231 0.00240 0.00282 Eigenvalues --- 0.00288 0.00323 0.00342 0.00400 0.00450 Eigenvalues --- 0.00480 0.00516 0.00526 0.00550 0.00572 Eigenvalues --- 0.00622 0.00666 0.00742 0.00787 0.00814 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01358 0.01493 Eigenvalues --- 0.01547 0.01649 0.01698 0.01829 0.01937 Eigenvalues --- 0.01992 0.02035 0.02162 0.02173 0.02421 Eigenvalues --- 0.02489 0.02707 0.02830 0.02972 0.03240 Eigenvalues --- 0.03429 0.03580 0.03637 0.03769 0.03873 Eigenvalues --- 0.04301 0.04546 0.04567 0.04689 0.04868 Eigenvalues --- 0.04905 0.04979 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05600 0.05667 0.05714 0.05743 0.05795 Eigenvalues --- 0.05830 0.05962 0.05968 0.05979 0.06306 Eigenvalues --- 0.06350 0.06531 0.06632 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07132 0.07173 0.07386 Eigenvalues --- 0.07462 0.07651 0.07754 0.07972 0.08255 Eigenvalues --- 0.08457 0.08946 0.09064 0.09488 0.09641 Eigenvalues --- 0.09775 0.09911 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11152 0.11200 0.11529 0.12056 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12874 0.13169 0.13501 0.15249 Eigenvalues --- 0.15496 0.16051 0.16504 0.16975 0.17084 Eigenvalues --- 0.17266 0.17895 0.18116 0.18192 0.18338 Eigenvalues --- 0.18400 0.18434 0.19477 0.19524 0.19714 Eigenvalues --- 0.20072 0.20401 0.20624 0.21370 0.21775 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23880 Eigenvalues --- 0.24377 0.24830 0.25110 0.25308 0.26936 Eigenvalues --- 0.27526 0.28937 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32327 0.32748 0.36467 0.37829 Eigenvalues --- 0.40173 0.41508 0.41737 0.42411 0.42541 Eigenvalues --- 0.43464 0.45781 0.46632 0.47758 0.48557 Eigenvalues --- 0.49862 0.50273 0.52319 0.55379 0.58857 Eigenvalues --- 0.61159 0.61765 0.62782 0.63678 0.64104 Eigenvalues --- 0.64694 0.66809 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71675 0.72812 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78967 0.79656 0.81118 0.81476 0.81620 Eigenvalues --- 0.81671 0.81781 0.82010 0.82396 0.83252 Eigenvalues --- 0.83813 0.84387 0.85007 0.85990 0.86484 Eigenvalues --- 0.87472 0.87568 0.87661 0.87927 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94566 0.95934 Eigenvalues --- 0.98711 0.99741 1.00945 1.03019 1.04271 Eigenvalues --- 1.08614 1.09012 1.09744 1.10115 1.10451 Eigenvalues --- 1.14044 1.18801 1.20530 1.23327 1.28700 Eigenvalues --- 1.30147 1.30620 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56022 -0.55374 0.43476 -0.30327 -0.14398 Y46 Y43 Z3 Y47 Z86 1 0.13705 -0.11005 0.07672 0.07115 0.05466 RFO step: Lambda0=2.722109343D-05 Lambda=-3.86323858D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 TrRot= -0.000892 -0.000614 -0.000700 -0.114138 -0.000231 0.114218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91017 0.00015 0.00000 -0.00588 -0.00679 -0.91696 Y1 0.87046 -0.00023 0.00000 0.00365 0.00296 0.87342 Z1 -0.20373 -0.00109 0.00000 -0.00498 -0.00591 -0.20964 X2 3.50978 -0.00008 0.00000 -0.04588 -0.04874 3.46104 Y2 4.23821 -0.00003 0.00000 -0.02710 -0.02725 4.21097 Z2 7.12925 -0.00005 0.00000 -0.01621 -0.01622 7.11303 X3 -4.07840 0.00022 0.00000 -0.00686 -0.00777 -4.08617 Y3 -0.69189 0.00002 0.00000 0.00115 0.00022 -0.69167 Z3 0.32289 0.00006 0.00000 -0.01095 -0.01257 0.31032 X4 0.38248 -0.00011 0.00000 -0.00505 -0.00618 0.37630 Y4 -1.74631 0.00004 0.00000 0.00150 0.00096 -1.74535 Z4 1.62014 -0.00010 0.00000 -0.00815 -0.00872 1.61142 X5 -2.20896 -0.00006 0.00000 -0.00872 -0.01013 -2.21909 Y5 4.07245 -0.00009 0.00000 0.00177 0.00101 4.07345 Z5 0.83366 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0.00000 0.00000 0.00516 0.00311 -3.07645 X79 -7.27133 -0.00001 0.00000 -0.02106 -0.02055 -7.29189 Y79 -3.79339 0.00001 0.00000 -0.00204 -0.00336 -3.79675 Z79 -4.78889 0.00001 0.00000 0.00728 0.00501 -4.78388 X80 -4.55443 -0.00001 0.00000 -0.01633 -0.01628 -4.57070 Y80 -3.66383 0.00000 0.00000 -0.00469 -0.00574 -3.66957 Z80 -2.83017 0.00001 0.00000 0.00099 -0.00066 -2.83083 X81 -6.09713 -0.00001 0.00000 -0.02048 -0.02007 -6.11721 Y81 -6.58475 0.00001 0.00000 -0.00322 -0.00441 -6.58917 Z81 -3.35994 0.00001 0.00000 0.00452 0.00258 -3.35735 X82 -10.64211 -0.00002 0.00000 -0.01310 -0.01326 -10.65537 Y82 -5.44456 -0.00001 0.00000 -0.00131 -0.00280 -5.44736 Z82 -1.30715 0.00000 0.00000 0.01642 0.01342 -1.29373 X83 -11.95550 -0.00001 0.00000 -0.00887 -0.00941 -11.96490 Y83 -5.27671 -0.00001 0.00000 -0.00122 -0.00278 -5.27949 Z83 0.28050 0.00001 0.00000 0.01991 0.01661 0.29710 X84 -11.56335 -0.00001 0.00000 -0.01773 -0.01756 -11.58091 Y84 -4.70555 0.00000 0.00000 -0.00146 -0.00307 -4.70862 Z84 -3.00392 0.00001 0.00000 0.01886 0.01562 -2.98830 X85 -10.28975 -0.00001 0.00000 -0.01390 -0.01383 -10.30357 Y85 -7.45689 0.00000 0.00000 -0.00134 -0.00282 -7.45971 Z85 -1.61490 0.00001 0.00000 0.01572 0.01285 -1.60205 X86 0.58001 -0.00004 0.00000 0.04740 0.04811 0.62812 Y86 -0.42774 0.00183 0.00000 0.06607 0.06532 -0.36241 Z86 -6.86191 0.00020 0.00000 -0.00142 -0.00197 -6.86388 X87 0.15929 0.00016 0.00000 0.07770 0.07805 0.23734 Y87 2.98821 0.00038 0.00000 0.06133 0.06057 3.04878 Z87 -6.53675 0.00067 0.00000 0.06325 0.06252 -6.47423 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.078051 0.001800 NO RMS Displacement 0.018530 0.001200 NO Predicted change in Energy=-1.684298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.488854 0.500235 -0.223680 2 17 0 1.784131 2.438487 3.594545 3 8 0 -2.164783 -0.323637 0.070789 4 8 0 0.192571 -0.840619 0.803550 5 7 0 -1.190341 2.211895 0.247540 6 7 0 1.201086 1.450345 -0.062261 7 6 0 -3.347797 0.192442 -0.061449 8 6 0 -4.479594 -0.658991 -0.278628 9 6 0 -5.719474 -0.058087 -0.362522 10 1 0 -6.593120 -0.674148 -0.533267 11 6 0 -5.921372 1.330554 -0.243428 12 6 0 -4.844583 2.148671 -0.049493 13 1 0 -4.968918 3.222736 0.038064 14 6 0 -3.545206 1.597319 0.030035 15 6 0 -2.459657 2.491604 0.239279 16 1 0 -2.739735 3.528976 0.405435 17 6 0 -0.188430 3.267896 0.512345 18 1 0 0.115206 3.159931 1.561072 19 6 0 -0.618364 4.704715 0.243702 20 1 0 -1.425137 5.002266 0.917507 21 1 0 -0.992681 4.790215 -0.783799 22 6 0 0.571345 5.648876 0.448113 23 1 0 0.858626 5.638018 1.505872 24 1 0 0.264051 6.670227 0.212038 25 6 0 1.774046 5.245719 -0.403874 26 1 0 2.613795 5.917524 -0.212288 27 1 0 1.521801 5.344524 -1.466180 28 6 0 2.197181 3.804412 -0.111246 29 1 0 3.037440 3.520001 -0.751339 30 1 0 2.521283 3.723823 0.932314 31 6 0 1.013702 2.879243 -0.345251 32 1 0 0.705658 2.951638 -1.395648 33 6 0 2.306295 1.004502 0.430168 34 1 0 3.155709 1.677585 0.513071 35 6 0 2.520094 -0.344062 0.847445 36 6 0 3.827582 -0.754059 1.155888 37 1 0 4.640375 -0.042586 1.063811 38 6 0 4.060497 -2.049218 1.536458 39 6 0 2.985663 -2.947229 1.617831 40 1 0 3.208531 -3.966961 1.903516 41 6 0 1.674743 -2.593294 1.349867 42 6 0 1.433951 -1.240443 0.979687 43 8 0 -0.411364 0.263180 -1.795512 44 1 0 5.063275 -2.388347 1.763617 45 1 0 -6.922624 1.736622 -0.313367 46 6 0 0.646312 0.625435 -3.210584 47 6 0 1.960297 0.753793 -2.762469 48 1 0 2.377641 1.752242 -2.671369 49 6 0 2.823207 -0.341075 -2.444882 50 6 0 2.326928 -1.640317 -2.220268 51 6 0 4.206193 -0.108785 -2.306456 52 6 0 3.192928 -2.672140 -1.903468 53 1 0 1.260728 -1.829624 -2.270675 54 6 0 5.066017 -1.148994 -2.015285 55 1 0 4.590067 0.895895 -2.447881 56 6 0 4.560155 -2.432567 -1.809241 57 1 0 2.802029 -3.663858 -1.710905 58 1 0 6.129719 -0.964246 -1.927249 59 1 0 5.233593 -3.244308 -1.560957 60 6 0 0.522778 -3.601542 1.435559 61 6 0 -4.291309 -2.172209 -0.441375 62 6 0 -0.214167 -3.667692 0.083602 63 1 0 -0.652846 -2.708052 -0.182420 64 1 0 0.472370 -3.977675 -0.710599 65 1 0 -1.021706 -4.403795 0.138185 66 6 0 -0.446256 -3.184106 2.557442 67 1 0 0.069994 -3.178359 3.522354 68 1 0 -0.858604 -2.192486 2.375044 69 1 0 -1.274582 -3.896723 2.618016 70 6 0 1.026671 -5.015634 1.754441 71 1 0 1.522048 -5.067359 2.728222 72 1 0 0.172278 -5.696882 1.783944 73 1 0 1.718737 -5.384024 0.991269 74 6 0 -3.683706 -2.764679 0.842640 75 1 0 -3.559295 -3.846508 0.730504 76 1 0 -2.710024 -2.329103 1.053152 77 1 0 -4.344643 -2.585776 1.696670 78 6 0 -3.368733 -2.450432 -1.644868 79 1 0 -3.828928 -2.086527 -2.568807 80 1 0 -2.398894 -1.969072 -1.526000 81 1 0 -3.207915 -3.528251 -1.746868 82 6 0 -5.622039 -2.890110 -0.703064 83 1 0 -6.323174 -2.769295 0.127961 84 1 0 -6.105176 -2.539503 -1.619842 85 1 0 -5.429737 -3.960015 -0.819625 86 1 0 0.364235 -0.297126 -3.706784 87 1 0 0.147679 1.514063 -3.578523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914799 0.0745219 0.0544632 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6717.5026904620 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6717.3933455604 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000344 0.001963 -0.003327 Ang= -0.44 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74520768. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 4977. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 4127 1248. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 4977. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3373 1734. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63226715 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000051081 -0.000102132 -0.000577184 2 17 -0.000028757 -0.000005422 -0.000026684 3 8 0.000129279 0.000047932 0.000053066 4 8 -0.000076383 0.000045564 -0.000098266 5 7 -0.000062785 -0.000070402 -0.000042475 6 7 -0.000086788 0.000029621 0.000024447 7 6 -0.000067325 0.000032111 0.000003491 8 6 0.000006637 -0.000007687 0.000009865 9 6 -0.000022322 -0.000003332 0.000005651 10 1 -0.000016801 0.000015298 0.000012281 11 6 -0.000009105 -0.000015569 0.000008819 12 6 -0.000008243 -0.000003050 0.000013411 13 1 -0.000015601 -0.000007642 0.000013885 14 6 -0.000007840 -0.000014712 0.000004860 15 6 -0.000026311 -0.000014707 0.000006185 16 1 0.000023051 0.000009969 0.000017396 17 6 0.000018552 -0.000014321 0.000008736 18 1 0.000007030 -0.000016420 -0.000025487 19 6 -0.000037305 -0.000002261 -0.000008096 20 1 0.000003148 -0.000020759 0.000002892 21 1 -0.000011626 0.000008711 0.000027431 22 6 -0.000000615 -0.000004362 0.000005300 23 1 -0.000000634 -0.000009665 -0.000016708 24 1 -0.000002381 -0.000009207 0.000006950 25 6 -0.000026389 0.000005763 -0.000009262 26 1 -0.000006766 -0.000006284 -0.000009425 27 1 -0.000011837 0.000017993 0.000003512 28 6 -0.000003614 0.000007987 -0.000015998 29 1 -0.000012680 -0.000018040 -0.000037877 30 1 -0.000013672 -0.000006128 -0.000041508 31 6 -0.000062265 0.000019505 -0.000055477 32 1 -0.000023247 0.000007803 -0.000112078 33 6 0.000028022 -0.000071359 0.000039036 34 1 -0.000025527 0.000001326 -0.000034351 35 6 -0.000060785 0.000008075 -0.000005131 36 6 -0.000002227 0.000001706 -0.000017829 37 1 -0.000012362 0.000017568 -0.000012306 38 6 -0.000017003 0.000010049 -0.000011197 39 6 0.000017051 0.000021253 -0.000012417 40 1 -0.000010772 0.000004721 -0.000010746 41 6 -0.000023465 0.000019117 -0.000013612 42 6 0.000057165 -0.000022861 -0.000013160 43 8 -0.000574402 0.000187671 0.000956076 44 1 -0.000003443 0.000019063 -0.000014179 45 1 -0.000008623 -0.000001025 0.000015436 46 6 0.000454739 -0.001327713 -0.000845307 47 6 -0.000333828 0.000295255 -0.000250233 48 1 0.000118469 -0.000087297 0.000031350 49 6 0.000129473 -0.000136714 0.000087143 50 6 0.000133544 0.000069528 -0.000015743 51 6 -0.000019296 -0.000061582 -0.000010069 52 6 0.000023856 0.000047304 0.000001775 53 1 0.000090462 0.000002528 0.000016436 54 6 0.000013565 -0.000074158 0.000008557 55 1 0.000061236 -0.000068524 0.000029472 56 6 0.000032381 0.000030326 -0.000009655 57 1 0.000031347 0.000025131 -0.000030477 58 1 0.000003716 -0.000064638 0.000000031 59 1 -0.000013737 -0.000000062 -0.000017517 60 6 -0.000006807 0.000005427 -0.000010153 61 6 -0.000005407 -0.000006511 0.000001911 62 6 -0.000004248 -0.000000444 -0.000006086 63 1 -0.000008799 -0.000014452 -0.000003501 64 1 0.000001694 -0.000000543 -0.000016817 65 1 0.000000879 -0.000001305 -0.000003553 66 6 -0.000000688 0.000005729 -0.000009866 67 1 0.000001011 0.000010898 -0.000010881 68 1 -0.000001481 0.000010256 -0.000010006 69 1 0.000003112 0.000009691 -0.000003078 70 6 0.000007897 0.000005656 -0.000005736 71 1 0.000002292 0.000008774 -0.000009270 72 1 0.000005744 0.000007472 0.000001333 73 1 -0.000001037 0.000001506 -0.000002373 74 6 -0.000012847 0.000001963 -0.000002194 75 1 -0.000003306 0.000000557 -0.000000608 76 1 -0.000022253 -0.000020254 0.000005148 77 1 -0.000004894 -0.000005716 0.000003505 78 6 -0.000019751 -0.000001275 -0.000000190 79 1 -0.000012110 0.000001237 0.000008380 80 1 -0.000015931 -0.000011666 -0.000002270 81 1 -0.000011896 0.000003421 0.000004182 82 6 -0.000008754 -0.000018640 -0.000001146 83 1 -0.000007840 -0.000003389 0.000006867 84 1 -0.000012193 0.000002185 0.000012799 85 1 -0.000008665 -0.000002418 0.000005702 86 1 0.000221198 0.001520161 0.000417917 87 1 0.000238035 -0.000249165 0.000616942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520161 RMS 0.000173561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.20478 0.00006 0.00011 0.00017 0.00025 Eigenvalues --- 0.00033 0.00053 0.00059 0.00089 0.00093 Eigenvalues --- 0.00108 0.00112 0.00123 0.00154 0.00165 Eigenvalues --- 0.00170 0.00189 0.00231 0.00240 0.00282 Eigenvalues --- 0.00288 0.00323 0.00342 0.00399 0.00450 Eigenvalues --- 0.00478 0.00516 0.00526 0.00550 0.00572 Eigenvalues --- 0.00621 0.00666 0.00742 0.00787 0.00814 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01357 0.01493 Eigenvalues --- 0.01547 0.01649 0.01698 0.01829 0.01937 Eigenvalues --- 0.01991 0.02035 0.02162 0.02173 0.02420 Eigenvalues --- 0.02489 0.02706 0.02830 0.02972 0.03239 Eigenvalues --- 0.03428 0.03580 0.03637 0.03768 0.03873 Eigenvalues --- 0.04301 0.04546 0.04567 0.04689 0.04868 Eigenvalues --- 0.04905 0.04980 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05743 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05980 0.06306 Eigenvalues --- 0.06350 0.06531 0.06632 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07132 0.07173 0.07386 Eigenvalues --- 0.07462 0.07651 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08946 0.09064 0.09488 0.09641 Eigenvalues --- 0.09775 0.09911 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11152 0.11200 0.11529 0.12056 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12875 0.13169 0.13501 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17266 0.17895 0.18116 0.18192 0.18339 Eigenvalues --- 0.18399 0.18434 0.19479 0.19524 0.19714 Eigenvalues --- 0.20072 0.20401 0.20624 0.21370 0.21775 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23880 Eigenvalues --- 0.24377 0.24830 0.25110 0.25308 0.26936 Eigenvalues --- 0.27526 0.28937 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32326 0.32749 0.36468 0.37829 Eigenvalues --- 0.40173 0.41509 0.41735 0.42411 0.42541 Eigenvalues --- 0.43461 0.45780 0.46632 0.47758 0.48555 Eigenvalues --- 0.49862 0.50274 0.52319 0.55379 0.58857 Eigenvalues --- 0.61160 0.61764 0.62783 0.63678 0.64101 Eigenvalues --- 0.64696 0.66809 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71674 0.72812 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78970 0.79656 0.81115 0.81476 0.81620 Eigenvalues --- 0.81670 0.81783 0.82010 0.82397 0.83252 Eigenvalues --- 0.83814 0.84387 0.85007 0.85991 0.86485 Eigenvalues --- 0.87471 0.87568 0.87661 0.87927 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94568 0.95935 Eigenvalues --- 0.98711 0.99741 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10115 1.10451 Eigenvalues --- 1.14046 1.18803 1.20530 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56022 -0.55304 0.43560 -0.30340 -0.14330 Y46 Y43 Z3 Y47 Z86 1 0.13761 -0.10990 0.07655 0.07135 0.05455 RFO step: Lambda0=7.848295597D-06 Lambda=-1.55674909D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 TrRot= 0.000552 0.000544 -0.000792 1.779993 0.000262 -1.779953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91696 0.00005 0.00000 -0.00405 -0.00352 -0.92048 Y1 0.87342 -0.00010 0.00000 0.00401 0.00447 0.87789 Z1 -0.20964 -0.00058 0.00000 -0.01023 -0.01130 -0.22094 X2 3.46104 -0.00003 0.00000 0.02480 0.02480 3.48584 Y2 4.21097 -0.00001 0.00000 0.03618 0.03868 4.24965 Z2 7.11303 -0.00003 0.00000 -0.01526 -0.01695 7.09608 X3 -4.08617 0.00013 0.00000 -0.00590 -0.00533 -4.09150 Y3 -0.69167 0.00005 0.00000 0.00013 0.00059 -0.69108 Z3 0.31032 0.00005 0.00000 -0.02312 -0.02396 0.28636 X4 0.37630 -0.00008 0.00000 -0.00693 -0.00639 0.36991 Y4 -1.74535 0.00005 0.00000 -0.00012 0.00085 -1.74450 Z4 1.61142 -0.00010 0.00000 -0.01408 -0.01440 1.59701 X5 -2.21909 -0.00006 0.00000 -0.00935 -0.00900 -2.22809 Y5 4.07345 -0.00007 0.00000 -0.00028 0.00038 4.07384 Z5 0.82812 -0.00004 0.00000 -0.00514 -0.00709 0.82102 X6 2.28768 -0.00009 0.00000 -0.00885 -0.00841 2.27926 Y6 2.64054 0.00003 0.00000 0.00412 0.00479 2.64534 Z6 0.14088 0.00002 0.00000 -0.00285 -0.00419 0.13669 X7 -6.31927 -0.00007 0.00000 -0.00848 -0.00794 -6.32721 Y7 0.30294 0.00003 0.00000 -0.00246 -0.00214 0.30081 Z7 0.12234 0.00000 0.00000 -0.00347 -0.00468 0.11765 X8 -8.46930 0.00001 0.00000 -0.01095 -0.01033 -8.47963 Y8 -1.27804 -0.00001 0.00000 -0.00341 -0.00329 -1.28132 Z8 -0.33541 0.00001 0.00000 0.00801 0.00708 -0.32832 X9 -10.80827 -0.00002 0.00000 -0.01245 -0.01187 -10.82014 Y9 -0.12664 0.00000 0.00000 -0.00504 -0.00503 -0.13167 Z9 -0.42439 0.00001 0.00000 0.02591 0.02457 -0.39982 X10 -12.46758 -0.00002 0.00000 -0.01413 -0.01348 -12.48107 Y10 -1.26904 0.00002 0.00000 -0.00539 -0.00553 -1.27457 Z10 -0.78032 0.00001 0.00000 0.03487 0.03372 -0.74659 X11 -11.17530 -0.00001 0.00000 -0.01290 -0.01244 -11.18774 Y11 2.48737 -0.00002 0.00000 -0.00610 -0.00602 2.48135 Z11 -0.08582 0.00001 0.00000 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-0.00380 -0.00377 -3.08021 X79 -7.29189 -0.00001 0.00000 -0.03173 -0.03077 -7.32266 Y79 -3.79675 0.00000 0.00000 -0.00114 -0.00212 -3.79886 Z79 -4.78388 0.00001 0.00000 0.00090 0.00069 -4.78320 X80 -4.57070 -0.00002 0.00000 -0.02257 -0.02172 -4.59242 Y80 -3.66957 -0.00001 0.00000 -0.00758 -0.00795 -3.67753 Z80 -2.83083 0.00000 0.00000 -0.01118 -0.01128 -2.84211 X81 -6.11721 -0.00001 0.00000 -0.03017 -0.02917 -6.14638 Y81 -6.58917 0.00000 0.00000 -0.00441 -0.00497 -6.59414 Z81 -3.35735 0.00000 0.00000 -0.00684 -0.00628 -3.36363 X82 -10.65537 -0.00001 0.00000 -0.01657 -0.01573 -10.67110 Y82 -5.44736 -0.00002 0.00000 -0.00293 -0.00314 -5.45051 Z82 -1.29373 0.00000 0.00000 0.01692 0.01694 -1.27678 X83 -11.96490 -0.00001 0.00000 -0.00830 -0.00755 -11.97245 Y83 -5.27949 0.00000 0.00000 -0.00397 -0.00382 -5.28332 Z83 0.29710 0.00001 0.00000 0.02387 0.02378 0.32088 X84 -11.58091 -0.00001 0.00000 -0.02553 -0.02463 -11.60554 Y84 -4.70862 0.00000 0.00000 -0.00188 -0.00256 -4.71118 Z84 -2.98830 0.00001 0.00000 0.02224 0.02202 -2.96628 X85 -10.30357 -0.00001 0.00000 -0.01819 -0.01725 -10.32083 Y85 -7.45971 0.00000 0.00000 -0.00276 -0.00304 -7.46275 Z85 -1.60205 0.00001 0.00000 0.01398 0.01454 -1.58752 X86 0.62812 0.00022 0.00000 0.05338 0.05432 0.68244 Y86 -0.36241 0.00152 0.00000 0.05635 0.05516 -0.30725 Z86 -6.86388 0.00042 0.00000 -0.00473 -0.00541 -6.86929 X87 0.23734 0.00024 0.00000 0.07563 0.07641 0.31375 Y87 3.04878 -0.00025 0.00000 0.04947 0.04837 3.09715 Z87 -6.47423 0.00062 0.00000 0.04605 0.04448 -6.42974 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.076410 0.001800 NO RMS Displacement 0.018533 0.001200 NO Predicted change in Energy=-7.418861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.491566 0.500552 -0.230290 2 17 0 1.786031 2.464394 3.586615 3 8 0 -2.167745 -0.327773 0.055197 4 8 0 0.188300 -0.840160 0.798185 5 7 0 -1.199375 2.209632 0.239937 6 7 0 1.194039 1.453617 -0.062899 7 6 0 -3.352733 0.185428 -0.069692 8 6 0 -4.484194 -0.668239 -0.281907 9 6 0 -5.725695 -0.069762 -0.359622 10 1 0 -6.599014 -0.687343 -0.526548 11 6 0 -5.930186 1.318369 -0.238353 12 6 0 -4.854376 2.138425 -0.047774 13 1 0 -4.980720 3.212065 0.042241 14 6 0 -3.553346 1.589742 0.025577 15 6 0 -2.469485 2.486184 0.233149 16 1 0 -2.751553 3.522870 0.400341 17 6 0 -0.200551 3.268609 0.504863 18 1 0 0.101866 3.163111 1.554146 19 6 0 -0.633740 4.703934 0.233609 20 1 0 -1.441638 5.000405 0.906523 21 1 0 -1.007730 4.787043 -0.794175 22 6 0 0.553583 5.651205 0.437418 23 1 0 0.840351 5.642322 1.495317 24 1 0 0.244048 6.671515 0.199851 25 6 0 1.757712 5.249684 -0.413310 26 1 0 2.595549 5.924168 -0.222824 27 1 0 1.505583 5.345684 -1.475901 28 6 0 2.184739 3.810208 -0.117261 29 1 0 3.026254 3.526663 -0.756156 30 1 0 2.508271 3.732776 0.926623 31 6 0 1.003926 2.881424 -0.350030 32 1 0 0.697285 2.950122 -1.401186 33 6 0 2.298846 1.010842 0.433973 34 1 0 3.146452 1.685985 0.518212 35 6 0 2.514135 -0.336753 0.852667 36 6 0 3.821896 -0.743631 1.164645 37 1 0 4.632994 -0.029850 1.075477 38 6 0 4.056998 -2.038436 1.544697 39 6 0 2.984025 -2.939026 1.622904 40 1 0 3.208516 -3.958321 1.908851 41 6 0 1.672979 -2.588276 1.351583 42 6 0 1.429867 -1.236217 0.980292 43 8 0 -0.400401 0.265337 -1.801938 44 1 0 5.060032 -2.375252 1.774080 45 1 0 -6.932684 1.722307 -0.303391 46 6 0 0.681369 0.639811 -3.195067 47 6 0 1.993805 0.757939 -2.737394 48 1 0 2.416485 1.753463 -2.638103 49 6 0 2.850954 -0.343435 -2.426031 50 6 0 2.347179 -1.641516 -2.210735 51 6 0 4.235209 -0.119851 -2.283617 52 6 0 3.206641 -2.680110 -1.898056 53 1 0 1.279995 -1.824331 -2.264887 54 6 0 5.088671 -1.166837 -1.997205 55 1 0 4.625489 0.883417 -2.418018 56 6 0 4.575094 -2.448730 -1.799468 57 1 0 2.809912 -3.671002 -1.712815 58 1 0 6.153377 -0.988979 -1.906241 59 1 0 5.243499 -3.265884 -1.554785 60 6 0 0.523038 -3.598917 1.435447 61 6 0 -4.294722 -2.181415 -0.444102 62 6 0 -0.210994 -3.668561 0.082042 63 1 0 -0.652213 -2.710583 -0.185823 64 1 0 0.478097 -3.977184 -0.710502 65 1 0 -1.016267 -4.407222 0.135800 66 6 0 -0.449035 -3.181950 2.554883 67 1 0 0.065326 -3.174184 3.520780 68 1 0 -0.862685 -2.191220 2.370608 69 1 0 -1.276302 -3.895839 2.614648 70 6 0 1.029380 -5.011433 1.757348 71 1 0 1.523227 -5.060546 2.732032 72 1 0 0.176408 -5.694456 1.786506 73 1 0 1.723533 -5.379517 0.995927 74 6 0 -3.682851 -2.771551 0.838940 75 1 0 -3.557017 -3.853318 0.727746 76 1 0 -2.709230 -2.334406 1.046367 77 1 0 -4.341745 -2.592685 1.694581 78 6 0 -3.375369 -2.460570 -1.649765 79 1 0 -3.837752 -2.096961 -2.572746 80 1 0 -2.405058 -1.979597 -1.533413 81 1 0 -3.215360 -3.538531 -1.751599 82 6 0 -5.625480 -2.901203 -0.700919 83 1 0 -6.324127 -2.780665 0.132275 84 1 0 -6.112070 -2.551921 -1.616410 85 1 0 -5.432188 -3.970961 -0.817198 86 1 0 0.399916 -0.272303 -3.708534 87 1 0 0.191891 1.536332 -3.556051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914999 0.0744127 0.0543113 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.3627873951 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.2534601966 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000861 0.000987 -0.000763 Ang= 0.17 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74520768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 4964. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 4230 3196. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 4964. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2482 2131. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63234001 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000033646 -0.000075632 -0.000395705 2 17 -0.000039548 -0.000024746 -0.000005188 3 8 -0.000013998 0.000048751 0.000012462 4 8 -0.000082990 0.000027798 -0.000036759 5 7 -0.000040993 -0.000020556 -0.000019800 6 7 -0.000042741 0.000019861 0.000075605 7 6 -0.000009922 0.000003557 -0.000005753 8 6 -0.000005712 0.000014891 0.000005321 9 6 0.000024618 -0.000008937 0.000007587 10 1 0.000011269 -0.000001799 0.000010781 11 6 -0.000001314 -0.000007103 0.000008406 12 6 0.000021571 -0.000015776 0.000010327 13 1 0.000000997 -0.000011384 0.000009227 14 6 -0.000017066 -0.000011238 0.000002058 15 6 -0.000005011 -0.000008253 0.000000522 16 1 -0.000001047 -0.000009297 0.000006090 17 6 0.000001444 0.000005624 0.000006822 18 1 0.000007415 0.000007398 0.000001226 19 6 -0.000014335 0.000004042 -0.000000635 20 1 0.000003416 -0.000002392 0.000001486 21 1 -0.000005967 -0.000000497 0.000008222 22 6 -0.000001505 -0.000002191 0.000004966 23 1 -0.000002838 -0.000001277 -0.000005822 24 1 -0.000005178 -0.000002314 0.000001792 25 6 -0.000008346 0.000001993 -0.000006469 26 1 -0.000006268 0.000000846 -0.000002160 27 1 -0.000008590 0.000005371 -0.000002197 28 6 0.000003241 -0.000001899 0.000009806 29 1 -0.000009178 -0.000019790 -0.000025829 30 1 -0.000006130 -0.000004355 -0.000004446 31 6 -0.000020281 0.000002842 -0.000016330 32 1 -0.000008698 -0.000006503 -0.000058825 33 6 0.000046286 -0.000014516 0.000017340 34 1 -0.000012971 0.000000281 -0.000016903 35 6 -0.000026519 0.000006610 0.000053807 36 6 -0.000001149 0.000005399 -0.000003757 37 1 -0.000005260 0.000004638 -0.000009598 38 6 -0.000009533 -0.000005983 -0.000003438 39 6 0.000015703 0.000010498 -0.000005137 40 1 0.000001324 0.000004522 -0.000005673 41 6 -0.000018708 0.000018863 -0.000005738 42 6 0.000066314 -0.000005396 -0.000000403 43 8 -0.000143859 0.000120908 0.000455086 44 1 -0.000002888 0.000005933 -0.000007239 45 1 0.000025504 -0.000014808 0.000014058 46 6 0.000122727 -0.000515849 -0.000612392 47 6 -0.000237239 -0.000030044 -0.000123232 48 1 -0.000011766 -0.000109163 0.000017884 49 6 0.000087912 -0.000107240 0.000061528 50 6 0.000108766 0.000068877 -0.000015011 51 6 -0.000003834 -0.000086713 0.000012628 52 6 0.000003943 0.000089239 -0.000013929 53 1 0.000078258 0.000023107 0.000018863 54 6 -0.000072414 -0.000028732 -0.000003175 55 1 -0.000001878 -0.000123028 0.000026778 56 6 0.000005729 0.000067039 -0.000016114 57 1 0.000037645 0.000097064 -0.000039805 58 1 -0.000064818 -0.000035637 -0.000005378 59 1 -0.000061262 0.000073733 -0.000026965 60 6 -0.000000459 -0.000002516 -0.000006342 61 6 -0.000013356 -0.000015676 -0.000002557 62 6 0.000000059 0.000004659 -0.000006115 63 1 0.000001717 -0.000015288 -0.000005992 64 1 0.000003303 0.000006220 -0.000008141 65 1 0.000001914 0.000000308 -0.000004573 66 6 -0.000000017 0.000000419 -0.000004981 67 1 0.000000142 0.000002640 -0.000004602 68 1 -0.000003223 0.000007480 -0.000004890 69 1 0.000000030 0.000001067 -0.000003707 70 6 -0.000000485 -0.000000120 -0.000005378 71 1 0.000000448 0.000002357 -0.000005112 72 1 0.000001261 0.000000981 -0.000002818 73 1 0.000000050 0.000000746 -0.000004852 74 6 -0.000009710 0.000004609 -0.000003084 75 1 -0.000002123 -0.000000291 -0.000002125 76 1 -0.000013513 0.000003457 -0.000002546 77 1 0.000008154 -0.000003517 -0.000009796 78 6 -0.000014829 0.000002593 -0.000000051 79 1 -0.000002429 -0.000001880 0.000012027 80 1 -0.000006851 0.000002897 0.000001490 81 1 -0.000010795 0.000005146 0.000001874 82 6 -0.000008103 0.000004344 0.000003827 83 1 0.000008879 -0.000005231 -0.000007989 84 1 0.000000770 -0.000002221 0.000021681 85 1 -0.000006774 0.000000235 0.000004179 86 1 0.000186489 0.000824148 0.000279477 87 1 0.000203476 -0.000254197 0.000410223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824148 RMS 0.000095522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20476 0.00008 0.00011 0.00017 0.00023 Eigenvalues --- 0.00032 0.00052 0.00062 0.00089 0.00092 Eigenvalues --- 0.00108 0.00112 0.00123 0.00154 0.00165 Eigenvalues --- 0.00170 0.00189 0.00231 0.00240 0.00283 Eigenvalues --- 0.00288 0.00323 0.00342 0.00400 0.00450 Eigenvalues --- 0.00478 0.00516 0.00526 0.00550 0.00572 Eigenvalues --- 0.00621 0.00665 0.00742 0.00787 0.00814 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01357 0.01493 Eigenvalues --- 0.01548 0.01649 0.01698 0.01830 0.01937 Eigenvalues --- 0.01991 0.02035 0.02162 0.02173 0.02419 Eigenvalues --- 0.02489 0.02706 0.02830 0.02972 0.03239 Eigenvalues --- 0.03428 0.03580 0.03637 0.03768 0.03874 Eigenvalues --- 0.04301 0.04546 0.04567 0.04689 0.04868 Eigenvalues --- 0.04905 0.04980 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05743 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05979 0.06306 Eigenvalues --- 0.06350 0.06531 0.06632 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07132 0.07173 0.07386 Eigenvalues --- 0.07461 0.07651 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09911 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10984 Eigenvalues --- 0.11127 0.11152 0.11200 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12875 0.13169 0.13501 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16974 0.17084 Eigenvalues --- 0.17266 0.17896 0.18115 0.18192 0.18339 Eigenvalues --- 0.18399 0.18435 0.19478 0.19524 0.19714 Eigenvalues --- 0.20072 0.20401 0.20624 0.21371 0.21776 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24830 0.25111 0.25308 0.26936 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32327 0.32749 0.36468 0.37829 Eigenvalues --- 0.40173 0.41511 0.41734 0.42410 0.42541 Eigenvalues --- 0.43460 0.45780 0.46632 0.47758 0.48555 Eigenvalues --- 0.49862 0.50274 0.52320 0.55379 0.58857 Eigenvalues --- 0.61162 0.61765 0.62783 0.63677 0.64099 Eigenvalues --- 0.64694 0.66809 0.67893 0.68029 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71674 0.72811 Eigenvalues --- 0.73076 0.75446 0.76415 0.77111 0.78221 Eigenvalues --- 0.78972 0.79657 0.81114 0.81476 0.81619 Eigenvalues --- 0.81670 0.81784 0.82010 0.82397 0.83252 Eigenvalues --- 0.83815 0.84387 0.85007 0.85991 0.86485 Eigenvalues --- 0.87471 0.87567 0.87661 0.87927 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95935 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10452 Eigenvalues --- 1.14046 1.18803 1.20529 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56015 -0.55271 0.43628 -0.30320 -0.14280 Y46 Y43 Z3 Y47 Z86 1 0.13803 -0.10977 0.07626 0.07150 0.05453 RFO step: Lambda0=2.020472724D-06 Lambda=-5.31958868D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 TrRot= -0.001613 -0.001040 -0.000482 0.305555 -0.000485 -0.305458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.92048 0.00003 0.00000 0.00610 0.00451 -0.91597 Y1 0.87789 -0.00008 0.00000 0.00747 0.00637 0.88426 Z1 -0.22094 -0.00040 0.00000 -0.01305 -0.01383 -0.23477 X2 3.48584 -0.00004 0.00000 -0.12171 -0.12702 3.35882 Y2 4.24965 -0.00002 0.00000 -0.06717 -0.06892 4.18073 Z2 7.09608 -0.00001 0.00000 0.00578 0.00747 7.10354 X3 -4.09150 -0.00001 0.00000 0.00429 0.00262 -4.08888 Y3 -0.69108 0.00005 0.00000 0.00354 0.00206 -0.68903 Z3 0.28636 0.00001 0.00000 -0.02581 -0.02829 0.25807 X4 0.36991 -0.00008 0.00000 0.00121 -0.00097 0.36894 Y4 -1.74450 0.00003 0.00000 0.00503 0.00380 -1.74070 Z4 1.59701 -0.00004 0.00000 -0.01262 -0.01318 1.58383 X5 -2.22809 -0.00004 0.00000 0.00055 -0.00183 -2.22992 Y5 4.07384 -0.00002 0.00000 0.00472 0.00335 4.07718 Z5 0.82102 -0.00002 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-10.33012 Y85 -7.46275 0.00000 0.00000 -0.00395 -0.00577 -7.46852 Z85 -1.58752 0.00000 0.00000 0.03205 0.02570 -1.56182 X86 0.68244 0.00019 0.00000 0.03581 0.03741 0.71985 Y86 -0.30725 0.00082 0.00000 0.05218 0.05222 -0.25503 Z86 -6.86929 0.00028 0.00000 -0.01652 -0.01671 -6.88600 X87 0.31375 0.00020 0.00000 0.05652 0.05756 0.37131 Y87 3.09715 -0.00025 0.00000 0.04798 0.04791 3.14506 Z87 -6.42974 0.00041 0.00000 0.02955 0.02969 -6.40005 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.127020 0.001800 NO RMS Displacement 0.018431 0.001200 NO Predicted change in Energy=-2.748166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489735 0.501741 -0.238022 2 17 0 1.691274 2.436563 3.601199 3 8 0 -2.161649 -0.341766 0.033067 4 8 0 0.193496 -0.836789 0.791304 5 7 0 -1.214894 2.203321 0.231925 6 7 0 1.186084 1.467342 -0.056109 7 6 0 -3.351547 0.161456 -0.084286 8 6 0 -4.477416 -0.701067 -0.292824 9 6 0 -5.724154 -0.112616 -0.363249 10 1 0 -6.593300 -0.737010 -0.526846 11 6 0 -5.939743 1.273530 -0.237912 12 6 0 -4.869919 2.101840 -0.049862 13 1 0 -5.004775 3.174103 0.044176 14 6 0 -3.563905 1.563738 0.016611 15 6 0 -2.487515 2.468613 0.224933 16 1 0 -2.778482 3.502489 0.394217 17 6 0 -0.226933 3.271228 0.502030 18 1 0 0.069314 3.169337 1.553462 19 6 0 -0.670574 4.702371 0.225421 20 1 0 -1.485439 4.993140 0.892287 21 1 0 -1.038398 4.780463 -0.804929 22 6 0 0.506999 5.660298 0.435970 23 1 0 0.785684 5.656301 1.496020 24 1 0 0.190525 6.677369 0.193773 25 6 0 1.721160 5.267581 -0.404472 26 1 0 2.551671 5.949548 -0.208721 27 1 0 1.476597 5.359453 -1.469157 28 6 0 2.157977 3.832197 -0.102732 29 1 0 3.006950 3.554852 -0.734468 30 1 0 2.474239 3.758936 0.943706 31 6 0 0.986632 2.893659 -0.343914 32 1 0 0.687560 2.960198 -1.397457 33 6 0 2.291259 1.032411 0.447101 34 1 0 3.133011 1.714051 0.537801 35 6 0 2.514733 -0.314475 0.863306 36 6 0 3.824123 -0.711984 1.180664 37 1 0 4.629882 0.008643 1.098196 38 6 0 4.067649 -2.006229 1.557203 39 6 0 3.001372 -2.915349 1.627151 40 1 0 3.232367 -3.933760 1.911039 41 6 0 1.688981 -2.574075 1.350241 42 6 0 1.437060 -1.223114 0.981103 43 8 0 -0.382426 0.272727 -1.809925 44 1 0 5.072187 -2.335927 1.790269 45 1 0 -6.945978 1.669179 -0.297126 46 6 0 0.711913 0.668366 -3.186341 47 6 0 2.020994 0.782894 -2.716891 48 1 0 2.441792 1.777995 -2.605107 49 6 0 2.877620 -0.320032 -2.409730 50 6 0 2.373543 -1.620228 -2.208104 51 6 0 4.260836 -0.096427 -2.256567 52 6 0 3.231762 -2.660421 -1.897370 53 1 0 1.306826 -1.803238 -2.270765 54 6 0 5.113277 -1.144939 -1.972685 55 1 0 4.651420 0.908113 -2.380397 56 6 0 4.599385 -2.428660 -1.787829 57 1 0 2.834854 -3.653281 -1.723114 58 1 0 6.177267 -0.967103 -1.873395 59 1 0 5.266803 -3.247216 -1.545022 60 6 0 0.546621 -3.593788 1.426569 61 6 0 -4.277588 -2.212745 -0.456581 62 6 0 -0.181576 -3.666112 0.070127 63 1 0 -0.629706 -2.711264 -0.197366 64 1 0 0.513219 -3.967054 -0.720389 65 1 0 -0.980762 -4.411694 0.118957 66 6 0 -0.432455 -3.186765 2.543564 67 1 0 0.078312 -3.178848 3.511359 68 1 0 -0.851674 -2.198034 2.361105 69 1 0 -1.255428 -3.906004 2.597957 70 6 0 1.062488 -5.003163 1.747122 71 1 0 1.552946 -5.050851 2.723573 72 1 0 0.214649 -5.692730 1.771394 73 1 0 1.762358 -5.364099 0.987508 74 6 0 -3.657536 -2.798371 0.824570 75 1 0 -3.523415 -3.879094 0.712886 76 1 0 -2.686779 -2.353661 1.029238 77 1 0 -4.315320 -2.624810 1.682206 78 6 0 -3.359961 -2.485368 -1.665034 79 1 0 -3.827063 -2.123751 -2.586462 80 1 0 -2.392200 -1.998720 -1.550728 81 1 0 -3.193945 -3.562291 -1.768261 82 6 0 -5.604004 -2.942227 -0.709112 83 1 0 -6.300515 -2.827542 0.126767 84 1 0 -6.096613 -2.595984 -1.622599 85 1 0 -5.403169 -4.010445 -0.826762 86 1 0 0.436285 -0.235393 -3.716538 87 1 0 0.224896 1.570353 -3.537532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0915837 0.0744424 0.0543283 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6716.2061442389 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6716.0968080916 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000943 0.002275 -0.003784 Ang= -0.52 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 75060012. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 3522 828. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 689 318. Error on total polarization charges = 0.02313 SCF Done: E(RwB97XD) = -3344.63236153 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000005012 -0.000040824 -0.000132305 2 17 0.000085809 0.000067994 -0.000014489 3 8 -0.000141029 0.000068350 0.000025886 4 8 0.000003732 0.000025233 -0.000032625 5 7 -0.000084766 0.000004616 0.000012331 6 7 0.000026509 0.000003133 0.000016605 7 6 0.000038211 -0.000043827 -0.000003457 8 6 -0.000026210 0.000054503 0.000003512 9 6 0.000062075 -0.000041198 0.000000050 10 1 0.000047885 0.000021168 0.000008914 11 6 0.000011789 0.000021375 0.000009268 12 6 0.000048148 -0.000041971 0.000001183 13 1 0.000008583 -0.000009147 0.000002515 14 6 -0.000066879 -0.000004388 0.000004141 15 6 0.000020705 -0.000009642 0.000000240 16 1 0.000024528 0.000010288 0.000005064 17 6 -0.000015431 0.000014136 -0.000002462 18 1 -0.000032657 -0.000035401 0.000018244 19 6 0.000007183 0.000003805 0.000007474 20 1 -0.000034705 -0.000007860 0.000015476 21 1 -0.000005399 0.000003591 -0.000019495 22 6 -0.000017233 -0.000003890 0.000006175 23 1 0.000004022 -0.000001690 0.000021060 24 1 -0.000007859 0.000007414 0.000000747 25 6 0.000020077 -0.000017895 0.000005940 26 1 0.000002456 -0.000000747 0.000002790 27 1 -0.000004816 0.000003392 -0.000015756 28 6 0.000005610 -0.000002437 -0.000010537 29 1 0.000004569 -0.000019245 -0.000000437 30 1 0.000006891 0.000005092 -0.000010051 31 6 0.000019842 -0.000011325 -0.000006713 32 1 -0.000027152 0.000001423 -0.000032755 33 6 -0.000057678 -0.000043564 -0.000011481 34 1 -0.000007030 0.000011033 0.000036147 35 6 -0.000024253 -0.000041809 0.000003941 36 6 -0.000012589 0.000016102 0.000028307 37 1 -0.000002160 -0.000003651 -0.000007306 38 6 -0.000005194 -0.000007558 -0.000003087 39 6 0.000011249 -0.000001786 -0.000005603 40 1 -0.000006396 -0.000005618 -0.000002017 41 6 -0.000004777 0.000002485 -0.000004819 42 6 0.000019416 0.000014837 -0.000008657 43 8 -0.000011939 0.000047723 0.000063922 44 1 0.000000510 -0.000000884 -0.000002160 45 1 0.000075586 -0.000024204 0.000007159 46 6 -0.000135781 -0.000029930 -0.000233327 47 6 -0.000100971 -0.000061536 -0.000087970 48 1 -0.000062145 -0.000154087 -0.000000690 49 6 0.000006720 -0.000053068 0.000030487 50 6 0.000076760 0.000056944 -0.000015174 51 6 0.000005588 -0.000072124 0.000021036 52 6 0.000006558 0.000081861 -0.000037990 53 1 0.000088532 0.000047102 0.000014489 54 6 -0.000094548 -0.000031508 -0.000003727 55 1 -0.000045651 -0.000132278 0.000019082 56 6 -0.000021192 0.000093712 -0.000024236 57 1 0.000043770 0.000135204 -0.000012170 58 1 -0.000091338 -0.000023693 -0.000006936 59 1 -0.000065193 0.000093708 -0.000024588 60 6 -0.000001518 0.000006609 -0.000006033 61 6 -0.000010129 -0.000023615 -0.000010103 62 6 0.000000412 0.000004869 -0.000004991 63 1 0.000009368 -0.000015190 -0.000004069 64 1 0.000000444 -0.000001981 -0.000005785 65 1 0.000002086 0.000000381 -0.000004301 66 6 0.000002172 -0.000003816 -0.000003930 67 1 0.000001458 -0.000001457 0.000000833 68 1 -0.000003566 -0.000006767 -0.000002416 69 1 -0.000001803 -0.000002388 -0.000001734 70 6 0.000001488 -0.000000885 -0.000009170 71 1 0.000002769 -0.000000842 -0.000000492 72 1 -0.000002788 -0.000003230 -0.000003649 73 1 0.000005687 0.000003193 -0.000004009 74 6 -0.000009161 0.000017268 -0.000005603 75 1 -0.000002296 -0.000000393 -0.000002276 76 1 -0.000029454 0.000013126 -0.000013455 77 1 0.000023383 -0.000002419 -0.000034583 78 6 -0.000014247 0.000015333 0.000011504 79 1 0.000012124 -0.000005114 0.000028605 80 1 -0.000038906 -0.000013587 -0.000004267 81 1 -0.000003694 0.000006276 0.000003647 82 6 -0.000000481 0.000018460 0.000003233 83 1 0.000035213 -0.000001684 -0.000040127 84 1 0.000023925 -0.000010155 0.000043412 85 1 -0.000000796 -0.000000183 0.000000239 86 1 0.000166880 0.000506377 0.000213692 87 1 0.000256074 -0.000435629 0.000236664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506377 RMS 0.000062693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20476 0.00003 0.00012 0.00016 0.00028 Eigenvalues --- 0.00047 0.00051 0.00062 0.00089 0.00094 Eigenvalues --- 0.00108 0.00112 0.00123 0.00154 0.00165 Eigenvalues --- 0.00171 0.00189 0.00231 0.00240 0.00283 Eigenvalues --- 0.00288 0.00323 0.00342 0.00400 0.00450 Eigenvalues --- 0.00478 0.00517 0.00526 0.00550 0.00572 Eigenvalues --- 0.00621 0.00665 0.00742 0.00787 0.00814 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01357 0.01493 Eigenvalues --- 0.01548 0.01649 0.01698 0.01830 0.01936 Eigenvalues --- 0.01991 0.02035 0.02162 0.02173 0.02419 Eigenvalues --- 0.02489 0.02706 0.02830 0.02972 0.03240 Eigenvalues --- 0.03427 0.03580 0.03637 0.03768 0.03874 Eigenvalues --- 0.04302 0.04546 0.04567 0.04689 0.04868 Eigenvalues --- 0.04905 0.04980 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05743 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05979 0.06306 Eigenvalues --- 0.06350 0.06531 0.06631 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07132 0.07173 0.07386 Eigenvalues --- 0.07461 0.07652 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09911 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10984 Eigenvalues --- 0.11127 0.11152 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12876 0.13169 0.13501 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16974 0.17084 Eigenvalues --- 0.17266 0.17896 0.18115 0.18192 0.18339 Eigenvalues --- 0.18399 0.18435 0.19478 0.19525 0.19714 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24830 0.25111 0.25308 0.26936 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32326 0.32748 0.36467 0.37829 Eigenvalues --- 0.40173 0.41512 0.41733 0.42410 0.42541 Eigenvalues --- 0.43458 0.45779 0.46632 0.47758 0.48554 Eigenvalues --- 0.49861 0.50274 0.52319 0.55379 0.58856 Eigenvalues --- 0.61163 0.61760 0.62783 0.63675 0.64098 Eigenvalues --- 0.64693 0.66809 0.67893 0.68029 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71674 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78973 0.79657 0.81112 0.81476 0.81619 Eigenvalues --- 0.81669 0.81785 0.82009 0.82397 0.83253 Eigenvalues --- 0.83816 0.84387 0.85006 0.85992 0.86485 Eigenvalues --- 0.87470 0.87567 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10453 Eigenvalues --- 1.14045 1.18803 1.20529 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56015 -0.55267 0.43635 -0.30316 -0.14273 Y46 Y43 Z3 Y47 Z86 1 0.13808 -0.10974 0.07620 0.07154 0.05454 RFO step: Lambda0=3.732738656D-08 Lambda=-7.42535082D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 TrRot= 0.002221 0.002131 0.000208 1.057561 0.000641 -1.057596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91597 0.00001 0.00000 -0.00298 -0.00081 -0.91678 Y1 0.88426 -0.00004 0.00000 -0.00099 0.00104 0.88530 Z1 -0.23477 -0.00013 0.00000 -0.00564 -0.00563 -0.24040 X2 3.35882 0.00009 0.00000 0.13334 0.13794 3.49676 Y2 4.18073 0.00007 0.00000 0.12741 0.13338 4.31411 Z2 7.10354 -0.00001 0.00000 -0.01252 -0.01582 7.08772 X3 -4.08888 -0.00014 0.00000 -0.00446 -0.00219 -4.09107 Y3 -0.68903 0.00007 0.00000 -0.00301 -0.00060 -0.68962 Z3 0.25807 0.00003 0.00000 -0.01704 -0.01516 0.24292 X4 0.36894 0.00000 0.00000 -0.00769 -0.00504 0.36391 Y4 -1.74070 0.00003 0.00000 -0.00500 -0.00200 -1.74270 Z4 1.58383 -0.00003 0.00000 -0.00770 -0.00663 1.57720 X5 -2.22992 -0.00008 0.00000 -0.00638 -0.00376 -2.23368 Y5 4.07718 0.00000 0.00000 -0.00316 -0.00050 4.07668 Z5 0.80681 0.00001 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-7.35233 0.00001 0.00000 -0.02673 -0.02615 -7.37848 Y79 -3.80584 -0.00001 0.00000 0.00458 0.00430 -3.80155 Z79 -4.78021 0.00003 0.00000 -0.00595 -0.00130 -4.78150 X80 -4.60989 -0.00004 0.00000 -0.01778 -0.01660 -4.62649 Y80 -3.68648 -0.00001 0.00000 -0.00131 -0.00063 -3.68710 Z80 -2.85571 0.00000 0.00000 -0.01798 -0.01426 -2.86997 X81 -6.17041 0.00000 0.00000 -0.02180 -0.02087 -6.19128 Y81 -6.60171 0.00001 0.00000 0.00074 0.00119 -6.60052 Z81 -3.36663 0.00000 0.00000 -0.01766 -0.01181 -3.37844 X82 -10.67917 0.00000 0.00000 -0.01017 -0.00853 -10.68769 Y82 -5.45623 0.00002 0.00000 -0.00449 -0.00267 -5.45891 Z82 -1.25000 0.00000 0.00000 0.00775 0.01437 -1.23563 X83 -11.96938 0.00004 0.00000 -0.00203 0.00012 -11.96925 Y83 -5.28885 0.00000 0.00000 -0.00775 -0.00499 -5.29384 Z83 0.35680 -0.00004 0.00000 0.01468 0.02162 0.37842 X84 -11.62602 0.00002 0.00000 -0.01923 -0.01809 -11.64411 Y84 -4.71842 -0.00001 0.00000 -0.00227 -0.00136 -4.71978 Z84 -2.93336 0.00004 0.00000 0.01377 0.02028 -2.91308 X85 -10.33012 0.00000 0.00000 -0.01073 -0.00926 -10.33938 Y85 -7.46852 0.00000 0.00000 -0.00383 -0.00220 -7.47073 Z85 -1.56182 0.00000 0.00000 0.00281 0.01045 -1.55137 X86 0.71985 0.00017 0.00000 0.02624 0.02629 0.74614 Y86 -0.25503 0.00051 0.00000 0.02682 0.02507 -0.22996 Z86 -6.88600 0.00021 0.00000 -0.00423 -0.00413 -6.89013 X87 0.37131 0.00026 0.00000 0.03517 0.03549 0.40680 Y87 3.14506 -0.00044 0.00000 0.02426 0.02281 3.16786 Z87 -6.40005 0.00024 0.00000 0.01611 0.01443 -6.38562 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.137944 0.001800 NO RMS Displacement 0.018316 0.001200 NO Predicted change in Energy=-2.756768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489415 0.502584 -0.241472 2 17 0 1.786580 2.499346 3.581841 3 8 0 -2.168250 -0.327905 0.029436 4 8 0 0.182547 -0.840507 0.789529 5 7 0 -1.201688 2.210292 0.226410 6 7 0 1.193017 1.455151 -0.058891 7 6 0 -3.355145 0.184045 -0.079356 8 6 0 -4.489084 -0.670083 -0.279484 9 6 0 -5.731859 -0.072262 -0.340936 10 1 0 -6.606884 -0.690151 -0.497690 11 6 0 -5.936344 1.315541 -0.214421 12 6 0 -4.859107 2.135801 -0.034181 13 1 0 -4.985304 3.209050 0.060879 14 6 0 -3.556602 1.587890 0.023308 15 6 0 -2.472487 2.484755 0.224680 16 1 0 -2.754927 3.521045 0.393712 17 6 0 -0.205735 3.272603 0.490357 18 1 0 0.089983 3.175560 1.542328 19 6 0 -0.638945 4.705312 0.204913 20 1 0 -1.451167 5.006569 0.870332 21 1 0 -1.006975 4.779132 -0.825692 22 6 0 0.545927 5.655788 0.408317 23 1 0 0.825594 5.656310 1.468125 24 1 0 0.236613 6.673620 0.160036 25 6 0 1.756440 5.248963 -0.430814 26 1 0 2.592006 5.926147 -0.239966 27 1 0 1.511482 5.336208 -1.495841 28 6 0 2.183150 3.812357 -0.120446 29 1 0 3.028965 3.524455 -0.751782 30 1 0 2.499859 3.742983 0.926027 31 6 0 1.004381 2.881390 -0.354176 32 1 0 0.704165 2.944061 -1.407686 33 6 0 2.294022 1.014260 0.448670 34 1 0 3.139813 1.690760 0.539967 35 6 0 2.507036 -0.333212 0.868436 36 6 0 3.813070 -0.739228 1.189159 37 1 0 4.623655 -0.023666 1.109120 38 6 0 4.047248 -2.035297 1.565356 39 6 0 2.974940 -2.937653 1.631441 40 1 0 3.198592 -3.957846 1.914830 41 6 0 1.665487 -2.587840 1.351226 42 6 0 1.423143 -1.235016 0.982604 43 8 0 -0.380786 0.271596 -1.813032 44 1 0 5.049036 -2.371623 1.800800 45 1 0 -6.940088 1.718613 -0.266285 46 6 0 0.723106 0.660995 -3.185025 47 6 0 2.032220 0.760098 -2.712051 48 1 0 2.463775 1.750311 -2.597778 49 6 0 2.875985 -0.352552 -2.404615 50 6 0 2.356883 -1.647364 -2.206243 51 6 0 4.261233 -0.144487 -2.247585 52 6 0 3.202619 -2.697442 -1.894717 53 1 0 1.288303 -1.818250 -2.271738 54 6 0 5.101167 -1.202820 -1.962998 55 1 0 4.663388 0.855856 -2.368769 56 6 0 4.572476 -2.481022 -1.781254 57 1 0 2.794324 -3.686209 -1.723149 58 1 0 6.166822 -1.037025 -1.860605 59 1 0 5.230040 -3.307362 -1.537964 60 6 0 0.516561 -3.600405 1.424229 61 6 0 -4.302282 -2.183475 -0.442939 62 6 0 -0.211921 -3.665423 0.067515 63 1 0 -0.653679 -2.707278 -0.198709 64 1 0 0.480917 -3.969852 -0.723421 65 1 0 -1.015994 -4.405828 0.115089 66 6 0 -0.459634 -3.189413 2.542264 67 1 0 0.051061 -3.188654 3.510139 68 1 0 -0.870925 -2.196748 2.363063 69 1 0 -1.288374 -3.902177 2.594215 70 6 0 1.023249 -5.013863 1.741562 71 1 0 1.512261 -5.067345 2.718421 72 1 0 0.171090 -5.698184 1.763015 73 1 0 1.721759 -5.376994 0.981710 74 6 0 -3.677798 -2.772134 0.834652 75 1 0 -3.552379 -3.853967 0.723556 76 1 0 -2.702391 -2.334314 1.031768 77 1 0 -4.328201 -2.592525 1.696716 78 6 0 -3.395104 -2.465030 -1.657227 79 1 0 -3.865051 -2.100021 -2.575911 80 1 0 -2.422352 -1.986856 -1.549523 81 1 0 -3.239257 -3.543463 -1.760671 82 6 0 -5.636137 -2.902886 -0.685067 83 1 0 -6.325779 -2.781603 0.155617 84 1 0 -6.132580 -2.554131 -1.595563 85 1 0 -5.444436 -3.972811 -0.802513 86 1 0 0.439127 -0.237640 -3.719273 87 1 0 0.247279 1.569441 -3.534432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914429 0.0743909 0.0541589 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6713.1765778772 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6713.0672430163 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001965 -0.001283 0.004084 Ang= 0.54 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74910027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 4972. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 2259 1240. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 4972. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 4955 4710. Error on total polarization charges = 0.02319 SCF Done: E(RwB97XD) = -3344.63236429 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000005034 -0.000059156 -0.000185027 2 17 -0.000029613 -0.000049117 0.000016964 3 8 -0.000210427 0.000084384 -0.000035337 4 8 -0.000001132 -0.000011306 0.000042394 5 7 -0.000026702 0.000022315 -0.000011009 6 7 0.000063601 -0.000035574 0.000030712 7 6 0.000046370 -0.000037489 0.000007330 8 6 -0.000061403 0.000064909 -0.000000212 9 6 0.000099196 -0.000038492 -0.000000825 10 1 0.000059376 -0.000004482 0.000000947 11 6 0.000000444 0.000003790 -0.000001999 12 6 0.000079196 -0.000046632 0.000002677 13 1 0.000024485 -0.000022092 -0.000002909 14 6 -0.000069978 -0.000001787 -0.000006391 15 6 0.000026872 0.000010687 0.000006298 16 1 -0.000015983 -0.000022955 0.000004165 17 6 0.000005859 -0.000013691 0.000003727 18 1 0.000012633 0.000008070 -0.000008274 19 6 0.000012098 -0.000002100 0.000006708 20 1 0.000002069 0.000014320 0.000012851 21 1 -0.000000161 0.000000021 -0.000002742 22 6 -0.000000728 -0.000006986 0.000006044 23 1 0.000002806 -0.000003695 0.000007648 24 1 -0.000000906 -0.000003784 0.000004610 25 6 -0.000000969 0.000016433 0.000003223 26 1 -0.000000258 -0.000004331 0.000001910 27 1 -0.000000550 -0.000000461 -0.000004102 28 6 0.000002880 -0.000009795 0.000010027 29 1 -0.000009982 -0.000000864 -0.000006580 30 1 -0.000001932 -0.000007345 0.000003360 31 6 0.000000122 -0.000007114 -0.000005997 32 1 -0.000008713 0.000020139 -0.000007934 33 6 0.000000137 0.000070288 -0.000040297 34 1 -0.000029082 -0.000016909 0.000002304 35 6 -0.000022638 -0.000002417 0.000001274 36 6 0.000003557 0.000015688 0.000030847 37 1 -0.000027592 -0.000027213 -0.000011299 38 6 -0.000025196 -0.000015286 0.000007558 39 6 0.000020765 0.000021464 -0.000005612 40 1 0.000016319 0.000015138 -0.000000270 41 6 0.000004715 0.000007172 -0.000013537 42 6 0.000014980 0.000019222 -0.000013133 43 8 0.000020763 0.000080983 0.000110645 44 1 -0.000009803 -0.000003911 -0.000001561 45 1 0.000109941 -0.000042957 -0.000000864 46 6 -0.000098067 -0.000039151 -0.000236502 47 6 -0.000140244 -0.000069901 -0.000085437 48 1 -0.000072273 -0.000153283 -0.000005468 49 6 -0.000009212 -0.000092600 0.000057888 50 6 0.000073165 0.000100340 0.000006382 51 6 -0.000016678 -0.000042522 0.000012325 52 6 0.000025987 0.000057028 -0.000048759 53 1 0.000107001 0.000054181 0.000000540 54 6 -0.000090998 -0.000085457 0.000007315 55 1 -0.000071439 -0.000181403 0.000014253 56 6 -0.000006689 0.000134817 -0.000036383 57 1 0.000070306 0.000176811 -0.000013512 58 1 -0.000107408 -0.000026423 -0.000008180 59 1 -0.000053389 0.000095313 -0.000018140 60 6 0.000013218 -0.000014786 0.000002797 61 6 -0.000015314 -0.000032903 -0.000007647 62 6 -0.000000578 -0.000006960 -0.000015173 63 1 0.000004020 0.000019325 -0.000000702 64 1 -0.000019724 0.000012053 0.000024731 65 1 0.000007742 0.000004838 -0.000003183 66 6 0.000003027 -0.000002768 0.000002144 67 1 -0.000002614 -0.000002213 -0.000008808 68 1 -0.000001092 -0.000000014 -0.000003165 69 1 0.000004535 0.000002214 -0.000002455 70 6 -0.000003646 -0.000006488 -0.000009473 71 1 0.000004149 -0.000002367 0.000002740 72 1 0.000000610 -0.000001125 -0.000003937 73 1 -0.000005288 0.000002359 0.000002975 74 6 -0.000023234 0.000031695 -0.000001755 75 1 -0.000005008 0.000001490 -0.000004527 76 1 -0.000037950 0.000008442 -0.000012223 77 1 0.000037443 -0.000006363 -0.000057607 78 6 -0.000023443 0.000027317 0.000013270 79 1 0.000028397 -0.000011629 0.000047186 80 1 -0.000039735 -0.000002979 -0.000000199 81 1 -0.000007671 0.000013046 0.000007134 82 6 -0.000013031 0.000035772 0.000004727 83 1 0.000052058 -0.000006444 -0.000065494 84 1 0.000041193 -0.000020320 0.000058130 85 1 -0.000006381 0.000005187 -0.000002002 86 1 0.000155298 0.000403112 0.000225953 87 1 0.000172552 -0.000354322 0.000201931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403112 RMS 0.000061133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00009 0.00012 0.00024 0.00034 Eigenvalues --- 0.00050 0.00060 0.00062 0.00089 0.00093 Eigenvalues --- 0.00108 0.00112 0.00123 0.00154 0.00165 Eigenvalues --- 0.00171 0.00189 0.00231 0.00240 0.00283 Eigenvalues --- 0.00288 0.00323 0.00342 0.00400 0.00450 Eigenvalues --- 0.00478 0.00516 0.00526 0.00550 0.00572 Eigenvalues --- 0.00621 0.00665 0.00742 0.00787 0.00814 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01357 0.01493 Eigenvalues --- 0.01548 0.01649 0.01698 0.01830 0.01936 Eigenvalues --- 0.01991 0.02035 0.02162 0.02173 0.02419 Eigenvalues --- 0.02489 0.02706 0.02830 0.02972 0.03240 Eigenvalues --- 0.03427 0.03580 0.03637 0.03768 0.03874 Eigenvalues --- 0.04302 0.04546 0.04567 0.04689 0.04868 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05521 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05743 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05979 0.06306 Eigenvalues --- 0.06350 0.06531 0.06631 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07132 0.07173 0.07386 Eigenvalues --- 0.07461 0.07652 0.07755 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10984 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12876 0.13169 0.13501 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16974 0.17084 Eigenvalues --- 0.17266 0.17896 0.18115 0.18191 0.18339 Eigenvalues --- 0.18399 0.18435 0.19478 0.19525 0.19715 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24830 0.25111 0.25308 0.26937 Eigenvalues --- 0.27527 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31370 0.32327 0.32749 0.36467 0.37830 Eigenvalues --- 0.40173 0.41515 0.41731 0.42410 0.42540 Eigenvalues --- 0.43459 0.45779 0.46632 0.47758 0.48554 Eigenvalues --- 0.49862 0.50275 0.52320 0.55379 0.58856 Eigenvalues --- 0.61166 0.61766 0.62783 0.63675 0.64098 Eigenvalues --- 0.64691 0.66809 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78974 0.79658 0.81112 0.81476 0.81618 Eigenvalues --- 0.81669 0.81787 0.82009 0.82397 0.83252 Eigenvalues --- 0.83816 0.84387 0.85006 0.85993 0.86485 Eigenvalues --- 0.87471 0.87566 0.87662 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10453 Eigenvalues --- 1.14046 1.18803 1.20529 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56013 -0.55264 0.43645 -0.30311 -0.14266 Y46 Y43 Z3 Y47 Z86 1 0.13814 -0.10970 0.07612 0.07157 0.05453 RFO step: Lambda0=7.004780175D-08 Lambda=-8.50706569D-06. Linear search not attempted -- option 19 set. TrRot= -0.001053 -0.000724 0.000659 0.630705 -0.000244 -0.630682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91678 -0.00001 0.00000 0.00034 -0.00069 -0.91746 Y1 0.88530 -0.00006 0.00000 0.00090 0.00019 0.88548 Z1 -0.24040 -0.00019 0.00000 0.00125 0.00185 -0.23855 X2 3.49676 -0.00003 0.00000 -0.06023 -0.06278 3.43399 Y2 4.31411 -0.00005 0.00000 -0.04910 -0.05077 4.26334 Z2 7.08772 0.00002 0.00000 0.00237 0.00432 7.09204 X3 -4.09107 -0.00021 0.00000 0.00006 -0.00102 -4.09209 Y3 -0.68962 0.00008 0.00000 0.00256 0.00171 -0.68792 Z3 0.24292 -0.00004 0.00000 0.00368 0.00343 0.24635 X4 0.36391 0.00000 0.00000 0.00017 -0.00116 0.36275 Y4 -1.74270 -0.00001 0.00000 0.00250 0.00156 -1.74114 Z4 1.57720 0.00004 0.00000 0.00371 0.00419 1.58139 X5 -2.23368 -0.00003 0.00000 0.00194 0.00063 -2.23305 Y5 4.07668 0.00002 0.00000 0.00255 0.00166 4.07835 Z5 0.80290 -0.00001 0.00000 -0.00099 -0.00019 0.80271 X6 2.27652 0.00006 0.00000 0.00108 -0.00006 2.27645 Y6 2.65274 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-0.00297 -4.62946 Y80 -3.68710 0.00000 0.00000 0.00429 0.00387 -3.68323 Z80 -2.86997 0.00000 0.00000 0.00249 0.00170 -2.86827 X81 -6.19128 -0.00001 0.00000 -0.00298 -0.00321 -6.19449 Y81 -6.60052 0.00001 0.00000 0.00456 0.00419 -6.59633 Z81 -3.37844 0.00001 0.00000 0.00239 0.00088 -3.37756 X82 -10.68769 -0.00001 0.00000 -0.00065 -0.00134 -10.68903 Y82 -5.45891 0.00004 0.00000 0.00348 0.00269 -5.45621 Z82 -1.23563 0.00000 0.00000 0.00685 0.00462 -1.23101 X83 -11.96925 0.00005 0.00000 0.00065 -0.00036 -11.96962 Y83 -5.29384 -0.00001 0.00000 0.00315 0.00210 -5.29174 Z83 0.37842 -0.00007 0.00000 0.00765 0.00519 0.38361 X84 -11.64411 0.00004 0.00000 -0.00173 -0.00210 -11.64621 Y84 -4.71978 -0.00002 0.00000 0.00386 0.00329 -4.71649 Z84 -2.91308 0.00006 0.00000 0.00787 0.00555 -2.90753 X85 -10.33938 -0.00001 0.00000 -0.00105 -0.00163 -10.34100 Y85 -7.47073 0.00001 0.00000 0.00354 0.00280 -7.46792 Z85 -1.55137 0.00000 0.00000 0.00612 0.00367 -1.54770 X86 0.74614 0.00016 0.00000 0.00269 0.00300 0.74913 Y86 -0.22996 0.00040 0.00000 -0.01296 -0.01268 -0.24264 Z86 -6.89013 0.00023 0.00000 0.00712 0.00789 -6.88224 X87 0.40680 0.00017 0.00000 -0.00305 -0.00291 0.40389 Y87 3.16786 -0.00035 0.00000 -0.01554 -0.01534 3.15253 Z87 -6.38562 0.00020 0.00000 -0.00214 -0.00095 -6.38658 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.062776 0.001800 NO RMS Displacement 0.007022 0.001200 NO Predicted change in Energy=-4.542710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.490097 0.502089 -0.241039 2 17 0 1.740686 2.475713 3.589620 3 8 0 -2.166144 -0.334572 0.027552 4 8 0 0.185671 -0.838885 0.790239 5 7 0 -1.209006 2.207087 0.227084 6 7 0 1.188666 1.460886 -0.056499 7 6 0 -3.354725 0.172922 -0.081495 8 6 0 -4.485109 -0.685254 -0.283750 9 6 0 -5.729945 -0.092175 -0.345173 10 1 0 -6.602318 -0.713292 -0.503535 11 6 0 -5.939756 1.294599 -0.216678 12 6 0 -4.865840 2.118732 -0.034556 13 1 0 -4.996093 3.191336 0.061898 14 6 0 -3.561459 1.575776 0.022942 15 6 0 -2.480840 2.476574 0.225560 16 1 0 -2.767457 3.511518 0.395693 17 6 0 -0.217248 3.273073 0.492016 18 1 0 0.078038 3.176675 1.544204 19 6 0 -0.655518 4.704203 0.206268 20 1 0 -1.469202 5.002620 0.871209 21 1 0 -1.023201 4.776666 -0.824581 22 6 0 0.525676 5.659117 0.410424 23 1 0 0.804441 5.660980 1.470495 24 1 0 0.212775 6.675733 0.161646 25 6 0 1.738476 5.256667 -0.427509 26 1 0 2.571373 5.936953 -0.236073 27 1 0 1.494237 5.342617 -1.492816 28 6 0 2.170074 3.821675 -0.116377 29 1 0 3.017731 3.536693 -0.746548 30 1 0 2.486008 3.753814 0.930479 31 6 0 0.994976 2.886462 -0.351538 32 1 0 0.695668 2.948529 -1.405367 33 6 0 2.290299 1.024334 0.453288 34 1 0 3.133205 1.704074 0.546632 35 6 0 2.507990 -0.322583 0.872342 36 6 0 3.815029 -0.723512 1.195175 37 1 0 4.622735 -0.004509 1.117586 38 6 0 4.053932 -2.019138 1.569943 39 6 0 2.985506 -2.926304 1.631596 40 1 0 3.213088 -3.946103 1.913229 41 6 0 1.675181 -2.581657 1.348981 42 6 0 1.427680 -1.228966 0.983401 43 8 0 -0.378897 0.271919 -1.812198 44 1 0 5.056608 -2.351551 1.807127 45 1 0 -6.944847 1.693866 -0.268664 46 6 0 0.725627 0.663394 -3.182517 47 6 0 2.033201 0.769784 -2.708317 48 1 0 2.459099 1.762040 -2.593800 49 6 0 2.882737 -0.337782 -2.399734 50 6 0 2.370902 -1.635103 -2.202363 51 6 0 4.266357 -0.122074 -2.241346 52 6 0 3.222246 -2.680384 -1.891180 53 1 0 1.303519 -1.811715 -2.268488 54 6 0 5.111964 -1.175522 -1.956729 55 1 0 4.662803 0.880255 -2.361680 56 6 0 4.590532 -2.456467 -1.776552 57 1 0 2.819513 -3.671151 -1.720208 58 1 0 6.176351 -1.003802 -1.853290 59 1 0 5.252466 -3.279036 -1.533330 60 6 0 0.530689 -3.599624 1.416340 61 6 0 -4.292351 -2.197590 -0.449730 62 6 0 -0.196008 -3.662005 0.058515 63 1 0 -0.641800 -2.704718 -0.204078 64 1 0 0.499077 -3.959867 -0.732932 65 1 0 -0.996736 -4.406270 0.101936 66 6 0 -0.448540 -3.197684 2.534984 67 1 0 0.060929 -3.199289 3.503505 68 1 0 -0.863551 -2.205831 2.359755 69 1 0 -1.274518 -3.913954 2.582610 70 6 0 1.043303 -5.012231 1.727981 71 1 0 1.530811 -5.068132 2.705467 72 1 0 0.194284 -5.700594 1.744644 73 1 0 1.744867 -5.368459 0.967655 74 6 0 -3.666171 -2.786013 0.826997 75 1 0 -3.535722 -3.867032 0.713791 76 1 0 -2.693005 -2.344059 1.025661 77 1 0 -4.317960 -2.611136 1.688872 78 6 0 -3.383501 -2.473198 -1.663981 79 1 0 -3.854339 -2.108216 -2.582138 80 1 0 -2.412775 -1.991371 -1.554837 81 1 0 -3.223357 -3.550786 -1.769436 82 6 0 -5.623091 -2.921822 -0.693897 83 1 0 -6.313711 -2.804668 0.146427 84 1 0 -6.120226 -2.573527 -1.604069 85 1 0 -5.427147 -3.990789 -0.813000 86 1 0 0.447550 -0.236571 -3.715151 87 1 0 0.245256 1.567856 -3.532863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0915513 0.0744191 0.0542030 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6714.7604245307 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.6510510703 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000863 0.000856 -0.002028 Ang= -0.27 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74490867. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 4956. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 4980 4927. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 4956. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 4980 4927. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63236955 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000002804 0.000021535 0.000018790 2 17 -0.000002535 -0.000001659 -0.000003162 3 8 -0.000012434 0.000001047 0.000010615 4 8 0.000006925 0.000006208 -0.000022831 5 7 -0.000037010 -0.000000083 0.000007693 6 7 0.000026197 -0.000010174 -0.000000228 7 6 0.000005793 -0.000003162 0.000000688 8 6 -0.000002446 0.000005500 -0.000004324 9 6 0.000006727 -0.000008364 -0.000000961 10 1 0.000002310 0.000007663 -0.000001436 11 6 0.000005857 0.000002273 -0.000000587 12 6 0.000008912 -0.000005215 0.000000794 13 1 -0.000000352 -0.000000215 -0.000001224 14 6 -0.000002547 0.000003831 0.000001328 15 6 0.000015130 -0.000008326 0.000000941 16 1 0.000014624 0.000008902 0.000002630 17 6 -0.000005665 -0.000002069 0.000006108 18 1 0.000006023 0.000003844 0.000004536 19 6 -0.000004243 -0.000000034 0.000002918 20 1 -0.000003674 -0.000006963 -0.000001898 21 1 0.000003843 0.000000840 0.000010080 22 6 -0.000002834 -0.000000683 0.000011437 23 1 -0.000001793 -0.000000985 -0.000004448 24 1 0.000000988 -0.000005264 0.000005958 25 6 -0.000000625 -0.000003747 0.000008946 26 1 -0.000000549 -0.000001907 0.000003978 27 1 0.000001545 0.000000307 0.000010716 28 6 0.000005343 0.000008799 0.000009569 29 1 0.000001522 -0.000001118 0.000002604 30 1 -0.000001415 0.000002861 -0.000002727 31 6 0.000002553 -0.000003990 0.000005220 32 1 -0.000001939 0.000001807 0.000011823 33 6 -0.000036987 -0.000013744 -0.000019326 34 1 0.000002637 0.000006176 0.000011841 35 6 -0.000009009 -0.000008413 -0.000001348 36 6 -0.000003063 -0.000000777 -0.000001955 37 1 -0.000001142 -0.000002851 0.000002010 38 6 -0.000006475 -0.000009441 -0.000006192 39 6 0.000002863 0.000002851 -0.000001707 40 1 -0.000004312 -0.000003684 -0.000001246 41 6 0.000008580 -0.000008476 -0.000004773 42 6 0.000004014 0.000000465 0.000003663 43 8 -0.000031811 -0.000049121 0.000031575 44 1 -0.000002410 -0.000001799 -0.000002119 45 1 0.000008586 -0.000001588 -0.000000209 46 6 0.000109260 0.000046215 0.000155217 47 6 0.000004382 0.000052273 0.000036873 48 1 0.000019874 0.000056751 0.000018305 49 6 0.000023141 0.000000202 -0.000012049 50 6 -0.000034481 -0.000020431 -0.000012389 51 6 0.000000127 0.000034693 -0.000007143 52 6 -0.000000633 -0.000033762 0.000003759 53 1 -0.000038086 0.000000237 -0.000013125 54 6 0.000042329 0.000005830 0.000003044 55 1 0.000022087 0.000067925 -0.000002896 56 6 0.000000642 -0.000033556 0.000004787 57 1 -0.000022506 -0.000057627 -0.000001601 58 1 0.000048004 0.000009941 0.000003078 59 1 0.000027609 -0.000039784 0.000005967 60 6 0.000001556 0.000003124 0.000000095 61 6 0.000003481 -0.000004230 -0.000004337 62 6 -0.000002262 -0.000001454 -0.000006666 63 1 0.000006094 -0.000009161 0.000000341 64 1 -0.000023447 -0.000004369 0.000029855 65 1 0.000003526 0.000006316 -0.000001048 66 6 0.000001374 0.000002469 -0.000001459 67 1 -0.000003217 0.000000547 -0.000010747 68 1 0.000003860 -0.000025226 0.000005566 69 1 0.000003908 0.000005578 0.000000425 70 6 0.000004629 0.000001170 -0.000006750 71 1 0.000001319 0.000000718 -0.000005308 72 1 0.000003635 0.000006172 -0.000000692 73 1 -0.000003747 0.000005665 0.000010260 74 6 -0.000006696 0.000001095 -0.000005456 75 1 -0.000002564 0.000002132 -0.000002480 76 1 -0.000000001 0.000005814 -0.000002226 77 1 0.000005262 -0.000000890 -0.000007626 78 6 -0.000004652 0.000002839 -0.000003577 79 1 0.000006426 -0.000002614 0.000007903 80 1 0.000001741 0.000002084 -0.000000099 81 1 0.000000737 0.000003119 0.000000100 82 6 0.000002407 -0.000003598 -0.000005607 83 1 0.000006946 0.000000527 -0.000008424 84 1 0.000004987 -0.000000815 0.000004234 85 1 0.000000471 0.000001120 -0.000002883 86 1 -0.000123662 -0.000262234 -0.000217456 87 1 -0.000062364 0.000254140 -0.000051526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262234 RMS 0.000033269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00011 0.00014 0.00025 0.00035 Eigenvalues --- 0.00050 0.00061 0.00073 0.00089 0.00092 Eigenvalues --- 0.00108 0.00113 0.00123 0.00154 0.00165 Eigenvalues --- 0.00171 0.00189 0.00231 0.00240 0.00283 Eigenvalues --- 0.00288 0.00324 0.00342 0.00400 0.00450 Eigenvalues --- 0.00478 0.00516 0.00526 0.00550 0.00572 Eigenvalues --- 0.00621 0.00665 0.00742 0.00787 0.00814 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01357 0.01493 Eigenvalues --- 0.01548 0.01649 0.01698 0.01830 0.01936 Eigenvalues --- 0.01991 0.02035 0.02162 0.02173 0.02419 Eigenvalues --- 0.02489 0.02707 0.02831 0.02972 0.03240 Eigenvalues --- 0.03428 0.03580 0.03637 0.03768 0.03875 Eigenvalues --- 0.04302 0.04546 0.04567 0.04689 0.04868 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05521 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05743 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05979 0.06306 Eigenvalues --- 0.06350 0.06531 0.06631 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07132 0.07173 0.07386 Eigenvalues --- 0.07461 0.07652 0.07755 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10984 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12876 0.13169 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16974 0.17084 Eigenvalues --- 0.17266 0.17896 0.18115 0.18191 0.18342 Eigenvalues --- 0.18399 0.18435 0.19481 0.19525 0.19715 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24831 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32330 0.32749 0.36467 0.37830 Eigenvalues --- 0.40173 0.41515 0.41731 0.42410 0.42540 Eigenvalues --- 0.43459 0.45779 0.46632 0.47758 0.48555 Eigenvalues --- 0.49862 0.50276 0.52320 0.55379 0.58856 Eigenvalues --- 0.61165 0.61763 0.62782 0.63674 0.64099 Eigenvalues --- 0.64693 0.66809 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78974 0.79658 0.81111 0.81476 0.81618 Eigenvalues --- 0.81670 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83816 0.84387 0.85006 0.85994 0.86485 Eigenvalues --- 0.87470 0.87566 0.87662 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10453 Eigenvalues --- 1.14046 1.18803 1.20529 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56013 -0.55263 0.43649 -0.30310 -0.14264 Y46 Y43 Z3 Y47 Z86 1 0.13810 -0.10972 0.07611 0.07153 0.05457 RFO step: Lambda0=5.747856080D-10 Lambda=-4.74719459D-06. Linear search not attempted -- option 19 set. TrRot= -0.000161 -0.000073 -0.000250 0.089755 -0.000027 -0.089749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91746 0.00000 0.00000 0.00178 0.00162 -0.91585 Y1 0.88548 0.00002 0.00000 0.00060 0.00052 0.88600 Z1 -0.23855 0.00002 0.00000 0.00026 -0.00001 -0.23856 X2 3.43399 0.00000 0.00000 -0.00953 -0.00990 3.42408 Y2 4.26334 0.00000 0.00000 -0.00118 -0.00126 4.26209 Z2 7.09204 0.00000 0.00000 0.00146 0.00131 7.09335 X3 -4.09209 -0.00001 0.00000 0.00177 0.00161 -4.09048 Y3 -0.68792 0.00000 0.00000 0.00009 0.00000 -0.68792 Z3 0.24635 0.00001 0.00000 -0.00108 -0.00144 0.24491 X4 0.36275 0.00001 0.00000 0.00123 0.00103 0.36378 Y4 -1.74114 0.00001 0.00000 -0.00036 -0.00043 -1.74157 Z4 1.58139 -0.00002 0.00000 -0.00029 -0.00053 1.58086 X5 -2.23305 -0.00004 0.00000 0.00046 0.00025 -2.23279 Y5 4.07835 0.00000 0.00000 0.00063 0.00055 4.07889 Z5 0.80271 0.00001 0.00000 -0.00203 -0.00233 0.80038 X6 2.27645 0.00003 0.00000 0.00120 0.00102 2.27747 Y6 2.65264 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0.00287 -4.62659 Y80 -3.68323 0.00000 0.00000 -0.00363 -0.00372 -3.68695 Z80 -2.86827 0.00000 0.00000 0.00262 0.00224 -2.86603 X81 -6.19449 0.00000 0.00000 0.00451 0.00447 -6.19002 Y81 -6.59633 0.00000 0.00000 -0.00528 -0.00537 -6.60171 Z81 -3.37756 0.00000 0.00000 0.00735 0.00692 -3.37064 X82 -10.68903 0.00000 0.00000 0.00355 0.00345 -10.68558 Y82 -5.45621 0.00000 0.00000 -0.00351 -0.00363 -5.45985 Z82 -1.23101 -0.00001 0.00000 0.00464 0.00410 -1.22692 X83 -11.96962 0.00001 0.00000 0.00340 0.00326 -11.96636 Y83 -5.29174 0.00000 0.00000 -0.00158 -0.00172 -5.29346 Z83 0.38361 -0.00001 0.00000 0.00426 0.00368 0.38729 X84 -11.64621 0.00000 0.00000 0.00352 0.00346 -11.64275 Y84 -4.71649 0.00000 0.00000 -0.00612 -0.00625 -4.72273 Z84 -2.90753 0.00000 0.00000 0.00357 0.00300 -2.90452 X85 -10.34100 0.00000 0.00000 0.00414 0.00407 -10.33694 Y85 -7.46792 0.00000 0.00000 -0.00384 -0.00396 -7.47188 Z85 -1.54770 0.00000 0.00000 0.00752 0.00698 -1.54072 X86 0.74913 -0.00012 0.00000 -0.00350 -0.00347 0.74566 Y86 -0.24264 -0.00026 0.00000 0.02576 0.02570 -0.21694 Z86 -6.88224 -0.00022 0.00000 -0.01025 -0.01048 -6.89272 X87 0.40389 -0.00006 0.00000 0.00680 0.00679 0.41067 Y87 3.15253 0.00025 0.00000 0.02722 0.02716 3.17969 Z87 -6.38658 -0.00005 0.00000 0.01524 0.01501 -6.37157 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.027163 0.001800 NO RMS Displacement 0.005432 0.001200 NO Predicted change in Energy=-2.398093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489210 0.502396 -0.240646 2 17 0 1.735599 2.474588 3.590831 3 8 0 -2.165029 -0.335004 0.027234 4 8 0 0.186697 -0.839205 0.789945 5 7 0 -1.209125 2.207077 0.226764 6 7 0 1.189038 1.461673 -0.055042 7 6 0 -3.353723 0.171911 -0.082305 8 6 0 -4.483702 -0.686954 -0.283948 9 6 0 -5.728701 -0.094495 -0.346408 10 1 0 -6.600783 -0.716101 -0.504408 11 6 0 -5.939062 1.292320 -0.219389 12 6 0 -4.865594 2.117065 -0.037505 13 1 0 -4.996332 3.189679 0.058016 14 6 0 -3.561065 1.574742 0.021037 15 6 0 -2.481003 2.476089 0.224043 16 1 0 -2.768056 3.511006 0.393585 17 6 0 -0.218114 3.273535 0.492527 18 1 0 0.075987 3.177670 1.545093 19 6 0 -0.656672 4.704345 0.205503 20 1 0 -1.471440 5.002725 0.869119 21 1 0 -1.022972 4.776046 -0.825885 22 6 0 0.523760 5.659958 0.410712 23 1 0 0.801068 5.662614 1.471152 24 1 0 0.210689 6.676267 0.160879 25 6 0 1.737938 5.257668 -0.425314 26 1 0 2.570275 5.938376 -0.232962 27 1 0 1.495190 5.343117 -1.491000 28 6 0 2.169709 3.822954 -0.113132 29 1 0 3.018299 3.538174 -0.742159 30 1 0 2.484374 3.755433 0.934120 31 6 0 0.995188 2.887324 -0.349585 32 1 0 0.696866 2.949771 -1.403659 33 6 0 2.290610 1.025045 0.454824 34 1 0 3.133189 1.705080 0.549291 35 6 0 2.508743 -0.322163 0.872685 36 6 0 3.815983 -0.722834 1.195119 37 1 0 4.623378 -0.003402 1.118182 38 6 0 4.055480 -2.018685 1.568679 39 6 0 2.987369 -2.926223 1.629942 40 1 0 3.215312 -3.946105 1.910983 41 6 0 1.676846 -2.581837 1.347958 42 6 0 1.428792 -1.229060 0.983007 43 8 0 -0.377385 0.273570 -1.812150 44 1 0 5.058308 -2.350913 1.805465 45 1 0 -6.944243 1.691125 -0.272156 46 6 0 0.725972 0.674121 -3.181034 47 6 0 2.033982 0.774974 -2.705677 48 1 0 2.461853 1.766057 -2.586214 49 6 0 2.881180 -0.335706 -2.400877 50 6 0 2.366502 -1.632971 -2.208715 51 6 0 4.265085 -0.122921 -2.239369 52 6 0 3.215385 -2.680803 -1.898553 53 1 0 1.298812 -1.807345 -2.277874 54 6 0 5.108267 -1.178893 -1.956162 55 1 0 4.663596 0.879299 -2.355708 56 6 0 4.583984 -2.459555 -1.780391 57 1 0 2.810521 -3.671591 -1.731493 58 1 0 6.172886 -1.009375 -1.850037 59 1 0 5.243984 -3.284094 -1.537971 60 6 0 0.532730 -3.600161 1.416156 61 6 0 -4.290221 -2.199387 -0.448038 62 6 0 -0.195909 -3.662248 0.059420 63 1 0 -0.641314 -2.704717 -0.202761 64 1 0 0.497816 -3.960788 -0.732865 65 1 0 -0.997094 -4.405908 0.104120 66 6 0 -0.445045 -3.199027 2.536345 67 1 0 0.065736 -3.201040 3.504159 68 1 0 -0.860552 -2.207196 2.362271 69 1 0 -1.270819 -3.915467 2.584711 70 6 0 1.046168 -5.012769 1.726439 71 1 0 1.534559 -5.069186 2.703448 72 1 0 0.197435 -5.701465 1.743343 73 1 0 1.747220 -5.368165 0.965267 74 6 0 -3.663903 -2.785871 0.829483 75 1 0 -3.533109 -3.866989 0.717719 76 1 0 -2.690906 -2.343312 1.027632 77 1 0 -4.315800 -2.610083 1.691054 78 6 0 -3.381234 -2.476037 -1.661898 79 1 0 -3.852373 -2.112686 -2.580510 80 1 0 -2.410868 -1.993340 -1.553492 81 1 0 -3.220324 -3.553640 -1.765834 82 6 0 -5.620567 -2.924611 -0.691335 83 1 0 -6.311200 -2.806812 0.148853 84 1 0 -6.117885 -2.577604 -1.601868 85 1 0 -5.424103 -3.993611 -0.809196 86 1 0 0.445361 -0.222149 -3.721219 87 1 0 0.247932 1.583587 -3.524937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0915167 0.0744593 0.0542179 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6714.9647952273 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.8554196367 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000035 -0.000119 Ang= -0.02 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74341452. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 4955. Iteration 1 A*A^-1 deviation from orthogonality is 6.10D-15 for 1380 281. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 4955. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 4620 413. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63237030 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000000844 -0.000000295 0.000023835 2 17 0.000005423 -0.000002934 0.000002950 3 8 0.000035069 -0.000032200 -0.000002237 4 8 0.000010850 0.000003629 0.000003576 5 7 0.000020648 -0.000006798 0.000005407 6 7 -0.000001227 -0.000001242 -0.000010840 7 6 -0.000016192 -0.000003678 -0.000001473 8 6 0.000022974 -0.000013942 -0.000000947 9 6 -0.000025777 0.000006577 -0.000002507 10 1 -0.000003489 0.000004194 -0.000001946 11 6 0.000003777 0.000009846 0.000000917 12 6 -0.000026748 0.000004936 0.000000385 13 1 -0.000006700 0.000009393 0.000000699 14 6 0.000011282 0.000001102 0.000000863 15 6 -0.000014057 -0.000000713 0.000004163 16 1 -0.000004427 0.000003519 0.000002151 17 6 0.000001006 -0.000000360 0.000005821 18 1 0.000001979 -0.000000579 0.000003271 19 6 0.000000758 -0.000004285 0.000008436 20 1 -0.000001093 -0.000003638 0.000004858 21 1 0.000000579 0.000001210 0.000006013 22 6 0.000002910 -0.000000267 0.000012187 23 1 -0.000001075 -0.000002616 0.000001600 24 1 0.000002470 -0.000006128 0.000008152 25 6 -0.000000525 -0.000000130 0.000008980 26 1 0.000000600 0.000000102 0.000006138 27 1 0.000000910 0.000001287 0.000009561 28 6 0.000002447 0.000003232 0.000007287 29 1 -0.000006907 -0.000000360 0.000001558 30 1 -0.000001714 -0.000002303 -0.000001684 31 6 0.000000213 0.000003866 0.000010323 32 1 -0.000000423 0.000005705 0.000004130 33 6 0.000005824 -0.000005775 0.000003523 34 1 -0.000003895 -0.000000645 0.000002342 35 6 0.000001773 -0.000001411 -0.000012852 36 6 0.000002671 -0.000001894 0.000006881 37 1 -0.000002828 -0.000004739 -0.000001642 38 6 -0.000000980 0.000002216 -0.000002653 39 6 0.000002591 -0.000002479 -0.000004217 40 1 0.000000010 0.000000219 -0.000002477 41 6 -0.000000438 -0.000001297 -0.000004129 42 6 -0.000002650 -0.000001152 -0.000009843 43 8 0.000023116 0.000054909 -0.000097047 44 1 0.000000957 -0.000001720 -0.000004079 45 1 -0.000024668 0.000012118 -0.000001611 46 6 -0.000235813 -0.000036424 -0.000242566 47 6 -0.000007901 -0.000043352 -0.000051982 48 1 -0.000023475 -0.000102020 -0.000019460 49 6 -0.000041575 0.000005639 0.000009395 50 6 0.000028744 0.000056716 0.000010817 51 6 -0.000007376 -0.000020859 0.000001399 52 6 0.000007742 0.000035115 -0.000019687 53 1 0.000046846 0.000018942 0.000009854 54 6 -0.000045783 -0.000033651 -0.000002396 55 1 -0.000030627 -0.000081800 0.000004634 56 6 -0.000005765 0.000061990 -0.000019789 57 1 0.000028898 0.000080383 -0.000007959 58 1 -0.000051479 -0.000014903 -0.000006726 59 1 -0.000025317 0.000040321 -0.000011781 60 6 -0.000002761 -0.000000582 -0.000001819 61 6 -0.000002582 0.000000409 -0.000003618 62 6 0.000002248 0.000001757 0.000000507 63 1 -0.000000719 0.000003137 -0.000000340 64 1 0.000009209 0.000000700 -0.000010528 65 1 -0.000005985 -0.000006787 -0.000000657 66 6 0.000001089 0.000003497 -0.000004950 67 1 -0.000000660 0.000002362 -0.000002791 68 1 0.000002444 -0.000010620 0.000000973 69 1 -0.000001992 -0.000000433 0.000000349 70 6 -0.000000363 0.000000152 -0.000005069 71 1 -0.000000258 0.000001495 -0.000000651 72 1 -0.000000765 0.000000682 0.000001800 73 1 -0.000003149 -0.000000425 0.000003479 74 6 0.000009519 -0.000004994 -0.000005228 75 1 0.000001500 -0.000002428 -0.000001385 76 1 0.000006225 0.000004327 -0.000001395 77 1 -0.000008088 0.000001954 0.000007283 78 6 0.000008551 0.000001176 -0.000002317 79 1 -0.000004617 0.000003682 -0.000009291 80 1 0.000001837 -0.000002092 0.000000978 81 1 0.000006089 -0.000007777 -0.000004463 82 6 0.000006624 0.000005284 -0.000005945 83 1 -0.000006458 0.000002278 0.000004815 84 1 -0.000005076 0.000002428 -0.000010675 85 1 0.000004559 -0.000003392 -0.000004370 86 1 0.000168241 0.000448472 0.000289428 87 1 0.000164041 -0.000434841 0.000118301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448472 RMS 0.000053149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00009 0.00018 0.00022 0.00034 Eigenvalues --- 0.00051 0.00063 0.00079 0.00089 0.00092 Eigenvalues --- 0.00109 0.00113 0.00123 0.00155 0.00165 Eigenvalues --- 0.00172 0.00189 0.00231 0.00240 0.00283 Eigenvalues --- 0.00288 0.00324 0.00342 0.00400 0.00451 Eigenvalues --- 0.00483 0.00517 0.00526 0.00550 0.00572 Eigenvalues --- 0.00622 0.00667 0.00746 0.00788 0.00815 Eigenvalues --- 0.00865 0.00989 0.01026 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01323 0.01357 0.01493 Eigenvalues --- 0.01548 0.01650 0.01698 0.01830 0.01936 Eigenvalues --- 0.01991 0.02035 0.02161 0.02173 0.02420 Eigenvalues --- 0.02489 0.02709 0.02831 0.02972 0.03240 Eigenvalues --- 0.03428 0.03580 0.03637 0.03769 0.03875 Eigenvalues --- 0.04302 0.04546 0.04567 0.04689 0.04867 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05744 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05979 0.06306 Eigenvalues --- 0.06350 0.06531 0.06631 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07386 Eigenvalues --- 0.07461 0.07652 0.07755 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10984 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12520 0.12650 Eigenvalues --- 0.12735 0.12876 0.13169 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16974 0.17084 Eigenvalues --- 0.17266 0.17896 0.18115 0.18192 0.18343 Eigenvalues --- 0.18399 0.18435 0.19484 0.19525 0.19715 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22366 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24831 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32331 0.32749 0.36467 0.37830 Eigenvalues --- 0.40173 0.41515 0.41731 0.42410 0.42540 Eigenvalues --- 0.43459 0.45779 0.46632 0.47758 0.48556 Eigenvalues --- 0.49861 0.50276 0.52320 0.55379 0.58856 Eigenvalues --- 0.61165 0.61763 0.62783 0.63675 0.64098 Eigenvalues --- 0.64694 0.66809 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77110 0.78221 Eigenvalues --- 0.78975 0.79658 0.81112 0.81476 0.81618 Eigenvalues --- 0.81669 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83815 0.84387 0.85006 0.85994 0.86485 Eigenvalues --- 0.87470 0.87566 0.87662 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10453 Eigenvalues --- 1.14046 1.18804 1.20529 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56014 -0.55272 0.43637 -0.30321 -0.14279 Y46 Y43 Z3 Y47 Z86 1 0.13772 -0.10976 0.07614 0.07142 0.05475 RFO step: Lambda0=1.928592237D-08 Lambda=-4.72522452D-06. Linear search not attempted -- option 19 set. TrRot= 0.000053 0.000200 -0.000575 0.392284 -0.000028 -0.392296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91585 0.00000 0.00000 -0.00009 -0.00002 -0.91587 Y1 0.88600 0.00000 0.00000 0.00248 0.00270 0.88870 Z1 -0.23856 0.00002 0.00000 -0.00046 -0.00105 -0.23961 X2 3.42408 0.00001 0.00000 0.00514 0.00506 3.42914 Y2 4.26209 0.00000 0.00000 0.00127 0.00136 4.26344 Z2 7.09335 0.00000 0.00000 0.00202 0.00158 7.09493 X3 -4.09048 0.00004 0.00000 0.00035 0.00038 -4.09010 Y3 -0.68792 -0.00003 0.00000 0.00124 0.00149 -0.68643 Z3 0.24491 0.00000 0.00000 -0.00152 -0.00221 0.24270 X4 0.36378 0.00001 0.00000 0.00029 0.00028 0.36406 Y4 -1.74157 0.00000 0.00000 0.00175 0.00193 -1.73964 Z4 1.58086 0.00000 0.00000 -0.00151 -0.00209 1.57877 X5 -2.23279 0.00002 0.00000 -0.00184 -0.00176 -2.23455 Y5 4.07889 -0.00001 0.00000 0.00137 0.00159 4.08049 Z5 0.80038 0.00001 0.00000 -0.00040 -0.00099 0.79939 X6 2.27747 0.00000 0.00000 -0.00089 -0.00080 2.27667 Y6 2.65338 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-4.62496 Y80 -3.68695 0.00000 0.00000 -0.00614 -0.00585 -3.69280 Z80 -2.86603 0.00000 0.00000 0.00325 0.00252 -2.86351 X81 -6.19002 0.00001 0.00000 0.00411 0.00417 -6.18585 Y81 -6.60171 -0.00001 0.00000 -0.00912 -0.00881 -6.61052 Z81 -3.37064 0.00000 0.00000 0.01264 0.01183 -3.35881 X82 -10.68558 0.00001 0.00000 0.00188 0.00190 -10.68368 Y82 -5.45985 0.00001 0.00000 -0.00407 -0.00372 -5.46357 Z82 -1.22692 -0.00001 0.00000 0.00720 0.00629 -1.22063 X83 -11.96636 -0.00001 0.00000 0.00133 0.00130 -11.96505 Y83 -5.29346 0.00000 0.00000 0.00054 0.00089 -5.29257 Z83 0.38729 0.00000 0.00000 0.00632 0.00538 0.39267 X84 -11.64275 -0.00001 0.00000 0.00223 0.00230 -11.64045 Y84 -4.72273 0.00000 0.00000 -0.00942 -0.00904 -4.73177 Z84 -2.90452 -0.00001 0.00000 0.00463 0.00371 -2.90082 X85 -10.33694 0.00000 0.00000 0.00241 0.00241 -10.33452 Y85 -7.47188 0.00000 0.00000 -0.00495 -0.00460 -7.47648 Z85 -1.54072 0.00000 0.00000 0.01342 0.01249 -1.52823 X86 0.74566 0.00017 0.00000 0.00621 0.00644 0.75210 Y86 -0.21694 0.00045 0.00000 -0.00129 -0.00103 -0.21796 Z86 -6.89272 0.00029 0.00000 0.00660 0.00605 -6.88668 X87 0.41067 0.00016 0.00000 0.00359 0.00384 0.41452 Y87 3.17969 -0.00043 0.00000 -0.00458 -0.00432 3.17537 Z87 -6.37157 0.00012 0.00000 -0.00360 -0.00413 -6.37570 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.023541 0.001800 NO RMS Displacement 0.005828 0.001200 NO Predicted change in Energy=-2.380801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489702 0.503082 -0.241024 2 17 0 1.737305 2.478962 3.589967 3 8 0 -2.164673 -0.335900 0.027260 4 8 0 0.187499 -0.837738 0.789876 5 7 0 -1.211566 2.207034 0.225329 6 7 0 1.187519 1.463855 -0.055717 7 6 0 -3.353799 0.169652 -0.084313 8 6 0 -4.482869 -0.690774 -0.284540 9 6 0 -5.728226 -0.099483 -0.350657 10 1 0 -6.599599 -0.722271 -0.507956 11 6 0 -5.939850 1.287542 -0.228206 12 6 0 -4.867362 2.113645 -0.046692 13 1 0 -4.999153 3.186388 0.045850 14 6 0 -3.562498 1.572553 0.015433 15 6 0 -2.483609 2.475141 0.219308 16 1 0 -2.771805 3.510079 0.386771 17 6 0 -0.221593 3.274036 0.492281 18 1 0 0.072173 3.177373 1.544855 19 6 0 -0.661213 4.704755 0.206813 20 1 0 -1.476762 5.001424 0.870253 21 1 0 -1.026771 4.777632 -0.824744 22 6 0 0.518344 5.660933 0.414207 23 1 0 0.795091 5.662057 1.474778 24 1 0 0.204665 6.677395 0.165852 25 6 0 1.733171 5.260830 -0.421919 26 1 0 2.564910 5.941872 -0.228166 27 1 0 1.490763 5.347785 -1.487546 28 6 0 2.166039 3.826005 -0.111803 29 1 0 3.014883 3.542844 -0.741199 30 1 0 2.480581 3.757230 0.935382 31 6 0 0.992456 2.889533 -0.349634 32 1 0 0.694678 2.952248 -1.403852 33 6 0 2.289904 1.027812 0.452943 34 1 0 3.132078 1.708432 0.546724 35 6 0 2.509295 -0.319219 0.870612 36 6 0 3.817160 -0.719015 1.191640 37 1 0 4.624052 0.000814 1.113316 38 6 0 4.057815 -2.014531 1.565566 39 6 0 2.990199 -2.922481 1.629027 40 1 0 3.219012 -3.942041 1.910520 41 6 0 1.679130 -2.578938 1.348587 42 6 0 1.429949 -1.226654 0.982551 43 8 0 -0.377761 0.274212 -1.812316 44 1 0 5.061137 -2.346160 1.801071 45 1 0 -6.945251 1.685385 -0.283814 46 6 0 0.727209 0.672101 -3.180996 47 6 0 2.035060 0.774255 -2.706220 48 1 0 2.463538 1.765122 -2.588560 49 6 0 2.881465 -0.336826 -2.400834 50 6 0 2.365230 -1.633059 -2.206655 51 6 0 4.266017 -0.126329 -2.242389 52 6 0 3.213111 -2.682238 -1.898401 53 1 0 1.297146 -1.805792 -2.272975 54 6 0 5.108153 -1.183654 -1.960821 55 1 0 4.665990 0.875013 -2.360205 56 6 0 4.582334 -2.463377 -1.783696 57 1 0 2.806995 -3.672210 -1.730141 58 1 0 6.173286 -1.015970 -1.857287 59 1 0 5.241566 -3.289045 -1.542934 60 6 0 0.535627 -3.597749 1.419476 61 6 0 -4.288142 -2.203640 -0.443194 62 6 0 -0.194662 -3.661920 0.063747 63 1 0 -0.641174 -2.705008 -0.198800 64 1 0 0.498290 -3.960682 -0.729180 65 1 0 -0.995203 -4.406188 0.110247 66 6 0 -0.440877 -3.195578 2.540404 67 1 0 0.071186 -3.196145 3.507545 68 1 0 -0.856998 -2.204131 2.365653 69 1 0 -1.266317 -3.912262 2.590778 70 6 0 1.050097 -5.009695 1.731037 71 1 0 1.540045 -5.064470 2.707359 72 1 0 0.201646 -5.698667 1.750317 73 1 0 1.750075 -5.365982 0.969301 74 6 0 -3.661642 -2.785040 0.836606 75 1 0 -3.530339 -3.866508 0.728893 76 1 0 -2.688869 -2.341292 1.033261 77 1 0 -4.313742 -2.606361 1.697451 78 6 0 -3.378767 -2.483883 -1.655949 79 1 0 -3.850464 -2.124947 -2.576022 80 1 0 -2.409092 -1.999333 -1.549514 81 1 0 -3.216260 -3.561666 -1.755519 82 6 0 -5.617875 -2.930897 -0.684021 83 1 0 -6.308734 -2.810524 0.155644 84 1 0 -6.115364 -2.587760 -1.595939 85 1 0 -5.420491 -4.000171 -0.797832 86 1 0 0.447976 -0.225178 -3.717384 87 1 0 0.248104 1.578583 -3.527714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914846 0.0744597 0.0542110 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6714.7874152596 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.6780436597 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000354 -0.000090 -0.000320 Ang= 0.06 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74550675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 4969. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 4985 4850. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 4969. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 4983 4875. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63236953 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000013515 -0.000008670 -0.000041767 2 17 -0.000000113 -0.000009580 0.000006726 3 8 0.000035472 -0.000030000 0.000009027 4 8 -0.000018882 0.000008584 -0.000013754 5 7 0.000019741 -0.000013032 0.000009000 6 7 -0.000011149 0.000007116 0.000010431 7 6 -0.000019432 -0.000008545 -0.000002068 8 6 0.000036118 -0.000017945 0.000000802 9 6 -0.000031880 0.000008804 -0.000001243 10 1 -0.000000030 0.000011246 0.000000244 11 6 0.000005762 0.000010798 0.000002781 12 6 -0.000032174 0.000005858 0.000000864 13 1 -0.000006858 0.000009977 0.000003277 14 6 0.000012536 -0.000004684 0.000004645 15 6 -0.000020195 -0.000002344 0.000002583 16 1 -0.000001511 0.000003275 0.000002902 17 6 0.000003801 -0.000000843 0.000003947 18 1 0.000009229 0.000003479 0.000008815 19 6 0.000000838 -0.000001250 0.000009840 20 1 0.000000338 -0.000001610 0.000008036 21 1 -0.000001291 0.000001352 -0.000000738 22 6 0.000002506 -0.000001155 0.000005006 23 1 0.000004158 -0.000002649 0.000011039 24 1 0.000000224 0.000005522 0.000004748 25 6 0.000000971 -0.000001686 0.000005945 26 1 0.000000933 0.000000902 0.000002914 27 1 -0.000001544 0.000001866 -0.000000732 28 6 0.000002400 -0.000003218 -0.000000873 29 1 0.000001705 -0.000000476 0.000001772 30 1 0.000002029 -0.000004792 0.000006887 31 6 0.000004095 -0.000000782 -0.000002718 32 1 -0.000000072 -0.000003276 -0.000003869 33 6 0.000013226 -0.000001166 0.000002808 34 1 0.000000663 -0.000004583 -0.000003088 35 6 -0.000003567 -0.000008621 0.000014589 36 6 0.000001378 -0.000001390 0.000001607 37 1 0.000002458 -0.000001349 -0.000001287 38 6 -0.000003145 -0.000001436 0.000002503 39 6 0.000008553 -0.000002043 -0.000002539 40 1 -0.000001974 0.000000051 -0.000000460 41 6 -0.000005087 0.000004649 -0.000004273 42 6 0.000015468 -0.000004906 0.000001465 43 8 -0.000017157 -0.000036410 0.000089305 44 1 0.000002989 -0.000001652 -0.000000384 45 1 -0.000028815 0.000016263 0.000000309 46 6 0.000223009 0.000018857 0.000191554 47 6 -0.000014267 -0.000019106 0.000021458 48 1 -0.000018165 0.000019260 0.000008391 49 6 0.000048093 -0.000043614 -0.000000431 50 6 0.000045798 -0.000045441 0.000003057 51 6 0.000006185 -0.000043916 0.000002037 52 6 -0.000007196 0.000051410 -0.000008792 53 1 0.000021205 0.000003217 -0.000000976 54 6 -0.000040446 0.000039891 -0.000006479 55 1 -0.000004765 -0.000010650 0.000000540 56 6 -0.000008440 0.000013333 -0.000005953 57 1 0.000003652 0.000020526 -0.000000803 58 1 -0.000030927 0.000011606 -0.000006919 59 1 -0.000032673 0.000053764 -0.000010370 60 6 -0.000001272 0.000001234 -0.000002240 61 6 -0.000006507 -0.000007776 -0.000004996 62 6 0.000000252 -0.000000056 -0.000006552 63 1 0.000002891 -0.000008454 -0.000001035 64 1 -0.000007897 0.000000709 0.000010227 65 1 0.000001567 0.000001312 -0.000002976 66 6 0.000000638 0.000000961 -0.000002652 67 1 -0.000003410 0.000000075 -0.000003347 68 1 -0.000001025 -0.000006081 -0.000001464 69 1 -0.000002129 -0.000001367 -0.000001627 70 6 0.000001383 0.000001740 -0.000003705 71 1 -0.000000955 0.000000172 -0.000000029 72 1 -0.000002897 -0.000002060 -0.000000893 73 1 -0.000001169 -0.000000577 0.000000337 74 6 0.000009573 -0.000003420 -0.000006332 75 1 0.000003602 -0.000000007 -0.000003172 76 1 0.000003563 0.000011181 -0.000006507 77 1 -0.000004038 0.000001041 -0.000003470 78 6 0.000009038 0.000007395 0.000003308 79 1 -0.000001670 0.000005248 -0.000000155 80 1 -0.000008498 -0.000006105 0.000000976 81 1 0.000007265 -0.000002692 -0.000005460 82 6 0.000011421 0.000014039 -0.000003512 83 1 -0.000000386 0.000003071 -0.000005773 84 1 -0.000000799 0.000004520 -0.000001981 85 1 0.000007118 0.000000191 -0.000005561 86 1 -0.000132117 -0.000297059 -0.000260373 87 1 -0.000070838 0.000293979 -0.000022378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297059 RMS 0.000039269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00003 0.00020 0.00021 0.00034 Eigenvalues --- 0.00051 0.00065 0.00080 0.00089 0.00092 Eigenvalues --- 0.00109 0.00113 0.00123 0.00155 0.00165 Eigenvalues --- 0.00172 0.00189 0.00231 0.00240 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00400 0.00452 Eigenvalues --- 0.00487 0.00518 0.00526 0.00550 0.00572 Eigenvalues --- 0.00624 0.00668 0.00749 0.00789 0.00815 Eigenvalues --- 0.00865 0.00989 0.01027 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01324 0.01357 0.01493 Eigenvalues --- 0.01548 0.01651 0.01698 0.01831 0.01936 Eigenvalues --- 0.01991 0.02035 0.02162 0.02173 0.02421 Eigenvalues --- 0.02489 0.02711 0.02833 0.02972 0.03240 Eigenvalues --- 0.03428 0.03580 0.03637 0.03769 0.03875 Eigenvalues --- 0.04303 0.04546 0.04567 0.04689 0.04867 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05521 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05744 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05979 0.06306 Eigenvalues --- 0.06350 0.06531 0.06631 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07386 Eigenvalues --- 0.07461 0.07652 0.07755 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12876 0.13169 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16974 0.17084 Eigenvalues --- 0.17267 0.17896 0.18115 0.18192 0.18343 Eigenvalues --- 0.18399 0.18435 0.19487 0.19525 0.19715 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24831 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32336 0.32749 0.36467 0.37830 Eigenvalues --- 0.40174 0.41515 0.41732 0.42410 0.42540 Eigenvalues --- 0.43459 0.45779 0.46632 0.47758 0.48556 Eigenvalues --- 0.49862 0.50277 0.52320 0.55379 0.58856 Eigenvalues --- 0.61165 0.61764 0.62783 0.63675 0.64098 Eigenvalues --- 0.64698 0.66810 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75447 0.76414 0.77111 0.78221 Eigenvalues --- 0.78975 0.79658 0.81112 0.81476 0.81618 Eigenvalues --- 0.81669 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83816 0.84387 0.85006 0.85993 0.86485 Eigenvalues --- 0.87470 0.87566 0.87662 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10453 Eigenvalues --- 1.14046 1.18804 1.20529 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56012 -0.55260 0.43666 -0.30310 -0.14262 Y46 Y43 Z3 Y47 Z86 1 0.13791 -0.10961 0.07604 0.07147 0.05482 RFO step: Lambda0=2.383065957D-08 Lambda=-4.71330342D-06. Linear search not attempted -- option 19 set. TrRot= -0.000200 -0.000216 -0.000930 0.428414 -0.000133 -0.428418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91587 0.00001 0.00000 0.00178 0.00162 -0.91425 Y1 0.88870 -0.00001 0.00000 -0.00014 -0.00033 0.88837 Z1 -0.23961 -0.00004 0.00000 0.00158 0.00059 -0.23901 X2 3.42914 0.00000 0.00000 -0.01272 -0.01376 3.41538 Y2 4.26344 -0.00001 0.00000 -0.01196 -0.01258 4.25086 Z2 7.09493 0.00001 0.00000 0.00608 0.00579 7.10072 X3 -4.09010 0.00004 0.00000 0.00121 0.00098 -4.08912 Y3 -0.68643 -0.00003 0.00000 0.00082 0.00061 -0.68582 Z3 0.24270 0.00001 0.00000 0.00164 0.00017 0.24288 X4 0.36406 -0.00002 0.00000 0.00165 0.00125 0.36531 Y4 -1.73964 0.00001 0.00000 0.00075 0.00045 -1.73920 Z4 1.57877 -0.00001 0.00000 0.00304 0.00206 1.58083 X5 -2.23455 0.00002 0.00000 0.00007 -0.00020 -2.23475 Y5 4.08049 -0.00001 0.00000 0.00101 0.00076 4.08125 Z5 0.79939 0.00001 0.00000 -0.00474 -0.00571 0.79368 X6 2.27667 -0.00001 0.00000 0.00152 0.00132 2.27799 Y6 2.65648 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0.00194 0.00207 -4.62290 Y80 -3.69280 -0.00001 0.00000 -0.01511 -0.01515 -3.70796 Z80 -2.86351 0.00000 0.00000 0.01144 0.00975 -2.85377 X81 -6.18585 0.00001 0.00000 0.00590 0.00607 -6.17978 Y81 -6.61052 0.00000 0.00000 -0.02079 -0.02079 -6.63131 Z81 -3.35881 -0.00001 0.00000 0.03274 0.03070 -3.32811 X82 -10.68368 0.00001 0.00000 0.00244 0.00236 -10.68132 Y82 -5.46357 0.00001 0.00000 -0.00699 -0.00709 -5.47067 Z82 -1.22063 0.00000 0.00000 0.02249 0.01996 -1.20067 X83 -11.96505 0.00000 0.00000 0.00171 0.00143 -11.96362 Y83 -5.29257 0.00000 0.00000 0.00504 0.00485 -5.28772 Z83 0.39267 -0.00001 0.00000 0.02070 0.01803 0.41070 X84 -11.64045 0.00000 0.00000 0.00321 0.00334 -11.63712 Y84 -4.73177 0.00000 0.00000 -0.01921 -0.01922 -4.75099 Z84 -2.90082 0.00000 0.00000 0.01669 0.01409 -2.88672 X85 -10.33452 0.00001 0.00000 0.00248 0.00242 -10.33210 Y85 -7.47648 0.00000 0.00000 -0.00929 -0.00937 -7.48585 Z85 -1.52823 -0.00001 0.00000 0.03733 0.03473 -1.49350 X86 0.75210 -0.00013 0.00000 -0.01078 -0.01015 0.74195 Y86 -0.21796 -0.00030 0.00000 0.02263 0.02279 -0.19517 Z86 -6.88668 -0.00026 0.00000 -0.01383 -0.01469 -6.90136 X87 0.41452 -0.00007 0.00000 0.00002 0.00060 0.41512 Y87 3.17537 0.00029 0.00000 0.02535 0.02549 3.20086 Z87 -6.37570 -0.00002 0.00000 0.01881 0.01811 -6.35759 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.056052 0.001800 NO RMS Displacement 0.011082 0.001200 NO Predicted change in Energy=-2.526872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.488910 0.503134 -0.239598 2 17 0 1.731120 2.472419 3.593735 3 8 0 -2.163791 -0.336033 0.029036 4 8 0 0.189061 -0.837255 0.791394 5 7 0 -1.212089 2.207134 0.224158 6 7 0 1.187881 1.465162 -0.054414 7 6 0 -3.352752 0.168948 -0.087647 8 6 0 -4.481354 -0.692578 -0.285930 9 6 0 -5.726423 -0.101534 -0.360177 10 1 0 -6.597344 -0.725146 -0.516758 11 6 0 -5.938315 1.286262 -0.247006 12 6 0 -4.866448 2.113209 -0.065549 13 1 0 -4.998515 3.186450 0.020890 14 6 0 -3.561890 1.572327 0.004649 15 6 0 -2.483973 2.475589 0.211087 16 1 0 -2.772821 3.510955 0.374780 17 6 0 -0.222792 3.273636 0.495007 18 1 0 0.069645 3.174134 1.547711 19 6 0 -0.662318 4.705085 0.213452 20 1 0 -1.478908 4.999193 0.876812 21 1 0 -1.026384 4.781465 -0.818389 22 6 0 0.516873 5.660666 0.425549 23 1 0 0.792585 5.658003 1.486406 24 1 0 0.203432 6.678007 0.180499 25 6 0 1.732438 5.263423 -0.410874 26 1 0 2.563886 5.944054 -0.214394 27 1 0 1.490779 5.353649 -1.476407 28 6 0 2.165469 3.827778 -0.104791 29 1 0 3.014969 3.546867 -0.734303 30 1 0 2.479182 3.756027 0.942458 31 6 0 0.992526 2.891332 -0.346156 32 1 0 0.696057 2.955989 -1.400634 33 6 0 2.290857 1.028706 0.452695 34 1 0 3.133056 1.709312 0.546379 35 6 0 2.510957 -0.318655 0.868942 36 6 0 3.819401 -0.718441 1.187642 37 1 0 4.626053 0.001581 1.108560 38 6 0 4.060871 -2.014165 1.560336 39 6 0 2.993461 -2.922243 1.624915 40 1 0 3.222770 -3.941953 1.905449 41 6 0 1.681849 -2.578662 1.346877 42 6 0 1.431891 -1.226250 0.981959 43 8 0 -0.376981 0.273519 -1.810880 44 1 0 5.064622 -2.345800 1.794028 45 1 0 -6.943441 1.683957 -0.309002 46 6 0 0.723639 0.681164 -3.180049 47 6 0 2.032272 0.778434 -2.705884 48 1 0 2.461452 1.768574 -2.583492 49 6 0 2.878000 -0.334419 -2.405325 50 6 0 2.360877 -1.630437 -2.212813 51 6 0 4.262702 -0.125013 -2.248033 52 6 0 3.208195 -2.680284 -1.906044 53 1 0 1.292623 -1.801971 -2.278618 54 6 0 5.104239 -1.183073 -1.968668 55 1 0 4.663150 0.876181 -2.364796 56 6 0 4.577549 -2.462406 -1.792239 57 1 0 2.801586 -3.670023 -1.738201 58 1 0 6.169488 -1.016237 -1.866111 59 1 0 5.236319 -3.288542 -1.552647 60 6 0 0.538622 -3.597674 1.419457 61 6 0 -4.286262 -2.206460 -0.434493 62 6 0 -0.194925 -3.660650 0.065475 63 1 0 -0.642175 -2.703575 -0.194984 64 1 0 0.496154 -3.958424 -0.729456 65 1 0 -0.995264 -4.405072 0.113122 66 6 0 -0.435247 -3.196712 2.543106 67 1 0 0.078924 -3.198813 3.509136 68 1 0 -0.851438 -2.204888 2.370711 69 1 0 -1.260868 -3.913146 2.594258 70 6 0 1.053971 -5.009881 1.728392 71 1 0 1.546075 -5.065692 2.703573 72 1 0 0.205634 -5.698976 1.748782 73 1 0 1.752298 -5.365237 0.964693 74 6 0 -3.659676 -2.779384 0.849187 75 1 0 -3.528451 -3.861583 0.748645 76 1 0 -2.686883 -2.334271 1.042780 77 1 0 -4.311766 -2.594940 1.708888 78 6 0 -3.376731 -2.494070 -1.645441 79 1 0 -3.849198 -2.142361 -2.567956 80 1 0 -2.407776 -2.007269 -1.542607 81 1 0 -3.212483 -3.572322 -1.737379 82 6 0 -5.615767 -2.935713 -0.670580 83 1 0 -6.306806 -2.809533 0.168146 84 1 0 -6.113195 -2.599065 -1.584992 85 1 0 -5.418114 -4.005754 -0.776893 86 1 0 0.441114 -0.212107 -3.725279 87 1 0 0.246120 1.593766 -3.517712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914477 0.0744837 0.0542333 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6714.9679871961 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.8586133969 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 -0.000113 -0.000183 Ang= -0.03 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74371323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.49D-14 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 4974 4921. Iteration 1 A^-1*A deviation from unit magnitude is 2.49D-14 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 4625 403. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63236629 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000013842 0.000015530 0.000056555 2 17 0.000008040 -0.000005072 0.000007956 3 8 -0.000007782 -0.000047287 -0.000005180 4 8 0.000012651 -0.000011463 0.000017245 5 7 0.000014098 0.000002713 0.000002611 6 7 0.000008772 -0.000014584 -0.000002162 7 6 -0.000016567 -0.000012655 0.000000192 8 6 0.000009779 -0.000015607 -0.000000277 9 6 -0.000013203 0.000013370 0.000001932 10 1 0.000006415 0.000008134 0.000003570 11 6 0.000010614 -0.000006325 0.000007220 12 6 -0.000022265 -0.000004370 0.000005181 13 1 -0.000001665 -0.000004364 0.000006701 14 6 0.000005070 -0.000001577 0.000006367 15 6 0.000004340 -0.000001337 0.000006960 16 1 -0.000001237 -0.000003824 0.000002185 17 6 0.000002302 -0.000004791 0.000001987 18 1 0.000000430 -0.000004735 -0.000000845 19 6 0.000002523 0.000002832 0.000005787 20 1 0.000002108 0.000000026 0.000002608 21 1 -0.000000829 -0.000001891 0.000004033 22 6 -0.000000129 -0.000005038 0.000007434 23 1 0.000001699 -0.000000824 -0.000000872 24 1 -0.000000459 -0.000000651 0.000000559 25 6 0.000001636 0.000001301 0.000005067 26 1 -0.000001863 -0.000005260 0.000000106 27 1 0.000000777 -0.000002144 0.000002680 28 6 -0.000000554 -0.000003941 0.000006340 29 1 -0.000000066 -0.000000592 -0.000000590 30 1 0.000000282 -0.000000331 -0.000004968 31 6 -0.000002498 0.000003311 0.000013943 32 1 -0.000001536 0.000002022 -0.000001873 33 6 -0.000006803 0.000000997 -0.000002856 34 1 0.000002879 0.000000235 -0.000002754 35 6 0.000006095 0.000004491 -0.000024971 36 6 0.000002849 -0.000007920 -0.000009694 37 1 0.000000137 -0.000002233 -0.000001923 38 6 0.000001891 -0.000003127 -0.000006432 39 6 -0.000007613 -0.000003480 -0.000003004 40 1 0.000003378 0.000000248 -0.000000897 41 6 0.000004181 -0.000008744 -0.000000107 42 6 -0.000012420 -0.000001728 -0.000003813 43 8 0.000019665 0.000053484 -0.000144896 44 1 -0.000002368 -0.000001614 -0.000001240 45 1 -0.000007964 0.000002832 0.000004531 46 6 -0.000498034 0.000012557 -0.000453820 47 6 -0.000002306 0.000016863 -0.000070436 48 1 0.000002737 -0.000080432 -0.000025488 49 6 -0.000085401 0.000101987 0.000007269 50 6 -0.000065581 0.000065247 -0.000013816 51 6 -0.000001997 0.000064139 0.000008921 52 6 -0.000003317 -0.000042108 -0.000000671 53 1 -0.000024692 0.000000199 -0.000004917 54 6 0.000039687 -0.000017749 0.000001175 55 1 0.000010911 0.000035012 0.000000528 56 6 0.000013686 -0.000011299 0.000001963 57 1 -0.000016256 -0.000043224 -0.000003223 58 1 0.000044311 0.000002775 0.000008606 59 1 0.000035598 -0.000055660 0.000009757 60 6 0.000000900 -0.000006735 -0.000002820 61 6 -0.000005579 -0.000008759 -0.000005367 62 6 0.000000224 -0.000005278 -0.000006984 63 1 0.000002561 0.000002840 0.000000219 64 1 -0.000002559 -0.000002959 0.000003052 65 1 0.000002872 0.000001162 0.000000981 66 6 0.000002293 -0.000001318 -0.000003013 67 1 -0.000003833 0.000000710 -0.000009736 68 1 0.000002563 -0.000011408 0.000000051 69 1 0.000003235 0.000002769 -0.000000042 70 6 -0.000000201 -0.000004556 -0.000005244 71 1 -0.000001973 -0.000000303 -0.000003020 72 1 0.000001375 0.000000254 0.000001294 73 1 -0.000003957 -0.000000202 0.000006485 74 6 0.000002111 -0.000008389 -0.000015485 75 1 0.000002129 0.000022205 -0.000002884 76 1 -0.000004565 0.000006997 -0.000010475 77 1 0.000008740 -0.000005458 -0.000030241 78 6 0.000001784 0.000001302 0.000000234 79 1 0.000010346 -0.000003197 0.000026798 80 1 -0.000018214 -0.000010179 -0.000003655 81 1 -0.000000444 0.000033146 -0.000001866 82 6 -0.000001324 0.000018802 -0.000004509 83 1 0.000012193 -0.000000958 -0.000030026 84 1 0.000012355 -0.000012332 0.000018375 85 1 0.000003320 0.000027996 -0.000002781 86 1 0.000268645 0.000724538 0.000529392 87 1 0.000244713 -0.000733018 0.000125019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733018 RMS 0.000088533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00000 0.00018 0.00021 0.00035 Eigenvalues --- 0.00051 0.00066 0.00080 0.00089 0.00092 Eigenvalues --- 0.00109 0.00113 0.00123 0.00155 0.00165 Eigenvalues --- 0.00173 0.00189 0.00231 0.00240 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00400 0.00452 Eigenvalues --- 0.00490 0.00519 0.00526 0.00551 0.00572 Eigenvalues --- 0.00625 0.00669 0.00751 0.00790 0.00815 Eigenvalues --- 0.00865 0.00989 0.01027 0.01185 0.01215 Eigenvalues --- 0.01264 0.01300 0.01324 0.01357 0.01493 Eigenvalues --- 0.01548 0.01652 0.01699 0.01831 0.01936 Eigenvalues --- 0.01992 0.02035 0.02162 0.02173 0.02422 Eigenvalues --- 0.02489 0.02712 0.02833 0.02972 0.03239 Eigenvalues --- 0.03429 0.03580 0.03637 0.03769 0.03875 Eigenvalues --- 0.04303 0.04546 0.04568 0.04689 0.04868 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05331 Eigenvalues --- 0.05402 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05601 0.05667 0.05714 0.05744 0.05795 Eigenvalues --- 0.05831 0.05962 0.05968 0.05980 0.06306 Eigenvalues --- 0.06350 0.06531 0.06631 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07386 Eigenvalues --- 0.07462 0.07652 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12877 0.13169 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16974 0.17084 Eigenvalues --- 0.17266 0.17896 0.18115 0.18192 0.18343 Eigenvalues --- 0.18399 0.18434 0.19488 0.19526 0.19715 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23339 0.23881 Eigenvalues --- 0.24377 0.24831 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32337 0.32749 0.36466 0.37830 Eigenvalues --- 0.40173 0.41514 0.41732 0.42410 0.42540 Eigenvalues --- 0.43459 0.45779 0.46632 0.47758 0.48558 Eigenvalues --- 0.49862 0.50277 0.52320 0.55379 0.58857 Eigenvalues --- 0.61165 0.61764 0.62783 0.63676 0.64098 Eigenvalues --- 0.64698 0.66810 0.67893 0.68030 0.68337 Eigenvalues --- 0.69045 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75447 0.76414 0.77110 0.78221 Eigenvalues --- 0.78976 0.79658 0.81113 0.81476 0.81619 Eigenvalues --- 0.81669 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83815 0.84387 0.85006 0.85993 0.86485 Eigenvalues --- 0.87470 0.87566 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10453 Eigenvalues --- 1.14047 1.18805 1.20529 1.23326 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56013 -0.55265 0.43656 -0.30318 -0.14271 Y46 Y43 Z3 Y47 Z86 1 0.13770 -0.10962 0.07608 0.07142 0.05493 RFO step: Lambda0=4.740953699D-08 Lambda=-9.98774401D-06. Linear search not attempted -- option 19 set. TrRot= -0.000063 0.000151 -0.000137 1.597867 -0.000049 -1.597868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91425 -0.00001 0.00000 -0.00028 -0.00035 -0.91460 Y1 0.88837 0.00002 0.00000 0.00120 0.00136 0.88973 Z1 -0.23901 0.00006 0.00000 -0.00017 -0.00026 -0.23927 X2 3.41538 0.00001 0.00000 0.00149 0.00144 3.41682 Y2 4.25086 -0.00001 0.00000 -0.00097 -0.00117 4.24970 Z2 7.10072 0.00001 0.00000 0.00148 0.00154 7.10227 X3 -4.08912 -0.00001 0.00000 0.00034 0.00028 -4.08884 Y3 -0.68582 -0.00005 0.00000 0.00023 0.00037 -0.68544 Z3 0.24288 -0.00001 0.00000 -0.00049 -0.00066 0.24222 X4 0.36531 0.00001 0.00000 0.00001 -0.00005 0.36526 Y4 -1.73920 -0.00001 0.00000 -0.00091 -0.00084 -1.74003 Z4 1.58083 0.00002 0.00000 -0.00259 -0.00281 1.57802 X5 -2.23475 0.00001 0.00000 -0.00043 -0.00049 -2.23524 Y5 4.08125 0.00000 0.00000 0.00045 0.00057 4.08181 Z5 0.79368 0.00000 0.00000 0.00108 0.00115 0.79482 X6 2.27799 0.00001 0.00000 -0.00043 -0.00049 2.27750 Y6 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0.00000 0.00662 0.00655 0.74850 Y86 -0.19517 0.00072 0.00000 -0.00144 -0.00095 -0.19613 Z86 -6.90136 0.00053 0.00000 0.01024 0.01009 -6.89127 X87 0.41512 0.00024 0.00000 -0.00137 -0.00144 0.41368 Y87 3.20086 -0.00073 0.00000 -0.00712 -0.00666 3.19419 Z87 -6.35759 0.00013 0.00000 -0.00782 -0.00781 -6.36540 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.010090 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-5.033603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489021 0.503774 -0.239561 2 17 0 1.732672 2.471375 3.594585 3 8 0 -2.163630 -0.335729 0.029071 4 8 0 0.189107 -0.837949 0.790004 5 7 0 -1.212018 2.207457 0.225106 6 7 0 1.187831 1.465136 -0.054003 7 6 0 -3.352601 0.169299 -0.087783 8 6 0 -4.481058 -0.692336 -0.286008 9 6 0 -5.726108 -0.101337 -0.361244 10 1 0 -6.596929 -0.725029 -0.517967 11 6 0 -5.938033 1.286510 -0.248895 12 6 0 -4.866294 2.113534 -0.067049 13 1 0 -4.998467 3.186797 0.018916 14 6 0 -3.561738 1.572706 0.004127 15 6 0 -2.483889 2.475989 0.211118 16 1 0 -2.772789 3.511411 0.374371 17 6 0 -0.222562 3.273780 0.496048 18 1 0 0.069840 3.174101 1.548740 19 6 0 -0.661847 4.705297 0.214509 20 1 0 -1.478459 4.999513 0.877794 21 1 0 -1.025815 4.781707 -0.817368 22 6 0 0.517481 5.660703 0.426673 23 1 0 0.793067 5.658076 1.487559 24 1 0 0.204202 6.678067 0.181499 25 6 0 1.733119 5.263291 -0.409577 26 1 0 2.564667 5.943724 -0.212868 27 1 0 1.491690 5.353672 -1.475149 28 6 0 2.165833 3.827528 -0.103647 29 1 0 3.015263 3.546557 -0.733228 30 1 0 2.479527 3.755468 0.943580 31 6 0 0.992684 2.891433 -0.345215 32 1 0 0.696214 2.956442 -1.399677 33 6 0 2.291011 1.028042 0.452085 34 1 0 3.133450 1.708382 0.545585 35 6 0 2.511052 -0.319581 0.867411 36 6 0 3.819574 -0.719610 1.185588 37 1 0 4.626283 0.000325 1.106340 38 6 0 4.061035 -2.015402 1.557924 39 6 0 2.993473 -2.923273 1.623058 40 1 0 3.222782 -3.942979 1.903595 41 6 0 1.681784 -2.579509 1.345726 42 6 0 1.431851 -1.227086 0.980562 43 8 0 -0.377899 0.276638 -1.811101 44 1 0 5.064838 -2.347242 1.791093 45 1 0 -6.943123 1.684205 -0.311743 46 6 0 0.724446 0.682039 -3.179835 47 6 0 2.032936 0.780938 -2.706331 48 1 0 2.462955 1.770721 -2.585672 49 6 0 2.877546 -0.332508 -2.404892 50 6 0 2.358758 -1.628332 -2.214359 51 6 0 4.262517 -0.125083 -2.246172 52 6 0 3.204548 -2.680051 -1.909183 53 1 0 1.290334 -1.798728 -2.281071 54 6 0 5.102562 -1.184896 -1.967868 55 1 0 4.664464 0.875874 -2.361027 56 6 0 4.574234 -2.464127 -1.794243 57 1 0 2.796420 -3.669757 -1.743793 58 1 0 6.168039 -1.019576 -1.864025 59 1 0 5.231870 -3.291767 -1.556015 60 6 0 0.538468 -3.598315 1.419790 61 6 0 -4.285688 -2.206251 -0.433438 62 6 0 -0.196173 -3.662123 0.066479 63 1 0 -0.642994 -2.704991 -0.194466 64 1 0 0.494079 -3.961058 -0.728711 65 1 0 -0.996936 -4.405989 0.115489 66 6 0 -0.434368 -3.196335 2.543960 67 1 0 0.080669 -3.197788 3.509512 68 1 0 -0.850539 -2.204586 2.371219 69 1 0 -1.260069 -3.912567 2.596407 70 6 0 1.053721 -5.010402 1.729442 71 1 0 1.546598 -5.065552 2.704266 72 1 0 0.205217 -5.699246 1.751100 73 1 0 1.751328 -5.366597 0.965498 74 6 0 -3.658933 -2.777979 0.850657 75 1 0 -3.526818 -3.860099 0.750805 76 1 0 -2.686540 -2.331974 1.044139 77 1 0 -4.311364 -2.593524 1.710037 78 6 0 -3.376090 -2.494603 -1.644094 79 1 0 -3.848553 -2.143593 -2.566824 80 1 0 -2.407223 -2.007666 -1.541550 81 1 0 -3.211692 -3.572858 -1.735265 82 6 0 -5.614991 -2.935904 -0.668957 83 1 0 -6.306247 -2.808867 0.169403 84 1 0 -6.112243 -2.600446 -1.583857 85 1 0 -5.417114 -4.006005 -0.773963 86 1 0 0.444068 -0.212407 -3.719812 87 1 0 0.245249 1.590012 -3.521544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914373 0.0744965 0.0542377 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.1031827684 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.9938089225 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000064 0.000062 Ang= -0.01 deg. 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= 74281728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.11D-14 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 2337 2062. Iteration 1 A^-1*A deviation from unit magnitude is 2.11D-14 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3510 800. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63236731 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000006813 -0.000013062 -0.000025968 2 17 0.000005548 -0.000006370 0.000005246 3 8 -0.000012331 0.000005106 0.000000290 4 8 -0.000003747 0.000002763 -0.000004517 5 7 -0.000006643 0.000001250 0.000003534 6 7 -0.000004787 0.000006545 0.000002341 7 6 0.000005379 0.000001147 0.000001491 8 6 -0.000004143 0.000000906 0.000001356 9 6 0.000004122 0.000003037 0.000003734 10 1 -0.000002553 0.000000065 0.000001447 11 6 -0.000002372 -0.000005579 0.000006109 12 6 0.000006729 0.000002048 0.000008923 13 1 0.000001636 -0.000002958 0.000008942 14 6 0.000002455 -0.000001106 0.000006468 15 6 0.000003628 -0.000000842 0.000006667 16 1 0.000001397 -0.000001668 0.000006824 17 6 0.000002144 -0.000001138 0.000006456 18 1 0.000000049 0.000000572 0.000001279 19 6 -0.000000296 -0.000000419 0.000006084 20 1 0.000001254 -0.000000032 0.000004285 21 1 -0.000000012 0.000000260 0.000006276 22 6 0.000000613 -0.000000430 0.000007186 23 1 0.000001042 -0.000000924 0.000000850 24 1 0.000000605 -0.000001690 0.000004764 25 6 -0.000001956 0.000001341 0.000005214 26 1 -0.000000687 -0.000000091 0.000000875 27 1 -0.000001393 0.000000018 0.000003904 28 6 0.000000443 -0.000001205 0.000005939 29 1 -0.000002687 -0.000001496 0.000001214 30 1 0.000001388 0.000000547 -0.000000520 31 6 -0.000001173 -0.000001152 0.000000176 32 1 -0.000002353 -0.000000011 0.000011223 33 6 0.000002205 -0.000003362 0.000005252 34 1 0.000001902 0.000000906 -0.000002893 35 6 -0.000002791 -0.000002390 0.000011321 36 6 -0.000001959 -0.000003039 0.000004520 37 1 -0.000000598 -0.000001080 -0.000000059 38 6 -0.000000032 -0.000000073 -0.000002927 39 6 0.000000128 -0.000000901 -0.000001562 40 1 -0.000000915 -0.000000847 -0.000000603 41 6 -0.000001682 0.000001272 -0.000000728 42 6 0.000005703 -0.000000911 0.000000643 43 8 -0.000001636 -0.000018625 0.000085271 44 1 -0.000000409 -0.000000789 -0.000001155 45 1 0.000002369 -0.000001889 0.000007181 46 6 0.000285221 -0.000077836 0.000290318 47 6 0.000008232 -0.000024880 0.000055514 48 1 0.000000550 0.000053916 0.000007731 49 6 0.000040117 -0.000083279 -0.000010390 50 6 0.000045964 -0.000000910 0.000007923 51 6 0.000004605 -0.000027383 -0.000013798 52 6 0.000002827 0.000025681 0.000000228 53 1 0.000018748 0.000001093 0.000011400 54 6 -0.000031433 -0.000010412 -0.000002754 55 1 -0.000024975 -0.000050636 -0.000003075 56 6 0.000005555 0.000042806 -0.000004783 57 1 0.000031085 0.000065191 0.000004745 58 1 -0.000032892 0.000000353 -0.000007397 59 1 -0.000014286 0.000046685 -0.000005420 60 6 -0.000001620 0.000001342 -0.000003972 61 6 -0.000000210 -0.000001724 -0.000001751 62 6 0.000003044 0.000002585 -0.000000293 63 1 -0.000001796 0.000005016 -0.000001830 64 1 0.000007925 -0.000000868 -0.000008687 65 1 0.000001315 -0.000002031 -0.000003600 66 6 -0.000000875 -0.000002952 -0.000004298 67 1 -0.000001708 -0.000000018 0.000000818 68 1 -0.000002565 0.000005126 -0.000003984 69 1 -0.000002074 -0.000001759 -0.000002693 70 6 -0.000001414 -0.000002051 -0.000002842 71 1 -0.000001963 -0.000000251 0.000000205 72 1 -0.000000831 -0.000000727 -0.000001099 73 1 0.000000424 -0.000001305 -0.000002787 74 6 -0.000000710 -0.000004666 -0.000013182 75 1 -0.000003524 0.000003325 -0.000008444 76 1 0.000006498 0.000005866 -0.000003578 77 1 -0.000003275 -0.000002630 -0.000000241 78 6 -0.000001878 0.000003018 -0.000006632 79 1 0.000001296 0.000005375 -0.000000311 80 1 0.000001736 0.000004704 -0.000003198 81 1 -0.000001416 0.000008348 -0.000005730 82 6 -0.000000741 0.000000707 -0.000009859 83 1 -0.000001705 0.000001307 -0.000004617 84 1 0.000001408 -0.000000097 -0.000001607 85 1 -0.000000848 0.000008850 -0.000007510 86 1 -0.000184576 -0.000439196 -0.000369222 87 1 -0.000149631 0.000490608 -0.000061649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490608 RMS 0.000057003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20477 -0.00027 0.00019 0.00021 0.00034 Eigenvalues --- 0.00051 0.00068 0.00081 0.00089 0.00093 Eigenvalues --- 0.00109 0.00115 0.00125 0.00155 0.00165 Eigenvalues --- 0.00174 0.00189 0.00231 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00401 0.00454 Eigenvalues --- 0.00506 0.00525 0.00535 0.00551 0.00572 Eigenvalues --- 0.00636 0.00682 0.00772 0.00804 0.00841 Eigenvalues --- 0.00873 0.00989 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01325 0.01357 0.01494 Eigenvalues --- 0.01550 0.01668 0.01702 0.01839 0.01937 Eigenvalues --- 0.02000 0.02037 0.02162 0.02175 0.02431 Eigenvalues --- 0.02489 0.02731 0.02845 0.02973 0.03239 Eigenvalues --- 0.03431 0.03580 0.03638 0.03772 0.03875 Eigenvalues --- 0.04307 0.04549 0.04573 0.04689 0.04869 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05602 0.05667 0.05714 0.05746 0.05795 Eigenvalues --- 0.05832 0.05962 0.05968 0.05982 0.06306 Eigenvalues --- 0.06350 0.06531 0.06633 0.06692 0.06754 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07387 Eigenvalues --- 0.07464 0.07653 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08947 0.09064 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12879 0.13174 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17268 0.17896 0.18115 0.18192 0.18343 Eigenvalues --- 0.18399 0.18434 0.19509 0.19527 0.19715 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23340 0.23881 Eigenvalues --- 0.24377 0.24833 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32376 0.32749 0.36466 0.37830 Eigenvalues --- 0.40174 0.41514 0.41734 0.42410 0.42540 Eigenvalues --- 0.43462 0.45779 0.46632 0.47758 0.48568 Eigenvalues --- 0.49863 0.50285 0.52321 0.55379 0.58857 Eigenvalues --- 0.61165 0.61764 0.62785 0.63683 0.64098 Eigenvalues --- 0.64726 0.66813 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75447 0.76414 0.77111 0.78221 Eigenvalues --- 0.78977 0.79658 0.81113 0.81476 0.81619 Eigenvalues --- 0.81669 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83815 0.84387 0.85006 0.85993 0.86485 Eigenvalues --- 0.87470 0.87566 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10454 Eigenvalues --- 1.14051 1.18811 1.20530 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56012 -0.55257 0.43673 -0.30317 -0.14263 Y46 Y43 Z3 Y47 Z86 1 0.13778 -0.10944 0.07602 0.07158 0.05507 RFO step: Lambda0=3.099740672D-09 Lambda=-2.74403139D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 TrRot= -0.000003 -0.000100 -0.001559 0.270382 -0.000098 -0.270424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91460 0.00001 0.00000 0.00388 0.00394 -0.91066 Y1 0.88973 -0.00001 0.00000 0.00382 0.00376 0.89349 Z1 -0.23927 -0.00003 0.00000 0.00040 -0.00123 -0.24050 X2 3.41682 0.00001 0.00000 0.00235 0.00185 3.41867 Y2 4.24970 -0.00001 0.00000 -0.00355 -0.00399 4.24571 Z2 7.10227 0.00001 0.00000 0.01256 0.01144 7.11370 X3 -4.08884 -0.00001 0.00000 0.00407 0.00401 -4.08483 Y3 -0.68544 0.00001 0.00000 0.00203 0.00209 -0.68335 Z3 0.24222 0.00000 0.00000 -0.00477 -0.00674 0.23548 X4 0.36526 0.00000 0.00000 0.00306 0.00284 0.36810 Y4 -1.74003 0.00000 0.00000 0.00348 0.00333 -1.73671 Z4 1.57802 0.00000 0.00000 0.00099 -0.00058 1.57744 X5 -2.23524 -0.00001 0.00000 -0.00219 -0.00209 -2.23733 Y5 4.08181 0.00000 0.00000 0.00292 0.00289 4.08471 Z5 0.79482 0.00000 0.00000 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0.00859 -4.75383 X80 -4.62112 0.00000 0.00000 0.00856 0.00867 -4.61245 Y80 -3.70916 0.00000 0.00000 -0.01812 -0.01795 -3.72711 Z80 -2.85253 0.00000 0.00000 0.00867 0.00657 -2.84595 X81 -6.17713 0.00000 0.00000 0.01762 0.01765 -6.15948 Y81 -6.63306 0.00001 0.00000 -0.02765 -0.02740 -6.66047 Z81 -3.32499 -0.00001 0.00000 0.03814 0.03582 -3.28916 X82 -10.67912 0.00000 0.00000 0.01291 0.01278 -10.66633 Y82 -5.47217 0.00000 0.00000 -0.01625 -0.01587 -5.48805 Z82 -1.19907 -0.00001 0.00000 0.02703 0.02431 -1.17476 X83 -11.96205 0.00000 0.00000 0.01175 0.01149 -11.95057 Y83 -5.28766 0.00000 0.00000 -0.00002 0.00037 -5.28729 Z83 0.41151 0.00000 0.00000 0.02435 0.02151 0.43302 X84 -11.63448 0.00000 0.00000 0.01279 0.01286 -11.62162 Y84 -4.75487 0.00000 0.00000 -0.03653 -0.03607 -4.79094 Z84 -2.88630 0.00000 0.00000 0.01838 0.01559 -2.87071 X85 -10.32917 0.00000 0.00000 0.01613 0.01595 -10.31322 Y85 -7.48756 0.00001 0.00000 -0.01905 -0.01868 -7.50623 Z85 -1.48933 -0.00001 0.00000 0.04968 0.04695 -1.44238 X86 0.74850 -0.00018 0.00000 -0.01244 -0.01179 0.73670 Y86 -0.19613 -0.00044 0.00000 0.05235 0.05240 -0.14373 Z86 -6.89127 -0.00037 0.00000 -0.02679 -0.02828 -6.91956 X87 0.41368 -0.00015 0.00000 0.01657 0.01730 0.43098 Y87 3.19419 0.00049 0.00000 0.05749 0.05754 3.25174 Z87 -6.36540 -0.00006 0.00000 0.03530 0.03387 -6.33153 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.075988 0.001800 NO RMS Displacement 0.018541 0.001200 NO Predicted change in Energy=-1.696989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.487964 0.505026 -0.238881 2 17 0 1.735069 2.475157 3.597424 3 8 0 -2.161122 -0.337267 0.029805 4 8 0 0.192521 -0.835114 0.791438 5 7 0 -1.215590 2.207637 0.221980 6 7 0 1.186573 1.470056 -0.052925 7 6 0 -3.350798 0.164951 -0.092471 8 6 0 -4.477164 -0.700373 -0.286324 9 6 0 -5.722953 -0.112176 -0.371937 10 1 0 -6.592083 -0.738736 -0.526658 11 6 0 -5.937648 1.276349 -0.272475 12 6 0 -4.868201 2.106578 -0.091582 13 1 0 -5.002794 3.180221 -0.013758 14 6 0 -3.562920 1.568577 -0.010491 15 6 0 -2.487745 2.474553 0.199147 16 1 0 -2.779148 3.510084 0.357374 17 6 0 -0.228699 3.275030 0.497461 18 1 0 0.061433 3.173376 1.550613 19 6 0 -0.669916 4.706506 0.218897 20 1 0 -1.488603 4.997159 0.881291 21 1 0 -1.031713 4.785283 -0.813589 22 6 0 0.507293 5.663393 0.436171 23 1 0 0.780818 5.658326 1.497606 24 1 0 0.192754 6.680907 0.193171 25 6 0 1.725127 5.270293 -0.398949 26 1 0 2.555120 5.951720 -0.199008 27 1 0 1.485346 5.363092 -1.464708 28 6 0 2.160018 3.834484 -0.096126 29 1 0 3.010879 3.556884 -0.725265 30 1 0 2.472227 3.760037 0.951393 31 6 0 0.989149 2.896584 -0.341928 32 1 0 0.694586 2.963089 -1.396843 33 6 0 2.291616 1.033439 0.449640 34 1 0 3.133528 1.714627 0.541860 35 6 0 2.514159 -0.314401 0.863082 36 6 0 3.824240 -0.713410 1.176185 37 1 0 4.630010 0.007220 1.093919 38 6 0 4.068318 -2.009089 1.547151 39 6 0 3.001636 -2.917546 1.617062 40 1 0 3.232762 -3.937023 1.896924 41 6 0 1.688522 -2.574725 1.345228 42 6 0 1.436175 -1.222909 0.979552 43 8 0 -0.375836 0.277531 -1.810394 44 1 0 5.073374 -2.340283 1.775798 45 1 0 -6.943147 1.671930 -0.343319 46 6 0 0.721246 0.698139 -3.179443 47 6 0 2.031155 0.785452 -2.705945 48 1 0 2.465543 1.772889 -2.577890 49 6 0 2.870513 -0.333983 -2.411762 50 6 0 2.344435 -1.626990 -2.223527 51 6 0 4.256874 -0.134763 -2.254879 52 6 0 3.184799 -2.683822 -1.921433 53 1 0 1.274789 -1.790512 -2.288586 54 6 0 5.091337 -1.199765 -1.980303 55 1 0 4.664175 0.864074 -2.367619 56 6 0 4.555879 -2.476025 -1.808241 57 1 0 2.771473 -3.671261 -1.757013 58 1 0 6.157838 -1.040785 -1.877508 59 1 0 5.209086 -3.307741 -1.572457 60 6 0 0.546279 -3.594234 1.425797 61 6 0 -4.278124 -2.215274 -0.418301 62 6 0 -0.193975 -3.661169 0.075758 63 1 0 -0.642437 -2.704807 -0.185033 64 1 0 0.493050 -3.961126 -0.721905 65 1 0 -0.994072 -4.405457 0.129545 66 6 0 -0.421868 -3.190623 2.553457 67 1 0 0.097392 -3.190474 3.516765 68 1 0 -0.838922 -2.199200 2.381079 69 1 0 -1.247279 -3.906842 2.610608 70 6 0 1.063568 -5.005423 1.736191 71 1 0 1.561258 -5.058156 2.708717 72 1 0 0.215364 -5.694464 1.763657 73 1 0 1.757471 -5.363256 0.969620 74 6 0 -3.648330 -2.771825 0.871176 75 1 0 -3.512156 -3.854445 0.782153 76 1 0 -2.677556 -2.319980 1.059392 77 1 0 -4.300984 -2.581106 1.729097 78 6 0 -3.369193 -2.513285 -1.627171 79 1 0 -3.844537 -2.174183 -2.552996 80 1 0 -2.402179 -2.021246 -1.531387 81 1 0 -3.200373 -3.591860 -1.706850 82 6 0 -5.605655 -2.951018 -0.644472 83 1 0 -6.296763 -2.815511 0.192779 84 1 0 -6.104261 -2.627912 -1.563197 85 1 0 -5.405062 -4.021914 -0.736665 86 1 0 0.433130 -0.188344 -3.735173 87 1 0 0.247330 1.618366 -3.505445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0913056 0.0745702 0.0542693 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.2271853007 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.1177828012 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000421 -0.000542 -0.000568 Ang= 0.10 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74043072. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 4952. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 4133 1153. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 4960. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3602 1390. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63234467 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000013494 0.000042428 0.000095006 2 17 -0.000002529 -0.000011754 0.000003675 3 8 -0.000054167 0.000031405 0.000001530 4 8 0.000020814 -0.000011122 0.000011788 5 7 -0.000091227 0.000018320 0.000006435 6 7 0.000009633 -0.000010377 -0.000012744 7 6 0.000025252 0.000013829 0.000012588 8 6 -0.000084137 0.000016138 -0.000003227 9 6 0.000059653 0.000007402 0.000014967 10 1 -0.000004873 -0.000004440 0.000005274 11 6 -0.000006108 -0.000054158 0.000004300 12 6 0.000066392 -0.000007942 0.000017404 13 1 0.000021348 -0.000040519 0.000006894 14 6 -0.000019877 -0.000004349 0.000004214 15 6 0.000072671 -0.000012599 0.000007620 16 1 0.000023454 -0.000016910 0.000000171 17 6 -0.000010508 -0.000003060 0.000001558 18 1 0.000003556 -0.000003310 -0.000024594 19 6 0.000001347 0.000002828 0.000004400 20 1 0.000008562 -0.000010961 -0.000007324 21 1 0.000006613 -0.000001982 0.000019136 22 6 -0.000002481 -0.000012514 0.000013062 23 1 -0.000000826 -0.000007828 -0.000018249 24 1 0.000001712 -0.000013371 0.000005396 25 6 0.000006162 -0.000007478 0.000001280 26 1 -0.000009259 -0.000013184 -0.000003512 27 1 0.000001900 -0.000000390 0.000014970 28 6 0.000002097 -0.000003089 -0.000001268 29 1 0.000000452 0.000005429 0.000000592 30 1 -0.000005146 -0.000003462 -0.000018900 31 6 0.000007880 0.000000435 0.000006877 32 1 0.000015161 -0.000004095 -0.000014536 33 6 -0.000000080 0.000004829 -0.000009800 34 1 0.000000817 -0.000001253 0.000010701 35 6 0.000016026 0.000002295 -0.000023424 36 6 -0.000004307 -0.000003796 -0.000017153 37 1 0.000006329 0.000004535 0.000011653 38 6 0.000001428 -0.000001207 0.000004117 39 6 -0.000003417 -0.000005447 -0.000003050 40 1 -0.000001934 -0.000000574 0.000006363 41 6 0.000006190 -0.000011102 -0.000007044 42 6 -0.000017675 -0.000004500 0.000005725 43 8 0.000010330 0.000029111 -0.000259962 44 1 -0.000002705 0.000003097 0.000007932 45 1 0.000060813 -0.000035959 0.000015188 46 6 -0.000831616 0.000321085 -0.000831068 47 6 -0.000050424 0.000026998 -0.000183785 48 1 -0.000056841 -0.000224492 -0.000023662 49 6 -0.000080799 0.000184830 0.000022630 50 6 -0.000062768 -0.000011065 -0.000030772 51 6 -0.000041367 0.000026312 0.000005049 52 6 0.000054431 0.000019555 0.000002987 53 1 0.000061134 -0.000012543 -0.000011281 54 6 0.000022821 0.000042025 -0.000019378 55 1 0.000009829 0.000052928 -0.000019856 56 6 -0.000044833 -0.000029845 -0.000001532 57 1 -0.000017274 -0.000092072 0.000006322 58 1 -0.000010307 0.000013458 -0.000017879 59 1 0.000003930 -0.000019296 0.000010804 60 6 0.000000425 0.000001495 -0.000006119 61 6 0.000003932 0.000006589 0.000009051 62 6 0.000004039 -0.000002062 -0.000006094 63 1 0.000005866 -0.000010121 -0.000000365 64 1 -0.000024062 0.000002289 0.000035824 65 1 0.000017038 0.000011621 -0.000005388 66 6 -0.000002743 -0.000010481 -0.000004611 67 1 -0.000009351 -0.000004613 -0.000004878 68 1 -0.000005600 0.000001910 -0.000003403 69 1 0.000004199 0.000003971 -0.000006369 70 6 0.000004651 -0.000007821 -0.000007109 71 1 -0.000006927 -0.000003387 -0.000008147 72 1 0.000008114 0.000005853 -0.000005483 73 1 -0.000002939 0.000003411 0.000006694 74 6 -0.000020905 -0.000016127 -0.000043825 75 1 -0.000024191 0.000051727 -0.000005982 76 1 -0.000021238 -0.000029238 -0.000008223 77 1 0.000005673 -0.000012215 -0.000032975 78 6 -0.000015328 -0.000007381 -0.000033127 79 1 0.000027893 -0.000020065 0.000062935 80 1 -0.000016466 -0.000007567 -0.000010875 81 1 -0.000013398 0.000069785 -0.000001881 82 6 -0.000037262 -0.000010838 -0.000030989 83 1 0.000012296 -0.000004431 -0.000045415 84 1 0.000028903 -0.000031196 0.000057730 85 1 -0.000018911 0.000079069 -0.000007192 86 1 0.000528174 0.001343668 0.001073401 87 1 0.000490363 -0.001561075 0.000228213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561075 RMS 0.000172784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20477 -0.00002 0.00019 0.00024 0.00036 Eigenvalues --- 0.00052 0.00069 0.00083 0.00090 0.00093 Eigenvalues --- 0.00109 0.00115 0.00126 0.00155 0.00165 Eigenvalues --- 0.00174 0.00189 0.00231 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00401 0.00454 Eigenvalues --- 0.00506 0.00525 0.00535 0.00551 0.00572 Eigenvalues --- 0.00636 0.00682 0.00772 0.00804 0.00842 Eigenvalues --- 0.00873 0.00989 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01325 0.01357 0.01494 Eigenvalues --- 0.01550 0.01668 0.01702 0.01839 0.01937 Eigenvalues --- 0.02000 0.02037 0.02162 0.02175 0.02432 Eigenvalues --- 0.02489 0.02732 0.02846 0.02973 0.03238 Eigenvalues --- 0.03432 0.03580 0.03638 0.03772 0.03875 Eigenvalues --- 0.04308 0.04549 0.04573 0.04689 0.04869 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05602 0.05667 0.05714 0.05747 0.05795 Eigenvalues --- 0.05832 0.05963 0.05968 0.05982 0.06306 Eigenvalues --- 0.06350 0.06531 0.06633 0.06692 0.06755 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07387 Eigenvalues --- 0.07464 0.07653 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08948 0.09063 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12880 0.13175 0.13500 0.15249 Eigenvalues --- 0.15496 0.16050 0.16505 0.16975 0.17084 Eigenvalues --- 0.17268 0.17896 0.18115 0.18192 0.18343 Eigenvalues --- 0.18399 0.18434 0.19510 0.19528 0.19715 Eigenvalues --- 0.20073 0.20401 0.20623 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23340 0.23882 Eigenvalues --- 0.24377 0.24833 0.25111 0.25308 0.26936 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32377 0.32748 0.36466 0.37830 Eigenvalues --- 0.40174 0.41513 0.41735 0.42410 0.42540 Eigenvalues --- 0.43462 0.45778 0.46632 0.47758 0.48569 Eigenvalues --- 0.49863 0.50285 0.52321 0.55379 0.58857 Eigenvalues --- 0.61164 0.61765 0.62785 0.63684 0.64098 Eigenvalues --- 0.64724 0.66813 0.67894 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75447 0.76414 0.77111 0.78221 Eigenvalues --- 0.78978 0.79657 0.81115 0.81476 0.81620 Eigenvalues --- 0.81668 0.81787 0.82008 0.82397 0.83253 Eigenvalues --- 0.83815 0.84387 0.85007 0.85993 0.86484 Eigenvalues --- 0.87471 0.87566 0.87660 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08615 1.09012 1.09744 1.10115 1.10454 Eigenvalues --- 1.14051 1.18812 1.20530 1.23326 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56013 -0.55258 0.43668 -0.30322 -0.14266 Y46 Y43 Z3 Y47 Z86 1 0.13767 -0.10943 0.07605 0.07158 0.05515 RFO step: Lambda0=3.191562781D-08 Lambda=-4.44152044D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 TrRot= 0.000248 -0.000058 0.001490 0.280718 0.000194 -0.280699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91066 -0.00001 0.00000 -0.00321 -0.00303 -0.91369 Y1 0.89349 0.00004 0.00000 -0.00388 -0.00397 0.88952 Z1 -0.24050 0.00010 0.00000 -0.00039 0.00122 -0.23928 X2 3.41867 0.00000 0.00000 0.01113 0.01262 3.43130 Y2 4.24571 -0.00001 0.00000 0.00786 0.00825 4.25396 Z2 7.11370 0.00000 0.00000 -0.01227 -0.01165 7.10206 X3 -4.08483 -0.00005 0.00000 -0.00299 -0.00268 -4.08751 Y3 -0.68335 0.00003 0.00000 -0.00278 -0.00291 -0.68626 Z3 0.23548 0.00000 0.00000 0.00430 0.00659 0.24207 X4 0.36810 0.00002 0.00000 -0.00193 -0.00135 0.36675 Y4 -1.73671 -0.00001 0.00000 -0.00217 -0.00213 -1.73884 Z4 1.57744 0.00001 0.00000 -0.00007 0.00144 1.57888 X5 -2.23733 -0.00009 0.00000 0.00203 0.00235 -2.23499 Y5 4.08471 0.00002 0.00000 -0.00371 -0.00377 4.08094 Z5 0.78775 0.00001 0.00000 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X85 -10.31322 -0.00002 0.00000 -0.00967 -0.00956 -10.32278 Y85 -7.50623 0.00008 0.00000 0.01906 0.01872 -7.48751 Z85 -1.44238 -0.00001 0.00000 -0.06616 -0.06234 -1.50472 X86 0.73670 0.00053 0.00000 0.00248 0.00145 0.73815 Y86 -0.14373 0.00134 0.00000 -0.04361 -0.04403 -0.18775 Z86 -6.91956 0.00107 0.00000 0.01440 0.01576 -6.90379 X87 0.43098 0.00049 0.00000 -0.01454 -0.01554 0.41544 Y87 3.25174 -0.00156 0.00000 -0.04289 -0.04328 3.20845 Z87 -6.33153 0.00023 0.00000 -0.02676 -0.02552 -6.35704 Item Value Threshold Converged? Maximum Force 0.001561 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.080946 0.001800 NO RMS Displacement 0.018531 0.001200 NO Predicted change in Energy=-2.171062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.488950 0.503640 -0.239625 2 17 0 1.741430 2.475849 3.592396 3 8 0 -2.163255 -0.335970 0.030081 4 8 0 0.189821 -0.836735 0.790896 5 7 0 -1.212073 2.207311 0.225424 6 7 0 1.187790 1.465575 -0.055519 7 6 0 -3.352328 0.168873 -0.086385 8 6 0 -4.480436 -0.692943 -0.285371 9 6 0 -5.725777 -0.102378 -0.359561 10 1 0 -6.596363 -0.726243 -0.516838 11 6 0 -5.938227 1.285266 -0.245402 12 6 0 -4.866734 2.112527 -0.063143 13 1 0 -4.999337 3.185652 0.024045 14 6 0 -3.561891 1.572128 0.006767 15 6 0 -2.484064 2.475549 0.213296 16 1 0 -2.773069 3.510772 0.377690 17 6 0 -0.222584 3.273809 0.495681 18 1 0 0.070760 3.174127 1.548109 19 6 0 -0.662513 4.705279 0.214722 20 1 0 -1.478356 4.999307 0.879046 21 1 0 -1.027819 4.781599 -0.816691 22 6 0 0.516795 5.661053 0.425392 23 1 0 0.793609 5.658701 1.485964 24 1 0 0.202923 6.678291 0.180416 25 6 0 1.731570 5.263860 -0.412206 26 1 0 2.563133 5.944603 -0.216608 27 1 0 1.488850 5.353964 -1.477513 28 6 0 2.165068 3.828266 -0.106502 29 1 0 3.013908 3.547449 -0.736938 30 1 0 2.479847 3.756417 0.940418 31 6 0 0.991980 2.891764 -0.346759 32 1 0 0.694370 2.956551 -1.400907 33 6 0 2.291640 1.028695 0.449279 34 1 0 3.134260 1.709025 0.541227 35 6 0 2.511967 -0.318681 0.865439 36 6 0 3.820797 -0.718875 1.182079 37 1 0 4.627693 0.000578 1.100555 38 6 0 4.062306 -2.014299 1.555699 39 6 0 2.994438 -2.921557 1.624079 40 1 0 3.223733 -3.940940 1.905799 41 6 0 1.682474 -2.577548 1.348366 42 6 0 1.432683 -1.225704 0.981121 43 8 0 -0.378414 0.274995 -1.811147 44 1 0 5.066372 -2.346302 1.787493 45 1 0 -6.943524 1.682656 -0.307335 46 6 0 0.721117 0.682301 -3.181488 47 6 0 2.030372 0.777802 -2.708372 48 1 0 2.461392 1.767324 -2.586760 49 6 0 2.874065 -0.336696 -2.408038 50 6 0 2.353936 -1.631532 -2.215251 51 6 0 4.259438 -0.130590 -2.251159 52 6 0 3.198975 -2.683556 -1.909217 53 1 0 1.285160 -1.800555 -2.280430 54 6 0 5.098642 -1.190793 -1.972269 55 1 0 4.662251 0.869724 -2.367681 56 6 0 4.569015 -2.469018 -1.796037 57 1 0 2.790053 -3.672397 -1.741578 58 1 0 6.164379 -1.026491 -1.869722 59 1 0 5.225970 -3.296910 -1.557064 60 6 0 0.538650 -3.595548 1.425535 61 6 0 -4.284154 -2.206543 -0.434520 62 6 0 -0.195462 -3.663192 0.072105 63 1 0 -0.642085 -2.706724 -0.191715 64 1 0 0.495065 -3.964433 -0.722003 65 1 0 -0.996341 -4.406829 0.122902 66 6 0 -0.434446 -3.189570 2.548066 67 1 0 0.080459 -3.187345 3.513683 68 1 0 -0.850771 -2.198569 2.371543 69 1 0 -1.259967 -3.905826 2.603061 70 6 0 1.053083 -5.006840 1.740011 71 1 0 1.546548 -5.058649 2.714727 72 1 0 0.204091 -5.694991 1.764769 73 1 0 1.749922 -5.366439 0.976972 74 6 0 -3.657701 -2.779272 0.849274 75 1 0 -3.524094 -3.861084 0.748081 76 1 0 -2.686045 -2.332293 1.044115 77 1 0 -4.311055 -2.596760 1.708353 78 6 0 -3.373798 -2.493043 -1.645049 79 1 0 -3.845859 -2.140901 -2.567566 80 1 0 -2.405122 -2.006004 -1.541367 81 1 0 -3.209075 -3.571133 -1.737579 82 6 0 -5.612905 -2.936594 -0.671548 83 1 0 -6.304682 -2.810819 0.166558 84 1 0 -6.109817 -2.600346 -1.586350 85 1 0 -5.414387 -4.006478 -0.777602 86 1 0 0.436869 -0.210422 -3.726704 87 1 0 0.244415 1.595780 -3.518434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914086 0.0745032 0.0542500 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.0874709183 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.9780909749 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000254 0.000614 Ang= -0.08 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74431083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 4978. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 4980 4845. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 4978. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 4980 4845. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63236561 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000009048 0.000017662 0.000046668 2 17 -0.000006078 -0.000010480 0.000005450 3 8 -0.000015209 0.000013671 0.000001287 4 8 0.000011256 -0.000008461 0.000008295 5 7 -0.000034203 0.000000382 0.000005320 6 7 0.000003472 -0.000004689 -0.000010474 7 6 0.000016176 0.000012434 0.000007549 8 6 -0.000031208 0.000008104 0.000000580 9 6 0.000022285 -0.000002084 0.000005959 10 1 -0.000011186 -0.000007156 0.000000534 11 6 -0.000009383 -0.000015386 0.000003029 12 6 0.000033596 0.000003091 0.000009997 13 1 0.000008759 -0.000010564 0.000003765 14 6 -0.000003626 0.000000000 0.000002359 15 6 0.000023926 -0.000003755 0.000004540 16 1 0.000008265 -0.000005668 0.000002213 17 6 -0.000005165 -0.000003037 0.000002056 18 1 0.000009011 0.000002821 -0.000005315 19 6 0.000001062 -0.000000830 0.000006194 20 1 0.000003347 -0.000005289 -0.000001321 21 1 0.000002244 -0.000000380 0.000006621 22 6 -0.000001314 -0.000005065 0.000009914 23 1 0.000000424 -0.000004773 -0.000003390 24 1 0.000001029 -0.000006189 0.000004872 25 6 0.000003258 -0.000004539 0.000005104 26 1 -0.000001646 -0.000004549 0.000000905 27 1 0.000000568 0.000000781 0.000005264 28 6 0.000002666 0.000000832 0.000002359 29 1 0.000002136 0.000001370 -0.000002320 30 1 -0.000001867 -0.000004265 -0.000001446 31 6 0.000006207 -0.000001224 0.000005741 32 1 0.000007690 -0.000002579 -0.000013041 33 6 0.000003780 0.000002634 -0.000003582 34 1 0.000002619 0.000001058 0.000002742 35 6 0.000007815 0.000002314 -0.000007142 36 6 -0.000002711 0.000001280 -0.000000440 37 1 0.000005217 0.000004373 0.000007476 38 6 0.000002354 -0.000001269 0.000002585 39 6 -0.000001436 -0.000004967 -0.000002551 40 1 -0.000001471 -0.000002930 0.000003182 41 6 0.000001886 -0.000007399 -0.000005019 42 6 -0.000011668 -0.000003839 0.000000402 43 8 0.000007428 0.000013666 -0.000133249 44 1 0.000000076 0.000000957 0.000004474 45 1 0.000018590 -0.000011319 0.000006677 46 6 -0.000452022 0.000170496 -0.000436432 47 6 -0.000031341 -0.000001705 -0.000094676 48 1 -0.000031790 -0.000116770 -0.000006941 49 6 -0.000034771 0.000076839 0.000014498 50 6 -0.000021034 -0.000000019 -0.000016678 51 6 -0.000019982 0.000006116 0.000000186 52 6 0.000029466 0.000020927 -0.000005875 53 1 0.000041480 0.000001634 -0.000005209 54 6 -0.000000158 0.000012946 -0.000010833 55 1 -0.000002620 0.000006792 -0.000008399 56 6 -0.000025047 0.000002131 -0.000008569 57 1 -0.000002601 -0.000026491 0.000000853 58 1 -0.000019920 0.000003801 -0.000011175 59 1 -0.000006271 0.000003963 0.000002040 60 6 0.000001929 -0.000000187 -0.000006392 61 6 0.000001551 0.000002398 0.000002550 62 6 0.000001462 0.000000721 -0.000004823 63 1 -0.000000189 -0.000002152 -0.000002693 64 1 -0.000007449 -0.000001567 0.000012251 65 1 0.000008454 0.000005745 -0.000004755 66 6 -0.000005495 -0.000012150 -0.000003822 67 1 -0.000001113 -0.000004398 0.000006204 68 1 -0.000006902 0.000016840 -0.000005570 69 1 0.000000933 -0.000000123 -0.000004902 70 6 0.000001230 -0.000006412 -0.000004848 71 1 -0.000002311 -0.000004029 -0.000000496 72 1 0.000003318 0.000001295 -0.000004283 73 1 0.000003062 -0.000001452 -0.000004052 74 6 -0.000011289 -0.000011239 -0.000015453 75 1 -0.000015457 0.000004330 -0.000007342 76 1 0.000013290 0.000003661 0.000000104 77 1 -0.000006542 -0.000004403 0.000007437 78 6 -0.000009273 -0.000001350 -0.000017956 79 1 0.000004388 -0.000000863 0.000001910 80 1 0.000011001 0.000009246 -0.000002141 81 1 -0.000006133 0.000007066 -0.000005002 82 6 -0.000011050 -0.000012281 -0.000015748 83 1 -0.000006164 -0.000002027 0.000000610 84 1 0.000000726 -0.000000903 0.000000228 85 1 -0.000009322 0.000009773 -0.000009488 86 1 0.000272296 0.000725473 0.000532130 87 1 0.000281735 -0.000826419 0.000148733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826419 RMS 0.000091058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20477 -0.00005 0.00018 0.00023 0.00034 Eigenvalues --- 0.00051 0.00070 0.00083 0.00090 0.00093 Eigenvalues --- 0.00109 0.00114 0.00126 0.00155 0.00165 Eigenvalues --- 0.00175 0.00189 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00401 0.00454 Eigenvalues --- 0.00505 0.00525 0.00534 0.00551 0.00572 Eigenvalues --- 0.00635 0.00682 0.00772 0.00804 0.00843 Eigenvalues --- 0.00874 0.00989 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01325 0.01357 0.01494 Eigenvalues --- 0.01550 0.01670 0.01702 0.01841 0.01937 Eigenvalues --- 0.02001 0.02038 0.02162 0.02175 0.02434 Eigenvalues --- 0.02489 0.02736 0.02849 0.02974 0.03239 Eigenvalues --- 0.03432 0.03580 0.03638 0.03772 0.03875 Eigenvalues --- 0.04308 0.04550 0.04574 0.04690 0.04869 Eigenvalues --- 0.04906 0.04980 0.05049 0.05321 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05602 0.05667 0.05714 0.05747 0.05795 Eigenvalues --- 0.05832 0.05963 0.05968 0.05983 0.06306 Eigenvalues --- 0.06350 0.06531 0.06633 0.06692 0.06755 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07387 Eigenvalues --- 0.07464 0.07653 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08948 0.09064 0.09488 0.09641 Eigenvalues --- 0.09775 0.09910 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12880 0.13176 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17268 0.17896 0.18115 0.18192 0.18344 Eigenvalues --- 0.18399 0.18434 0.19516 0.19529 0.19715 Eigenvalues --- 0.20073 0.20401 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23340 0.23881 Eigenvalues --- 0.24377 0.24834 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32389 0.32748 0.36467 0.37830 Eigenvalues --- 0.40174 0.41514 0.41734 0.42410 0.42540 Eigenvalues --- 0.43463 0.45779 0.46632 0.47758 0.48571 Eigenvalues --- 0.49863 0.50288 0.52321 0.55379 0.58857 Eigenvalues --- 0.61165 0.61764 0.62785 0.63686 0.64098 Eigenvalues --- 0.64733 0.66813 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75447 0.76414 0.77111 0.78221 Eigenvalues --- 0.78977 0.79658 0.81113 0.81476 0.81619 Eigenvalues --- 0.81669 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83815 0.84387 0.85007 0.85993 0.86485 Eigenvalues --- 0.87470 0.87566 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10454 Eigenvalues --- 1.14052 1.18813 1.20530 1.23327 1.28701 Eigenvalues --- 1.30147 1.30620 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56012 -0.55256 0.43676 -0.30322 -0.14263 Y46 Y43 Z3 Y47 Z86 1 0.13755 -0.10947 0.07605 0.07155 0.05528 RFO step: Lambda0=1.199034387D-08 Lambda=-4.96040653D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.073 TrRot= 0.000040 -0.000209 -0.001127 -1.093299 0.000142 1.093264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91369 -0.00001 0.00000 0.00199 0.00204 -0.91164 Y1 0.88952 0.00002 0.00000 0.00197 0.00182 0.89134 Z1 -0.23928 0.00005 0.00000 0.00629 0.00534 -0.23394 X2 3.43130 -0.00001 0.00000 0.00742 0.00808 3.43937 Y2 4.25396 -0.00001 0.00000 -0.01203 -0.01326 4.24070 Z2 7.10206 0.00001 0.00000 0.00952 0.00871 7.11076 X3 -4.08751 -0.00002 0.00000 0.00375 0.00379 -4.08373 Y3 -0.68626 0.00001 0.00000 -0.00088 -0.00098 -0.68724 Z3 0.24207 0.00000 0.00000 0.00816 0.00721 0.24928 X4 0.36675 0.00001 0.00000 0.00614 0.00622 0.37297 Y4 -1.73884 -0.00001 0.00000 0.00373 0.00331 -1.73553 Z4 1.57888 0.00001 0.00000 0.00519 0.00382 1.58270 X5 -2.23499 -0.00003 0.00000 -0.00046 -0.00022 -2.23521 Y5 4.08094 0.00000 0.00000 0.00020 -0.00003 4.08091 Z5 0.79689 0.00001 0.00000 0.00455 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-3.87091 Z79 -4.76881 0.00000 0.00000 -0.00115 -0.00228 -4.77109 X80 -4.61528 0.00001 0.00000 0.01961 0.01934 -4.59594 Y80 -3.70455 0.00001 0.00000 -0.00961 -0.00929 -3.71385 Z80 -2.85608 0.00000 0.00000 0.01016 0.00887 -2.84722 X81 -6.17016 -0.00001 0.00000 0.02716 0.02674 -6.14342 Y81 -6.62787 0.00001 0.00000 -0.01481 -0.01438 -6.64225 Z81 -3.33558 -0.00001 0.00000 0.01826 0.01670 -3.31888 X82 -10.67404 -0.00001 0.00000 0.01400 0.01377 -10.66028 Y82 -5.47278 -0.00001 0.00000 -0.00837 -0.00804 -5.48082 Z82 -1.21145 -0.00002 0.00000 -0.00957 -0.01069 -1.22214 X83 -11.95862 -0.00001 0.00000 0.00575 0.00562 -11.95300 Y83 -5.29157 0.00000 0.00000 -0.00101 -0.00084 -5.29242 Z83 0.39816 0.00000 0.00000 -0.01702 -0.01803 0.38013 X84 -11.62809 0.00000 0.00000 0.02220 0.02188 -11.60621 Y84 -4.75303 0.00000 0.00000 -0.01726 -0.01669 -4.76973 Z84 -2.89839 0.00000 0.00000 -0.01790 -0.01887 -2.91727 X85 -10.32278 -0.00001 0.00000 0.01650 0.01618 -10.30660 Y85 -7.48751 0.00001 0.00000 -0.00957 -0.00923 -7.49674 Z85 -1.50472 -0.00001 0.00000 0.00195 0.00055 -1.50417 X86 0.73815 0.00027 0.00000 -0.01601 -0.01643 0.72172 Y86 -0.18775 0.00073 0.00000 0.01581 0.01645 -0.17131 Z86 -6.90379 0.00053 0.00000 0.00530 0.00410 -6.89969 X87 0.41544 0.00028 0.00000 -0.01430 -0.01456 0.40089 Y87 3.20845 -0.00083 0.00000 0.01038 0.01096 3.21941 Z87 -6.35704 0.00015 0.00000 0.00723 0.00648 -6.35056 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.073595 0.001800 NO RMS Displacement 0.018548 0.001200 NO Predicted change in Energy=-5.801714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.488786 0.504322 -0.236021 2 17 0 1.748777 2.475457 3.592388 3 8 0 -2.161124 -0.337661 0.038250 4 8 0 0.194708 -0.833391 0.794485 5 7 0 -1.213751 2.207017 0.227186 6 7 0 1.187281 1.468796 -0.058110 7 6 0 -3.350190 0.165456 -0.086687 8 6 0 -4.476310 -0.698545 -0.286996 9 6 0 -5.721775 -0.109571 -0.372056 10 1 0 -6.590865 -0.735095 -0.531084 11 6 0 -5.936076 1.278498 -0.267163 12 6 0 -4.866443 2.107760 -0.082684 13 1 0 -5.000602 3.181210 -0.002123 14 6 0 -3.561556 1.569018 -0.001997 15 6 0 -2.485774 2.474405 0.207704 16 1 0 -2.776440 3.509854 0.367643 17 6 0 -0.224969 3.273340 0.499501 18 1 0 0.070357 3.169510 1.550984 19 6 0 -0.666825 4.705553 0.226277 20 1 0 -1.482272 4.994843 0.893251 21 1 0 -1.033328 4.787203 -0.804326 22 6 0 0.511958 5.661097 0.440552 23 1 0 0.790765 5.652581 1.500599 24 1 0 0.196941 6.679567 0.202178 25 6 0 1.725235 5.269446 -0.401825 26 1 0 2.556570 5.949996 -0.204547 27 1 0 1.479969 5.364936 -1.466095 28 6 0 2.161077 3.832767 -0.104490 29 1 0 3.008800 3.556303 -0.738330 30 1 0 2.478335 3.756143 0.941363 31 6 0 0.988903 2.895405 -0.346216 32 1 0 0.689933 2.962234 -1.399873 33 6 0 2.294418 1.031960 0.439634 34 1 0 3.137561 1.712385 0.526169 35 6 0 2.517283 -0.314938 0.855988 36 6 0 3.827946 -0.714663 1.165836 37 1 0 4.634615 0.004228 1.077202 38 6 0 4.071185 -2.008776 1.542779 39 6 0 3.003179 -2.915062 1.622183 40 1 0 3.233605 -3.933249 1.907296 41 6 0 1.689670 -2.571396 1.353381 42 6 0 1.438481 -1.221271 0.980951 43 8 0 -0.383746 0.275207 -1.807610 44 1 0 5.076557 -2.340343 1.769572 45 1 0 -6.941319 1.674676 -0.337685 46 6 0 0.709089 0.685899 -3.182145 47 6 0 2.020604 0.778923 -2.715481 48 1 0 2.455050 1.767035 -2.595276 49 6 0 2.861843 -0.338956 -2.419536 50 6 0 2.337334 -1.631260 -2.221312 51 6 0 4.249302 -0.139232 -2.273273 52 6 0 3.179743 -2.686581 -1.919018 53 1 0 1.267475 -1.795943 -2.278973 54 6 0 5.085706 -1.202966 -1.998827 55 1 0 4.656022 0.858772 -2.395079 56 6 0 4.551544 -2.478281 -1.815994 57 1 0 2.767532 -3.673261 -1.746844 58 1 0 6.153028 -1.043630 -1.905146 59 1 0 5.206378 -3.308807 -1.580145 60 6 0 0.545467 -3.588100 1.441774 61 6 0 -4.277440 -2.212716 -0.426863 62 6 0 -0.191886 -3.665137 0.090649 63 1 0 -0.638912 -2.710332 -0.178472 64 1 0 0.496573 -3.971917 -0.703127 65 1 0 -0.992875 -4.408150 0.148467 66 6 0 -0.425132 -3.173264 2.563345 67 1 0 0.091919 -3.162813 3.527798 68 1 0 -0.842501 -2.183999 2.379466 69 1 0 -1.250022 -3.889650 2.626109 70 6 0 1.059866 -4.997233 1.765810 71 1 0 1.557151 -5.041302 2.739008 72 1 0 0.210340 -5.684393 1.799622 73 1 0 1.753287 -5.363945 1.003012 74 6 0 -3.654447 -2.777411 0.862206 75 1 0 -3.519740 -3.859671 0.767640 76 1 0 -2.683805 -2.328310 1.057537 77 1 0 -4.310760 -2.590479 1.718138 78 6 0 -3.362729 -2.504477 -1.632884 79 1 0 -3.833030 -2.159390 -2.558948 80 1 0 -2.395666 -2.014215 -1.529484 81 1 0 -3.194777 -3.582684 -1.718183 82 6 0 -5.604310 -2.945988 -0.664265 83 1 0 -6.299293 -2.816066 0.170564 84 1 0 -6.098397 -2.616051 -1.582868 85 1 0 -5.403898 -4.016201 -0.763207 86 1 0 0.422761 -0.206026 -3.724584 87 1 0 0.230204 1.597466 -3.517018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0912975 0.0745376 0.0543142 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.4331464325 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.3237935995 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000507 -0.000773 -0.000346 Ang= 0.11 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74490867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 4952. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 4143 1158. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 4952. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 4962 4932. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63235843 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000008014 0.000007351 -0.000003759 2 17 -0.000010267 -0.000014250 -0.000005113 3 8 0.000007676 0.000038137 -0.000001329 4 8 -0.000001741 -0.000001943 -0.000012723 5 7 -0.000054429 0.000013941 0.000011885 6 7 0.000016155 -0.000006961 0.000016623 7 6 0.000003723 0.000024990 0.000012632 8 6 -0.000049157 0.000021895 -0.000005327 9 6 0.000039413 -0.000009446 0.000011388 10 1 -0.000004572 -0.000006196 0.000003785 11 6 -0.000004781 -0.000014305 0.000007991 12 6 0.000037770 -0.000004443 0.000016430 13 1 0.000009131 -0.000011928 0.000011423 14 6 -0.000012111 0.000012992 0.000008328 15 6 0.000022898 -0.000007967 0.000008654 16 1 0.000010470 -0.000000745 0.000006016 17 6 -0.000004957 0.000010733 0.000010798 18 1 0.000008332 0.000009228 -0.000004233 19 6 -0.000006971 -0.000001346 -0.000001112 20 1 -0.000000437 -0.000005605 -0.000007828 21 1 0.000003877 -0.000003041 0.000016765 22 6 -0.000002169 0.000001347 0.000005288 23 1 0.000000426 0.000002755 -0.000022099 24 1 0.000004361 -0.000022383 -0.000000580 25 6 0.000005166 -0.000014972 -0.000005574 26 1 0.000000004 -0.000010772 -0.000005625 27 1 0.000002219 -0.000004989 0.000013653 28 6 0.000006242 0.000011692 0.000005937 29 1 -0.000002781 -0.000002078 -0.000000300 30 1 -0.000002071 0.000004256 -0.000010904 31 6 0.000000211 0.000000868 0.000005372 32 1 -0.000003710 0.000000580 0.000001885 33 6 -0.000011711 0.000007786 -0.000019447 34 1 -0.000002826 -0.000004317 0.000006887 35 6 0.000000500 -0.000004602 -0.000011024 36 6 -0.000006928 0.000023964 -0.000011458 37 1 -0.000009317 -0.000005453 0.000004735 38 6 -0.000015479 -0.000029245 0.000010631 39 6 -0.000000261 0.000007956 -0.000003984 40 1 -0.000003158 -0.000009449 -0.000000998 41 6 0.000010801 -0.000015420 -0.000009493 42 6 0.000001920 -0.000002987 -0.000006916 43 8 -0.000019187 -0.000015764 0.000019622 44 1 -0.000014214 -0.000001978 -0.000001079 45 1 0.000037416 -0.000018671 0.000014067 46 6 0.000099419 -0.000055280 0.000052157 47 6 -0.000001588 -0.000035560 -0.000016632 48 1 -0.000016005 -0.000044979 -0.000016515 49 6 0.000031477 0.000070998 0.000009573 50 6 0.000019140 -0.000036664 0.000005198 51 6 -0.000035230 -0.000027139 0.000026505 52 6 0.000026763 0.000055478 -0.000020332 53 1 0.000033861 0.000018087 0.000001347 54 6 -0.000019513 0.000089452 -0.000000422 55 1 0.000016568 0.000057173 0.000011310 56 6 -0.000040211 -0.000030871 -0.000005963 57 1 -0.000006495 -0.000025211 -0.000000638 58 1 -0.000032763 0.000026509 0.000005590 59 1 -0.000025863 0.000029360 -0.000008114 60 6 0.000006160 -0.000008731 -0.000005182 61 6 0.000009293 0.000023166 -0.000001051 62 6 -0.000007971 -0.000005286 -0.000002546 63 1 -0.000000350 -0.000014982 -0.000005432 64 1 -0.000023391 -0.000006389 0.000025741 65 1 0.000006715 0.000010102 -0.000002196 66 6 -0.000005875 -0.000009635 -0.000007192 67 1 -0.000000885 -0.000004981 -0.000013879 68 1 -0.000000546 -0.000017661 0.000003500 69 1 0.000011743 0.000010347 -0.000005090 70 6 0.000003205 -0.000010856 -0.000008417 71 1 0.000000426 -0.000002648 -0.000018774 72 1 0.000018180 0.000017447 -0.000006377 73 1 -0.000007941 0.000003469 0.000013574 74 6 -0.000025961 -0.000002369 0.000010576 75 1 -0.000005144 0.000000629 -0.000002667 76 1 -0.000004238 -0.000017875 0.000002308 77 1 0.000008848 -0.000012974 -0.000014542 78 6 -0.000016242 -0.000001192 -0.000013156 79 1 0.000004017 0.000004246 0.000000884 80 1 0.000022498 0.000019051 0.000001206 81 1 -0.000012558 0.000018563 0.000000091 82 6 -0.000022571 -0.000018968 -0.000005985 83 1 -0.000002079 -0.000005486 -0.000000408 84 1 0.000000685 0.000001583 -0.000005890 85 1 -0.000015359 0.000006933 -0.000003554 86 1 -0.000037337 -0.000055472 -0.000112576 87 1 0.000053628 0.000039400 0.000054081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112576 RMS 0.000020886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20477 0.00004 0.00020 0.00024 0.00035 Eigenvalues --- 0.00052 0.00071 0.00083 0.00090 0.00094 Eigenvalues --- 0.00109 0.00115 0.00127 0.00155 0.00165 Eigenvalues --- 0.00175 0.00189 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00401 0.00454 Eigenvalues --- 0.00505 0.00525 0.00534 0.00551 0.00572 Eigenvalues --- 0.00636 0.00682 0.00772 0.00804 0.00844 Eigenvalues --- 0.00875 0.00989 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01325 0.01357 0.01494 Eigenvalues --- 0.01550 0.01671 0.01703 0.01841 0.01937 Eigenvalues --- 0.02002 0.02038 0.02162 0.02175 0.02434 Eigenvalues --- 0.02489 0.02737 0.02850 0.02974 0.03239 Eigenvalues --- 0.03433 0.03580 0.03638 0.03772 0.03875 Eigenvalues --- 0.04309 0.04550 0.04575 0.04690 0.04869 Eigenvalues --- 0.04906 0.04980 0.05049 0.05321 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05526 0.05541 Eigenvalues --- 0.05602 0.05667 0.05714 0.05747 0.05795 Eigenvalues --- 0.05832 0.05963 0.05968 0.05983 0.06306 Eigenvalues --- 0.06350 0.06531 0.06633 0.06692 0.06755 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07387 Eigenvalues --- 0.07464 0.07653 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08948 0.09064 0.09488 0.09641 Eigenvalues --- 0.09775 0.09911 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12056 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12880 0.13176 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17269 0.17896 0.18115 0.18192 0.18345 Eigenvalues --- 0.18399 0.18434 0.19516 0.19530 0.19715 Eigenvalues --- 0.20073 0.20401 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23340 0.23882 Eigenvalues --- 0.24377 0.24834 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32389 0.32748 0.36467 0.37830 Eigenvalues --- 0.40174 0.41511 0.41735 0.42410 0.42541 Eigenvalues --- 0.43462 0.45778 0.46632 0.47758 0.48571 Eigenvalues --- 0.49863 0.50288 0.52321 0.55379 0.58857 Eigenvalues --- 0.61163 0.61766 0.62785 0.63688 0.64097 Eigenvalues --- 0.64735 0.66814 0.67894 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71674 0.72811 Eigenvalues --- 0.73076 0.75447 0.76414 0.77111 0.78221 Eigenvalues --- 0.78977 0.79656 0.81116 0.81476 0.81620 Eigenvalues --- 0.81668 0.81786 0.82009 0.82397 0.83253 Eigenvalues --- 0.83815 0.84387 0.85007 0.85992 0.86484 Eigenvalues --- 0.87471 0.87567 0.87660 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10115 1.10454 Eigenvalues --- 1.14052 1.18813 1.20530 1.23326 1.28701 Eigenvalues --- 1.30148 1.30620 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56014 -0.55254 0.43672 -0.30324 -0.14264 Y46 Y43 Z3 Y47 Z86 1 0.13762 -0.10944 0.07608 0.07159 0.05530 RFO step: Lambda0=1.366146113D-09 Lambda=-2.17156492D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 TrRot= -0.000027 0.000294 0.001512 -1.353244 -0.000136 1.353283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91164 0.00001 0.00000 -0.00271 -0.00276 -0.91440 Y1 0.89134 0.00001 0.00000 -0.00252 -0.00230 0.88904 Z1 -0.23394 0.00000 0.00000 -0.00315 -0.00178 -0.23573 X2 3.43937 -0.00001 0.00000 -0.00474 -0.00514 3.43423 Y2 4.24070 -0.00001 0.00000 0.01450 0.01587 4.25657 Z2 7.11076 -0.00001 0.00000 -0.00952 -0.00848 7.10229 X3 -4.08373 0.00001 0.00000 -0.00419 -0.00420 -4.08793 Y3 -0.68724 0.00004 0.00000 0.00000 0.00017 -0.68707 Z3 0.24928 0.00000 0.00000 -0.00320 -0.00172 0.24757 X4 0.37297 0.00000 0.00000 -0.00533 -0.00533 0.36764 Y4 -1.73553 0.00000 0.00000 -0.00294 -0.00242 -1.73795 Z4 1.58270 -0.00001 0.00000 -0.00163 0.00012 1.58283 X5 -2.23521 -0.00005 0.00000 0.00091 0.00070 -2.23451 Y5 4.08091 0.00001 0.00000 -0.00072 -0.00041 4.08050 Z5 0.80097 0.00001 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-0.02516 -7.36186 Y79 -3.87091 0.00000 0.00000 0.03048 0.02985 -3.84105 Z79 -4.77109 0.00000 0.00000 -0.00203 -0.00022 -4.77132 X80 -4.59594 0.00002 0.00000 -0.01823 -0.01803 -4.61397 Y80 -3.71385 0.00002 0.00000 0.01261 0.01234 -3.70150 Z80 -2.84722 0.00000 0.00000 -0.01088 -0.00901 -2.85623 X81 -6.14342 -0.00001 0.00000 -0.02603 -0.02570 -6.16912 Y81 -6.64225 0.00002 0.00000 0.01884 0.01845 -6.62380 Z81 -3.31888 0.00000 0.00000 -0.02426 -0.02205 -3.34093 X82 -10.66028 -0.00002 0.00000 -0.01458 -0.01436 -10.67464 Y82 -5.48082 -0.00002 0.00000 0.01081 0.01053 -5.47029 Z82 -1.22214 -0.00001 0.00000 0.00106 0.00298 -1.21916 X83 -11.95300 0.00000 0.00000 -0.00758 -0.00742 -11.96042 Y83 -5.29242 -0.00001 0.00000 0.00102 0.00090 -5.29152 Z83 0.38013 0.00000 0.00000 0.00777 0.00963 0.38977 X84 -11.60621 0.00000 0.00000 -0.02125 -0.02101 -11.62722 Y84 -4.76973 0.00000 0.00000 0.02286 0.02232 -4.74741 Z84 -2.91727 -0.00001 0.00000 0.00993 0.01173 -2.90553 X85 -10.30660 -0.00002 0.00000 -0.01744 -0.01714 -10.32374 Y85 -7.49674 0.00001 0.00000 0.01249 0.01219 -7.48455 Z85 -1.50417 0.00000 0.00000 -0.01379 -0.01158 -1.51575 X86 0.72172 -0.00004 0.00000 0.01504 0.01523 0.73695 Y86 -0.17131 -0.00006 0.00000 -0.03041 -0.03100 -0.20231 Z86 -6.89969 -0.00011 0.00000 0.00825 0.00981 -6.88989 X87 0.40089 0.00005 0.00000 0.00329 0.00333 0.40422 Y87 3.21941 0.00004 0.00000 -0.02905 -0.02959 3.18982 Z87 -6.35056 0.00005 0.00000 -0.01654 -0.01544 -6.36600 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.074236 0.001800 NO RMS Displacement 0.018539 0.001200 NO Predicted change in Energy=-9.682648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489362 0.503331 -0.238227 2 17 0 1.743542 2.478095 3.591143 3 8 0 -2.163540 -0.336221 0.032963 4 8 0 0.190283 -0.836047 0.792795 5 7 0 -1.211681 2.207204 0.226321 6 7 0 1.187918 1.465131 -0.056772 7 6 0 -3.352386 0.168872 -0.084702 8 6 0 -4.480555 -0.692567 -0.284993 9 6 0 -5.725717 -0.101661 -0.359461 10 1 0 -6.596388 -0.725229 -0.517469 11 6 0 -5.937882 1.285963 -0.244875 12 6 0 -4.866226 2.112938 -0.062219 13 1 0 -4.998534 3.186095 0.024843 14 6 0 -3.561584 1.572211 0.008172 15 6 0 -2.483617 2.475574 0.214360 16 1 0 -2.772440 3.510915 0.378244 17 6 0 -0.221691 3.273524 0.495220 18 1 0 0.072986 3.173754 1.547264 19 6 0 -0.661704 4.705073 0.215060 20 1 0 -1.476881 4.998956 0.880260 21 1 0 -1.027909 4.781872 -0.816001 22 6 0 0.518014 5.660450 0.425065 23 1 0 0.795997 5.657246 1.485334 24 1 0 0.204149 6.677945 0.181144 25 6 0 1.731705 5.263417 -0.414163 26 1 0 2.563628 5.943912 -0.219243 27 1 0 1.487732 5.354058 -1.479139 28 6 0 2.165336 3.827628 -0.109537 29 1 0 3.013424 3.546922 -0.741029 30 1 0 2.481298 3.755480 0.937009 31 6 0 0.991917 2.891202 -0.348573 32 1 0 0.693400 2.955542 -1.402493 33 6 0 2.292168 1.028611 0.447493 34 1 0 3.134985 1.708897 0.537928 35 6 0 2.512608 -0.318293 0.865075 36 6 0 3.821514 -0.718385 1.181597 37 1 0 4.628529 0.000838 1.099036 38 6 0 4.062855 -2.013361 1.556896 39 6 0 2.994871 -2.920451 1.626511 40 1 0 3.224081 -3.939558 1.909312 41 6 0 1.682919 -2.576565 1.350554 42 6 0 1.433232 -1.224967 0.982447 43 8 0 -0.381004 0.273835 -1.809598 44 1 0 5.066908 -2.345165 1.789073 45 1 0 -6.943049 1.683595 -0.307080 46 6 0 0.717896 0.676492 -3.181484 47 6 0 2.027493 0.775318 -2.710808 48 1 0 2.458229 1.765187 -2.592563 49 6 0 2.872295 -0.338241 -2.409249 50 6 0 2.353332 -1.632929 -2.212223 51 6 0 4.258069 -0.131527 -2.256785 52 6 0 3.199581 -2.683940 -1.905767 53 1 0 1.284585 -1.802985 -2.274466 54 6 0 5.098454 -1.190832 -1.977590 55 1 0 4.660333 0.868446 -2.377465 56 6 0 4.569814 -2.468728 -1.796559 57 1 0 2.791493 -3.672556 -1.734759 58 1 0 6.164485 -1.026045 -1.878910 59 1 0 5.227698 -3.295812 -1.557169 60 6 0 0.538958 -3.594454 1.427321 61 6 0 -4.284637 -2.206082 -0.435643 62 6 0 -0.193861 -3.662269 0.073161 63 1 0 -0.640606 -2.705931 -0.190999 64 1 0 0.497506 -3.963232 -0.720322 65 1 0 -0.994530 -4.406177 0.123118 66 6 0 -0.435383 -3.188269 2.548711 67 1 0 0.078362 -3.185756 3.514961 68 1 0 -0.851632 -2.197345 2.371361 69 1 0 -1.260861 -3.904653 2.602909 70 6 0 1.053155 -5.005689 1.742454 71 1 0 1.545663 -5.057344 2.717671 72 1 0 0.204195 -5.693918 1.766446 73 1 0 1.750765 -5.365313 0.980109 74 6 0 -3.659223 -2.780595 0.847809 75 1 0 -3.526800 -3.862441 0.745604 76 1 0 -2.687166 -2.334762 1.043393 77 1 0 -4.312671 -2.598214 1.706881 78 6 0 -3.373504 -2.491481 -1.645867 79 1 0 -3.844838 -2.138271 -2.568322 80 1 0 -2.404776 -2.004785 -1.541023 81 1 0 -3.208964 -3.569501 -1.739455 82 6 0 -5.613467 -2.935390 -0.674544 83 1 0 -6.305753 -2.810633 0.163293 84 1 0 -6.109711 -2.597701 -1.589148 85 1 0 -5.415204 -4.005150 -0.782077 86 1 0 0.435738 -0.219027 -3.719406 87 1 0 0.238302 1.584509 -3.523703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914122 0.0744916 0.0542534 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.1123459955 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.0029742289 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000348 0.000675 0.000378 Ang= -0.10 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74341452. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1379 280. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 4624 402. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63236760 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000006854 -0.000001334 -0.000003248 2 17 -0.000006501 -0.000012563 0.000000344 3 8 0.000031398 0.000018739 0.000002187 4 8 -0.000009878 -0.000002457 -0.000012388 5 7 -0.000019962 0.000004699 0.000012322 6 7 0.000001241 0.000000645 0.000012756 7 6 -0.000004104 0.000019365 0.000006752 8 6 -0.000018882 0.000008358 -0.000003322 9 6 0.000012379 -0.000004043 0.000004490 10 1 -0.000006358 -0.000003979 -0.000000401 11 6 -0.000003103 -0.000004509 0.000004367 12 6 0.000011631 0.000001928 0.000009754 13 1 0.000001841 -0.000001975 0.000007379 14 6 -0.000000727 0.000007760 0.000006717 15 6 0.000002490 -0.000003863 0.000007096 16 1 0.000003222 0.000002015 0.000005946 17 6 -0.000001980 0.000005748 0.000009414 18 1 0.000006139 0.000005128 0.000003986 19 6 -0.000003958 -0.000000604 0.000004125 20 1 -0.000001500 -0.000001624 0.000000334 21 1 0.000000677 -0.000000767 0.000008231 22 6 -0.000001612 0.000001647 0.000005560 23 1 0.000001658 0.000001675 -0.000004890 24 1 0.000001740 -0.000008406 0.000002103 25 6 0.000003008 -0.000007940 0.000000992 26 1 0.000001392 -0.000004135 -0.000000399 27 1 0.000000156 -0.000001344 0.000005917 28 6 0.000002260 0.000007117 0.000004873 29 1 0.000000505 -0.000002535 -0.000000965 30 1 0.000000639 0.000001468 0.000001426 31 6 -0.000000637 0.000000770 0.000004231 32 1 -0.000004325 0.000001416 0.000002713 33 6 -0.000001810 0.000002470 -0.000005758 34 1 0.000002134 -0.000004052 -0.000002867 35 6 0.000001193 -0.000002470 -0.000009070 36 6 -0.000001912 0.000015440 -0.000007949 37 1 -0.000002485 -0.000001889 -0.000003608 38 6 -0.000007066 -0.000016874 0.000006986 39 6 0.000000616 0.000002071 -0.000004878 40 1 -0.000002068 -0.000006266 -0.000002347 41 6 0.000004159 -0.000007901 -0.000009005 42 6 0.000003261 -0.000004933 -0.000007531 43 8 -0.000019576 -0.000018488 0.000040772 44 1 -0.000006559 -0.000001852 -0.000003399 45 1 0.000009754 -0.000005098 0.000006191 46 6 0.000213872 -0.000082347 0.000190164 47 6 0.000013526 -0.000033401 0.000013719 48 1 -0.000006653 -0.000003193 -0.000011899 49 6 0.000031617 0.000046846 0.000003813 50 6 0.000023430 -0.000041354 0.000012571 51 6 -0.000025428 -0.000027539 0.000021539 52 6 0.000013284 0.000044194 -0.000016019 53 1 0.000013558 0.000016700 -0.000000070 54 6 -0.000017088 0.000077057 0.000000007 55 1 0.000017717 0.000048918 0.000008830 56 6 -0.000032127 -0.000030534 -0.000008449 57 1 -0.000010873 -0.000018801 -0.000003772 58 1 -0.000023159 0.000020258 0.000002757 59 1 -0.000023623 0.000022419 -0.000010893 60 6 0.000004551 -0.000006375 -0.000003805 61 6 0.000006145 0.000014688 -0.000002302 62 6 -0.000005995 -0.000005804 -0.000005243 63 1 0.000000578 -0.000010178 -0.000004070 64 1 -0.000018345 -0.000003423 0.000018303 65 1 0.000000696 0.000003452 0.000000200 66 6 -0.000003064 -0.000004917 -0.000003971 67 1 0.000001332 -0.000001098 -0.000005729 68 1 -0.000000096 -0.000006972 0.000000522 69 1 0.000005193 0.000004621 -0.000001731 70 6 0.000001332 -0.000004738 -0.000005842 71 1 0.000002172 -0.000001191 -0.000005680 72 1 0.000006309 0.000006300 -0.000001735 73 1 -0.000002942 0.000000523 0.000005815 74 6 -0.000012374 0.000002466 0.000010479 75 1 0.000000660 -0.000007877 -0.000003661 76 1 -0.000003489 -0.000010440 0.000002304 77 1 0.000004013 -0.000007326 -0.000006649 78 6 -0.000006886 0.000002587 -0.000007159 79 1 0.000000405 0.000006647 -0.000008076 80 1 0.000017213 0.000013904 0.000001658 81 1 -0.000004584 0.000002441 -0.000002145 82 6 -0.000008275 -0.000010948 -0.000004046 83 1 -0.000003385 -0.000002538 0.000003464 84 1 -0.000002997 0.000007674 -0.000012875 85 1 -0.000006319 -0.000005183 -0.000004495 86 1 -0.000114410 -0.000258224 -0.000265082 87 1 -0.000030835 0.000266143 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266143 RMS 0.000036545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20477 -0.00014 0.00009 0.00023 0.00034 Eigenvalues --- 0.00052 0.00072 0.00083 0.00090 0.00096 Eigenvalues --- 0.00109 0.00116 0.00132 0.00155 0.00165 Eigenvalues --- 0.00176 0.00190 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00401 0.00454 Eigenvalues --- 0.00505 0.00525 0.00533 0.00551 0.00572 Eigenvalues --- 0.00635 0.00682 0.00773 0.00804 0.00846 Eigenvalues --- 0.00877 0.00989 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01326 0.01357 0.01494 Eigenvalues --- 0.01551 0.01674 0.01704 0.01844 0.01937 Eigenvalues --- 0.02004 0.02039 0.02162 0.02176 0.02437 Eigenvalues --- 0.02489 0.02744 0.02857 0.02974 0.03239 Eigenvalues --- 0.03434 0.03580 0.03638 0.03774 0.03875 Eigenvalues --- 0.04311 0.04551 0.04578 0.04690 0.04870 Eigenvalues --- 0.04906 0.04979 0.05049 0.05321 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05527 0.05541 Eigenvalues --- 0.05602 0.05667 0.05714 0.05748 0.05795 Eigenvalues --- 0.05832 0.05963 0.05969 0.05984 0.06306 Eigenvalues --- 0.06350 0.06531 0.06633 0.06692 0.06755 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07388 Eigenvalues --- 0.07465 0.07654 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08948 0.09064 0.09489 0.09641 Eigenvalues --- 0.09775 0.09911 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12881 0.13177 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17269 0.17896 0.18116 0.18192 0.18346 Eigenvalues --- 0.18399 0.18434 0.19520 0.19536 0.19715 Eigenvalues --- 0.20073 0.20402 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23341 0.23881 Eigenvalues --- 0.24377 0.24834 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32403 0.32748 0.36467 0.37830 Eigenvalues --- 0.40174 0.41514 0.41734 0.42410 0.42540 Eigenvalues --- 0.43463 0.45779 0.46632 0.47758 0.48576 Eigenvalues --- 0.49864 0.50292 0.52322 0.55380 0.58857 Eigenvalues --- 0.61164 0.61765 0.62786 0.63688 0.64098 Eigenvalues --- 0.64744 0.66814 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75447 0.76414 0.77111 0.78221 Eigenvalues --- 0.78977 0.79657 0.81114 0.81476 0.81619 Eigenvalues --- 0.81669 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83815 0.84387 0.85007 0.85993 0.86485 Eigenvalues --- 0.87470 0.87566 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10115 1.10454 Eigenvalues --- 1.14054 1.18817 1.20530 1.23327 1.28701 Eigenvalues --- 1.30147 1.30621 1.31162 1.35731 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56014 -0.55255 0.43674 -0.30324 -0.14265 Y46 Y43 Z3 Y47 Z86 1 0.13751 -0.10946 0.07608 0.07154 0.05534 RFO step: Lambda0=4.504979723D-10 Lambda=-1.42353884D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 TrRot= 0.000282 -0.000535 0.000551 -0.129294 0.000289 0.129278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91440 0.00001 0.00000 -0.00233 -0.00210 -0.91650 Y1 0.88904 0.00000 0.00000 -0.00358 -0.00409 0.88495 Z1 -0.23573 0.00000 0.00000 0.00167 0.00252 -0.23321 X2 3.43423 -0.00001 0.00000 0.01758 0.01997 3.45419 Y2 4.25657 -0.00001 0.00000 -0.00287 -0.00372 4.25285 Z2 7.10229 0.00000 0.00000 -0.00759 -0.00787 7.09441 X3 -4.08793 0.00003 0.00000 -0.00054 -0.00019 -4.08812 Y3 -0.68707 0.00002 0.00000 -0.00282 -0.00330 -0.69036 Z3 0.24757 0.00000 0.00000 0.01006 0.01176 0.25933 X4 0.36764 -0.00001 0.00000 0.00197 0.00267 0.37031 Y4 -1.73795 0.00000 0.00000 -0.00104 -0.00164 -1.73959 Z4 1.58283 -0.00001 0.00000 0.00024 0.00062 1.58345 X5 -2.23451 -0.00002 0.00000 0.00132 0.00190 -2.23260 Y5 4.08050 0.00000 0.00000 -0.00435 -0.00488 4.07561 Z5 0.80026 0.00001 0.00000 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-3.84105 0.00001 0.00000 0.04835 0.04811 -3.79294 Z79 -4.77132 -0.00001 0.00000 -0.02357 -0.02106 -4.79238 X80 -4.61397 0.00002 0.00000 0.01575 0.01516 -4.59881 Y80 -3.70150 0.00001 0.00000 0.02287 0.02252 -3.67899 Z80 -2.85623 0.00000 0.00000 -0.00616 -0.00443 -2.86066 X81 -6.16912 0.00000 0.00000 0.01311 0.01232 -6.15680 Y81 -6.62380 0.00000 0.00000 0.03069 0.03038 -6.59342 Z81 -3.34093 0.00000 0.00000 -0.04663 -0.04456 -3.38549 X82 -10.67464 -0.00001 0.00000 0.00459 0.00442 -10.67022 Y82 -5.47029 -0.00001 0.00000 0.01197 0.01165 -5.45864 Z82 -1.21916 0.00000 0.00000 -0.05970 -0.05630 -1.27546 X83 -11.96042 0.00000 0.00000 -0.00389 -0.00360 -11.96402 Y83 -5.29152 0.00000 0.00000 -0.00644 -0.00680 -5.29831 Z83 0.38977 0.00000 0.00000 -0.06445 -0.06068 0.32909 X84 -11.62722 0.00000 0.00000 0.01389 0.01325 -11.61398 Y84 -4.74741 0.00001 0.00000 0.03230 0.03206 -4.71534 Z84 -2.90553 -0.00001 0.00000 -0.05631 -0.05261 -2.95814 X85 -10.32374 -0.00001 0.00000 0.00541 0.00511 -10.31863 Y85 -7.48455 -0.00001 0.00000 0.01524 0.01493 -7.46962 Z85 -1.51575 0.00000 0.00000 -0.08137 -0.07814 -1.59389 X86 0.73695 -0.00011 0.00000 -0.01736 -0.01905 0.71790 Y86 -0.20231 -0.00026 0.00000 -0.02573 -0.02602 -0.22832 Z86 -6.88989 -0.00027 0.00000 -0.00529 -0.00495 -6.89484 X87 0.40422 -0.00003 0.00000 -0.01624 -0.01773 0.38649 Y87 3.18982 0.00027 0.00000 -0.01833 -0.01863 3.17119 Z87 -6.36600 0.00000 0.00000 -0.01068 -0.01013 -6.37613 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.078141 0.001800 NO RMS Displacement 0.018530 0.001200 NO Predicted change in Energy=-1.466096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.490840 0.501586 -0.237610 2 17 0 1.753401 2.478618 3.585513 3 8 0 -2.164037 -0.337291 0.038789 4 8 0 0.191352 -0.835918 0.793146 5 7 0 -1.211265 2.205521 0.231887 6 7 0 1.187095 1.463662 -0.061963 7 6 0 -3.352800 0.168441 -0.077969 8 6 0 -4.480368 -0.691777 -0.285979 9 6 0 -5.725871 -0.100810 -0.355161 10 1 0 -6.596290 -0.723423 -0.518404 11 6 0 -5.938527 1.285782 -0.229019 12 6 0 -4.866941 2.111956 -0.041863 13 1 0 -4.999529 3.184513 0.052387 14 6 0 -3.562082 1.571176 0.023020 15 6 0 -2.483289 2.473790 0.228514 16 1 0 -2.771415 3.508434 0.398184 17 6 0 -0.219790 3.271500 0.497064 18 1 0 0.080313 3.170709 1.547510 19 6 0 -0.661213 4.703365 0.220553 20 1 0 -1.472459 4.996852 0.890756 21 1 0 -1.033462 4.781091 -0.808294 22 6 0 0.519771 5.658533 0.424503 23 1 0 0.803791 5.654636 1.483195 24 1 0 0.204581 6.676204 0.183042 25 6 0 1.728717 5.261924 -0.421797 26 1 0 2.561701 5.942417 -0.231400 27 1 0 1.478675 5.352856 -1.485358 28 6 0 2.164116 3.826111 -0.119907 29 1 0 3.009055 3.545626 -0.755724 30 1 0 2.485393 3.753867 0.925054 31 6 0 0.989608 2.889591 -0.353209 32 1 0 0.685827 2.953692 -1.405655 33 6 0 2.293050 1.027423 0.438648 34 1 0 3.136738 1.707290 0.524290 35 6 0 2.514089 -0.318607 0.858849 36 6 0 3.823430 -0.718485 1.173734 37 1 0 4.630886 -0.000374 1.085882 38 6 0 4.064518 -2.011966 1.554434 39 6 0 2.995863 -2.917757 1.631652 40 1 0 3.224845 -3.935550 1.919404 41 6 0 1.683550 -2.573944 1.357418 42 6 0 1.434435 -1.224091 0.982628 43 8 0 -0.386551 0.268998 -1.809069 44 1 0 5.068883 -2.343572 1.785528 45 1 0 -6.943908 1.683501 -0.287186 46 6 0 0.709008 0.664232 -3.185619 47 6 0 2.019271 0.767983 -2.717619 48 1 0 2.447011 1.759882 -2.604829 49 6 0 2.868183 -0.341309 -2.413326 50 6 0 2.353814 -1.636978 -2.210299 51 6 0 4.253399 -0.129075 -2.264598 52 6 0 3.204178 -2.684284 -1.902855 53 1 0 1.285378 -1.810218 -2.269185 54 6 0 5.097863 -1.184736 -1.984341 55 1 0 4.651975 0.872090 -2.389312 56 6 0 4.573919 -2.464069 -1.798419 57 1 0 2.799664 -3.673747 -1.727612 58 1 0 6.163520 -1.015986 -1.888991 59 1 0 5.235204 -3.288321 -1.558828 60 6 0 0.538281 -3.589798 1.441984 61 6 0 -4.283350 -2.203821 -0.450421 62 6 0 -0.191076 -3.669651 0.086527 63 1 0 -0.636105 -2.715221 -0.187741 64 1 0 0.502015 -3.978823 -0.702246 65 1 0 -0.992796 -4.412081 0.141392 66 6 0 -0.439233 -3.171925 2.556502 67 1 0 0.072210 -3.157069 3.523942 68 1 0 -0.856894 -2.183918 2.366120 69 1 0 -1.263346 -3.889382 2.617240 70 6 0 1.050376 -4.998305 1.772504 71 1 0 1.542121 -5.039902 2.748665 72 1 0 0.200535 -5.685191 1.803207 73 1 0 1.748084 -5.367203 1.014661 74 6 0 -3.664825 -2.790821 0.830816 75 1 0 -3.531600 -3.871677 0.718617 76 1 0 -2.693891 -2.346852 1.036334 77 1 0 -4.323033 -2.617107 1.688064 78 6 0 -3.365743 -2.477714 -1.658580 79 1 0 -3.831428 -2.114296 -2.580047 80 1 0 -2.396948 -1.993356 -1.543389 81 1 0 -3.202279 -3.555037 -1.762466 82 6 0 -5.610899 -2.930751 -0.703879 83 1 0 -6.307369 -2.815497 0.131913 84 1 0 -6.102568 -2.582655 -1.617166 85 1 0 -5.412054 -3.999329 -0.822446 86 1 0 0.425753 -0.234416 -3.721882 87 1 0 0.228872 1.572999 -3.530053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914401 0.0744402 0.0542838 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.0198591087 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.9105362260 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 -0.000245 -0.000003 Ang= 0.04 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 75060012. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 4655 380. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 4644 414. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63236357 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000001795 0.000022830 -0.000029269 2 17 -0.000009671 -0.000012150 -0.000000033 3 8 -0.000023183 0.000010887 -0.000002593 4 8 0.000020881 0.000014435 -0.000006291 5 7 -0.000037733 0.000000178 -0.000010968 6 7 0.000007016 -0.000014124 -0.000004108 7 6 0.000003839 0.000001613 0.000000029 8 6 -0.000019568 -0.000007021 -0.000005874 9 6 0.000008137 0.000025179 0.000007966 10 1 -0.000000065 0.000004381 0.000004705 11 6 0.000003476 -0.000041934 -0.000001556 12 6 0.000010241 -0.000002831 0.000004461 13 1 0.000007106 -0.000030803 -0.000002218 14 6 0.000002929 -0.000017539 -0.000003503 15 6 0.000039467 -0.000006139 -0.000000961 16 1 0.000014167 -0.000018246 -0.000006030 17 6 0.000001193 -0.000004754 0.000002224 18 1 0.000005461 0.000004232 -0.000010764 19 6 -0.000003585 -0.000000625 -0.000001548 20 1 0.000013595 -0.000006461 -0.000014668 21 1 0.000006981 -0.000004037 0.000013401 22 6 0.000006072 -0.000004728 0.000007508 23 1 -0.000006113 0.000000163 -0.000018624 24 1 0.000002869 -0.000007522 -0.000001952 25 6 -0.000005406 0.000001844 0.000003718 26 1 -0.000006909 -0.000004663 0.000000252 27 1 0.000006274 -0.000004889 0.000015917 28 6 0.000003275 -0.000002233 0.000012257 29 1 -0.000007696 -0.000001215 0.000006200 30 1 -0.000006944 0.000001231 -0.000013940 31 6 -0.000002909 0.000002176 0.000006801 32 1 0.000008102 -0.000000669 -0.000001104 33 6 -0.000004694 -0.000002970 -0.000003435 34 1 -0.000010247 -0.000000794 0.000016028 35 6 -0.000009121 -0.000009090 0.000013649 36 6 0.000000231 -0.000015730 0.000003721 37 1 -0.000011615 -0.000011394 0.000018474 38 6 -0.000011618 -0.000005502 -0.000007499 39 6 0.000007006 0.000002072 0.000000302 40 1 -0.000001897 0.000002849 -0.000004782 41 6 0.000002155 -0.000002828 0.000002995 42 6 0.000002271 0.000001665 0.000002550 43 8 0.000018063 0.000032075 -0.000048165 44 1 -0.000003130 -0.000003833 -0.000000410 45 1 0.000010943 -0.000013274 0.000004998 46 6 -0.000543828 0.000139570 -0.000595266 47 6 -0.000068071 0.000030457 -0.000074869 48 1 -0.000006830 -0.000071235 0.000024444 49 6 -0.000045227 -0.000066978 0.000004004 50 6 -0.000016528 0.000081454 -0.000033503 51 6 0.000057110 0.000023233 -0.000008636 52 6 -0.000038960 -0.000023610 -0.000014078 53 1 0.000016075 -0.000011782 -0.000012153 54 6 -0.000016669 -0.000079733 -0.000000512 55 1 -0.000031165 -0.000072012 0.000009722 56 6 0.000062531 0.000069829 0.000003058 57 1 0.000026285 0.000049092 -0.000005671 58 1 0.000021687 -0.000009970 0.000015293 59 1 0.000012810 0.000014504 0.000009745 60 6 -0.000011941 -0.000001989 -0.000002319 61 6 0.000002909 0.000008635 0.000000584 62 6 0.000006464 0.000012444 0.000009667 63 1 0.000006162 -0.000022928 0.000010315 64 1 0.000005517 -0.000000511 -0.000001003 65 1 0.000002625 0.000002920 -0.000001075 66 6 0.000009172 0.000016925 -0.000005830 67 1 -0.000015984 -0.000001753 -0.000044430 68 1 0.000017417 -0.000075158 0.000016418 69 1 0.000006509 0.000007937 0.000000306 70 6 0.000007691 0.000009400 -0.000008429 71 1 -0.000011782 0.000002384 -0.000037897 72 1 0.000008106 0.000014537 -0.000004336 73 1 -0.000020453 0.000010318 0.000021855 74 6 0.000002764 -0.000018598 -0.000020594 75 1 -0.000002876 0.000051452 0.000009664 76 1 -0.000014947 -0.000030581 -0.000002809 77 1 0.000008699 -0.000000909 -0.000025206 78 6 0.000002356 -0.000015074 -0.000007302 79 1 0.000010543 -0.000018016 0.000042835 80 1 -0.000025786 -0.000025443 -0.000010479 81 1 -0.000004000 0.000054235 0.000005710 82 6 -0.000018670 -0.000000775 -0.000005024 83 1 0.000012847 -0.000001265 -0.000028574 84 1 0.000012165 -0.000023492 0.000038981 85 1 -0.000002456 0.000058865 0.000011324 86 1 0.000290332 0.000814678 0.000606232 87 1 0.000255956 -0.000770874 0.000161979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814678 RMS 0.000099581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20477 -0.00003 0.00011 0.00022 0.00034 Eigenvalues --- 0.00052 0.00075 0.00084 0.00089 0.00096 Eigenvalues --- 0.00109 0.00116 0.00132 0.00155 0.00165 Eigenvalues --- 0.00176 0.00189 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00401 0.00454 Eigenvalues --- 0.00505 0.00525 0.00533 0.00551 0.00572 Eigenvalues --- 0.00635 0.00682 0.00773 0.00804 0.00846 Eigenvalues --- 0.00877 0.00989 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01326 0.01357 0.01494 Eigenvalues --- 0.01551 0.01674 0.01704 0.01844 0.01937 Eigenvalues --- 0.02003 0.02039 0.02162 0.02176 0.02437 Eigenvalues --- 0.02489 0.02744 0.02858 0.02974 0.03240 Eigenvalues --- 0.03434 0.03580 0.03638 0.03774 0.03875 Eigenvalues --- 0.04311 0.04551 0.04579 0.04690 0.04870 Eigenvalues --- 0.04906 0.04980 0.05049 0.05321 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05527 0.05541 Eigenvalues --- 0.05602 0.05667 0.05714 0.05749 0.05795 Eigenvalues --- 0.05832 0.05963 0.05968 0.05985 0.06306 Eigenvalues --- 0.06350 0.06531 0.06633 0.06692 0.06755 Eigenvalues --- 0.06884 0.06908 0.07133 0.07173 0.07388 Eigenvalues --- 0.07465 0.07654 0.07754 0.07972 0.08256 Eigenvalues --- 0.08457 0.08948 0.09064 0.09489 0.09641 Eigenvalues --- 0.09775 0.09911 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12880 0.13177 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17269 0.17896 0.18116 0.18192 0.18345 Eigenvalues --- 0.18399 0.18435 0.19521 0.19536 0.19714 Eigenvalues --- 0.20073 0.20402 0.20624 0.21371 0.21775 Eigenvalues --- 0.22367 0.22879 0.23143 0.23341 0.23881 Eigenvalues --- 0.24377 0.24834 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32405 0.32748 0.36468 0.37829 Eigenvalues --- 0.40174 0.41513 0.41734 0.42410 0.42541 Eigenvalues --- 0.43463 0.45779 0.46632 0.47758 0.48575 Eigenvalues --- 0.49864 0.50293 0.52322 0.55379 0.58857 Eigenvalues --- 0.61164 0.61765 0.62786 0.63691 0.64098 Eigenvalues --- 0.64748 0.66815 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71674 0.72812 Eigenvalues --- 0.73076 0.75446 0.76415 0.77111 0.78221 Eigenvalues --- 0.78976 0.79657 0.81114 0.81476 0.81619 Eigenvalues --- 0.81670 0.81785 0.82010 0.82397 0.83252 Eigenvalues --- 0.83816 0.84387 0.85007 0.85991 0.86485 Eigenvalues --- 0.87470 0.87567 0.87661 0.87927 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10454 Eigenvalues --- 1.14054 1.18817 1.20530 1.23326 1.28701 Eigenvalues --- 1.30148 1.30621 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56014 -0.55255 0.43674 -0.30325 -0.14265 Y46 Y43 Z3 Y47 Z86 1 0.13752 -0.10947 0.07609 0.07152 0.05532 RFO step: Lambda0=1.532255697D-08 Lambda=-3.11466910D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 TrRot= -0.000166 0.000452 0.000565 -0.394732 -0.000251 0.394756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91650 0.00000 0.00000 -0.00274 -0.00288 -0.91938 Y1 0.88495 0.00002 0.00000 -0.00100 -0.00060 0.88435 Z1 -0.23321 -0.00003 0.00000 -0.00235 -0.00208 -0.23529 X2 3.45419 -0.00001 0.00000 -0.00915 -0.01106 3.44314 Y2 4.25285 -0.00001 0.00000 0.00892 0.01014 4.26299 Z2 7.09441 0.00000 0.00000 -0.00188 -0.00093 7.09348 X3 -4.08812 -0.00002 0.00000 -0.00526 -0.00547 -4.09358 Y3 -0.69036 0.00001 0.00000 0.00333 0.00370 -0.68666 Z3 0.25933 0.00000 0.00000 -0.00376 -0.00407 0.25525 X4 0.37031 0.00002 0.00000 -0.00686 -0.00735 0.36295 Y4 -1.73959 0.00001 0.00000 -0.00213 -0.00151 -1.74110 Z4 1.58345 -0.00001 0.00000 0.00053 0.00135 1.58480 X5 -2.23260 -0.00004 0.00000 -0.00159 -0.00204 -2.23465 Y5 4.07561 0.00000 0.00000 0.00262 0.00309 4.07870 Z5 0.81386 -0.00001 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-7.37014 Y79 -3.79294 -0.00002 0.00000 -0.01497 -0.01516 -3.80810 Z79 -4.79238 0.00004 0.00000 0.01879 0.01801 -4.77437 X80 -4.59881 -0.00003 0.00000 -0.02405 -0.02347 -4.62228 Y80 -3.67899 -0.00003 0.00000 -0.00654 -0.00648 -3.68546 Z80 -2.86066 -0.00001 0.00000 0.00299 0.00284 -2.85781 X81 -6.15680 0.00000 0.00000 -0.02645 -0.02568 -6.18248 Y81 -6.59342 0.00005 0.00000 -0.00899 -0.00901 -6.60243 Z81 -3.38549 0.00001 0.00000 0.02394 0.02371 -3.36178 X82 -10.67022 -0.00002 0.00000 -0.01530 -0.01504 -10.68526 Y82 -5.45864 0.00000 0.00000 0.00099 0.00107 -5.45757 Z82 -1.27546 -0.00001 0.00000 0.04490 0.04351 -1.23195 X83 -11.96402 0.00001 0.00000 -0.00625 -0.00638 -11.97039 Y83 -5.29831 0.00000 0.00000 0.00970 0.00990 -5.28842 Z83 0.32909 -0.00003 0.00000 0.05129 0.04960 0.37869 X84 -11.61398 0.00001 0.00000 -0.02427 -0.02365 -11.63763 Y84 -4.71534 -0.00002 0.00000 -0.00682 -0.00693 -4.72227 Z84 -2.95814 0.00004 0.00000 0.04650 0.04483 -2.91331 X85 -10.31863 0.00000 0.00000 -0.01812 -0.01775 -10.33637 Y85 -7.46962 0.00006 0.00000 -0.00081 -0.00075 -7.47037 Z85 -1.59389 0.00001 0.00000 0.05292 0.05181 -1.54208 X86 0.71790 0.00029 0.00000 0.01609 0.01753 0.73542 Y86 -0.22832 0.00081 0.00000 -0.02255 -0.02275 -0.25107 Z86 -6.89484 0.00061 0.00000 0.00221 0.00297 -6.89187 X87 0.38649 0.00026 0.00000 0.00888 0.01012 0.39661 Y87 3.17119 -0.00077 0.00000 -0.01868 -0.01883 3.15236 Z87 -6.37613 0.00016 0.00000 -0.00786 -0.00751 -6.38363 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.079401 0.001800 NO RMS Displacement 0.018540 0.001200 NO Predicted change in Energy=-1.358815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.491736 0.501112 -0.239013 2 17 0 1.745025 2.479078 3.588664 3 8 0 -2.166730 -0.335523 0.033756 4 8 0 0.186859 -0.838110 0.792672 5 7 0 -1.211772 2.206449 0.227710 6 7 0 1.186453 1.462068 -0.058101 7 6 0 -3.355290 0.171085 -0.081071 8 6 0 -4.484280 -0.688486 -0.284459 9 6 0 -5.729201 -0.096314 -0.353282 10 1 0 -6.600535 -0.718479 -0.513204 11 6 0 -5.940213 1.290869 -0.230699 12 6 0 -4.867522 2.116246 -0.046712 13 1 0 -4.998796 3.189153 0.045499 14 6 0 -3.563176 1.574153 0.017925 15 6 0 -2.483567 2.475893 0.222425 16 1 0 -2.770932 3.511026 0.390444 17 6 0 -0.220391 3.272267 0.494164 18 1 0 0.075923 3.173441 1.545860 19 6 0 -0.659637 4.703946 0.212868 20 1 0 -1.472847 4.999892 0.879591 21 1 0 -1.028373 4.779405 -0.817413 22 6 0 0.521427 5.658715 0.418429 23 1 0 0.801780 5.657349 1.478107 24 1 0 0.207828 6.675999 0.173284 25 6 0 1.733042 5.259153 -0.422643 26 1 0 2.565951 5.939336 -0.230784 27 1 0 1.486919 5.347888 -1.487306 28 6 0 2.166008 3.823610 -0.115992 29 1 0 3.012851 3.540846 -0.748260 30 1 0 2.483646 3.753389 0.930213 31 6 0 0.991288 2.887885 -0.351389 32 1 0 0.690691 2.951007 -1.404780 33 6 0 2.289766 1.025806 0.448163 34 1 0 3.132818 1.705769 0.538753 35 6 0 2.509235 -0.320870 0.867063 36 6 0 3.817405 -0.720927 1.186303 37 1 0 4.624658 -0.001846 1.104846 38 6 0 4.057881 -2.015910 1.562322 39 6 0 2.989939 -2.923311 1.628700 40 1 0 3.218696 -3.942588 1.911308 41 6 0 1.678639 -2.579564 1.349502 42 6 0 1.429557 -1.227475 0.982680 43 8 0 -0.382299 0.267068 -1.809894 44 1 0 5.061399 -2.347658 1.796838 45 1 0 -6.945221 1.689539 -0.288591 46 6 0 0.718571 0.658271 -3.183774 47 6 0 2.026745 0.767254 -2.711171 48 1 0 2.450054 1.761067 -2.598846 49 6 0 2.879563 -0.337571 -2.402809 50 6 0 2.370824 -1.635786 -2.202380 51 6 0 4.262986 -0.118313 -2.248035 52 6 0 3.225171 -2.679180 -1.892928 53 1 0 1.303420 -1.813941 -2.265186 54 6 0 5.111568 -1.169929 -1.965184 55 1 0 4.656929 0.885057 -2.370096 56 6 0 4.593324 -2.452167 -1.783001 57 1 0 2.824851 -3.670759 -1.719992 58 1 0 6.175896 -0.995855 -1.865047 59 1 0 5.257816 -3.273371 -1.541802 60 6 0 0.534706 -3.597851 1.421785 61 6 0 -4.289516 -2.201264 -0.444781 62 6 0 -0.195115 -3.663173 0.065751 63 1 0 -0.641024 -2.706267 -0.198050 64 1 0 0.497997 -3.963182 -0.726559 65 1 0 -0.996150 -4.406884 0.112700 66 6 0 -0.442408 -3.193937 2.541652 67 1 0 0.069054 -3.192912 3.509190 68 1 0 -0.858510 -2.202743 2.364823 69 1 0 -1.267748 -3.910735 2.592604 70 6 0 1.048683 -5.009633 1.735175 71 1 0 1.538412 -5.063316 2.711742 72 1 0 0.200050 -5.698422 1.755057 73 1 0 1.748757 -5.367073 0.973980 74 6 0 -3.665705 -2.784872 0.835433 75 1 0 -3.533642 -3.866175 0.725914 76 1 0 -2.693607 -2.340918 1.035079 77 1 0 -4.319848 -2.608103 1.695160 78 6 0 -3.377508 -2.479515 -1.656123 79 1 0 -3.847184 -2.118884 -2.576675 80 1 0 -2.408055 -1.995095 -1.546722 81 1 0 -3.214807 -3.557240 -1.757203 82 6 0 -5.618838 -2.927813 -0.689799 83 1 0 -6.311550 -2.808499 0.148562 84 1 0 -6.114127 -2.582844 -1.602328 85 1 0 -5.421581 -3.997086 -0.804970 86 1 0 0.438754 -0.242662 -3.719943 87 1 0 0.238198 1.566365 -3.531955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0915302 0.0744056 0.0542057 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6714.5054544339 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.3960869205 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000456 0.000665 0.000064 Ang= -0.09 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74670363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 4982. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 4987 4934. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 4982. Iteration 1 A^-1*A deviation from orthogonality is 4.52D-15 for 1479 766. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63235957 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000006411 0.000047602 -0.000025359 2 17 -0.000007310 -0.000011910 0.000000228 3 8 -0.000024994 -0.000004510 0.000003911 4 8 0.000016482 0.000019764 -0.000014926 5 7 -0.000059906 -0.000005232 -0.000011515 6 7 -0.000013217 -0.000012912 -0.000016918 7 6 0.000004772 0.000004244 -0.000001722 8 6 -0.000017105 -0.000018094 -0.000007150 9 6 0.000003939 0.000034696 0.000009275 10 1 -0.000009553 0.000004407 0.000003364 11 6 0.000003546 -0.000056823 -0.000003124 12 6 0.000012497 0.000002957 0.000006203 13 1 0.000007877 -0.000038562 -0.000001800 14 6 0.000014902 -0.000021658 -0.000004083 15 6 0.000056777 -0.000012933 -0.000003744 16 1 0.000024248 -0.000023869 -0.000007536 17 6 -0.000001339 -0.000007400 -0.000000975 18 1 0.000013094 0.000004111 -0.000012304 19 6 -0.000006287 0.000000807 0.000000165 20 1 0.000016091 -0.000012663 -0.000015925 21 1 0.000006602 -0.000004736 0.000019391 22 6 0.000004716 -0.000008499 0.000012150 23 1 -0.000006824 -0.000003040 -0.000020545 24 1 0.000000312 -0.000008611 0.000001411 25 6 -0.000006141 0.000000015 0.000005492 26 1 -0.000011189 -0.000006738 0.000000550 27 1 0.000004339 -0.000003455 0.000019447 28 6 0.000004413 -0.000002416 0.000014077 29 1 -0.000003947 -0.000001047 0.000003543 30 1 -0.000008653 -0.000000678 -0.000014526 31 6 -0.000000513 0.000002871 0.000005683 32 1 0.000009404 -0.000006407 -0.000017881 33 6 0.000008717 -0.000007329 0.000007388 34 1 -0.000003059 0.000000811 0.000013243 35 6 -0.000007011 -0.000008164 0.000035101 36 6 0.000000003 -0.000027796 0.000003765 37 1 -0.000004564 -0.000005532 0.000023931 38 6 -0.000009052 -0.000002042 -0.000013755 39 6 0.000005071 -0.000002322 0.000001242 40 1 -0.000004247 0.000002504 -0.000004015 41 6 0.000002290 -0.000001670 0.000012216 42 6 0.000005554 -0.000003887 0.000012910 43 8 0.000020704 0.000022769 -0.000092084 44 1 0.000000015 -0.000002769 -0.000001412 45 1 0.000003063 -0.000014200 0.000006126 46 6 -0.000908648 0.000283059 -0.000983377 47 6 -0.000080760 0.000059573 -0.000117490 48 1 0.000008487 -0.000075307 0.000055064 49 6 -0.000058794 -0.000113421 -0.000001378 50 6 -0.000035798 0.000072535 -0.000064604 51 6 0.000108410 0.000018848 -0.000020041 52 6 -0.000079194 -0.000042546 -0.000012080 53 1 0.000012374 -0.000034331 -0.000021592 54 6 -0.000024021 -0.000095542 -0.000015330 55 1 -0.000039303 -0.000090060 0.000001309 56 6 0.000099592 0.000073524 0.000013425 57 1 0.000021189 0.000041198 0.000000321 58 1 0.000045912 -0.000014173 0.000012763 59 1 0.000013608 0.000019319 0.000014038 60 6 -0.000016301 0.000001536 -0.000000829 61 6 0.000004520 0.000007173 0.000000412 62 6 0.000009143 0.000015230 0.000018318 63 1 0.000005367 -0.000024164 0.000014568 64 1 0.000019669 -0.000006144 -0.000011781 65 1 0.000002853 0.000001465 0.000002732 66 6 0.000010294 0.000021197 -0.000005001 67 1 -0.000019162 0.000004215 -0.000045659 68 1 0.000017856 -0.000076806 0.000017913 69 1 0.000007126 0.000012202 0.000004501 70 6 0.000008406 0.000011143 -0.000003920 71 1 -0.000014127 0.000006848 -0.000038122 72 1 0.000010247 0.000020280 0.000003142 73 1 -0.000024792 0.000012181 0.000032718 74 6 0.000002321 -0.000032596 -0.000036949 75 1 -0.000008732 0.000067748 0.000007578 76 1 -0.000001823 -0.000024194 -0.000003749 77 1 0.000002581 -0.000002187 -0.000023703 78 6 0.000002931 -0.000022200 -0.000016005 79 1 0.000016634 -0.000022698 0.000050055 80 1 -0.000020977 -0.000026322 -0.000012915 81 1 -0.000001690 0.000068895 0.000003908 82 6 -0.000023282 -0.000006814 -0.000014939 83 1 0.000012886 -0.000003863 -0.000037418 84 1 0.000017201 -0.000031305 0.000043661 85 1 -0.000002420 0.000077554 0.000007348 86 1 0.000465759 0.001311639 0.001024732 87 1 0.000383528 -0.001262346 0.000228866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311639 RMS 0.000162140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20477 -0.00002 0.00010 0.00012 0.00031 Eigenvalues --- 0.00051 0.00074 0.00081 0.00089 0.00095 Eigenvalues --- 0.00109 0.00116 0.00132 0.00155 0.00165 Eigenvalues --- 0.00176 0.00189 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00400 0.00454 Eigenvalues --- 0.00506 0.00525 0.00534 0.00551 0.00572 Eigenvalues --- 0.00635 0.00682 0.00773 0.00804 0.00846 Eigenvalues --- 0.00877 0.00990 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01326 0.01357 0.01494 Eigenvalues --- 0.01551 0.01677 0.01704 0.01847 0.01937 Eigenvalues --- 0.02005 0.02039 0.02162 0.02176 0.02439 Eigenvalues --- 0.02489 0.02750 0.02864 0.02975 0.03240 Eigenvalues --- 0.03435 0.03580 0.03638 0.03777 0.03875 Eigenvalues --- 0.04314 0.04552 0.04583 0.04691 0.04871 Eigenvalues --- 0.04906 0.04980 0.05049 0.05322 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05527 0.05541 Eigenvalues --- 0.05603 0.05667 0.05714 0.05750 0.05795 Eigenvalues --- 0.05833 0.05963 0.05969 0.05988 0.06306 Eigenvalues --- 0.06350 0.06531 0.06634 0.06693 0.06756 Eigenvalues --- 0.06884 0.06909 0.07133 0.07173 0.07388 Eigenvalues --- 0.07466 0.07655 0.07755 0.07972 0.08257 Eigenvalues --- 0.08457 0.08948 0.09065 0.09489 0.09641 Eigenvalues --- 0.09775 0.09911 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12881 0.13181 0.13501 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17269 0.17896 0.18116 0.18192 0.18345 Eigenvalues --- 0.18399 0.18435 0.19521 0.19541 0.19715 Eigenvalues --- 0.20073 0.20402 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23341 0.23881 Eigenvalues --- 0.24377 0.24835 0.25111 0.25309 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32412 0.32749 0.36467 0.37830 Eigenvalues --- 0.40175 0.41515 0.41733 0.42410 0.42540 Eigenvalues --- 0.43465 0.45779 0.46632 0.47758 0.48579 Eigenvalues --- 0.49864 0.50295 0.52323 0.55380 0.58856 Eigenvalues --- 0.61165 0.61764 0.62787 0.63691 0.64099 Eigenvalues --- 0.64758 0.66815 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78977 0.79658 0.81112 0.81476 0.81619 Eigenvalues --- 0.81670 0.81787 0.82009 0.82397 0.83253 Eigenvalues --- 0.83816 0.84387 0.85006 0.85993 0.86485 Eigenvalues --- 0.87470 0.87566 0.87662 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10454 Eigenvalues --- 1.14056 1.18820 1.20530 1.23327 1.28701 Eigenvalues --- 1.30147 1.30621 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56020 -0.55257 0.43667 -0.30333 -0.14267 Y46 Y43 Z3 Y47 Z86 1 0.13708 -0.10968 0.07626 0.07125 0.05531 RFO step: Lambda0=4.536240077D-08 Lambda=-3.18456013D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 TrRot= 0.000239 -0.000352 0.000538 -0.692875 0.000210 0.692858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91938 0.00001 0.00000 -0.00620 -0.00599 -0.92537 Y1 0.88435 0.00005 0.00000 -0.00636 -0.00667 0.87769 Z1 -0.23529 -0.00003 0.00000 0.01163 0.01243 -0.22286 X2 3.44314 -0.00001 0.00000 0.02091 0.02237 3.46550 Y2 4.26299 -0.00001 0.00000 -0.00924 -0.01060 4.25239 Z2 7.09348 0.00000 0.00000 -0.00744 -0.00689 7.08660 X3 -4.09358 -0.00002 0.00000 -0.00581 -0.00554 -4.09913 Y3 -0.68666 0.00000 0.00000 -0.00214 -0.00246 -0.68912 Z3 0.25525 0.00000 0.00000 0.02403 0.02514 0.28039 X4 0.36295 0.00002 0.00000 -0.00086 -0.00039 0.36256 Y4 -1.74110 0.00002 0.00000 -0.00169 -0.00227 -1.74337 Z4 1.58480 -0.00001 0.00000 0.01310 0.01335 1.59815 X5 -2.23465 -0.00006 0.00000 -0.00014 0.00031 -2.23434 Y5 4.07870 -0.00001 0.00000 -0.00425 -0.00467 4.07403 Z5 0.80432 -0.00001 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0.00000 0.00000 -0.00228 -0.00243 -10.33880 Y85 -7.47037 0.00008 0.00000 0.01340 0.01344 -7.45694 Z85 -1.54208 0.00001 0.00000 -0.04346 -0.04225 -1.58433 X86 0.73542 0.00047 0.00000 -0.01758 -0.01846 0.71697 Y86 -0.25107 0.00131 0.00000 -0.05279 -0.05223 -0.30330 Z86 -6.89187 0.00102 0.00000 0.02840 0.02878 -6.86308 X87 0.39661 0.00038 0.00000 -0.04451 -0.04526 0.35135 Y87 3.15236 -0.00126 0.00000 -0.05495 -0.05444 3.09791 Z87 -6.38363 0.00023 0.00000 -0.02078 -0.01988 -6.40352 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.061639 0.001800 NO RMS Displacement 0.018549 0.001200 NO Predicted change in Energy=-9.776561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.495147 0.498440 -0.232860 2 17 0 1.756861 2.472737 3.585521 3 8 0 -2.170127 -0.335563 0.046242 4 8 0 0.186189 -0.838764 0.798906 5 7 0 -1.211705 2.204874 0.235549 6 7 0 1.184997 1.458476 -0.060755 7 6 0 -3.357324 0.173062 -0.076049 8 6 0 -4.486093 -0.684430 -0.288091 9 6 0 -5.729926 -0.090423 -0.362802 10 1 0 -6.601184 -0.710982 -0.529447 11 6 0 -5.939624 1.296735 -0.238602 12 6 0 -4.866631 2.120399 -0.047996 13 1 0 -4.996834 3.193415 0.044404 14 6 0 -3.563485 1.576362 0.022417 15 6 0 -2.482889 2.476535 0.229883 16 1 0 -2.768764 3.511971 0.398478 17 6 0 -0.217544 3.268207 0.500839 18 1 0 0.084623 3.164517 1.550449 19 6 0 -0.656606 4.701601 0.228758 20 1 0 -1.464822 4.995286 0.902647 21 1 0 -1.032352 4.782620 -0.798619 22 6 0 0.527296 5.653647 0.430363 23 1 0 0.815652 5.646609 1.487935 24 1 0 0.213463 6.672607 0.192514 25 6 0 1.731833 5.255887 -0.421729 26 1 0 2.566896 5.934726 -0.234459 27 1 0 1.477184 5.348143 -1.484145 28 6 0 2.165904 3.819103 -0.122630 29 1 0 3.008380 3.537614 -0.761317 30 1 0 2.490501 3.745890 0.921269 31 6 0 0.989158 2.884543 -0.352600 32 1 0 0.682675 2.948358 -1.404304 33 6 0 2.290212 1.021445 0.440593 34 1 0 3.134932 1.700137 0.525368 35 6 0 2.509736 -0.324830 0.861012 36 6 0 3.818703 -0.726620 1.174502 37 1 0 4.626904 -0.009251 1.087418 38 6 0 4.058662 -2.021258 1.552207 39 6 0 2.989450 -2.926661 1.626194 40 1 0 3.217779 -3.945726 1.909951 41 6 0 1.677428 -2.581078 1.352716 42 6 0 1.429124 -1.229375 0.984019 43 8 0 -0.391482 0.260457 -1.803652 44 1 0 5.062791 -2.354300 1.782256 45 1 0 -6.943737 1.697007 -0.301373 46 6 0 0.703682 0.640652 -3.183079 47 6 0 2.013730 0.761932 -2.718025 48 1 0 2.431598 1.759112 -2.614072 49 6 0 2.876522 -0.335748 -2.408789 50 6 0 2.380021 -1.637383 -2.198117 51 6 0 4.259376 -0.104547 -2.264446 52 6 0 3.245126 -2.671846 -1.887672 53 1 0 1.313858 -1.825676 -2.253555 54 6 0 5.118684 -1.147448 -1.981089 55 1 0 4.644111 0.901365 -2.395319 56 6 0 4.612219 -2.432816 -1.787630 57 1 0 2.854083 -3.665632 -1.705671 58 1 0 6.182339 -0.963871 -1.889390 59 1 0 5.285257 -3.246813 -1.545379 60 6 0 0.531780 -3.597040 1.430569 61 6 0 -4.291802 -2.196818 -0.452581 62 6 0 -0.197491 -3.666766 0.074468 63 1 0 -0.643083 -2.710460 -0.192228 64 1 0 0.495988 -3.969357 -0.716684 65 1 0 -0.998948 -4.409928 0.123488 66 6 0 -0.445714 -3.186911 2.547885 67 1 0 0.065479 -3.179350 3.515530 68 1 0 -0.862848 -2.197364 2.364608 69 1 0 -1.270208 -3.904372 2.603199 70 6 0 1.043578 -5.008025 1.750668 71 1 0 1.534890 -5.057130 2.726682 72 1 0 0.193671 -5.695048 1.775753 73 1 0 1.741629 -5.371090 0.990335 74 6 0 -3.678336 -2.786401 0.829972 75 1 0 -3.547285 -3.867465 0.717064 76 1 0 -2.706979 -2.344875 1.038916 77 1 0 -4.338749 -2.612070 1.685413 78 6 0 -3.371166 -2.471322 -1.658322 79 1 0 -3.834091 -2.107306 -2.580959 80 1 0 -2.402284 -1.987729 -1.540491 81 1 0 -3.208222 -3.548753 -1.761947 82 6 0 -5.620125 -2.920697 -0.710801 83 1 0 -6.319044 -2.804471 0.122816 84 1 0 -6.108055 -2.570800 -1.625424 85 1 0 -5.423300 -3.989639 -0.829574 86 1 0 0.428899 -0.268264 -3.704365 87 1 0 0.214734 1.538308 -3.541757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0916123 0.0742955 0.0542097 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6714.1498280587 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.0405169794 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 -0.000163 0.000088 Ang= -0.04 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74850075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.15D-14 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 4975 2016. Iteration 1 A^-1*A deviation from unit magnitude is 2.15D-14 for 828. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 4986 4956. Error on total polarization charges = 0.02317 SCF Done: E(RwB97XD) = -3344.63235184 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000014771 -0.000000003 -0.000079307 2 17 -0.000012940 -0.000008175 0.000006278 3 8 -0.000012674 0.000012853 -0.000012835 4 8 0.000013156 0.000016602 -0.000014079 5 7 -0.000019885 0.000009059 -0.000011169 6 7 0.000009758 -0.000010657 0.000016898 7 6 -0.000000430 -0.000006026 -0.000003243 8 6 -0.000023973 -0.000009016 -0.000009221 9 6 0.000015330 0.000017661 0.000010886 10 1 0.000011256 0.000002674 0.000011861 11 6 0.000006630 -0.000045314 0.000003154 12 6 0.000010453 -0.000013089 0.000006001 13 1 0.000009158 -0.000034782 0.000002778 14 6 -0.000001404 -0.000017448 -0.000002616 15 6 0.000035896 -0.000005676 0.000000789 16 1 0.000010087 -0.000015250 -0.000008117 17 6 0.000005239 0.000002683 0.000012537 18 1 -0.000001889 0.000016777 -0.000026999 19 6 -0.000015580 0.000004094 -0.000014978 20 1 0.000031684 -0.000008789 -0.000043308 21 1 0.000024269 -0.000010032 0.000039859 22 6 0.000017761 -0.000001108 0.000007801 23 1 -0.000022551 0.000008051 -0.000056589 24 1 0.000010779 -0.000021190 -0.000006702 25 6 -0.000016694 0.000016261 -0.000000700 26 1 -0.000021053 -0.000009169 0.000003039 27 1 0.000020251 -0.000009479 0.000051355 28 6 0.000002299 -0.000000889 0.000030606 29 1 -0.000024829 -0.000003396 0.000019979 30 1 -0.000014297 0.000010589 -0.000031495 31 6 -0.000010570 0.000009343 0.000013117 32 1 0.000019807 0.000009464 0.000036396 33 6 0.000008344 -0.000004139 -0.000020005 34 1 -0.000018790 -0.000000432 0.000029409 35 6 -0.000020693 -0.000008920 -0.000001514 36 6 0.000006695 -0.000014690 0.000000421 37 1 -0.000017143 -0.000019011 0.000027361 38 6 -0.000016509 0.000001453 -0.000002525 39 6 0.000017643 0.000010704 0.000003792 40 1 0.000000673 0.000007670 -0.000001513 41 6 0.000000612 0.000000747 -0.000004608 42 6 0.000016853 0.000014920 -0.000000598 43 8 0.000020709 0.000062727 0.000058392 44 1 -0.000004533 -0.000002721 0.000006264 45 1 0.000022683 -0.000022946 0.000013750 46 6 -0.000078253 -0.000060095 -0.000177404 47 6 -0.000082699 -0.000032663 -0.000062747 48 1 -0.000056071 -0.000168415 -0.000019592 49 6 -0.000065151 0.000016368 0.000005169 50 6 0.000015079 0.000161123 -0.000014879 51 6 -0.000032043 0.000011760 -0.000003132 52 6 -0.000000218 0.000045209 -0.000009948 53 1 0.000042589 0.000015211 -0.000000210 54 6 -0.000062037 -0.000094683 0.000014259 55 1 -0.000037095 -0.000129368 0.000025731 56 6 -0.000019413 0.000101730 -0.000015321 57 1 0.000037727 0.000122080 -0.000049692 58 1 -0.000060407 -0.000036740 0.000010896 59 1 -0.000048212 0.000029938 -0.000007178 60 6 -0.000008967 0.000002126 0.000000088 61 6 0.000004121 0.000002284 -0.000000295 62 6 0.000010280 0.000002584 -0.000000751 63 1 0.000005479 -0.000020449 0.000005184 64 1 -0.000022274 0.000002675 0.000030581 65 1 0.000010111 0.000002574 -0.000003125 66 6 0.000009264 0.000015499 -0.000006965 67 1 -0.000013857 -0.000000581 -0.000039002 68 1 0.000015391 -0.000062477 0.000010110 69 1 0.000006326 0.000006373 -0.000003010 70 6 0.000009382 0.000006193 -0.000001777 71 1 -0.000011449 0.000003223 -0.000029097 72 1 0.000008543 0.000011311 -0.000001269 73 1 -0.000015657 0.000005232 0.000020086 74 6 0.000011786 -0.000022863 -0.000029398 75 1 0.000003154 0.000054422 0.000006783 76 1 -0.000001507 -0.000027696 -0.000017439 77 1 0.000016854 -0.000001282 -0.000030608 78 6 0.000007930 -0.000016221 -0.000010311 79 1 0.000010589 -0.000023848 0.000051163 80 1 -0.000041242 -0.000044230 -0.000021751 81 1 -0.000006346 0.000058132 0.000002430 82 6 -0.000013583 0.000002416 -0.000008001 83 1 0.000015481 -0.000000790 -0.000027390 84 1 0.000016579 -0.000036663 0.000049831 85 1 0.000000695 0.000066636 0.000015177 86 1 0.000112301 0.000373698 0.000125940 87 1 0.000220458 -0.000271717 0.000156261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373698 RMS 0.000047830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00010 0.00011 0.00021 0.00033 Eigenvalues --- 0.00051 0.00076 0.00083 0.00090 0.00096 Eigenvalues --- 0.00109 0.00116 0.00132 0.00155 0.00166 Eigenvalues --- 0.00175 0.00190 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00400 0.00454 Eigenvalues --- 0.00505 0.00525 0.00534 0.00551 0.00572 Eigenvalues --- 0.00635 0.00681 0.00772 0.00804 0.00846 Eigenvalues --- 0.00877 0.00990 0.01028 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01326 0.01357 0.01494 Eigenvalues --- 0.01551 0.01677 0.01704 0.01846 0.01937 Eigenvalues --- 0.02005 0.02039 0.02162 0.02176 0.02439 Eigenvalues --- 0.02489 0.02750 0.02864 0.02975 0.03240 Eigenvalues --- 0.03435 0.03580 0.03638 0.03777 0.03875 Eigenvalues --- 0.04314 0.04552 0.04583 0.04691 0.04870 Eigenvalues --- 0.04906 0.04980 0.05049 0.05321 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05527 0.05542 Eigenvalues --- 0.05603 0.05667 0.05714 0.05750 0.05795 Eigenvalues --- 0.05833 0.05963 0.05969 0.05988 0.06306 Eigenvalues --- 0.06350 0.06531 0.06634 0.06693 0.06756 Eigenvalues --- 0.06884 0.06909 0.07132 0.07173 0.07388 Eigenvalues --- 0.07466 0.07655 0.07755 0.07973 0.08257 Eigenvalues --- 0.08457 0.08948 0.09065 0.09489 0.09641 Eigenvalues --- 0.09776 0.09911 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12881 0.13181 0.13501 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17269 0.17896 0.18116 0.18193 0.18344 Eigenvalues --- 0.18400 0.18435 0.19521 0.19541 0.19714 Eigenvalues --- 0.20072 0.20402 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23341 0.23881 Eigenvalues --- 0.24377 0.24835 0.25111 0.25309 0.26936 Eigenvalues --- 0.27527 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32411 0.32749 0.36468 0.37829 Eigenvalues --- 0.40175 0.41513 0.41734 0.42410 0.42540 Eigenvalues --- 0.43464 0.45779 0.46632 0.47758 0.48578 Eigenvalues --- 0.49865 0.50295 0.52323 0.55380 0.58856 Eigenvalues --- 0.61164 0.61765 0.62787 0.63693 0.64099 Eigenvalues --- 0.64759 0.66815 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71674 0.72811 Eigenvalues --- 0.73076 0.75445 0.76415 0.77112 0.78221 Eigenvalues --- 0.78976 0.79657 0.81112 0.81477 0.81619 Eigenvalues --- 0.81671 0.81786 0.82010 0.82397 0.83252 Eigenvalues --- 0.83816 0.84387 0.85007 0.85992 0.86485 Eigenvalues --- 0.87470 0.87567 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10453 Eigenvalues --- 1.14056 1.18820 1.20531 1.23327 1.28701 Eigenvalues --- 1.30147 1.30621 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56019 -0.55243 0.43692 -0.30328 -0.14247 Y46 Y43 Z3 Y47 Z86 1 0.13711 -0.10972 0.07623 0.07120 0.05535 RFO step: Lambda0=2.011442286D-08 Lambda=-3.63250386D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 TrRot= -0.000250 0.000156 -0.000886 -0.517137 -0.000110 0.517158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.92537 0.00001 0.00000 0.00818 0.00794 -0.91743 Y1 0.87769 0.00000 0.00000 0.00691 0.00704 0.88472 Z1 -0.22286 -0.00008 0.00000 -0.01067 -0.01169 -0.23455 X2 3.46550 -0.00001 0.00000 -0.02510 -0.02612 3.43939 Y2 4.25239 -0.00001 0.00000 0.00037 0.00098 4.25337 Z2 7.08660 0.00001 0.00000 0.00754 0.00675 7.09335 X3 -4.09913 -0.00001 0.00000 0.00855 0.00829 -4.09084 Y3 -0.68912 0.00001 0.00000 0.00012 0.00021 -0.68891 Z3 0.28039 -0.00001 0.00000 -0.02435 -0.02559 0.25481 X4 0.36256 0.00001 0.00000 0.00391 0.00354 0.36611 Y4 -1.74337 0.00002 0.00000 0.00203 0.00228 -1.74109 Z4 1.59815 -0.00001 0.00000 -0.01365 -0.01441 1.58374 X5 -2.23434 -0.00002 0.00000 0.00158 0.00117 -2.23317 Y5 4.07403 0.00001 0.00000 0.00282 0.00298 4.07701 Z5 0.81911 -0.00001 0.00000 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-0.01710 -3.80642 Z79 -4.77941 0.00005 0.00000 0.00052 -0.00086 -4.78028 X80 -4.61027 -0.00004 0.00000 -0.00338 -0.00328 -4.61355 Y80 -3.67451 -0.00004 0.00000 -0.01162 -0.01171 -3.68622 Z80 -2.84329 -0.00002 0.00000 -0.01401 -0.01514 -2.85842 X81 -6.16886 -0.00001 0.00000 -0.00472 -0.00451 -6.17337 Y81 -6.58880 0.00006 0.00000 -0.01305 -0.01320 -6.60200 Z81 -3.36705 0.00000 0.00000 0.00011 -0.00101 -3.36806 X82 -10.68702 -0.00001 0.00000 0.00708 0.00706 -10.67996 Y82 -5.44502 0.00000 0.00000 -0.01350 -0.01363 -5.45865 Z82 -1.26797 -0.00001 0.00000 0.02287 0.02126 -1.24671 X83 -11.98402 0.00002 0.00000 0.01579 0.01561 -11.96841 Y83 -5.28091 0.00000 0.00000 -0.01080 -0.01086 -5.29177 Z83 0.33362 -0.00003 0.00000 0.02947 0.02773 0.36135 X84 -11.62558 0.00002 0.00000 -0.00347 -0.00335 -11.62893 Y84 -4.70095 -0.00004 0.00000 -0.02014 -0.02038 -4.72133 Z84 -2.95325 0.00005 0.00000 0.02607 0.02432 -2.92892 X85 -10.33880 0.00000 0.00000 0.00846 0.00851 -10.33029 Y85 -7.45694 0.00007 0.00000 -0.01373 -0.01386 -7.47080 Z85 -1.58433 0.00002 0.00000 0.02700 0.02553 -1.55880 X86 0.71697 0.00011 0.00000 0.01562 0.01603 0.73300 Y86 -0.30330 0.00037 0.00000 0.07089 0.07069 -0.23261 Z86 -6.86308 0.00013 0.00000 -0.02089 -0.02169 -6.88478 X87 0.35135 0.00022 0.00000 0.03913 0.03943 0.39078 Y87 3.09791 -0.00027 0.00000 0.06474 0.06456 3.16247 Z87 -6.40352 0.00016 0.00000 0.02505 0.02403 -6.37949 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.077919 0.001800 NO RMS Displacement 0.018557 0.001200 NO Predicted change in Energy=-1.946455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.490596 0.501760 -0.238198 2 17 0 1.744653 2.473405 3.588868 3 8 0 -2.165376 -0.335732 0.034298 4 8 0 0.188406 -0.837976 0.792332 5 7 0 -1.210215 2.206269 0.229998 6 7 0 1.187907 1.461955 -0.058175 7 6 0 -3.353771 0.171076 -0.080963 8 6 0 -4.482709 -0.688123 -0.286163 9 6 0 -5.727562 -0.095818 -0.354896 10 1 0 -6.598913 -0.717657 -0.516029 11 6 0 -5.938506 1.291158 -0.230741 12 6 0 -4.865818 2.116262 -0.045474 13 1 0 -4.997063 3.189034 0.047752 14 6 0 -3.561521 1.574081 0.019158 15 6 0 -2.481958 2.475682 0.224627 16 1 0 -2.769230 3.510719 0.393130 17 6 0 -0.218491 3.271698 0.496518 18 1 0 0.078827 3.171816 1.547818 19 6 0 -0.657928 4.703587 0.216997 20 1 0 -1.470594 4.998749 0.884683 21 1 0 -1.027498 4.780141 -0.812880 22 6 0 0.523329 5.658048 0.422599 23 1 0 0.804579 5.655470 1.482005 24 1 0 0.209606 6.675609 0.178830 25 6 0 1.734172 5.259286 -0.419919 26 1 0 2.567225 5.939308 -0.228218 27 1 0 1.487071 5.348980 -1.484252 28 6 0 2.167430 3.823485 -0.115001 29 1 0 3.013773 3.541366 -0.748210 30 1 0 2.485919 3.752251 0.930848 31 6 0 0.992556 2.887972 -0.350324 32 1 0 0.691299 2.951917 -1.403492 33 6 0 2.291711 1.025015 0.446544 34 1 0 3.135138 1.704631 0.536367 35 6 0 2.511039 -0.321774 0.865164 36 6 0 3.819371 -0.722648 1.182841 37 1 0 4.627013 -0.004148 1.100221 38 6 0 4.059438 -2.017578 1.559222 39 6 0 2.990765 -2.923882 1.628779 40 1 0 3.219036 -3.942955 1.912486 41 6 0 1.679282 -2.579162 1.351734 42 6 0 1.430948 -1.227584 0.982609 43 8 0 -0.382989 0.270995 -1.809633 44 1 0 5.063080 -2.349986 1.792272 45 1 0 -6.943483 1.689915 -0.288535 46 6 0 0.716324 0.666687 -3.182588 47 6 0 2.025611 0.771777 -2.712187 48 1 0 2.452397 1.763782 -2.597416 49 6 0 2.875544 -0.336931 -2.407570 50 6 0 2.363433 -1.634070 -2.208492 51 6 0 4.259976 -0.122263 -2.254251 52 6 0 3.215105 -2.679965 -1.899759 53 1 0 1.295675 -1.809945 -2.271225 54 6 0 5.105851 -1.176420 -1.972602 55 1 0 4.656741 0.879863 -2.376150 56 6 0 4.584037 -2.456985 -1.790041 57 1 0 2.812191 -3.670475 -1.727117 58 1 0 6.170821 -1.005482 -1.873227 59 1 0 5.246295 -3.279985 -1.548882 60 6 0 0.534297 -3.595912 1.428244 61 6 0 -4.287992 -2.200664 -0.447959 62 6 0 -0.195380 -3.665793 0.072475 63 1 0 -0.640811 -2.709596 -0.194579 64 1 0 0.497703 -3.968829 -0.718715 65 1 0 -0.996783 -4.408938 0.122001 66 6 0 -0.442596 -3.186802 2.546369 67 1 0 0.069071 -3.181031 3.513696 68 1 0 -0.859067 -2.196719 2.364986 69 1 0 -1.267684 -3.903585 2.601020 70 6 0 1.046750 -5.006805 1.747573 71 1 0 1.537527 -5.056463 2.723762 72 1 0 0.197198 -5.694260 1.771699 73 1 0 1.745405 -5.368865 0.987379 74 6 0 -3.666822 -2.785814 0.832756 75 1 0 -3.535370 -3.867014 0.722511 76 1 0 -2.694742 -2.342834 1.034670 77 1 0 -4.322449 -2.609380 1.691381 78 6 0 -3.373894 -2.478069 -1.657859 79 1 0 -3.841756 -2.116358 -2.578809 80 1 0 -2.404423 -1.994310 -1.546310 81 1 0 -3.211512 -3.555669 -1.759747 82 6 0 -5.617060 -2.926499 -0.696291 83 1 0 -6.311287 -2.808284 0.140886 84 1 0 -6.110623 -2.580243 -1.609170 85 1 0 -5.419763 -3.995532 -0.812607 86 1 0 0.436485 -0.232433 -3.716453 87 1 0 0.234841 1.572154 -3.529706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914998 0.0744262 0.0542444 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6714.9248217274 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.8154802778 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000011 0.000081 Ang= 0.02 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74700300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 4975. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 4159 1176. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 4975. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 4503 3875. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63237049 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000001615 -0.000009346 -0.000016181 2 17 -0.000002933 -0.000006584 0.000006268 3 8 0.000003038 0.000006625 -0.000004950 4 8 -0.000003760 0.000000044 -0.000000008 5 7 0.000004015 0.000001964 -0.000000505 6 7 0.000000316 -0.000002275 0.000006225 7 6 0.000000886 0.000000899 -0.000000182 8 6 -0.000005757 0.000000345 -0.000002089 9 6 0.000004507 0.000000623 0.000001996 10 1 0.000001183 -0.000002035 0.000001760 11 6 -0.000000976 -0.000006017 0.000002800 12 6 0.000004333 -0.000002230 0.000004228 13 1 0.000001969 -0.000003908 0.000002884 14 6 -0.000001125 -0.000001542 0.000001973 15 6 0.000002727 0.000000105 0.000003594 16 1 -0.000000428 -0.000000869 0.000000323 17 6 0.000001145 -0.000001412 0.000005906 18 1 0.000002158 0.000004108 0.000003775 19 6 -0.000000706 0.000001618 0.000001894 20 1 0.000002002 0.000001729 -0.000001935 21 1 0.000002523 -0.000001404 0.000002900 22 6 -0.000000023 -0.000001112 0.000005207 23 1 -0.000002186 0.000001601 -0.000000686 24 1 0.000000054 0.000000814 0.000000160 25 6 -0.000000813 0.000003482 0.000005911 26 1 -0.000001408 -0.000000964 0.000003771 27 1 0.000002963 -0.000000962 0.000004895 28 6 -0.000000482 -0.000001034 0.000010460 29 1 -0.000001572 -0.000003563 0.000001367 30 1 0.000000164 0.000000949 0.000003069 31 6 -0.000002964 0.000001789 0.000007125 32 1 0.000002715 0.000003938 0.000008923 33 6 0.000005280 -0.000004042 -0.000003703 34 1 -0.000000055 0.000001178 0.000004294 35 6 -0.000002348 0.000000923 -0.000003495 36 6 0.000003510 -0.000004118 0.000000784 37 1 0.000000513 -0.000001938 0.000001145 38 6 0.000001616 0.000002796 -0.000000643 39 6 0.000000313 -0.000002406 -0.000001401 40 1 0.000000627 -0.000000268 -0.000001354 41 6 -0.000002516 -0.000000032 -0.000001137 42 6 0.000003029 0.000001466 -0.000003237 43 8 -0.000003547 0.000020530 0.000028876 44 1 0.000000824 -0.000001380 0.000001176 45 1 0.000005133 -0.000004263 0.000003864 46 6 0.000078431 -0.000064609 0.000077129 47 6 -0.000013699 -0.000014125 -0.000000476 48 1 -0.000013263 -0.000029103 -0.000010831 49 6 -0.000022419 0.000035106 0.000000293 50 6 -0.000002039 0.000044099 -0.000000596 51 6 -0.000014365 0.000017378 0.000002654 52 6 -0.000002652 0.000009181 -0.000004197 53 1 -0.000013373 0.000006657 0.000002531 54 6 -0.000002602 -0.000007864 0.000004985 55 1 0.000003374 -0.000004971 0.000006039 56 6 -0.000006413 0.000013316 -0.000005438 57 1 -0.000007077 0.000010544 -0.000007572 58 1 0.000001331 -0.000001972 0.000002992 59 1 -0.000001613 -0.000006940 -0.000002021 60 6 -0.000000280 -0.000000978 -0.000004968 61 6 0.000001413 0.000003738 -0.000002208 62 6 0.000001745 -0.000001715 -0.000006435 63 1 -0.000000837 0.000002171 -0.000003267 64 1 0.000005015 -0.000000063 -0.000008967 65 1 0.000000357 -0.000002258 -0.000003011 66 6 0.000000464 -0.000005105 -0.000005304 67 1 0.000001647 -0.000002518 0.000003141 68 1 -0.000001563 0.000006209 -0.000003098 69 1 -0.000001817 -0.000004987 -0.000003045 70 6 -0.000001037 -0.000004070 -0.000004170 71 1 -0.000000086 -0.000001862 0.000001229 72 1 -0.000002125 -0.000005081 -0.000002362 73 1 0.000002576 -0.000003529 -0.000007039 74 6 0.000001791 -0.000003620 -0.000005674 75 1 0.000001125 0.000002643 -0.000001602 76 1 -0.000000848 -0.000010574 -0.000001814 77 1 0.000000506 -0.000000943 -0.000000268 78 6 0.000001502 -0.000002437 -0.000004895 79 1 -0.000001297 -0.000000111 0.000000130 80 1 0.000001488 -0.000001236 -0.000002403 81 1 -0.000001985 0.000005565 -0.000001502 82 6 -0.000001994 -0.000002017 -0.000003422 83 1 -0.000001776 0.000000146 0.000001345 84 1 -0.000000989 -0.000001889 -0.000000078 85 1 -0.000000952 0.000005934 0.000000508 86 1 -0.000036148 -0.000058477 -0.000116719 87 1 0.000024924 0.000086546 0.000024360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116719 RMS 0.000014361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00009 0.00012 0.00022 0.00033 Eigenvalues --- 0.00051 0.00075 0.00082 0.00090 0.00095 Eigenvalues --- 0.00109 0.00116 0.00132 0.00154 0.00166 Eigenvalues --- 0.00175 0.00190 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00400 0.00455 Eigenvalues --- 0.00505 0.00525 0.00534 0.00552 0.00572 Eigenvalues --- 0.00635 0.00681 0.00772 0.00804 0.00846 Eigenvalues --- 0.00877 0.00990 0.01029 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01326 0.01357 0.01494 Eigenvalues --- 0.01551 0.01678 0.01705 0.01847 0.01937 Eigenvalues --- 0.02005 0.02040 0.02162 0.02176 0.02440 Eigenvalues --- 0.02489 0.02753 0.02869 0.02975 0.03240 Eigenvalues --- 0.03437 0.03580 0.03639 0.03778 0.03875 Eigenvalues --- 0.04315 0.04553 0.04585 0.04691 0.04871 Eigenvalues --- 0.04906 0.04980 0.05049 0.05322 0.05332 Eigenvalues --- 0.05403 0.05481 0.05522 0.05527 0.05542 Eigenvalues --- 0.05603 0.05667 0.05714 0.05751 0.05795 Eigenvalues --- 0.05833 0.05963 0.05969 0.05990 0.06306 Eigenvalues --- 0.06350 0.06531 0.06634 0.06693 0.06756 Eigenvalues --- 0.06884 0.06909 0.07133 0.07173 0.07388 Eigenvalues --- 0.07467 0.07655 0.07755 0.07972 0.08257 Eigenvalues --- 0.08457 0.08949 0.09065 0.09489 0.09641 Eigenvalues --- 0.09776 0.09911 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12881 0.13181 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17269 0.17896 0.18116 0.18192 0.18345 Eigenvalues --- 0.18399 0.18435 0.19522 0.19544 0.19715 Eigenvalues --- 0.20073 0.20402 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23341 0.23881 Eigenvalues --- 0.24377 0.24835 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32413 0.32749 0.36467 0.37830 Eigenvalues --- 0.40175 0.41514 0.41733 0.42410 0.42540 Eigenvalues --- 0.43465 0.45779 0.46632 0.47758 0.48580 Eigenvalues --- 0.49864 0.50296 0.52323 0.55380 0.58856 Eigenvalues --- 0.61164 0.61764 0.62787 0.63693 0.64099 Eigenvalues --- 0.64762 0.66816 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71674 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78977 0.79658 0.81112 0.81476 0.81619 Eigenvalues --- 0.81670 0.81786 0.82009 0.82397 0.83253 Eigenvalues --- 0.83816 0.84387 0.85007 0.85992 0.86485 Eigenvalues --- 0.87470 0.87567 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95936 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10454 Eigenvalues --- 1.14056 1.18821 1.20531 1.23327 1.28702 Eigenvalues --- 1.30147 1.30621 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56022 -0.55237 0.43694 -0.30327 -0.14240 Y46 Y43 Z3 Y47 Z86 1 0.13718 -0.10969 0.07624 0.07124 0.05539 RFO step: Lambda0=1.093750923D-10 Lambda=-2.71238082D-06. Linear search not attempted -- option 19 set. TrRot= -0.000025 0.000032 -0.000138 1.342135 0.000029 -1.342129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91743 0.00000 0.00000 0.00249 0.00245 -0.91498 Y1 0.88472 -0.00001 0.00000 0.00178 0.00180 0.88652 Z1 -0.23455 -0.00002 0.00000 -0.00303 -0.00319 -0.23774 X2 3.43939 0.00000 0.00000 -0.00460 -0.00460 3.43478 Y2 4.25337 -0.00001 0.00000 0.00266 0.00291 4.25628 Z2 7.09335 0.00001 0.00000 0.00184 0.00156 7.09491 X3 -4.09084 0.00000 0.00000 0.00284 0.00283 -4.08801 Y3 -0.68891 0.00001 0.00000 -0.00046 -0.00045 -0.68936 Z3 0.25481 0.00000 0.00000 -0.00655 -0.00664 0.24816 X4 0.36611 0.00000 0.00000 0.00170 0.00169 0.36780 Y4 -1.74109 0.00000 0.00000 0.00050 0.00058 -1.74051 Z4 1.58374 0.00000 0.00000 -0.00419 -0.00428 1.57947 X5 -2.23317 0.00000 0.00000 0.00077 0.00073 -2.23244 Y5 4.07701 0.00000 0.00000 0.00038 0.00042 4.07743 Z5 0.80729 0.00000 0.00000 -0.00165 -0.00189 0.80541 X6 2.27670 0.00000 0.00000 0.00150 0.00147 2.27816 Y6 2.65283 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0.00000 0.00000 -0.00154 -0.00161 -3.68784 Z80 -2.85842 0.00000 0.00000 -0.00478 -0.00478 -2.86320 X81 -6.17337 0.00000 0.00000 0.00000 -0.00002 -6.17338 Y81 -6.60200 0.00001 0.00000 -0.00103 -0.00113 -6.60313 Z81 -3.36806 0.00000 0.00000 -0.00511 -0.00502 -3.37308 X82 -10.67996 0.00000 0.00000 0.00268 0.00267 -10.67729 Y82 -5.45865 0.00000 0.00000 -0.00300 -0.00306 -5.46171 Z82 -1.24671 0.00000 0.00000 0.00036 0.00045 -1.24626 X83 -11.96841 0.00000 0.00000 0.00442 0.00443 -11.96398 Y83 -5.29177 0.00000 0.00000 -0.00420 -0.00422 -5.29599 Z83 0.36135 0.00000 0.00000 0.00189 0.00198 0.36334 X84 -11.62893 0.00000 0.00000 0.00050 0.00048 -11.62845 Y84 -4.72133 0.00000 0.00000 -0.00265 -0.00277 -4.72410 Z84 -2.92892 0.00000 0.00000 0.00174 0.00181 -2.92711 X85 -10.33029 0.00000 0.00000 0.00305 0.00306 -10.32723 Y85 -7.47080 0.00001 0.00000 -0.00274 -0.00281 -7.47361 Z85 -1.55880 0.00000 0.00000 -0.00084 -0.00070 -1.55949 X86 0.73300 -0.00004 0.00000 0.00240 0.00233 0.73533 Y86 -0.23261 -0.00006 0.00000 0.02171 0.02155 -0.21106 Z86 -6.88478 -0.00012 0.00000 -0.00926 -0.00940 -6.89418 X87 0.39078 0.00002 0.00000 0.01215 0.01206 0.40284 Y87 3.16247 0.00009 0.00000 0.02125 0.02110 3.18357 Z87 -6.37949 0.00002 0.00000 0.00848 0.00825 -6.37124 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.026519 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-1.317677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489219 0.502619 -0.239767 2 17 0 1.743219 2.475238 3.589011 3 8 0 -2.163884 -0.335769 0.031378 4 8 0 0.189298 -0.837722 0.790367 5 7 0 -1.209359 2.206646 0.228920 6 7 0 1.188938 1.462758 -0.058006 7 6 0 -3.352610 0.170652 -0.081418 8 6 0 -4.481662 -0.688824 -0.285166 9 6 0 -5.726801 -0.096885 -0.351327 10 1 0 -6.598233 -0.718927 -0.511204 11 6 0 -5.938023 1.289948 -0.225926 12 6 0 -4.865329 2.115289 -0.041949 13 1 0 -4.996789 3.187940 0.052322 14 6 0 -3.560708 1.573531 0.020137 15 6 0 -2.481281 2.475419 0.224745 16 1 0 -2.768841 3.510280 0.393843 17 6 0 -0.218145 3.272701 0.495142 18 1 0 0.078321 3.174183 1.546813 19 6 0 -0.657774 4.704120 0.213283 20 1 0 -1.471290 5.000018 0.879592 21 1 0 -1.026209 4.779049 -0.817122 22 6 0 0.522895 5.659314 0.418989 23 1 0 0.802704 5.658438 1.478780 24 1 0 0.209087 6.676391 0.173291 25 6 0 1.735093 5.259911 -0.421296 26 1 0 2.567705 5.940312 -0.229016 27 1 0 1.489595 5.348480 -1.486096 28 6 0 2.168214 3.824475 -0.114412 29 1 0 3.015303 3.541883 -0.746422 30 1 0 2.485502 3.754144 0.931865 31 6 0 0.993677 2.888718 -0.350386 32 1 0 0.693329 2.952537 -1.403815 33 6 0 2.292493 1.025867 0.447362 34 1 0 3.135660 1.705691 0.538103 35 6 0 2.511735 -0.320946 0.865871 36 6 0 3.819897 -0.721548 1.184770 37 1 0 4.627467 -0.002884 1.102840 38 6 0 4.059876 -2.016362 1.561523 39 6 0 2.991249 -2.922777 1.630477 40 1 0 3.219425 -3.941706 1.914768 41 6 0 1.679939 -2.578333 1.352295 42 6 0 1.431721 -1.226969 0.982297 43 8 0 -0.381026 0.273826 -1.811420 44 1 0 5.063370 -2.348570 1.795511 45 1 0 -6.943247 1.688356 -0.281638 46 6 0 0.719287 0.673775 -3.183017 47 6 0 2.028385 0.773703 -2.711080 48 1 0 2.457915 1.764179 -2.593504 49 6 0 2.874252 -0.338228 -2.407494 50 6 0 2.356902 -1.633688 -2.211183 51 6 0 4.259274 -0.128928 -2.251844 52 6 0 3.204192 -2.683334 -1.902987 53 1 0 1.288495 -1.805227 -2.275606 54 6 0 5.100757 -1.186790 -1.970686 55 1 0 4.660057 0.871904 -2.371421 56 6 0 4.573837 -2.465721 -1.791000 57 1 0 2.797292 -3.672651 -1.732725 58 1 0 6.166252 -1.020075 -1.869381 59 1 0 5.232619 -3.291714 -1.550342 60 6 0 0.535024 -3.595166 1.428792 61 6 0 -4.286974 -2.201304 -0.447608 62 6 0 -0.193985 -3.666210 0.072718 63 1 0 -0.639218 -2.710232 -0.195463 64 1 0 0.499429 -3.970007 -0.717876 65 1 0 -0.995416 -4.409303 0.122526 66 6 0 -0.442368 -3.185247 2.546195 67 1 0 0.068884 -3.178934 3.513741 68 1 0 -0.858620 -2.195208 2.364023 69 1 0 -1.267572 -3.901891 2.600931 70 6 0 1.047381 -5.005794 1.749511 71 1 0 1.537628 -5.054651 2.726009 72 1 0 0.197844 -5.693271 1.773745 73 1 0 1.746456 -5.368451 0.989981 74 6 0 -3.664214 -2.786554 0.832271 75 1 0 -3.532874 -3.867742 0.721799 76 1 0 -2.691883 -2.343617 1.032970 77 1 0 -4.318725 -2.610177 1.691760 78 6 0 -3.374287 -2.478570 -1.658593 79 1 0 -3.843010 -2.116394 -2.578923 80 1 0 -2.404530 -1.995191 -1.547875 81 1 0 -3.212417 -3.556192 -1.761027 82 6 0 -5.616290 -2.927245 -0.694370 83 1 0 -6.309441 -2.809303 0.143741 84 1 0 -6.111098 -2.580895 -1.606542 85 1 0 -5.419002 -3.996225 -0.811120 86 1 0 0.437068 -0.222123 -3.721761 87 1 0 0.240820 1.582756 -3.525923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914617 0.0744675 0.0542576 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.1515908819 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.0422383136 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000073 0.000087 Ang= 0.02 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74490867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 4981. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 2929 1709. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 4981. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 4977 4896. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63237125 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000000246 0.000002123 0.000003074 2 17 -0.000000731 -0.000008659 0.000005457 3 8 -0.000005289 0.000001859 -0.000000993 4 8 0.000006058 -0.000002647 0.000000535 5 7 -0.000003279 -0.000000160 0.000002906 6 7 -0.000001427 0.000000694 0.000000514 7 6 0.000002751 0.000000305 0.000000758 8 6 -0.000002560 0.000000951 -0.000000725 9 6 0.000001481 0.000001476 0.000000361 10 1 -0.000000674 0.000000116 -0.000000184 11 6 -0.000000897 -0.000002086 0.000001451 12 6 0.000002489 0.000000468 0.000003089 13 1 0.000000749 -0.000001691 0.000001515 14 6 0.000000371 -0.000001117 0.000001815 15 6 0.000004292 -0.000000217 0.000003226 16 1 0.000001034 -0.000001765 0.000001839 17 6 -0.000000023 -0.000001349 0.000004055 18 1 -0.000000813 -0.000001690 -0.000000820 19 6 -0.000000444 0.000000075 0.000005808 20 1 0.000003668 -0.000001844 -0.000000405 21 1 0.000002183 0.000000288 0.000006455 22 6 0.000002465 -0.000001778 0.000008233 23 1 -0.000001635 -0.000001305 -0.000001886 24 1 0.000001333 -0.000001585 0.000003643 25 6 -0.000001755 0.000002924 0.000007046 26 1 -0.000002563 -0.000001144 0.000002805 27 1 0.000001437 0.000000415 0.000007231 28 6 -0.000000462 -0.000001491 0.000005657 29 1 -0.000001687 0.000001149 0.000003869 30 1 -0.000001311 -0.000000927 -0.000000896 31 6 0.000000395 0.000000637 0.000003903 32 1 0.000002095 -0.000000225 0.000002361 33 6 0.000000721 -0.000000361 0.000005915 34 1 -0.000000536 -0.000001815 -0.000000443 35 6 0.000000718 -0.000000948 -0.000001465 36 6 -0.000002871 0.000000496 -0.000000106 37 1 -0.000000028 0.000000023 0.000000047 38 6 0.000000198 -0.000002166 -0.000001686 39 6 -0.000001824 -0.000002190 -0.000003841 40 1 -0.000000397 -0.000001776 -0.000002011 41 6 0.000001072 -0.000002670 -0.000006741 42 6 -0.000003747 -0.000000155 -0.000000350 43 8 0.000008541 0.000001482 -0.000014883 44 1 -0.000001096 -0.000000676 -0.000001256 45 1 0.000001054 -0.000000700 0.000001109 46 6 -0.000064809 0.000019690 -0.000072605 47 6 0.000000944 -0.000002589 -0.000007398 48 1 -0.000004071 -0.000014621 0.000002005 49 6 0.000010225 -0.000021918 -0.000000021 50 6 0.000014790 -0.000005167 -0.000002029 51 6 -0.000001292 -0.000016911 0.000001157 52 6 0.000009517 0.000019922 -0.000004606 53 1 0.000029692 0.000001424 -0.000000461 54 6 -0.000019230 -0.000001763 -0.000001365 55 1 -0.000013071 -0.000025860 0.000002688 56 6 -0.000005809 0.000019870 -0.000006350 57 1 0.000019025 0.000027280 -0.000009415 58 1 -0.000026144 -0.000001718 -0.000001679 59 1 -0.000015435 0.000025208 -0.000004347 60 6 -0.000000023 -0.000001670 -0.000005237 61 6 -0.000000432 0.000000974 -0.000001830 62 6 0.000000457 0.000000913 -0.000005201 63 1 -0.000002130 0.000001987 -0.000001380 64 1 -0.000010182 -0.000000661 0.000007153 65 1 -0.000000781 -0.000000153 -0.000002132 66 6 -0.000000112 -0.000004956 -0.000004078 67 1 0.000000779 -0.000002282 0.000001247 68 1 -0.000001239 0.000003129 -0.000002006 69 1 -0.000000872 -0.000002566 -0.000002254 70 6 -0.000001095 -0.000002903 -0.000007221 71 1 0.000000436 -0.000001988 -0.000000892 72 1 -0.000001152 -0.000002473 -0.000003607 73 1 0.000001142 -0.000000807 -0.000005240 74 6 -0.000000455 -0.000001510 -0.000003956 75 1 0.000000592 0.000001099 -0.000001876 76 1 0.000002844 0.000000662 -0.000001856 77 1 0.000000018 -0.000000943 -0.000001837 78 6 -0.000000202 0.000001320 -0.000003744 79 1 0.000000247 0.000001027 -0.000000160 80 1 -0.000000217 0.000000433 -0.000001634 81 1 -0.000000187 0.000003338 -0.000001653 82 6 -0.000001127 0.000000669 -0.000004397 83 1 0.000000014 -0.000000216 -0.000001654 84 1 0.000000670 -0.000000237 0.000000576 85 1 -0.000000252 0.000002741 -0.000001665 86 1 0.000035543 0.000112561 0.000076681 87 1 0.000034576 -0.000100676 0.000028292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112561 RMS 0.000013955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20476 0.00010 0.00011 0.00025 0.00033 Eigenvalues --- 0.00051 0.00074 0.00082 0.00090 0.00094 Eigenvalues --- 0.00109 0.00116 0.00132 0.00154 0.00166 Eigenvalues --- 0.00175 0.00190 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00400 0.00455 Eigenvalues --- 0.00505 0.00525 0.00534 0.00552 0.00572 Eigenvalues --- 0.00635 0.00681 0.00772 0.00803 0.00846 Eigenvalues --- 0.00877 0.00990 0.01029 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01326 0.01357 0.01494 Eigenvalues --- 0.01551 0.01678 0.01705 0.01848 0.01937 Eigenvalues --- 0.02005 0.02040 0.02162 0.02176 0.02441 Eigenvalues --- 0.02489 0.02754 0.02870 0.02976 0.03240 Eigenvalues --- 0.03437 0.03580 0.03639 0.03779 0.03875 Eigenvalues --- 0.04316 0.04553 0.04586 0.04691 0.04871 Eigenvalues --- 0.04906 0.04980 0.05049 0.05322 0.05333 Eigenvalues --- 0.05403 0.05481 0.05522 0.05527 0.05542 Eigenvalues --- 0.05604 0.05667 0.05714 0.05751 0.05795 Eigenvalues --- 0.05833 0.05964 0.05969 0.05990 0.06306 Eigenvalues --- 0.06350 0.06531 0.06634 0.06693 0.06757 Eigenvalues --- 0.06884 0.06909 0.07133 0.07173 0.07388 Eigenvalues --- 0.07467 0.07655 0.07755 0.07972 0.08257 Eigenvalues --- 0.08457 0.08949 0.09065 0.09489 0.09641 Eigenvalues --- 0.09776 0.09911 0.10203 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12882 0.13182 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17269 0.17896 0.18115 0.18192 0.18345 Eigenvalues --- 0.18399 0.18435 0.19522 0.19545 0.19715 Eigenvalues --- 0.20073 0.20402 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23341 0.23881 Eigenvalues --- 0.24377 0.24835 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32414 0.32748 0.36467 0.37830 Eigenvalues --- 0.40175 0.41514 0.41733 0.42410 0.42540 Eigenvalues --- 0.43466 0.45779 0.46632 0.47758 0.48580 Eigenvalues --- 0.49864 0.50297 0.52323 0.55380 0.58856 Eigenvalues --- 0.61165 0.61765 0.62787 0.63693 0.64098 Eigenvalues --- 0.64764 0.66816 0.67893 0.68030 0.68338 Eigenvalues --- 0.69046 0.71027 0.71083 0.71674 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77111 0.78221 Eigenvalues --- 0.78977 0.79658 0.81113 0.81476 0.81619 Eigenvalues --- 0.81670 0.81786 0.82009 0.82397 0.83253 Eigenvalues --- 0.83816 0.84387 0.85006 0.85992 0.86485 Eigenvalues --- 0.87470 0.87567 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95937 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10455 Eigenvalues --- 1.14057 1.18821 1.20531 1.23327 1.28702 Eigenvalues --- 1.30147 1.30621 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56023 -0.55235 0.43697 -0.30327 -0.14237 Y46 Y43 Z3 Y47 Z86 1 0.13717 -0.10968 0.07624 0.07123 0.05541 RFO step: Lambda0=6.522560270D-16 Lambda=-2.87907505D-07. Linear search not attempted -- option 19 set. TrRot= -0.000001 0.000004 -0.000046 0.181895 -0.000017 -0.181893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91498 0.00000 0.00000 -0.00014 -0.00014 -0.91512 Y1 0.88652 0.00000 0.00000 -0.00010 -0.00010 0.88643 Z1 -0.23774 0.00000 0.00000 -0.00028 -0.00034 -0.23809 X2 3.43478 0.00000 0.00000 -0.00104 -0.00117 3.43361 Y2 4.25628 -0.00001 0.00000 -0.00041 -0.00042 4.25586 Z2 7.09491 0.00001 0.00000 -0.00002 0.00001 7.09491 X3 -4.08801 -0.00001 0.00000 -0.00034 -0.00034 -4.08835 Y3 -0.68936 0.00000 0.00000 0.00017 0.00017 -0.68919 Z3 0.24816 0.00000 0.00000 -0.00057 -0.00068 0.24748 X4 0.36780 0.00001 0.00000 -0.00057 -0.00059 0.36721 Y4 -1.74051 0.00000 0.00000 -0.00005 -0.00005 -1.74056 Z4 1.57947 0.00000 0.00000 0.00012 0.00007 1.57954 X5 -2.23244 0.00000 0.00000 -0.00015 -0.00017 -2.23261 Y5 4.07743 0.00000 0.00000 0.00009 0.00009 4.07752 Z5 0.80541 0.00000 0.00000 -0.00091 -0.00098 0.80442 X6 2.27816 0.00000 0.00000 -0.00011 -0.00012 2.27804 Y6 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-4.61268 0.00000 0.00000 -0.00157 -0.00151 -4.61419 Y80 -3.68784 0.00000 0.00000 -0.00057 -0.00057 -3.68841 Z80 -2.86320 0.00000 0.00000 -0.00008 -0.00022 -2.86342 X81 -6.17338 0.00000 0.00000 -0.00158 -0.00151 -6.17489 Y81 -6.60313 0.00000 0.00000 -0.00085 -0.00085 -6.60398 Z81 -3.37308 0.00000 0.00000 0.00167 0.00150 -3.37158 X82 -10.67729 0.00000 0.00000 -0.00086 -0.00083 -10.67812 Y82 -5.46171 0.00000 0.00000 -0.00021 -0.00023 -5.46194 Z82 -1.24626 0.00000 0.00000 0.00307 0.00283 -1.24343 X83 -11.96398 0.00000 0.00000 -0.00025 -0.00024 -11.96422 Y83 -5.29599 0.00000 0.00000 0.00043 0.00040 -5.29559 Z83 0.36334 0.00000 0.00000 0.00351 0.00325 0.36658 X84 -11.62845 0.00000 0.00000 -0.00152 -0.00146 -11.62991 Y84 -4.72410 0.00000 0.00000 -0.00092 -0.00094 -4.72504 Z84 -2.92711 0.00000 0.00000 0.00314 0.00289 -2.92423 X85 -10.32723 0.00000 0.00000 -0.00096 -0.00091 -10.32814 Y85 -7.47361 0.00000 0.00000 -0.00032 -0.00034 -7.47395 Z85 -1.55949 0.00000 0.00000 0.00376 0.00352 -1.55598 X86 0.73533 0.00004 0.00000 0.00140 0.00151 0.73684 Y86 -0.21106 0.00011 0.00000 -0.00099 -0.00096 -0.21202 Z86 -6.89418 0.00008 0.00000 0.00098 0.00095 -6.89323 X87 0.40284 0.00003 0.00000 0.00017 0.00026 0.40310 Y87 3.18357 -0.00010 0.00000 -0.00157 -0.00155 3.18203 Z87 -6.37124 0.00003 0.00000 -0.00042 -0.00045 -6.37169 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005086 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.491523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489196 0.502640 -0.239911 2 17 0 1.742439 2.474479 3.589517 3 8 0 -2.164087 -0.335464 0.030760 4 8 0 0.188811 -0.837842 0.790393 5 7 0 -1.209222 2.206781 0.228510 6 7 0 1.189051 1.462523 -0.057634 7 6 0 -3.352744 0.171114 -0.082010 8 6 0 -4.481952 -0.688234 -0.285492 9 6 0 -5.727004 -0.096127 -0.351720 10 1 0 -6.598544 -0.718076 -0.511396 11 6 0 -5.938007 1.290764 -0.226615 12 6 0 -4.865179 2.115973 -0.042816 13 1 0 -4.996473 3.188657 0.051288 14 6 0 -3.560635 1.574031 0.019354 15 6 0 -2.481095 2.475761 0.224024 16 1 0 -2.768516 3.510680 0.392985 17 6 0 -0.217938 3.272674 0.495077 18 1 0 0.078122 3.174075 1.546850 19 6 0 -0.657233 4.704169 0.213101 20 1 0 -1.470970 5.000163 0.879082 21 1 0 -1.025230 4.779196 -0.817445 22 6 0 0.523494 5.659165 0.419336 23 1 0 0.802864 5.658183 1.479233 24 1 0 0.209949 6.676304 0.173567 25 6 0 1.735958 5.259620 -0.420478 26 1 0 2.568600 5.939867 -0.227807 27 1 0 1.490911 5.348315 -1.485363 28 6 0 2.168720 3.824087 -0.113535 29 1 0 3.016005 3.541413 -0.745239 30 1 0 2.485598 3.753622 0.932852 31 6 0 0.994127 2.888530 -0.350007 32 1 0 0.694191 2.952445 -1.403546 33 6 0 2.292387 1.025399 0.448003 34 1 0 3.135634 1.705076 0.539080 35 6 0 2.511319 -0.321533 0.866295 36 6 0 3.819350 -0.722425 1.185323 37 1 0 4.627045 -0.003858 1.103763 38 6 0 4.059064 -2.017409 1.561678 39 6 0 2.990292 -2.923689 1.630111 40 1 0 3.218261 -3.942755 1.914081 41 6 0 1.679078 -2.578944 1.351844 42 6 0 1.431136 -1.227409 0.982287 43 8 0 -0.380469 0.273778 -1.811503 44 1 0 5.062464 -2.349846 1.795733 45 1 0 -6.943175 1.689311 -0.282366 46 6 0 0.720224 0.673648 -3.182748 47 6 0 2.029212 0.773690 -2.710600 48 1 0 2.458600 1.764176 -2.592760 49 6 0 2.875296 -0.338105 -2.407061 50 6 0 2.358543 -1.633849 -2.211312 51 6 0 4.260114 -0.128201 -2.250839 52 6 0 3.206233 -2.683081 -1.903016 53 1 0 1.290307 -1.805971 -2.276242 54 6 0 5.102001 -1.185628 -1.969551 55 1 0 4.660403 0.872828 -2.370015 56 6 0 4.575670 -2.464800 -1.790356 57 1 0 2.799819 -3.672628 -1.733202 58 1 0 6.167316 -1.018372 -1.867740 59 1 0 5.234734 -3.290456 -1.549533 60 6 0 0.533959 -3.595570 1.428059 61 6 0 -4.287498 -2.200775 -0.447576 62 6 0 -0.195426 -3.665810 0.072152 63 1 0 -0.640462 -2.709605 -0.195530 64 1 0 0.497698 -3.969490 -0.718723 65 1 0 -0.997047 -4.408703 0.121860 66 6 0 -0.443034 -3.185960 2.545929 67 1 0 0.068447 -3.180361 3.513363 68 1 0 -0.859000 -2.195670 2.364420 69 1 0 -1.268474 -3.902351 2.600451 70 6 0 1.046085 -5.006482 1.747924 71 1 0 1.536422 -5.056010 2.724345 72 1 0 0.196424 -5.693821 1.771841 73 1 0 1.745020 -5.368810 0.988101 74 6 0 -3.664492 -2.785757 0.832308 75 1 0 -3.533242 -3.866976 0.722070 76 1 0 -2.692084 -2.342838 1.032685 77 1 0 -4.318811 -2.609131 1.691894 78 6 0 -3.375159 -2.478441 -1.658735 79 1 0 -3.844119 -2.116491 -2.579033 80 1 0 -2.405336 -1.995094 -1.548429 81 1 0 -3.213375 -3.556095 -1.760918 82 6 0 -5.616965 -2.926629 -0.693799 83 1 0 -6.309900 -2.808347 0.144445 84 1 0 -6.111956 -2.580514 -1.605959 85 1 0 -5.419826 -3.995664 -0.810265 86 1 0 0.438312 -0.222284 -3.721147 87 1 0 0.241586 1.582249 -3.525895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914667 0.0744606 0.0542531 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.0704004411 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.9610519292 Hartrees. ------------------------------------------------------------------------------ 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= 87. 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000078 0.000050 Ang= -0.01 deg. 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= 74520768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 4967. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1477 764. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 4967. Iteration 1 A^-1*A deviation from orthogonality is 6.13D-15 for 1477 764. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63237155 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000820 -0.000000981 -0.000000932 2 17 -0.000000260 -0.000008754 0.000005227 3 8 -0.000003584 0.000000204 -0.000001305 4 8 -0.000003291 -0.000001394 -0.000000459 5 7 0.000001693 -0.000000113 0.000003093 6 7 0.000000207 -0.000001545 0.000004041 7 6 0.000000083 -0.000001525 0.000000639 8 6 -0.000000307 0.000001705 -0.000000640 9 6 0.000001425 -0.000001085 -0.000000041 10 1 0.000001981 0.000000786 -0.000000138 11 6 0.000000701 0.000002138 0.000001944 12 6 0.000000386 -0.000001630 0.000002729 13 1 0.000000318 0.000000426 0.000001665 14 6 -0.000001819 0.000000543 0.000002130 15 6 -0.000000625 -0.000000336 0.000003391 16 1 -0.000000322 -0.000000217 0.000001808 17 6 0.000000403 -0.000001081 0.000004311 18 1 0.000000923 -0.000000106 0.000002368 19 6 0.000000502 -0.000000987 0.000006204 20 1 0.000000011 -0.000000433 0.000002943 21 1 0.000000187 0.000000204 0.000002215 22 6 0.000000694 -0.000000869 0.000007126 23 1 0.000000461 -0.000000956 0.000003369 24 1 0.000000450 -0.000000372 0.000003530 25 6 0.000000048 0.000000378 0.000006884 26 1 0.000000594 -0.000000063 0.000003233 27 1 0.000000223 0.000000384 0.000002812 28 6 0.000000731 -0.000000466 0.000004966 29 1 -0.000000178 0.000000324 0.000001985 30 1 0.000000259 -0.000000936 0.000002215 31 6 -0.000000091 0.000000024 0.000004204 32 1 -0.000000269 0.000001136 0.000001887 33 6 0.000000111 0.000000324 0.000000653 34 1 0.000000032 -0.000000245 0.000000810 35 6 0.000000128 -0.000002198 -0.000001156 36 6 0.000000469 -0.000001646 -0.000000725 37 1 0.000000134 -0.000000858 0.000000153 38 6 0.000000013 -0.000002336 -0.000002317 39 6 0.000000070 -0.000002109 -0.000002862 40 1 0.000000152 -0.000001065 -0.000001892 41 6 -0.000000382 -0.000001597 -0.000001672 42 6 0.000001471 -0.000001172 -0.000001230 43 8 -0.000004377 0.000004437 0.000003332 44 1 0.000000113 -0.000001290 -0.000001010 45 1 0.000002130 -0.000000134 0.000000954 46 6 0.000008374 -0.000001583 0.000012712 47 6 -0.000004152 0.000002228 -0.000001004 48 1 -0.000002831 -0.000003341 -0.000000399 49 6 -0.000006159 0.000009080 -0.000000525 50 6 -0.000003038 0.000012729 -0.000001640 51 6 -0.000001529 0.000010209 -0.000000387 52 6 -0.000001975 -0.000001367 -0.000002861 53 1 -0.000005838 0.000000782 0.000000111 54 6 0.000003565 -0.000001922 -0.000000195 55 1 0.000001454 0.000003740 0.000000949 56 6 0.000002539 0.000002791 -0.000002647 57 1 -0.000001508 0.000000546 -0.000000782 58 1 0.000005853 0.000001489 0.000000316 59 1 0.000003949 -0.000003153 -0.000000810 60 6 -0.000000167 -0.000002254 -0.000004333 61 6 -0.000000693 -0.000000544 -0.000002941 62 6 -0.000000247 -0.000000503 -0.000004307 63 1 0.000000290 0.000001348 -0.000001544 64 1 0.000003540 0.000000243 -0.000005862 65 1 -0.000000273 -0.000000579 -0.000002568 66 6 -0.000000308 -0.000003163 -0.000003820 67 1 -0.000000187 -0.000002045 -0.000001868 68 1 -0.000000118 -0.000001034 -0.000001349 69 1 -0.000000132 -0.000001377 -0.000002061 70 6 -0.000000279 -0.000002371 -0.000006218 71 1 -0.000000171 -0.000001479 -0.000002717 72 1 -0.000000198 -0.000000975 -0.000003052 73 1 -0.000000198 -0.000000783 -0.000002826 74 6 -0.000000326 0.000000212 -0.000003225 75 1 -0.000000805 -0.000000730 -0.000001950 76 1 -0.000001618 -0.000000291 -0.000001688 77 1 0.000000689 -0.000000694 -0.000002378 78 6 -0.000000541 0.000003397 -0.000002154 79 1 0.000000382 0.000001240 0.000000002 80 1 -0.000001360 0.000000634 -0.000000599 81 1 -0.000000098 0.000000058 -0.000001630 82 6 0.000000099 0.000002573 -0.000003108 83 1 0.000001124 0.000000267 -0.000002749 84 1 0.000000687 0.000000899 -0.000000080 85 1 -0.000000158 -0.000000267 -0.000002116 86 1 -0.000006317 -0.000005949 -0.000018492 87 1 0.000006263 0.000007424 0.000006356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018492 RMS 0.000002982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20476 0.00010 0.00010 0.00025 0.00032 Eigenvalues --- 0.00051 0.00072 0.00082 0.00090 0.00093 Eigenvalues --- 0.00109 0.00116 0.00135 0.00154 0.00166 Eigenvalues --- 0.00175 0.00190 0.00232 0.00241 0.00283 Eigenvalues --- 0.00288 0.00325 0.00342 0.00400 0.00455 Eigenvalues --- 0.00505 0.00525 0.00534 0.00552 0.00572 Eigenvalues --- 0.00635 0.00681 0.00772 0.00803 0.00845 Eigenvalues --- 0.00877 0.00990 0.01029 0.01185 0.01215 Eigenvalues --- 0.01265 0.01300 0.01326 0.01358 0.01494 Eigenvalues --- 0.01551 0.01678 0.01705 0.01848 0.01937 Eigenvalues --- 0.02006 0.02040 0.02162 0.02176 0.02442 Eigenvalues --- 0.02490 0.02756 0.02874 0.02976 0.03240 Eigenvalues --- 0.03438 0.03580 0.03639 0.03779 0.03876 Eigenvalues --- 0.04317 0.04553 0.04587 0.04691 0.04871 Eigenvalues --- 0.04906 0.04980 0.05049 0.05322 0.05333 Eigenvalues --- 0.05403 0.05481 0.05522 0.05527 0.05542 Eigenvalues --- 0.05604 0.05667 0.05714 0.05752 0.05795 Eigenvalues --- 0.05834 0.05964 0.05969 0.05991 0.06306 Eigenvalues --- 0.06350 0.06531 0.06635 0.06693 0.06757 Eigenvalues --- 0.06884 0.06909 0.07133 0.07173 0.07388 Eigenvalues --- 0.07467 0.07655 0.07755 0.07972 0.08257 Eigenvalues --- 0.08457 0.08949 0.09065 0.09489 0.09641 Eigenvalues --- 0.09776 0.09911 0.10202 0.10285 0.10763 Eigenvalues --- 0.10795 0.10835 0.10882 0.10956 0.10985 Eigenvalues --- 0.11127 0.11153 0.11201 0.11529 0.12055 Eigenvalues --- 0.12189 0.12278 0.12459 0.12521 0.12650 Eigenvalues --- 0.12735 0.12882 0.13182 0.13500 0.15249 Eigenvalues --- 0.15496 0.16051 0.16505 0.16975 0.17084 Eigenvalues --- 0.17270 0.17896 0.18115 0.18192 0.18346 Eigenvalues --- 0.18399 0.18435 0.19522 0.19547 0.19715 Eigenvalues --- 0.20073 0.20402 0.20624 0.21371 0.21776 Eigenvalues --- 0.22367 0.22879 0.23143 0.23341 0.23881 Eigenvalues --- 0.24377 0.24835 0.25111 0.25308 0.26937 Eigenvalues --- 0.27526 0.28938 0.30133 0.30432 0.30970 Eigenvalues --- 0.31371 0.32416 0.32748 0.36467 0.37830 Eigenvalues --- 0.40175 0.41515 0.41733 0.42410 0.42541 Eigenvalues --- 0.43466 0.45779 0.46632 0.47758 0.48581 Eigenvalues --- 0.49864 0.50298 0.52323 0.55380 0.58856 Eigenvalues --- 0.61165 0.61764 0.62787 0.63694 0.64098 Eigenvalues --- 0.64768 0.66816 0.67893 0.68030 0.68338 Eigenvalues --- 0.69047 0.71027 0.71083 0.71675 0.72811 Eigenvalues --- 0.73076 0.75446 0.76414 0.77112 0.78221 Eigenvalues --- 0.78978 0.79658 0.81113 0.81476 0.81619 Eigenvalues --- 0.81670 0.81786 0.82009 0.82397 0.83253 Eigenvalues --- 0.83816 0.84387 0.85006 0.85993 0.86485 Eigenvalues --- 0.87470 0.87567 0.87661 0.87926 0.88007 Eigenvalues --- 0.88736 0.89118 0.94353 0.94569 0.95937 Eigenvalues --- 0.98711 0.99740 1.00945 1.03019 1.04270 Eigenvalues --- 1.08614 1.09012 1.09744 1.10114 1.10455 Eigenvalues --- 1.14057 1.18822 1.20531 1.23327 1.28702 Eigenvalues --- 1.30147 1.30621 1.31162 1.35732 1.42588 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Z47 1 0.56023 -0.55233 0.43699 -0.30327 -0.14235 Y46 Y43 Z3 Y47 Z86 1 0.13714 -0.10968 0.07625 0.07121 0.05543 RFO step: Lambda0=9.709677506D-12 Lambda=-2.49733219D-08. Linear search not attempted -- option 19 set. TrRot= -0.000012 0.000000 0.000012 0.000001 -0.000006 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91512 0.00000 0.00000 -0.00003 -0.00004 -0.91516 Y1 0.88643 0.00000 0.00000 -0.00010 -0.00010 0.88633 Z1 -0.23809 0.00000 0.00000 -0.00012 -0.00011 -0.23820 X2 3.43361 0.00000 0.00000 -0.00062 -0.00068 3.43293 Y2 4.25586 -0.00001 0.00000 -0.00031 -0.00031 4.25555 Z2 7.09491 0.00001 0.00000 -0.00014 -0.00011 7.09480 X3 -4.08835 0.00000 0.00000 -0.00009 -0.00011 -4.08846 Y3 -0.68919 0.00000 0.00000 -0.00001 -0.00002 -0.68921 Z3 0.24748 0.00000 0.00000 -0.00013 -0.00014 0.24733 X4 0.36721 0.00000 0.00000 -0.00010 -0.00012 0.36710 Y4 -1.74056 0.00000 0.00000 -0.00017 -0.00017 -1.74072 Z4 1.57954 0.00000 0.00000 -0.00012 -0.00011 1.57943 X5 -2.23261 0.00000 0.00000 0.00007 0.00005 -2.23256 Y5 4.07752 0.00000 0.00000 -0.00002 -0.00003 4.07749 Z5 0.80442 0.00000 0.00000 -0.00017 -0.00017 0.80425 X6 2.27804 0.00000 0.00000 0.00001 -0.00001 2.27803 Y6 2.65467 0.00000 0.00000 -0.00016 -0.00016 2.65451 Z6 0.14130 0.00000 0.00000 -0.00003 -0.00001 0.14129 X7 -6.32783 0.00000 0.00000 -0.00007 -0.00009 -6.32791 Y7 0.29690 0.00000 0.00000 0.00005 0.00004 0.29693 Z7 0.10681 0.00000 0.00000 0.00002 0.00000 0.10681 X8 -8.48229 0.00000 0.00000 -0.00016 -0.00017 -8.48246 Y8 -1.28926 0.00000 0.00000 0.00009 0.00008 -1.28919 Z8 -0.31855 0.00000 0.00000 0.00033 0.00029 -0.31826 X9 -10.82558 0.00000 0.00000 -0.00011 -0.00012 -10.82570 Y9 -0.14456 0.00000 0.00000 0.00018 0.00017 -0.14439 Z9 -0.36289 0.00000 0.00000 0.00035 0.00029 -0.36260 X10 -12.48773 0.00000 0.00000 -0.00016 -0.00017 -12.48790 Y10 -1.29058 0.00000 0.00000 0.00021 0.00020 -1.29038 Z10 -0.69277 0.00000 0.00000 0.00055 0.00049 -0.69228 X11 -11.19571 0.00000 0.00000 0.00001 0.00000 -11.19571 Y11 2.46705 0.00000 0.00000 0.00023 0.00022 2.46727 Z11 -0.00763 0.00000 0.00000 0.00011 0.00006 -0.00757 X12 -9.14890 0.00000 0.00000 0.00008 0.00006 -9.14884 Y12 3.99135 0.00000 0.00000 0.00017 0.00016 3.99151 Z12 0.37924 0.00000 0.00000 -0.00008 -0.00012 0.37911 X13 -9.37496 0.00000 0.00000 0.00018 0.00015 -9.37480 Y13 6.01095 0.00000 0.00000 0.00020 0.00019 6.01114 Z13 0.64817 0.00000 0.00000 -0.00021 -0.00026 0.64791 X14 -6.69238 0.00000 0.00000 0.00003 0.00001 -6.69236 Y14 2.94066 0.00000 0.00000 0.00008 0.00007 2.94073 Z14 0.41849 0.00000 0.00000 -0.00010 -0.00013 0.41836 X15 -4.63096 0.00000 0.00000 0.00008 0.00006 -4.63090 Y15 4.60759 0.00000 0.00000 0.00004 0.00003 4.60762 Z15 0.85085 0.00000 0.00000 -0.00021 -0.00023 0.85063 X16 -5.15083 0.00000 0.00000 0.00013 0.00010 -5.15073 Y16 6.55243 0.00000 0.00000 0.00007 0.00006 6.55250 Z16 1.26204 0.00000 0.00000 -0.00031 -0.00033 1.26171 X17 -0.33339 0.00000 0.00000 0.00009 0.00007 -0.33332 Y17 6.05079 0.00000 0.00000 -0.00001 -0.00001 6.05078 Z17 1.36937 0.00000 0.00000 -0.00026 -0.00025 1.36912 X18 0.25056 0.00000 0.00000 0.00005 0.00001 0.25057 Y18 5.77312 0.00000 0.00000 0.00014 0.00014 5.77326 Z18 3.33915 0.00000 0.00000 -0.00022 -0.00021 3.33894 X19 -1.14426 0.00000 0.00000 0.00017 0.00014 -1.14412 Y19 8.78399 0.00000 0.00000 -0.00002 -0.00002 8.78397 Z19 0.96570 0.00001 0.00000 -0.00052 -0.00051 0.96519 X20 -2.65967 0.00000 0.00000 0.00017 0.00013 -2.65954 Y20 9.30208 0.00000 0.00000 0.00015 0.00014 9.30222 Z20 2.26820 0.00000 0.00000 -0.00058 -0.00059 2.26761 X21 -1.86403 0.00000 0.00000 0.00020 0.00018 -1.86385 Y21 9.01666 0.00000 0.00000 -0.00019 -0.00019 9.01647 Z21 -0.96408 0.00000 0.00000 -0.00055 -0.00055 -0.96463 X22 1.10936 0.00000 0.00000 0.00021 0.00017 1.10954 Y22 10.54961 0.00000 0.00000 -0.00003 -0.00003 10.54958 Z22 1.40277 0.00001 0.00000 -0.00067 -0.00065 1.40212 X23 1.66377 0.00000 0.00000 0.00019 0.00015 1.66392 Y23 10.45584 0.00000 0.00000 0.00015 0.00016 10.45600 Z23 3.39632 0.00000 0.00000 -0.00065 -0.00063 3.39569 X24 0.52942 0.00000 0.00000 0.00025 0.00022 0.52963 Y24 12.49542 0.00000 0.00000 -0.00005 -0.00005 12.49537 Z24 1.03026 0.00000 0.00000 -0.00086 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0.00000 0.00000 -0.00011 -0.00014 -1.59817 Y68 -4.41525 0.00000 0.00000 -0.00078 -0.00079 -4.41604 Z68 4.46676 0.00000 0.00000 -0.00040 -0.00040 4.46636 X69 -2.39709 0.00000 0.00000 -0.00022 -0.00025 -2.39734 Y69 -7.64957 0.00000 0.00000 -0.00085 -0.00085 -7.65042 Z69 4.78307 0.00000 0.00000 -0.00132 -0.00132 4.78175 X70 1.93460 0.00000 0.00000 0.00014 0.00013 1.93472 Y70 -9.70382 0.00000 0.00000 -0.00038 -0.00038 -9.70420 Z70 3.02342 -0.00001 0.00000 -0.00125 -0.00123 3.02219 X71 2.88464 0.00000 0.00000 -0.00009 -0.00011 2.88453 Y71 -9.88601 0.00000 0.00000 -0.00073 -0.00073 -9.88674 Z71 4.84996 0.00000 0.00000 -0.00117 -0.00114 4.84882 X72 0.31719 0.00000 0.00000 0.00021 0.00020 0.31739 Y72 -10.98875 0.00000 0.00000 -0.00047 -0.00047 -10.98922 Z72 3.03421 0.00000 0.00000 -0.00174 -0.00173 3.03248 X73 3.22953 0.00000 0.00000 0.00037 0.00036 3.22989 Y73 -10.33744 0.00000 0.00000 0.00002 0.00002 -10.33742 Z73 1.54130 0.00000 0.00000 -0.00122 -0.00119 1.54011 X74 -6.94815 0.00000 0.00000 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-4.61477 Y80 -3.68841 0.00000 0.00000 -0.00041 -0.00041 -3.68882 Z80 -2.86342 0.00000 0.00000 0.00021 0.00020 -2.86322 X81 -6.17489 0.00000 0.00000 -0.00076 -0.00075 -6.17564 Y81 -6.60398 0.00000 0.00000 -0.00041 -0.00042 -6.60440 Z81 -3.37158 0.00000 0.00000 0.00075 0.00073 -3.37086 X82 -10.67812 0.00000 0.00000 -0.00046 -0.00046 -10.67858 Y82 -5.46194 0.00000 0.00000 0.00006 0.00005 -5.46189 Z82 -1.24343 0.00000 0.00000 0.00114 0.00109 -1.24233 X83 -11.96422 0.00000 0.00000 -0.00025 -0.00026 -11.96448 Y83 -5.29559 0.00000 0.00000 0.00037 0.00035 -5.29523 Z83 0.36658 0.00000 0.00000 0.00127 0.00121 0.36780 X84 -11.62991 0.00000 0.00000 -0.00063 -0.00062 -11.63053 Y84 -4.72504 0.00000 0.00000 -0.00014 -0.00015 -4.72519 Z84 -2.92423 0.00000 0.00000 0.00116 0.00110 -2.92313 X85 -10.32814 0.00000 0.00000 -0.00060 -0.00060 -10.32874 Y85 -7.47395 0.00000 0.00000 0.00000 -0.00001 -7.47396 Z85 -1.55598 0.00000 0.00000 0.00140 0.00135 -1.55463 X86 0.73684 -0.00001 0.00000 0.00017 0.00019 0.73704 Y86 -0.21202 -0.00001 0.00000 0.00009 0.00009 -0.21194 Z86 -6.89323 -0.00002 0.00000 -0.00038 -0.00036 -6.89359 X87 0.40310 0.00001 0.00000 0.00022 0.00024 0.40334 Y87 3.18203 0.00001 0.00000 0.00015 0.00015 3.18217 Z87 -6.37169 0.00001 0.00000 0.00008 0.00010 -6.37160 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.273835D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489196 0.502640 -0.239911 2 17 0 1.742439 2.474479 3.589517 3 8 0 -2.164087 -0.335464 0.030760 4 8 0 0.188811 -0.837842 0.790393 5 7 0 -1.209222 2.206781 0.228510 6 7 0 1.189051 1.462523 -0.057634 7 6 0 -3.352744 0.171114 -0.082010 8 6 0 -4.481952 -0.688234 -0.285492 9 6 0 -5.727004 -0.096127 -0.351720 10 1 0 -6.598544 -0.718076 -0.511396 11 6 0 -5.938007 1.290764 -0.226615 12 6 0 -4.865179 2.115973 -0.042816 13 1 0 -4.996473 3.188657 0.051288 14 6 0 -3.560635 1.574031 0.019354 15 6 0 -2.481095 2.475761 0.224024 16 1 0 -2.768516 3.510680 0.392985 17 6 0 -0.217938 3.272674 0.495077 18 1 0 0.078122 3.174075 1.546850 19 6 0 -0.657233 4.704169 0.213101 20 1 0 -1.470970 5.000163 0.879082 21 1 0 -1.025230 4.779196 -0.817445 22 6 0 0.523494 5.659165 0.419336 23 1 0 0.802864 5.658183 1.479233 24 1 0 0.209949 6.676304 0.173567 25 6 0 1.735958 5.259620 -0.420478 26 1 0 2.568600 5.939867 -0.227807 27 1 0 1.490911 5.348315 -1.485363 28 6 0 2.168720 3.824087 -0.113535 29 1 0 3.016005 3.541413 -0.745239 30 1 0 2.485598 3.753622 0.932852 31 6 0 0.994127 2.888530 -0.350007 32 1 0 0.694191 2.952445 -1.403546 33 6 0 2.292387 1.025399 0.448003 34 1 0 3.135634 1.705076 0.539080 35 6 0 2.511319 -0.321533 0.866295 36 6 0 3.819350 -0.722425 1.185323 37 1 0 4.627045 -0.003858 1.103763 38 6 0 4.059064 -2.017409 1.561678 39 6 0 2.990292 -2.923689 1.630111 40 1 0 3.218261 -3.942755 1.914081 41 6 0 1.679078 -2.578944 1.351844 42 6 0 1.431136 -1.227409 0.982287 43 8 0 -0.380469 0.273778 -1.811503 44 1 0 5.062464 -2.349846 1.795733 45 1 0 -6.943175 1.689311 -0.282366 46 6 0 0.720224 0.673648 -3.182748 47 6 0 2.029212 0.773690 -2.710600 48 1 0 2.458600 1.764176 -2.592760 49 6 0 2.875296 -0.338105 -2.407061 50 6 0 2.358543 -1.633849 -2.211312 51 6 0 4.260114 -0.128201 -2.250839 52 6 0 3.206233 -2.683081 -1.903016 53 1 0 1.290307 -1.805971 -2.276242 54 6 0 5.102001 -1.185628 -1.969551 55 1 0 4.660403 0.872828 -2.370015 56 6 0 4.575670 -2.464800 -1.790356 57 1 0 2.799819 -3.672628 -1.733202 58 1 0 6.167316 -1.018372 -1.867740 59 1 0 5.234734 -3.290456 -1.549533 60 6 0 0.533959 -3.595570 1.428059 61 6 0 -4.287498 -2.200775 -0.447576 62 6 0 -0.195426 -3.665810 0.072152 63 1 0 -0.640462 -2.709605 -0.195530 64 1 0 0.497698 -3.969490 -0.718723 65 1 0 -0.997047 -4.408703 0.121860 66 6 0 -0.443034 -3.185960 2.545929 67 1 0 0.068447 -3.180361 3.513363 68 1 0 -0.859000 -2.195670 2.364420 69 1 0 -1.268474 -3.902351 2.600451 70 6 0 1.046085 -5.006482 1.747924 71 1 0 1.536422 -5.056010 2.724345 72 1 0 0.196424 -5.693821 1.771841 73 1 0 1.745020 -5.368810 0.988101 74 6 0 -3.664492 -2.785757 0.832308 75 1 0 -3.533242 -3.866976 0.722070 76 1 0 -2.692084 -2.342838 1.032685 77 1 0 -4.318811 -2.609131 1.691894 78 6 0 -3.375159 -2.478441 -1.658735 79 1 0 -3.844119 -2.116491 -2.579033 80 1 0 -2.405336 -1.995094 -1.548429 81 1 0 -3.213375 -3.556095 -1.760918 82 6 0 -5.616965 -2.926629 -0.693799 83 1 0 -6.309900 -2.808347 0.144445 84 1 0 -6.111956 -2.580514 -1.605959 85 1 0 -5.419826 -3.995664 -0.810265 86 1 0 0.438312 -0.222284 -3.721147 87 1 0 0.241586 1.582249 -3.525895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914667 0.0744606 0.0542531 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75853-101.60934 -27.53707 -23.62008 -23.60278 Alpha occ. eigenvalues -- -23.59248 -19.31551 -19.26386 -19.24524 -14.49092 Alpha occ. eigenvalues -- -14.48845 -10.37206 -10.37071 -10.36915 -10.36551 Alpha occ. eigenvalues -- -10.34085 -10.34065 -10.33845 -10.33678 -10.32000 Alpha occ. eigenvalues -- -10.31167 -10.30988 -10.30984 -10.30892 -10.30531 Alpha occ. eigenvalues -- -10.30380 -10.30372 -10.30286 -10.30284 -10.30203 Alpha occ. eigenvalues -- -10.30174 -10.30084 -10.30014 -10.29882 -10.29713 Alpha occ. eigenvalues -- -10.29363 -10.29156 -10.29060 -10.28680 -10.28552 Alpha occ. eigenvalues -- -10.28525 -10.26811 -10.26721 -10.26237 -10.26179 Alpha occ. eigenvalues -- -10.26116 -10.25883 -9.47774 -7.22064 -7.22061 Alpha occ. eigenvalues -- -7.22048 -3.34774 -2.22841 -2.19391 -2.17637 Alpha occ. eigenvalues -- -1.14932 -1.13888 -1.08949 -1.07728 -1.06243 Alpha occ. eigenvalues -- -0.98895 -0.97496 -0.96890 -0.95125 -0.92632 Alpha occ. eigenvalues -- -0.92446 -0.92178 -0.88968 -0.87876 -0.86927 Alpha occ. eigenvalues -- -0.85407 -0.84873 -0.84831 -0.83889 -0.83422 Alpha occ. eigenvalues -- -0.79542 -0.78607 -0.78488 -0.77983 -0.77677 Alpha occ. eigenvalues -- -0.77034 -0.76731 -0.75177 -0.72886 -0.72434 Alpha occ. eigenvalues -- -0.72090 -0.71999 -0.71367 -0.68374 -0.68087 Alpha occ. eigenvalues -- -0.67384 -0.66108 -0.65478 -0.64542 -0.63172 Alpha occ. eigenvalues -- -0.63046 -0.61371 -0.60936 -0.60335 -0.59506 Alpha occ. eigenvalues -- -0.59158 -0.57902 -0.57249 -0.57119 -0.56643 Alpha occ. eigenvalues -- -0.56313 -0.56019 -0.55640 -0.55284 -0.54945 Alpha occ. eigenvalues -- -0.54349 -0.54144 -0.53758 -0.53588 -0.53360 Alpha occ. eigenvalues -- -0.52816 -0.52510 -0.52333 -0.52106 -0.52036 Alpha occ. eigenvalues -- -0.51675 -0.51011 -0.50405 -0.50166 -0.49795 Alpha occ. eigenvalues -- -0.48737 -0.48534 -0.48207 -0.47820 -0.47646 Alpha occ. eigenvalues -- -0.47287 -0.46838 -0.46327 -0.46162 -0.45791 Alpha occ. eigenvalues -- -0.45728 -0.45465 -0.45251 -0.45169 -0.45034 Alpha occ. eigenvalues -- -0.44817 -0.44415 -0.44319 -0.43860 -0.43480 Alpha occ. eigenvalues -- -0.43342 -0.43075 -0.42744 -0.42557 -0.42036 Alpha occ. eigenvalues -- -0.41677 -0.41157 -0.41132 -0.40810 -0.40611 Alpha occ. eigenvalues -- -0.40088 -0.39408 -0.38827 -0.38332 -0.37234 Alpha occ. eigenvalues -- -0.35496 -0.34529 -0.33932 -0.33398 -0.32769 Alpha occ. eigenvalues -- -0.32614 -0.32250 -0.30787 -0.29969 -0.28854 Alpha virt. eigenvalues -- -0.09179 -0.03389 -0.02252 -0.00736 0.00307 Alpha virt. eigenvalues -- 0.03471 0.04355 0.05303 0.06682 0.07022 Alpha virt. eigenvalues -- 0.09658 0.10352 0.10550 0.11005 0.11578 Alpha virt. eigenvalues -- 0.12449 0.12533 0.12863 0.13105 0.13474 Alpha virt. eigenvalues -- 0.13794 0.14287 0.14905 0.15211 0.15860 Alpha virt. eigenvalues -- 0.16165 0.16576 0.17044 0.17143 0.17624 Alpha virt. eigenvalues -- 0.17688 0.17983 0.18375 0.18533 0.18873 Alpha virt. eigenvalues -- 0.19245 0.19817 0.20047 0.20470 0.20904 Alpha virt. eigenvalues -- 0.21167 0.21193 0.21365 0.22013 0.22059 Alpha virt. eigenvalues -- 0.22281 0.22543 0.22758 0.22988 0.23516 Alpha virt. eigenvalues -- 0.23715 0.24120 0.24287 0.24374 0.24669 Alpha virt. eigenvalues -- 0.24768 0.25137 0.25296 0.25662 0.26333 Alpha virt. eigenvalues -- 0.26616 0.26742 0.27529 0.27829 0.27927 Alpha virt. eigenvalues -- 0.28658 0.28832 0.29282 0.29341 0.29950 Alpha virt. eigenvalues -- 0.30179 0.30461 0.31201 0.31478 0.31789 Alpha virt. eigenvalues -- 0.32160 0.32308 0.33001 0.33182 0.33621 Alpha virt. eigenvalues -- 0.33784 0.33948 0.34359 0.34740 0.35048 Alpha virt. eigenvalues -- 0.35419 0.35645 0.36212 0.36474 0.36781 Alpha virt. eigenvalues -- 0.37295 0.37583 0.37829 0.37873 0.38951 Alpha virt. eigenvalues -- 0.39077 0.39187 0.39845 0.40097 0.40699 Alpha virt. eigenvalues -- 0.41009 0.41440 0.41633 0.41764 0.42063 Alpha virt. eigenvalues -- 0.42602 0.42850 0.43313 0.43524 0.43868 Alpha virt. eigenvalues -- 0.44068 0.44701 0.44754 0.45207 0.45329 Alpha virt. eigenvalues -- 0.45590 0.45752 0.46122 0.46511 0.46963 Alpha virt. eigenvalues -- 0.47217 0.47558 0.47616 0.47662 0.48302 Alpha virt. eigenvalues -- 0.48495 0.48610 0.49147 0.49636 0.49918 Alpha virt. eigenvalues -- 0.50514 0.50757 0.51065 0.51142 0.51586 Alpha virt. eigenvalues -- 0.51739 0.51937 0.52659 0.52772 0.53088 Alpha virt. eigenvalues -- 0.53627 0.53856 0.54682 0.54794 0.55135 Alpha virt. eigenvalues -- 0.55787 0.55926 0.56368 0.56825 0.57144 Alpha virt. eigenvalues -- 0.57743 0.58166 0.58361 0.58409 0.58612 Alpha virt. eigenvalues -- 0.59474 0.59660 0.60254 0.60423 0.60623 Alpha virt. eigenvalues -- 0.61015 0.61601 0.62161 0.62291 0.62741 Alpha virt. eigenvalues -- 0.62927 0.63363 0.63663 0.64180 0.64281 Alpha virt. eigenvalues -- 0.64526 0.65123 0.65176 0.65582 0.66005 Alpha virt. eigenvalues -- 0.66235 0.66351 0.66581 0.66748 0.66998 Alpha virt. eigenvalues -- 0.67136 0.67256 0.67553 0.67757 0.68016 Alpha virt. eigenvalues -- 0.68337 0.68504 0.68558 0.68824 0.69128 Alpha virt. eigenvalues -- 0.69284 0.69546 0.69687 0.69847 0.70090 Alpha virt. eigenvalues -- 0.70260 0.70323 0.70820 0.70992 0.71097 Alpha virt. eigenvalues -- 0.71367 0.71536 0.71797 0.72036 0.72130 Alpha virt. eigenvalues -- 0.72315 0.72525 0.72674 0.73113 0.73257 Alpha virt. eigenvalues -- 0.73482 0.74108 0.74223 0.74366 0.74606 Alpha virt. eigenvalues -- 0.74940 0.75079 0.75525 0.76035 0.76400 Alpha virt. eigenvalues -- 0.76737 0.76943 0.77200 0.77331 0.77996 Alpha virt. eigenvalues -- 0.78275 0.78469 0.78892 0.79138 0.79394 Alpha virt. eigenvalues -- 0.79867 0.79942 0.80749 0.81549 0.81774 Alpha virt. eigenvalues -- 0.82183 0.82750 0.82851 0.83526 0.83806 Alpha virt. eigenvalues -- 0.84196 0.84720 0.85363 0.85715 0.85987 Alpha virt. eigenvalues -- 0.86467 0.86926 0.87110 0.87740 0.88354 Alpha virt. eigenvalues -- 0.89453 0.89496 0.90248 0.91226 0.91676 Alpha virt. eigenvalues -- 0.92061 0.92367 0.92862 0.93465 0.94036 Alpha virt. eigenvalues -- 0.94432 0.94937 0.95250 0.95876 0.96190 Alpha virt. eigenvalues -- 0.97510 0.97931 0.98174 0.98707 0.99434 Alpha virt. eigenvalues -- 0.99944 1.00560 1.00739 1.01139 1.01802 Alpha virt. eigenvalues -- 1.02250 1.02860 1.03170 1.03977 1.04411 Alpha virt. eigenvalues -- 1.04475 1.05049 1.05298 1.05437 1.05802 Alpha virt. eigenvalues -- 1.06329 1.06403 1.07110 1.07170 1.07399 Alpha virt. eigenvalues -- 1.07966 1.08231 1.08554 1.09698 1.10061 Alpha virt. eigenvalues -- 1.10724 1.10888 1.11155 1.11557 1.12334 Alpha virt. eigenvalues -- 1.12984 1.13078 1.13378 1.13861 1.15276 Alpha virt. eigenvalues -- 1.15798 1.16070 1.16272 1.17105 1.17235 Alpha virt. eigenvalues -- 1.17742 1.18120 1.18423 1.19340 1.19728 Alpha virt. eigenvalues -- 1.19983 1.20769 1.21080 1.21610 1.21982 Alpha virt. eigenvalues -- 1.22907 1.23148 1.23799 1.24276 1.25020 Alpha virt. eigenvalues -- 1.25224 1.25686 1.26102 1.26907 1.27486 Alpha virt. eigenvalues -- 1.28115 1.28714 1.29705 1.29991 1.31274 Alpha virt. eigenvalues -- 1.31746 1.32217 1.32788 1.33273 1.33371 Alpha virt. eigenvalues -- 1.33951 1.34267 1.35067 1.35800 1.36240 Alpha virt. eigenvalues -- 1.36999 1.38307 1.39205 1.39421 1.43118 Alpha virt. eigenvalues -- 1.44057 1.44177 1.44851 1.46050 1.46330 Alpha virt. eigenvalues -- 1.46507 1.47308 1.47841 1.47966 1.48840 Alpha virt. eigenvalues -- 1.49283 1.49724 1.50020 1.50359 1.50911 Alpha virt. eigenvalues -- 1.51753 1.52172 1.52728 1.53069 1.53587 Alpha virt. eigenvalues -- 1.53920 1.53942 1.54224 1.54774 1.54935 Alpha virt. eigenvalues -- 1.55475 1.55823 1.56240 1.56312 1.56729 Alpha virt. eigenvalues -- 1.57053 1.57201 1.57683 1.57854 1.58105 Alpha virt. eigenvalues -- 1.58278 1.58644 1.58701 1.58981 1.59470 Alpha virt. eigenvalues -- 1.59671 1.59856 1.59993 1.60727 1.60881 Alpha virt. eigenvalues -- 1.61250 1.61364 1.61572 1.62042 1.62634 Alpha virt. eigenvalues -- 1.62712 1.63244 1.63562 1.63685 1.64271 Alpha virt. eigenvalues -- 1.64551 1.65012 1.65405 1.65657 1.66486 Alpha virt. eigenvalues -- 1.66944 1.67090 1.67569 1.67725 1.67776 Alpha virt. eigenvalues -- 1.68467 1.68904 1.69456 1.69955 1.70627 Alpha virt. eigenvalues -- 1.70664 1.70939 1.70986 1.71472 1.71823 Alpha virt. eigenvalues -- 1.72174 1.72634 1.73070 1.73422 1.73934 Alpha virt. eigenvalues -- 1.74004 1.74495 1.75082 1.75685 1.75785 Alpha virt. eigenvalues -- 1.76248 1.76751 1.76945 1.77161 1.77515 Alpha virt. eigenvalues -- 1.77937 1.78172 1.78946 1.79603 1.79789 Alpha virt. eigenvalues -- 1.80336 1.80552 1.81113 1.81246 1.81586 Alpha virt. eigenvalues -- 1.81695 1.81858 1.82332 1.82717 1.83127 Alpha virt. eigenvalues -- 1.83293 1.83466 1.83826 1.83968 1.84535 Alpha virt. eigenvalues -- 1.85213 1.85492 1.85719 1.86203 1.86708 Alpha virt. eigenvalues -- 1.86990 1.87293 1.87662 1.88630 1.88806 Alpha virt. eigenvalues -- 1.89252 1.90174 1.90504 1.91304 1.91613 Alpha virt. eigenvalues -- 1.92020 1.92218 1.92724 1.93243 1.93546 Alpha virt. eigenvalues -- 1.93713 1.94049 1.94855 1.95663 1.96020 Alpha virt. eigenvalues -- 1.96137 1.96387 1.96842 1.97450 1.97839 Alpha virt. eigenvalues -- 1.98324 1.98706 1.99109 1.99672 1.99844 Alpha virt. eigenvalues -- 2.00146 2.00202 2.00763 2.01308 2.01922 Alpha virt. eigenvalues -- 2.02117 2.02230 2.02405 2.03348 2.03586 Alpha virt. eigenvalues -- 2.03996 2.04527 2.04784 2.05090 2.05386 Alpha virt. eigenvalues -- 2.05836 2.06006 2.06772 2.07274 2.07583 Alpha virt. eigenvalues -- 2.08247 2.08553 2.09121 2.09615 2.10206 Alpha virt. eigenvalues -- 2.10918 2.11634 2.12218 2.12616 2.13456 Alpha virt. eigenvalues -- 2.14112 2.14904 2.15707 2.15996 2.16292 Alpha virt. eigenvalues -- 2.16555 2.18244 2.18539 2.18785 2.19696 Alpha virt. eigenvalues -- 2.20009 2.20459 2.20777 2.21510 2.21662 Alpha virt. eigenvalues -- 2.22013 2.22716 2.22989 2.24455 2.25091 Alpha virt. eigenvalues -- 2.25632 2.26889 2.26935 2.27927 2.28127 Alpha virt. eigenvalues -- 2.28997 2.29435 2.30085 2.30829 2.31127 Alpha virt. eigenvalues -- 2.31349 2.31500 2.31996 2.32563 2.32988 Alpha virt. eigenvalues -- 2.33442 2.33919 2.34797 2.35229 2.36323 Alpha virt. eigenvalues -- 2.36847 2.37124 2.37736 2.38260 2.39081 Alpha virt. eigenvalues -- 2.39400 2.39946 2.40254 2.40784 2.41607 Alpha virt. eigenvalues -- 2.41731 2.42227 2.42895 2.43454 2.43843 Alpha virt. eigenvalues -- 2.44924 2.45385 2.46210 2.46483 2.46789 Alpha virt. eigenvalues -- 2.47246 2.47762 2.47982 2.48398 2.49196 Alpha virt. eigenvalues -- 2.49535 2.49910 2.50709 2.51135 2.51947 Alpha virt. eigenvalues -- 2.52237 2.52608 2.55059 2.55111 2.55355 Alpha virt. eigenvalues -- 2.55941 2.56807 2.57153 2.57267 2.57712 Alpha virt. eigenvalues -- 2.58295 2.58976 2.59713 2.60208 2.60268 Alpha virt. eigenvalues -- 2.60677 2.61141 2.61368 2.61955 2.62430 Alpha virt. eigenvalues -- 2.62601 2.62985 2.63798 2.64168 2.64614 Alpha virt. eigenvalues -- 2.65039 2.65412 2.65768 2.65972 2.66505 Alpha virt. eigenvalues -- 2.67239 2.67718 2.68244 2.68588 2.68853 Alpha virt. eigenvalues -- 2.69352 2.69831 2.70232 2.70384 2.70589 Alpha virt. eigenvalues -- 2.71191 2.71538 2.71801 2.72102 2.72504 Alpha virt. eigenvalues -- 2.73053 2.73495 2.74006 2.74293 2.75126 Alpha virt. eigenvalues -- 2.75264 2.75687 2.76362 2.76889 2.76961 Alpha virt. eigenvalues -- 2.77605 2.77725 2.78193 2.78532 2.79250 Alpha virt. eigenvalues -- 2.79473 2.80329 2.80519 2.80806 2.81070 Alpha virt. eigenvalues -- 2.81355 2.81639 2.82175 2.82398 2.83229 Alpha virt. eigenvalues -- 2.83429 2.84130 2.84188 2.84608 2.85110 Alpha virt. eigenvalues -- 2.85558 2.86142 2.86539 2.87268 2.87296 Alpha virt. eigenvalues -- 2.88027 2.88371 2.88664 2.89080 2.89877 Alpha virt. eigenvalues -- 2.90306 2.90753 2.90927 2.91627 2.91752 Alpha virt. eigenvalues -- 2.92449 2.92940 2.93604 2.94543 2.94902 Alpha virt. eigenvalues -- 2.95208 2.95762 2.96946 2.97636 2.97826 Alpha virt. eigenvalues -- 2.98216 2.98488 2.98624 3.00021 3.00259 Alpha virt. eigenvalues -- 3.00700 3.01226 3.02557 3.02857 3.04171 Alpha virt. eigenvalues -- 3.04708 3.05031 3.05788 3.06270 3.07295 Alpha virt. eigenvalues -- 3.08033 3.08591 3.09143 3.10894 3.10971 Alpha virt. eigenvalues -- 3.11939 3.12683 3.13337 3.14817 3.14957 Alpha virt. eigenvalues -- 3.15733 3.16189 3.18228 3.18670 3.18945 Alpha virt. eigenvalues -- 3.19973 3.20644 3.20875 3.22034 3.22363 Alpha virt. eigenvalues -- 3.23647 3.23883 3.24987 3.27031 3.27658 Alpha virt. eigenvalues -- 3.28329 3.28739 3.29950 3.30944 3.31383 Alpha virt. eigenvalues -- 3.31870 3.32993 3.34798 3.35087 3.35946 Alpha virt. eigenvalues -- 3.36568 3.37507 3.38745 3.39506 3.40473 Alpha virt. eigenvalues -- 3.40546 3.43715 3.45280 3.45763 3.46642 Alpha virt. eigenvalues -- 3.47324 3.50651 3.51993 3.52899 3.54820 Alpha virt. eigenvalues -- 3.55472 3.57639 3.59660 3.60541 3.61654 Alpha virt. eigenvalues -- 3.63183 3.63739 3.64306 3.66804 3.67360 Alpha virt. eigenvalues -- 3.71100 3.72005 3.73732 3.74355 3.77838 Alpha virt. eigenvalues -- 3.80116 3.80413 3.81625 3.81947 3.83560 Alpha virt. eigenvalues -- 3.87715 3.87789 3.87999 3.88259 3.88729 Alpha virt. eigenvalues -- 3.89539 3.89633 3.90380 3.90522 3.90824 Alpha virt. eigenvalues -- 3.91334 3.91738 3.92247 3.92274 3.94376 Alpha virt. eigenvalues -- 3.95294 3.95705 3.96829 3.97541 3.98329 Alpha virt. eigenvalues -- 3.99390 4.07165 4.09282 4.11614 4.13158 Alpha virt. eigenvalues -- 4.14461 4.14912 4.19614 4.20129 4.20141 Alpha virt. eigenvalues -- 4.22615 4.23124 4.24557 4.24745 4.27896 Alpha virt. eigenvalues -- 4.34514 4.35783 4.36631 4.38973 4.39300 Alpha virt. eigenvalues -- 4.39686 4.40164 4.43823 4.46175 4.49001 Alpha virt. eigenvalues -- 4.52039 4.54854 4.56028 4.58086 4.59811 Alpha virt. eigenvalues -- 4.91791 4.92418 4.92896 4.98963 5.03471 Alpha virt. eigenvalues -- 5.11511 5.13772 5.15481 5.18061 5.34464 Alpha virt. eigenvalues -- 5.41218 5.48941 5.53449 5.54124 5.59455 Alpha virt. eigenvalues -- 5.65096 5.79238 5.80379 6.12649 7.64978 Alpha virt. eigenvalues -- 7.72281 7.82877 9.64636 23.64744 23.66339 Alpha virt. eigenvalues -- 23.67272 23.68444 23.91905 23.92911 23.93416 Alpha virt. eigenvalues -- 23.94001 23.94334 24.00215 24.01855 24.02480 Alpha virt. eigenvalues -- 24.02846 24.03298 24.04262 24.05331 24.05789 Alpha virt. eigenvalues -- 24.06604 24.07610 24.07770 24.08493 24.08938 Alpha virt. eigenvalues -- 24.09373 24.09791 24.10127 24.12039 24.12440 Alpha virt. eigenvalues -- 24.14759 24.15912 24.16756 24.18106 24.23393 Alpha virt. eigenvalues -- 24.23834 24.24217 24.31883 24.32567 24.32794 Alpha virt. eigenvalues -- 25.66137 25.68655 25.76245 31.04896 31.08791 Alpha virt. eigenvalues -- 31.14007 35.72079 35.75243 49.93229 50.12219 Alpha virt. eigenvalues -- 50.15201 134.38416 215.66702 713.76689 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.531339 2 Cl -0.967462 3 O -0.589898 4 O -0.586051 5 N -0.657521 6 N -0.570838 7 C 0.335204 8 C -0.068058 9 C -0.082991 10 H 0.136425 11 C -0.140976 12 C -0.064643 13 H 0.129589 14 C -0.239977 15 C 0.318581 16 H 0.171471 17 C 0.045210 18 H 0.206900 19 C -0.267565 20 H 0.153021 21 H 0.150102 22 C -0.239204 23 H 0.132821 24 H 0.141577 25 C -0.233009 26 H 0.141196 27 H 0.132020 28 C -0.269467 29 H 0.152236 30 H 0.159511 31 C -0.056108 32 H 0.174924 33 C 0.293649 34 H 0.169225 35 C -0.184380 36 C -0.055475 37 H 0.131044 38 C -0.122058 39 C -0.086671 40 H 0.136318 41 C -0.037723 42 C 0.309480 43 O -0.485758 44 H 0.127021 45 H 0.125448 46 C -0.136643 47 C -0.078238 48 H 0.182323 49 C -0.091280 50 C -0.096565 51 C -0.078260 52 C -0.105993 53 H 0.148047 54 C -0.112181 55 H 0.140102 56 C -0.086573 57 H 0.147297 58 H 0.138346 59 H 0.141135 60 C -0.240223 61 C -0.242254 62 C -0.294755 63 H 0.139120 64 H 0.114142 65 H 0.119547 66 C -0.290408 67 H 0.116173 68 H 0.144767 69 H 0.121859 70 C -0.314952 71 H 0.126999 72 H 0.129255 73 H 0.128336 74 C -0.290392 75 H 0.114189 76 H 0.157053 77 H 0.111382 78 C -0.286422 79 H 0.114438 80 H 0.139145 81 H 0.116520 82 C -0.313330 83 H 0.126549 84 H 0.126498 85 H 0.128110 86 H 0.196383 87 H 0.192270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.531339 2 Cl -0.967462 3 O -0.589898 4 O -0.586051 5 N -0.657521 6 N -0.570838 7 C 0.335204 8 C -0.068058 9 C 0.053434 11 C -0.015527 12 C 0.064946 14 C -0.239977 15 C 0.490052 17 C 0.252109 19 C 0.035558 22 C 0.035193 25 C 0.040208 28 C 0.042280 31 C 0.118816 33 C 0.462875 35 C -0.184380 36 C 0.075568 38 C 0.004963 39 C 0.049647 41 C -0.037723 42 C 0.309480 43 O -0.485758 46 C 0.252010 47 C 0.104085 49 C -0.091280 50 C 0.051482 51 C 0.061842 52 C 0.041304 54 C 0.026165 56 C 0.054562 60 C -0.240223 61 C -0.242254 62 C 0.078055 66 C 0.092391 70 C 0.069638 74 C 0.092232 78 C 0.083682 82 C 0.067827 Electronic spatial extent (au): = 21977.8929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1046 Y= -2.1440 Z= -19.9322 Tot= 20.0475 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.9044 YY= -242.0576 ZZ= -328.6070 XY= -28.7790 XZ= -33.3524 YZ= -42.9369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9520 YY= 23.7987 ZZ= -62.7507 XY= -28.7790 XZ= -33.3524 YZ= -42.9369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.4794 YYY= 53.4135 ZZZ= -288.0855 XYY= -26.5968 XXY= -21.4762 XXZ= -85.7883 XZZ= -95.6518 YZZ= -126.6371 YYZ= -109.6690 XYZ= -90.7906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12688.3260 YYYY= -10743.8902 ZZZZ= -5269.4302 XXXY= -416.5472 XXXZ= -157.4644 YYYX= -349.0017 YYYZ= -324.1645 ZZZX= -401.1785 ZZZY= -682.0946 XXYY= -3992.8353 XXZZ= -3453.2365 YYZZ= -3001.1044 XXYZ= -167.2343 YYXZ= -209.1033 ZZXY= -239.2040 N-N= 6.714961051929D+03 E-N=-2.129132613697D+04 KE= 3.335690159415D+03 1\1\GINC-CX1-1-11-1\FTS\RwB97XD\6-311G(d,p)\C36H44Cl1Mn1N2O3\RZEPA\21- Nov-2013\0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g (d,p) # scrf=(cpcm,solvent=water) integral=grid=ultrafine output=wfn\\ TOVNIB02\\0,1\Mn,-0.4842600744,0.4690775596,-0.1259894343\Cl,1.8169892 185,2.2521022425,3.7544663091\O,-2.1634632589,-0.364704419,0.130960215 6\O,0.1943196897,-0.9210636297,0.8358563331\N,-1.1814469459,2.15772822 04,0.4256822512\N,1.2054881407,1.4047905557,0.0747742237\C,-3.34854220 52,0.1571107162,0.0565230664\C,-4.4886319721,-0.6822482939,-0.16857061 41\C,-5.7286506641,-0.0764988402,-0.1920345359\H,-6.6082237746,-0.6829 457684,-0.3665967089\C,-5.9245144384,1.3055057915,-0.0040387386\C,-4.8 413898094,2.1121294576,0.2006833381\H,-4.961014037,3.180858104,0.34299 60402\C,-3.5414542455,1.5561293186,0.2214550697\C,-2.4505993497,2.4382 290601,0.4502521876\H,-2.725702189,3.4673980344,0.6678421513\C,-0.1764 227856,3.2019423353,0.7246371455\H,0.1325905575,3.0550044989,1.7669999 164\C,-0.6055146813,4.6482890269,0.5110279203\H,-1.4074377834,4.922446 3439,1.2002805642\H,-0.9864021141,4.771411122,-0.5101681594\C,0.587050 5913,5.5826121594,0.7423149831\H,0.8804314334,5.532994112,1.7972543617 \H,0.2801544849,6.6122924611,0.5451904727\C,1.784337783,5.2089318108,- 0.130530663\H,2.626020296,5.8725401707,0.0800520667\H,1.5260599175,5.3 460810645,-1.1871191525\C,2.2071887479,3.7575248944,0.1079339245\H,3.0 432393296,3.4948780851,-0.5469574378\H,2.5372185387,3.6387373842,1.145 8509576\C,1.0205439396,2.8438799522,-0.1528003958\H,0.7072951197,2.956 2804077,-1.1983776509\C,2.3111421328,0.9360541355,0.5458503425\H,3.162 0756045,1.603413618,0.6547749748\C,2.5225278886,-0.429732702,0.9023141 679\C,3.830725515,-0.856024083,1.1857458606\H,4.6441990379,-0.14198087 92,1.124384334\C,4.0628386572,-2.1682796899,1.5022845036\C,2.986328977 1,-3.0669004278,1.5459631672\H,3.208149169,-4.0993859718,1.7823366472\ C,1.6749445165,-2.698444382,1.3008585865\C,1.4352435875,-1.3299138256, 0.9936760466\O,-0.3986119055,0.3077941279,-1.7073665158\H,5.0659833004 ,-2.519711749,1.7079647039\H,-6.9264207612,1.7152442839,-0.0287084984\ C,0.6876236932,0.7568678952,-3.0749035776\C,2.0036674863,0.824348199,- 2.6168024452\H,2.4441678674,1.804819014,-2.4620073765\C,2.8428803698,- 0.3072593158,-2.3733517152\C,2.3162257368,-1.6055268779,-2.2269238965\ C,4.2316188206,-0.1169770863,-2.2271234812\C,3.1577135996,-2.674854884 3,-1.9760302243\H,1.2456029088,-1.7649191888,-2.2846448949\C,5.0668671 608,-1.1932652733,-2.0034860127\H,4.6399828484,0.8845970515,-2.3082447 654\C,4.5305772613,-2.4741694472,-1.8727445673\H,2.744008929,-3.667105 7235,-1.8437416358\H,6.1350106898,-1.0403114492,-1.9090935052\H,5.1847 37709,-3.3154897439,-1.6769815875\C,0.5211310394,-3.7069442215,1.34856 98705\C,-4.311024467,-2.1880193521,-0.3987289484\C,-0.2268212237,-3.71 15032431,0.0009917809\H,-0.6660726046,-2.7405460791,-0.2188685467\H,0. 4527749841,-3.9868082615,-0.8117093341\H,-1.0348797962,-4.4485187501,0 .0293965376\C,-0.4369307456,-3.3374464975,2.4964018704\H,0.0873661892, -3.3785845816,3.456086072\H,-0.8456427557,-2.3364500026,2.3637071468\H ,-1.2684844171,-4.0479783002,2.5310911418\C,1.0237454851,-5.1350398992 ,1.5999263808\H,1.5264861421,-5.2314491518,2.5664865253\H,0.1678492732 ,-5.8149964271,1.6056324148\H,1.7089936655,-5.4703383318,0.8156230226\ C,-3.67680078,-2.8337588066,0.8459497255\H,-3.5575174244,-3.9103128331 ,0.6871499388\H,-2.6975701733,-2.4088532582,1.0520294273\H,-4.31791735 86,-2.6887245446,1.7212504271\C,-3.4175648137,-2.421056711,-1.63314811 83\H,-3.8951573317,-2.0151701078,-2.5303889912\H,-2.4417222737,-1.9518 22765,-1.51525767\H,-3.2676110418,-3.4946773229,-1.7841643657\C,-5.650 6173007,-2.8903325183,-0.6579934367\H,-6.3311943057,-2.802303664,0.193 9864135\H,-6.1542830731,-2.5003815986,-1.5474353469\H,-5.4654185459,-3 .9550433799,-0.8233871337\H,0.389919339,-0.1121977919,-3.6477394916\H, 0.2133121347,1.6838558582,-3.3717556349\\Version=ES64L-G09RevD.01\Stat e=1-A\HF=-3344.6323715\RMSD=8.876e-09\RMSF=2.982e-06\Dipole=-0.0710616 ,-0.5020404,-7.8709718\Quadrupole=27.8645815,20.7166501,-48.5812316,-2 0.7644404,-27.0222221,-28.4894137\PG=C01 [X(C36H44Cl1Mn1N2O3)]\\@ Writing a WFN file to "a.wfn" A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 8 days 19 hours 24 minutes 5.2 seconds. File lengths (MBytes): RWF= 8797 Int= 0 D2E= 0 Chk= 98 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 13:13:14 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------- TOVNIB02 -------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. Mn -0.484260074383 0.469077559609 -0.125989434271 Cl 1.816989218457 2.252102242537 3.754466309148 O -2.163463258858 -0.364704418985 0.130960215614 O 0.194319689672 -0.921063629736 0.835856333147 N -1.181446945884 2.157728220407 0.425682251186 N 1.205488140683 1.404790555706 0.074774223676 C -3.348542205246 0.157110716180 0.056523066376 C -4.488631972137 -0.682248293853 -0.168570614121 C -5.728650664060 -0.076498840184 -0.192034535853 H -6.608223774617 -0.682945768358 -0.366596708851 C -5.924514438403 1.305505791533 -0.004038738644 C -4.841389809377 2.112129457606 0.200683338079 H -4.961014037012 3.180858104043 0.342996040185 C -3.541454245526 1.556129318612 0.221455069701 C -2.450599349737 2.438229060099 0.450252187606 H -2.725702188967 3.467398034373 0.667842151328 C -0.176422785557 3.201942335329 0.724637145507 H 0.132590557535 3.055004498934 1.766999916438 C -0.605514681291 4.648289026862 0.511027920317 H -1.407437783386 4.922446343902 1.200280564230 H -0.986402114127 4.771411121977 -0.510168159445 C 0.587050591258 5.582612159445 0.742314983052 H 0.880431433424 5.532994112029 1.797254361664 H 0.280154484879 6.612292461065 0.545190472738 C 1.784337783029 5.208931810783 -0.130530663017 H 2.626020296012 5.872540170704 0.080052066653 H 1.526059917487 5.346081064524 -1.187119152473 C 2.207188747934 3.757524894433 0.107933924526 H 3.043239329572 3.494878085058 -0.546957437814 H 2.537218538659 3.638737384174 1.145850957562 C 1.020543939562 2.843879952227 -0.152800395773 H 0.707295119652 2.956280407715 -1.198377650873 C 2.311142132826 0.936054135494 0.545850342536 H 3.162075604492 1.603413617963 0.654774974773 C 2.522527888612 -0.429732702004 0.902314167877 C 3.830725515013 -0.856024083004 1.185745860638 H 4.644199037853 -0.141980879182 1.124384333978 C 4.062838657182 -2.168279689929 1.502284503604 C 2.986328977109 -3.066900427848 1.545963167214 H 3.208149168979 -4.099385971809 1.782336647186 C 1.674944516501 -2.698444382006 1.300858586493 C 1.435243587498 -1.329913825634 0.993676046571 O -0.398611905509 0.307794127870 -1.707366515818 H 5.065983300430 -2.519711749045 1.707964703927 H -6.926420761181 1.715244283851 -0.028708498362 C 0.687623693238 0.756867895233 -3.074903577581 C 2.003667486345 0.824348199019 -2.616802445221 H 2.444167867438 1.804819013969 -2.462007376489 C 2.842880369837 -0.307259315816 -2.373351715217 C 2.316225736776 -1.605526877929 -2.226923896524 C 4.231618820550 -0.116977086303 -2.227123481225 C 3.157713599561 -2.674854884304 -1.976030224251 H 1.245602908800 -1.764919188797 -2.284644894915 C 5.066867160823 -1.193265273264 -2.003486012679 H 4.639982848385 0.884597051478 -2.308244765410 C 4.530577261324 -2.474169447209 -1.872744567301 H 2.744008929041 -3.667105723498 -1.843741635795 H 6.135010689766 -1.040311449221 -1.909093505240 H 5.184737709048 -3.315489743920 -1.676981587470 C 0.521131039413 -3.706944221497 1.348569870503 C -4.311024467009 -2.188019352113 -0.398728948433 C -0.226821223716 -3.711503243107 0.000991780874 H -0.666072604596 -2.740546079083 -0.218868546683 H 0.452774984139 -3.986808261484 -0.811709334135 H -1.034879796161 -4.448518750056 0.029396537557 C -0.436930745640 -3.337446497472 2.496401870430 H 0.087366189245 -3.378584581594 3.456086072023 H -0.845642755672 -2.336450002571 2.363707146843 H -1.268484417062 -4.047978300209 2.531091141850 C 1.023745485134 -5.135039899199 1.599926380793 H 1.526486142068 -5.231449151780 2.566486525301 H 0.167849273187 -5.814996427103 1.605632414789 H 1.708993665514 -5.470338331845 0.815623022622 C -3.676800779984 -2.833758806599 0.845949725456 H -3.557517424386 -3.910312833126 0.687149938754 H -2.697570173307 -2.408853258209 1.052029427294 H -4.317917358574 -2.688724544599 1.721250427148 C -3.417564813676 -2.421056711043 -1.633148118332 H -3.895157331687 -2.015170107782 -2.530388991173 H -2.441722273744 -1.951822764992 -1.515257670048 H -3.267611041832 -3.494677322909 -1.784164365707 C -5.650617300740 -2.890332518322 -0.657993436660 H -6.331194305652 -2.802303663989 0.193986413488 H -6.154283073098 -2.500381598622 -1.547435346943 H -5.465418545886 -3.955043379929 -0.823387133681 H 0.389919339011 -0.112197791907 -3.647739491630 H 0.213312134732 1.683855858182 -3.371755634864 Recover connectivity data from disk. 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 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 25 0 -0.489196 0.502640 -0.239911 2 17 0 1.742439 2.474479 3.589517 3 8 0 -2.164087 -0.335464 0.030760 4 8 0 0.188811 -0.837842 0.790393 5 7 0 -1.209222 2.206781 0.228510 6 7 0 1.189051 1.462523 -0.057634 7 6 0 -3.352744 0.171114 -0.082010 8 6 0 -4.481952 -0.688234 -0.285492 9 6 0 -5.727004 -0.096127 -0.351720 10 1 0 -6.598544 -0.718076 -0.511396 11 6 0 -5.938007 1.290764 -0.226615 12 6 0 -4.865179 2.115973 -0.042816 13 1 0 -4.996473 3.188657 0.051288 14 6 0 -3.560635 1.574031 0.019354 15 6 0 -2.481095 2.475761 0.224024 16 1 0 -2.768516 3.510680 0.392985 17 6 0 -0.217938 3.272674 0.495077 18 1 0 0.078122 3.174075 1.546850 19 6 0 -0.657233 4.704169 0.213101 20 1 0 -1.470970 5.000163 0.879082 21 1 0 -1.025230 4.779196 -0.817445 22 6 0 0.523494 5.659165 0.419336 23 1 0 0.802864 5.658183 1.479233 24 1 0 0.209949 6.676304 0.173567 25 6 0 1.735958 5.259620 -0.420478 26 1 0 2.568600 5.939867 -0.227807 27 1 0 1.490911 5.348315 -1.485363 28 6 0 2.168720 3.824087 -0.113535 29 1 0 3.016005 3.541413 -0.745239 30 1 0 2.485598 3.753622 0.932852 31 6 0 0.994127 2.888530 -0.350007 32 1 0 0.694191 2.952445 -1.403546 33 6 0 2.292387 1.025399 0.448003 34 1 0 3.135634 1.705076 0.539080 35 6 0 2.511319 -0.321533 0.866295 36 6 0 3.819350 -0.722425 1.185323 37 1 0 4.627045 -0.003858 1.103763 38 6 0 4.059064 -2.017409 1.561678 39 6 0 2.990292 -2.923689 1.630111 40 1 0 3.218261 -3.942755 1.914081 41 6 0 1.679078 -2.578944 1.351844 42 6 0 1.431136 -1.227409 0.982287 43 8 0 -0.380469 0.273778 -1.811503 44 1 0 5.062464 -2.349846 1.795733 45 1 0 -6.943175 1.689311 -0.282366 46 6 0 0.720224 0.673648 -3.182748 47 6 0 2.029212 0.773690 -2.710600 48 1 0 2.458600 1.764176 -2.592760 49 6 0 2.875296 -0.338105 -2.407061 50 6 0 2.358543 -1.633849 -2.211312 51 6 0 4.260114 -0.128201 -2.250839 52 6 0 3.206233 -2.683081 -1.903016 53 1 0 1.290307 -1.805971 -2.276242 54 6 0 5.102001 -1.185628 -1.969551 55 1 0 4.660403 0.872828 -2.370015 56 6 0 4.575670 -2.464800 -1.790356 57 1 0 2.799819 -3.672628 -1.733202 58 1 0 6.167316 -1.018372 -1.867740 59 1 0 5.234734 -3.290456 -1.549533 60 6 0 0.533959 -3.595570 1.428059 61 6 0 -4.287498 -2.200775 -0.447576 62 6 0 -0.195426 -3.665810 0.072152 63 1 0 -0.640462 -2.709605 -0.195530 64 1 0 0.497698 -3.969490 -0.718723 65 1 0 -0.997047 -4.408703 0.121860 66 6 0 -0.443034 -3.185960 2.545929 67 1 0 0.068447 -3.180361 3.513363 68 1 0 -0.859000 -2.195670 2.364420 69 1 0 -1.268474 -3.902351 2.600451 70 6 0 1.046085 -5.006482 1.747924 71 1 0 1.536422 -5.056010 2.724345 72 1 0 0.196424 -5.693821 1.771841 73 1 0 1.745020 -5.368810 0.988101 74 6 0 -3.664492 -2.785757 0.832308 75 1 0 -3.533242 -3.866976 0.722070 76 1 0 -2.692084 -2.342838 1.032685 77 1 0 -4.318811 -2.609131 1.691894 78 6 0 -3.375159 -2.478441 -1.658735 79 1 0 -3.844119 -2.116491 -2.579033 80 1 0 -2.405336 -1.995094 -1.548429 81 1 0 -3.213375 -3.556095 -1.760918 82 6 0 -5.616965 -2.926629 -0.693799 83 1 0 -6.309900 -2.808347 0.144445 84 1 0 -6.111956 -2.580514 -1.605959 85 1 0 -5.419826 -3.995664 -0.810265 86 1 0 0.438312 -0.222284 -3.721147 87 1 0 0.241586 1.582249 -3.525895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0914667 0.0744606 0.0542531 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.0704004411 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6714.9610519292 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= 87. 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= 1074 RedAO= T EigKep= 1.42D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 74520768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 4978. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1477 764. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 4978. Iteration 1 A^-1*A deviation from orthogonality is 6.11D-15 for 1477 764. Error on total polarization charges = 0.02316 SCF Done: E(RwB97XD) = -3344.63237155 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1074 NBasis= 1074 NAE= 170 NBE= 170 NFC= 0 NFV= 0 NROrb= 1074 NOA= 170 NOB= 170 NVA= 904 NVB= 904 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 88 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T 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=1111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 264 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 264 vectors produced by pass 0 Test12= 1.54D-13 1.00D-09 XBig12= 4.27D+02 8.57D+00. AX will form 72 AO Fock derivatives at one time. 261 vectors produced by pass 1 Test12= 1.54D-13 1.00D-09 XBig12= 1.45D+02 2.65D+00. 261 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 8.46D+00 3.86D-01. 261 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 1.32D-01 2.61D-02. 261 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 1.27D-03 2.56D-03. 261 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 1.01D-05 2.32D-04. 247 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 7.49D-08 1.44D-05. 115 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 4.74D-10 1.04D-06. 20 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 2.90D-12 8.95D-08. 3 vectors produced by pass 9 Test12= 1.54D-13 1.00D-09 XBig12= 2.02D-14 1.12D-08. 1 vectors produced by pass 10 Test12= 1.54D-13 1.00D-09 XBig12= 4.90D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.32D-14 Solved reduced A of dimension 1955 with 264 vectors. Isotropic polarizability for W= 0.000000 784.00 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75853-101.60934 -27.53707 -23.62008 -23.60278 Alpha occ. eigenvalues -- -23.59248 -19.31551 -19.26386 -19.24524 -14.49092 Alpha occ. eigenvalues -- -14.48845 -10.37206 -10.37071 -10.36915 -10.36551 Alpha occ. eigenvalues -- -10.34085 -10.34065 -10.33845 -10.33678 -10.32000 Alpha occ. eigenvalues -- -10.31167 -10.30988 -10.30984 -10.30892 -10.30531 Alpha occ. eigenvalues -- -10.30380 -10.30372 -10.30286 -10.30284 -10.30203 Alpha occ. eigenvalues -- -10.30174 -10.30084 -10.30014 -10.29882 -10.29713 Alpha occ. eigenvalues -- -10.29363 -10.29156 -10.29060 -10.28680 -10.28552 Alpha occ. eigenvalues -- -10.28525 -10.26811 -10.26721 -10.26237 -10.26179 Alpha occ. eigenvalues -- -10.26116 -10.25883 -9.47774 -7.22064 -7.22061 Alpha occ. eigenvalues -- -7.22048 -3.34774 -2.22841 -2.19391 -2.17637 Alpha occ. eigenvalues -- -1.14932 -1.13888 -1.08949 -1.07728 -1.06243 Alpha occ. eigenvalues -- -0.98895 -0.97496 -0.96890 -0.95125 -0.92632 Alpha occ. eigenvalues -- -0.92446 -0.92178 -0.88968 -0.87876 -0.86927 Alpha occ. eigenvalues -- -0.85407 -0.84873 -0.84831 -0.83889 -0.83422 Alpha occ. eigenvalues -- -0.79542 -0.78607 -0.78488 -0.77983 -0.77677 Alpha occ. eigenvalues -- -0.77034 -0.76731 -0.75177 -0.72886 -0.72434 Alpha occ. eigenvalues -- -0.72090 -0.71999 -0.71367 -0.68374 -0.68087 Alpha occ. eigenvalues -- -0.67384 -0.66108 -0.65478 -0.64542 -0.63172 Alpha occ. eigenvalues -- -0.63046 -0.61371 -0.60936 -0.60335 -0.59506 Alpha occ. eigenvalues -- -0.59158 -0.57902 -0.57249 -0.57119 -0.56643 Alpha occ. eigenvalues -- -0.56313 -0.56019 -0.55640 -0.55284 -0.54945 Alpha occ. eigenvalues -- -0.54349 -0.54144 -0.53758 -0.53588 -0.53360 Alpha occ. eigenvalues -- -0.52816 -0.52510 -0.52333 -0.52106 -0.52036 Alpha occ. eigenvalues -- -0.51675 -0.51011 -0.50405 -0.50166 -0.49795 Alpha occ. eigenvalues -- -0.48737 -0.48534 -0.48207 -0.47820 -0.47646 Alpha occ. eigenvalues -- -0.47287 -0.46838 -0.46327 -0.46162 -0.45791 Alpha occ. eigenvalues -- -0.45728 -0.45465 -0.45251 -0.45169 -0.45034 Alpha occ. eigenvalues -- -0.44817 -0.44415 -0.44319 -0.43860 -0.43480 Alpha occ. eigenvalues -- -0.43342 -0.43075 -0.42744 -0.42557 -0.42036 Alpha occ. eigenvalues -- -0.41677 -0.41157 -0.41132 -0.40810 -0.40611 Alpha occ. eigenvalues -- -0.40088 -0.39408 -0.38827 -0.38332 -0.37234 Alpha occ. eigenvalues -- -0.35496 -0.34529 -0.33932 -0.33398 -0.32769 Alpha occ. eigenvalues -- -0.32614 -0.32250 -0.30787 -0.29969 -0.28854 Alpha virt. eigenvalues -- -0.09179 -0.03389 -0.02252 -0.00736 0.00307 Alpha virt. eigenvalues -- 0.03471 0.04355 0.05303 0.06682 0.07022 Alpha virt. eigenvalues -- 0.09658 0.10352 0.10550 0.11005 0.11578 Alpha virt. eigenvalues -- 0.12449 0.12533 0.12863 0.13105 0.13474 Alpha virt. eigenvalues -- 0.13794 0.14287 0.14905 0.15211 0.15860 Alpha virt. eigenvalues -- 0.16165 0.16576 0.17044 0.17143 0.17624 Alpha virt. eigenvalues -- 0.17688 0.17983 0.18375 0.18533 0.18873 Alpha virt. eigenvalues -- 0.19245 0.19817 0.20047 0.20470 0.20904 Alpha virt. eigenvalues -- 0.21167 0.21193 0.21365 0.22013 0.22059 Alpha virt. eigenvalues -- 0.22281 0.22543 0.22758 0.22988 0.23516 Alpha virt. eigenvalues -- 0.23715 0.24120 0.24287 0.24374 0.24669 Alpha virt. eigenvalues -- 0.24768 0.25137 0.25296 0.25662 0.26333 Alpha virt. eigenvalues -- 0.26616 0.26742 0.27529 0.27829 0.27927 Alpha virt. eigenvalues -- 0.28658 0.28832 0.29282 0.29341 0.29950 Alpha virt. eigenvalues -- 0.30179 0.30461 0.31201 0.31478 0.31789 Alpha virt. eigenvalues -- 0.32160 0.32308 0.33001 0.33182 0.33621 Alpha virt. eigenvalues -- 0.33784 0.33948 0.34359 0.34740 0.35048 Alpha virt. eigenvalues -- 0.35419 0.35645 0.36212 0.36474 0.36781 Alpha virt. eigenvalues -- 0.37295 0.37583 0.37829 0.37873 0.38951 Alpha virt. eigenvalues -- 0.39077 0.39187 0.39845 0.40097 0.40699 Alpha virt. eigenvalues -- 0.41009 0.41440 0.41633 0.41764 0.42063 Alpha virt. eigenvalues -- 0.42602 0.42850 0.43313 0.43524 0.43868 Alpha virt. eigenvalues -- 0.44068 0.44701 0.44754 0.45207 0.45329 Alpha virt. eigenvalues -- 0.45590 0.45752 0.46122 0.46511 0.46963 Alpha virt. eigenvalues -- 0.47217 0.47558 0.47616 0.47662 0.48302 Alpha virt. eigenvalues -- 0.48495 0.48610 0.49147 0.49636 0.49918 Alpha virt. eigenvalues -- 0.50514 0.50757 0.51065 0.51142 0.51586 Alpha virt. eigenvalues -- 0.51739 0.51937 0.52659 0.52772 0.53088 Alpha virt. eigenvalues -- 0.53627 0.53856 0.54682 0.54794 0.55135 Alpha virt. eigenvalues -- 0.55787 0.55926 0.56368 0.56825 0.57144 Alpha virt. eigenvalues -- 0.57743 0.58166 0.58361 0.58409 0.58612 Alpha virt. eigenvalues -- 0.59474 0.59660 0.60254 0.60423 0.60623 Alpha virt. eigenvalues -- 0.61015 0.61601 0.62161 0.62291 0.62741 Alpha virt. eigenvalues -- 0.62927 0.63363 0.63663 0.64180 0.64281 Alpha virt. eigenvalues -- 0.64526 0.65123 0.65176 0.65582 0.66005 Alpha virt. eigenvalues -- 0.66235 0.66351 0.66581 0.66748 0.66998 Alpha virt. eigenvalues -- 0.67136 0.67256 0.67553 0.67757 0.68016 Alpha virt. eigenvalues -- 0.68337 0.68504 0.68558 0.68824 0.69128 Alpha virt. eigenvalues -- 0.69284 0.69546 0.69687 0.69847 0.70090 Alpha virt. eigenvalues -- 0.70260 0.70323 0.70820 0.70992 0.71097 Alpha virt. eigenvalues -- 0.71367 0.71536 0.71797 0.72036 0.72130 Alpha virt. eigenvalues -- 0.72315 0.72525 0.72674 0.73113 0.73257 Alpha virt. eigenvalues -- 0.73482 0.74108 0.74223 0.74366 0.74606 Alpha virt. eigenvalues -- 0.74940 0.75079 0.75525 0.76035 0.76400 Alpha virt. eigenvalues -- 0.76737 0.76943 0.77200 0.77331 0.77996 Alpha virt. eigenvalues -- 0.78275 0.78469 0.78892 0.79138 0.79394 Alpha virt. eigenvalues -- 0.79867 0.79942 0.80749 0.81549 0.81774 Alpha virt. eigenvalues -- 0.82183 0.82750 0.82851 0.83526 0.83806 Alpha virt. eigenvalues -- 0.84196 0.84720 0.85363 0.85715 0.85987 Alpha virt. eigenvalues -- 0.86467 0.86926 0.87110 0.87740 0.88354 Alpha virt. eigenvalues -- 0.89453 0.89496 0.90248 0.91226 0.91676 Alpha virt. eigenvalues -- 0.92061 0.92367 0.92862 0.93465 0.94036 Alpha virt. eigenvalues -- 0.94432 0.94937 0.95250 0.95876 0.96190 Alpha virt. eigenvalues -- 0.97510 0.97931 0.98174 0.98707 0.99434 Alpha virt. eigenvalues -- 0.99944 1.00560 1.00739 1.01139 1.01802 Alpha virt. eigenvalues -- 1.02250 1.02860 1.03170 1.03977 1.04411 Alpha virt. eigenvalues -- 1.04475 1.05049 1.05298 1.05437 1.05802 Alpha virt. eigenvalues -- 1.06329 1.06403 1.07110 1.07170 1.07399 Alpha virt. eigenvalues -- 1.07966 1.08231 1.08554 1.09698 1.10061 Alpha virt. eigenvalues -- 1.10724 1.10888 1.11155 1.11557 1.12334 Alpha virt. eigenvalues -- 1.12984 1.13078 1.13378 1.13861 1.15276 Alpha virt. eigenvalues -- 1.15798 1.16070 1.16272 1.17105 1.17235 Alpha virt. eigenvalues -- 1.17742 1.18120 1.18423 1.19340 1.19728 Alpha virt. eigenvalues -- 1.19983 1.20769 1.21080 1.21610 1.21982 Alpha virt. eigenvalues -- 1.22907 1.23148 1.23799 1.24276 1.25020 Alpha virt. eigenvalues -- 1.25224 1.25686 1.26102 1.26907 1.27486 Alpha virt. eigenvalues -- 1.28115 1.28714 1.29705 1.29991 1.31274 Alpha virt. eigenvalues -- 1.31746 1.32217 1.32788 1.33273 1.33371 Alpha virt. eigenvalues -- 1.33951 1.34267 1.35067 1.35800 1.36240 Alpha virt. eigenvalues -- 1.36999 1.38307 1.39205 1.39421 1.43118 Alpha virt. eigenvalues -- 1.44057 1.44177 1.44851 1.46050 1.46330 Alpha virt. eigenvalues -- 1.46507 1.47308 1.47841 1.47966 1.48840 Alpha virt. eigenvalues -- 1.49283 1.49724 1.50020 1.50359 1.50911 Alpha virt. eigenvalues -- 1.51753 1.52172 1.52728 1.53069 1.53587 Alpha virt. eigenvalues -- 1.53920 1.53942 1.54224 1.54774 1.54935 Alpha virt. eigenvalues -- 1.55475 1.55823 1.56240 1.56312 1.56729 Alpha virt. eigenvalues -- 1.57053 1.57201 1.57683 1.57854 1.58105 Alpha virt. eigenvalues -- 1.58278 1.58644 1.58701 1.58981 1.59470 Alpha virt. eigenvalues -- 1.59671 1.59856 1.59993 1.60727 1.60881 Alpha virt. eigenvalues -- 1.61250 1.61364 1.61572 1.62042 1.62634 Alpha virt. eigenvalues -- 1.62712 1.63244 1.63562 1.63685 1.64271 Alpha virt. eigenvalues -- 1.64551 1.65012 1.65405 1.65657 1.66486 Alpha virt. eigenvalues -- 1.66944 1.67090 1.67569 1.67725 1.67776 Alpha virt. eigenvalues -- 1.68467 1.68904 1.69456 1.69955 1.70627 Alpha virt. eigenvalues -- 1.70664 1.70939 1.70986 1.71472 1.71823 Alpha virt. eigenvalues -- 1.72174 1.72634 1.73070 1.73422 1.73934 Alpha virt. eigenvalues -- 1.74004 1.74495 1.75082 1.75685 1.75785 Alpha virt. eigenvalues -- 1.76248 1.76751 1.76945 1.77161 1.77515 Alpha virt. eigenvalues -- 1.77937 1.78172 1.78946 1.79603 1.79789 Alpha virt. eigenvalues -- 1.80336 1.80552 1.81113 1.81246 1.81586 Alpha virt. eigenvalues -- 1.81695 1.81858 1.82332 1.82717 1.83127 Alpha virt. eigenvalues -- 1.83293 1.83466 1.83826 1.83968 1.84535 Alpha virt. eigenvalues -- 1.85213 1.85492 1.85719 1.86203 1.86708 Alpha virt. eigenvalues -- 1.86990 1.87293 1.87662 1.88630 1.88806 Alpha virt. eigenvalues -- 1.89252 1.90174 1.90504 1.91304 1.91613 Alpha virt. eigenvalues -- 1.92020 1.92218 1.92724 1.93243 1.93546 Alpha virt. eigenvalues -- 1.93713 1.94049 1.94855 1.95663 1.96020 Alpha virt. eigenvalues -- 1.96137 1.96387 1.96842 1.97450 1.97839 Alpha virt. eigenvalues -- 1.98324 1.98706 1.99109 1.99672 1.99844 Alpha virt. eigenvalues -- 2.00146 2.00202 2.00763 2.01308 2.01922 Alpha virt. eigenvalues -- 2.02117 2.02230 2.02405 2.03348 2.03586 Alpha virt. eigenvalues -- 2.03996 2.04527 2.04784 2.05090 2.05386 Alpha virt. eigenvalues -- 2.05836 2.06006 2.06772 2.07274 2.07583 Alpha virt. eigenvalues -- 2.08247 2.08553 2.09121 2.09615 2.10206 Alpha virt. eigenvalues -- 2.10918 2.11634 2.12218 2.12616 2.13456 Alpha virt. eigenvalues -- 2.14112 2.14904 2.15707 2.15996 2.16292 Alpha virt. eigenvalues -- 2.16555 2.18244 2.18539 2.18785 2.19696 Alpha virt. eigenvalues -- 2.20009 2.20459 2.20777 2.21510 2.21662 Alpha virt. eigenvalues -- 2.22013 2.22716 2.22989 2.24455 2.25091 Alpha virt. eigenvalues -- 2.25632 2.26889 2.26935 2.27927 2.28127 Alpha virt. eigenvalues -- 2.28997 2.29435 2.30085 2.30829 2.31127 Alpha virt. eigenvalues -- 2.31349 2.31500 2.31996 2.32563 2.32988 Alpha virt. eigenvalues -- 2.33442 2.33919 2.34797 2.35229 2.36323 Alpha virt. eigenvalues -- 2.36847 2.37124 2.37736 2.38260 2.39081 Alpha virt. eigenvalues -- 2.39400 2.39946 2.40254 2.40784 2.41607 Alpha virt. eigenvalues -- 2.41731 2.42227 2.42895 2.43454 2.43843 Alpha virt. eigenvalues -- 2.44924 2.45385 2.46210 2.46483 2.46789 Alpha virt. eigenvalues -- 2.47246 2.47762 2.47982 2.48398 2.49196 Alpha virt. eigenvalues -- 2.49535 2.49910 2.50709 2.51135 2.51947 Alpha virt. eigenvalues -- 2.52237 2.52608 2.55059 2.55111 2.55355 Alpha virt. eigenvalues -- 2.55941 2.56807 2.57153 2.57267 2.57712 Alpha virt. eigenvalues -- 2.58295 2.58976 2.59713 2.60208 2.60268 Alpha virt. eigenvalues -- 2.60677 2.61141 2.61368 2.61955 2.62430 Alpha virt. eigenvalues -- 2.62601 2.62985 2.63798 2.64168 2.64614 Alpha virt. eigenvalues -- 2.65039 2.65412 2.65768 2.65972 2.66505 Alpha virt. eigenvalues -- 2.67239 2.67718 2.68244 2.68588 2.68853 Alpha virt. eigenvalues -- 2.69352 2.69831 2.70232 2.70384 2.70589 Alpha virt. eigenvalues -- 2.71191 2.71538 2.71801 2.72102 2.72504 Alpha virt. eigenvalues -- 2.73053 2.73495 2.74006 2.74293 2.75126 Alpha virt. eigenvalues -- 2.75264 2.75687 2.76362 2.76889 2.76961 Alpha virt. eigenvalues -- 2.77605 2.77725 2.78193 2.78532 2.79250 Alpha virt. eigenvalues -- 2.79473 2.80329 2.80519 2.80806 2.81070 Alpha virt. eigenvalues -- 2.81355 2.81639 2.82175 2.82398 2.83229 Alpha virt. eigenvalues -- 2.83429 2.84130 2.84188 2.84608 2.85110 Alpha virt. eigenvalues -- 2.85558 2.86142 2.86539 2.87268 2.87296 Alpha virt. eigenvalues -- 2.88027 2.88371 2.88664 2.89080 2.89877 Alpha virt. eigenvalues -- 2.90306 2.90753 2.90927 2.91627 2.91752 Alpha virt. eigenvalues -- 2.92449 2.92940 2.93604 2.94543 2.94902 Alpha virt. eigenvalues -- 2.95208 2.95762 2.96946 2.97636 2.97826 Alpha virt. eigenvalues -- 2.98216 2.98488 2.98624 3.00021 3.00259 Alpha virt. eigenvalues -- 3.00700 3.01226 3.02557 3.02857 3.04171 Alpha virt. eigenvalues -- 3.04708 3.05031 3.05788 3.06270 3.07295 Alpha virt. eigenvalues -- 3.08033 3.08591 3.09143 3.10894 3.10971 Alpha virt. eigenvalues -- 3.11939 3.12683 3.13337 3.14817 3.14957 Alpha virt. eigenvalues -- 3.15733 3.16189 3.18228 3.18670 3.18945 Alpha virt. eigenvalues -- 3.19973 3.20644 3.20875 3.22034 3.22363 Alpha virt. eigenvalues -- 3.23647 3.23883 3.24987 3.27031 3.27658 Alpha virt. eigenvalues -- 3.28329 3.28739 3.29950 3.30944 3.31383 Alpha virt. eigenvalues -- 3.31870 3.32993 3.34798 3.35087 3.35946 Alpha virt. eigenvalues -- 3.36568 3.37507 3.38745 3.39506 3.40473 Alpha virt. eigenvalues -- 3.40546 3.43715 3.45280 3.45763 3.46642 Alpha virt. eigenvalues -- 3.47324 3.50651 3.51993 3.52899 3.54820 Alpha virt. eigenvalues -- 3.55472 3.57639 3.59660 3.60541 3.61654 Alpha virt. eigenvalues -- 3.63183 3.63739 3.64306 3.66804 3.67360 Alpha virt. eigenvalues -- 3.71100 3.72005 3.73732 3.74355 3.77838 Alpha virt. eigenvalues -- 3.80116 3.80413 3.81625 3.81947 3.83560 Alpha virt. eigenvalues -- 3.87715 3.87789 3.87999 3.88259 3.88729 Alpha virt. eigenvalues -- 3.89539 3.89633 3.90380 3.90522 3.90824 Alpha virt. eigenvalues -- 3.91334 3.91738 3.92247 3.92274 3.94376 Alpha virt. eigenvalues -- 3.95294 3.95705 3.96829 3.97541 3.98329 Alpha virt. eigenvalues -- 3.99390 4.07165 4.09282 4.11614 4.13158 Alpha virt. eigenvalues -- 4.14461 4.14912 4.19614 4.20129 4.20141 Alpha virt. eigenvalues -- 4.22615 4.23124 4.24557 4.24745 4.27896 Alpha virt. eigenvalues -- 4.34514 4.35783 4.36631 4.38973 4.39300 Alpha virt. eigenvalues -- 4.39686 4.40164 4.43823 4.46175 4.49001 Alpha virt. eigenvalues -- 4.52039 4.54854 4.56028 4.58086 4.59811 Alpha virt. eigenvalues -- 4.91791 4.92418 4.92896 4.98963 5.03471 Alpha virt. eigenvalues -- 5.11511 5.13772 5.15481 5.18061 5.34464 Alpha virt. eigenvalues -- 5.41218 5.48941 5.53449 5.54124 5.59455 Alpha virt. eigenvalues -- 5.65096 5.79238 5.80379 6.12649 7.64978 Alpha virt. eigenvalues -- 7.72281 7.82877 9.64636 23.64744 23.66339 Alpha virt. eigenvalues -- 23.67272 23.68444 23.91905 23.92911 23.93416 Alpha virt. eigenvalues -- 23.94001 23.94334 24.00215 24.01855 24.02480 Alpha virt. eigenvalues -- 24.02846 24.03298 24.04262 24.05331 24.05789 Alpha virt. eigenvalues -- 24.06604 24.07610 24.07770 24.08493 24.08938 Alpha virt. eigenvalues -- 24.09373 24.09791 24.10127 24.12039 24.12440 Alpha virt. eigenvalues -- 24.14759 24.15912 24.16756 24.18106 24.23393 Alpha virt. eigenvalues -- 24.23834 24.24217 24.31883 24.32567 24.32794 Alpha virt. eigenvalues -- 25.66137 25.68655 25.76245 31.04896 31.08791 Alpha virt. eigenvalues -- 31.14007 35.72079 35.75243 49.93229 50.12219 Alpha virt. eigenvalues -- 50.15201 134.38416 215.66702 713.76689 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.531339 2 Cl -0.967462 3 O -0.589897 4 O -0.586051 5 N -0.657520 6 N -0.570839 7 C 0.335204 8 C -0.068057 9 C -0.082991 10 H 0.136425 11 C -0.140976 12 C -0.064643 13 H 0.129589 14 C -0.239977 15 C 0.318581 16 H 0.171471 17 C 0.045210 18 H 0.206900 19 C -0.267565 20 H 0.153021 21 H 0.150102 22 C -0.239204 23 H 0.132821 24 H 0.141577 25 C -0.233009 26 H 0.141196 27 H 0.132020 28 C -0.269467 29 H 0.152236 30 H 0.159511 31 C -0.056108 32 H 0.174924 33 C 0.293650 34 H 0.169225 35 C -0.184380 36 C -0.055476 37 H 0.131043 38 C -0.122059 39 C -0.086672 40 H 0.136319 41 C -0.037723 42 C 0.309481 43 O -0.485758 44 H 0.127021 45 H 0.125448 46 C -0.136643 47 C -0.078238 48 H 0.182323 49 C -0.091279 50 C -0.096565 51 C -0.078260 52 C -0.105993 53 H 0.148047 54 C -0.112182 55 H 0.140102 56 C -0.086573 57 H 0.147297 58 H 0.138346 59 H 0.141135 60 C -0.240223 61 C -0.242254 62 C -0.294755 63 H 0.139120 64 H 0.114142 65 H 0.119547 66 C -0.290408 67 H 0.116173 68 H 0.144767 69 H 0.121859 70 C -0.314952 71 H 0.126999 72 H 0.129255 73 H 0.128336 74 C -0.290392 75 H 0.114189 76 H 0.157053 77 H 0.111382 78 C -0.286422 79 H 0.114438 80 H 0.139145 81 H 0.116520 82 C -0.313330 83 H 0.126549 84 H 0.126498 85 H 0.128110 86 H 0.196383 87 H 0.192270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.531339 2 Cl -0.967462 3 O -0.589897 4 O -0.586051 5 N -0.657520 6 N -0.570839 7 C 0.335204 8 C -0.068057 9 C 0.053434 11 C -0.015527 12 C 0.064946 14 C -0.239977 15 C 0.490052 17 C 0.252109 19 C 0.035558 22 C 0.035193 25 C 0.040208 28 C 0.042280 31 C 0.118815 33 C 0.462875 35 C -0.184380 36 C 0.075568 38 C 0.004963 39 C 0.049647 41 C -0.037723 42 C 0.309481 43 O -0.485758 46 C 0.252010 47 C 0.104085 49 C -0.091279 50 C 0.051482 51 C 0.061842 52 C 0.041304 54 C 0.026165 56 C 0.054562 60 C -0.240223 61 C -0.242254 62 C 0.078055 66 C 0.092391 70 C 0.069638 74 C 0.092232 78 C 0.083682 82 C 0.067827 APT charges: 1 1 Mn 1.187533 2 Cl -1.064620 3 O -1.681096 4 O -0.975616 5 N -1.151640 6 N -0.529603 7 C 1.155926 8 C -0.291413 9 C 0.175778 10 H 0.054810 11 C -0.468169 12 C 0.341693 13 H 0.046818 14 C -0.888207 15 C 1.314505 16 H 0.035711 17 C 0.228702 18 H 0.033202 19 C 0.070436 20 H -0.040674 21 H -0.039179 22 C 0.132462 23 H -0.038851 24 H -0.052322 25 C 0.154210 26 H -0.053725 27 H -0.047296 28 C 0.004157 29 H -0.029806 30 H 0.010440 31 C 0.389919 32 H -0.058482 33 C 0.882807 34 H 0.069057 35 C -0.581080 36 C 0.183100 37 H 0.066595 38 C -0.294141 39 C 0.123104 40 H 0.072415 41 C -0.127011 42 C 0.592451 43 O 1.159738 44 H 0.038875 45 H 0.024679 46 C -1.556558 47 C 1.085706 48 H 0.138185 49 C -0.693663 50 C 0.052119 51 C 0.274318 52 C -0.306332 53 H 0.091533 54 C -0.138179 55 H 0.066788 56 C 0.081517 57 H 0.065110 58 H 0.039224 59 H 0.053985 60 C 0.221617 61 C 0.200521 62 C -0.022711 63 H 0.039853 64 H -0.023461 65 H -0.026810 66 C 0.002562 67 H -0.033936 68 H 0.048893 69 H -0.039406 70 C 0.046268 71 H -0.026290 72 H -0.024034 73 H -0.024826 74 C 0.016293 75 H -0.040729 76 H 0.057994 77 H -0.044420 78 C 0.027461 79 H -0.040050 80 H 0.012716 81 H -0.039399 82 C 0.060705 83 H -0.030623 84 H -0.031252 85 H -0.023957 86 H 0.197875 87 H 0.149204 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.187533 2 Cl -1.064620 3 O -1.681096 4 O -0.975616 5 N -1.151640 6 N -0.529603 7 C 1.155926 8 C -0.291413 9 C 0.230589 11 C -0.443490 12 C 0.388511 14 C -0.888207 15 C 1.350216 17 C 0.261905 19 C -0.009417 22 C 0.041289 25 C 0.053189 28 C -0.015210 31 C 0.331437 33 C 0.951864 35 C -0.581080 36 C 0.249695 38 C -0.255267 39 C 0.195519 41 C -0.127011 42 C 0.592451 43 O 1.159738 46 C -1.209479 47 C 1.223891 49 C -0.693663 50 C 0.143652 51 C 0.341106 52 C -0.241223 54 C -0.098956 56 C 0.135502 60 C 0.221617 61 C 0.200521 62 C -0.033129 66 C -0.021887 70 C -0.028882 74 C -0.010861 78 C -0.039272 82 C -0.025126 Electronic spatial extent (au): = 21977.8929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1045 Y= -2.1440 Z= -19.9322 Tot= 20.0475 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.9044 YY= -242.0576 ZZ= -328.6070 XY= -28.7789 XZ= -33.3524 YZ= -42.9370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9519 YY= 23.7987 ZZ= -62.7507 XY= -28.7789 XZ= -33.3524 YZ= -42.9370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.4791 YYY= 53.4136 ZZZ= -288.0855 XYY= -26.5969 XXY= -21.4761 XXZ= -85.7883 XZZ= -95.6518 YZZ= -126.6370 YYZ= -109.6690 XYZ= -90.7906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12688.3274 YYYY= -10743.8901 ZZZZ= -5269.4303 XXXY= -416.5467 XXXZ= -157.4640 YYYX= -349.0016 YYYZ= -324.1645 ZZZX= -401.1785 ZZZY= -682.0946 XXYY= -3992.8356 XXZZ= -3453.2368 YYZZ= -3001.1045 XXYZ= -167.2344 YYXZ= -209.1032 ZZXY= -239.2039 N-N= 6.714961051929D+03 E-N=-2.129132612636D+04 KE= 3.335690160135D+03 Exact polarizability:1036.003 -98.453 740.547 -88.769 -18.659 575.439 Approx polarizability: 702.749 -40.366 572.467 -24.483 -26.557 475.357 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 --- -649.7586 -7.7983 0.0029 0.0034 0.0039 2.6638 Low frequencies --- 7.0421 22.0114 23.9618 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1441.5767152 838.5753430 609.0181144 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 -- -649.7586 21.9411 23.6534 Red. masses -- 11.1313 4.7908 6.5956 Frc consts -- 2.7688 0.0014 0.0022 IR Inten -- 5509.7654 3.7666 15.8314 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 2 17 0.00 0.00 0.00 0.03 0.10 -0.03 0.26 0.13 -0.03 3 8 0.03 0.02 0.06 -0.02 0.00 -0.02 -0.01 -0.02 0.00 4 8 -0.04 0.02 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 5 7 -0.01 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.04 6 7 -0.05 0.00 0.06 -0.01 -0.02 0.00 -0.01 -0.01 0.00 7 6 0.00 0.01 0.00 -0.02 0.00 0.03 -0.01 -0.02 0.01 8 6 0.02 0.00 0.00 -0.03 0.01 0.05 0.00 -0.02 -0.05 9 6 0.01 0.00 0.00 -0.03 0.02 0.11 -0.01 -0.02 -0.01 10 1 0.02 0.00 0.01 -0.04 0.02 0.13 0.00 -0.01 -0.05 11 6 0.00 0.00 0.00 -0.02 0.01 0.15 -0.01 -0.03 0.07 12 6 0.00 0.00 0.00 -0.01 0.01 0.12 -0.02 -0.03 0.11 13 1 0.00 0.00 0.00 -0.01 0.01 0.14 -0.02 -0.04 0.16 14 6 0.00 0.00 0.00 -0.01 0.00 0.06 -0.01 -0.03 0.07 15 6 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.03 0.08 16 1 0.02 -0.01 0.02 0.00 0.00 0.04 -0.02 -0.04 0.12 17 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.03 18 1 -0.01 -0.01 0.00 0.00 0.03 -0.03 0.01 -0.02 0.02 19 6 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.02 0.05 20 1 0.00 0.00 0.00 0.00 0.02 -0.09 -0.01 -0.03 0.07 21 1 0.00 0.00 0.00 0.00 -0.04 -0.08 -0.05 -0.02 0.05 22 6 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.02 -0.02 0.02 23 1 0.00 0.00 0.00 0.00 0.03 -0.10 0.00 -0.02 0.02 24 1 -0.01 -0.01 0.00 0.01 -0.01 -0.14 -0.03 -0.02 0.03 25 6 0.00 -0.01 0.00 0.01 -0.03 -0.09 -0.04 -0.01 -0.01 26 1 0.00 -0.01 0.01 0.01 -0.02 -0.10 -0.04 0.00 -0.02 27 1 0.00 0.00 0.00 0.01 -0.06 -0.09 -0.06 0.00 0.00 28 6 0.00 -0.01 0.00 0.00 -0.02 -0.04 -0.02 -0.01 -0.02 29 1 -0.01 -0.02 -0.01 0.00 -0.04 -0.03 -0.04 0.00 -0.04 30 1 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 -0.01 -0.03 31 6 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.01 0.00 32 1 0.01 -0.03 -0.01 0.00 -0.04 -0.03 -0.05 -0.01 0.01 33 6 -0.02 -0.03 0.00 -0.02 -0.01 0.04 -0.01 -0.01 -0.01 34 1 -0.02 -0.02 -0.09 -0.03 0.00 0.06 -0.01 0.00 -0.02 35 6 -0.01 0.00 0.02 -0.03 -0.01 0.04 -0.01 0.00 0.00 36 6 0.00 0.00 0.00 -0.03 0.00 0.08 -0.01 0.00 0.01 37 1 0.00 0.00 -0.01 -0.04 0.01 0.11 -0.01 0.00 0.00 38 6 -0.01 0.00 0.01 -0.03 -0.01 0.06 -0.01 0.01 0.03 39 6 0.00 0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.05 40 1 -0.01 0.01 0.00 -0.03 -0.03 -0.03 -0.02 0.02 0.07 41 6 -0.01 0.01 0.00 -0.02 -0.03 -0.04 -0.01 0.01 0.04 42 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.01 43 8 -0.29 -0.04 0.46 0.01 -0.01 -0.01 -0.02 0.00 0.00 44 1 -0.01 0.00 -0.01 -0.04 0.00 0.08 -0.01 0.01 0.04 45 1 0.00 -0.01 0.00 -0.02 0.02 0.19 -0.02 -0.03 0.10 46 6 0.44 0.13 -0.50 0.04 -0.05 0.00 -0.03 0.00 -0.01 47 6 -0.04 0.08 -0.12 0.03 -0.02 0.02 -0.03 0.00 -0.01 48 1 -0.10 0.06 0.27 0.01 -0.01 0.02 -0.02 0.00 -0.01 49 6 0.03 -0.04 -0.01 0.05 0.00 0.05 -0.03 -0.01 0.00 50 6 0.03 0.02 0.00 0.09 -0.01 0.04 -0.03 0.00 0.00 51 6 -0.03 -0.02 -0.02 0.04 0.04 0.08 -0.03 -0.01 0.00 52 6 0.03 0.00 0.00 0.11 0.01 0.06 -0.03 0.00 0.01 53 1 0.03 0.01 0.00 0.09 -0.04 0.02 -0.03 0.00 0.00 54 6 0.00 -0.03 0.01 0.07 0.07 0.10 -0.03 -0.01 0.01 55 1 -0.02 -0.02 -0.02 0.02 0.05 0.09 -0.03 -0.01 0.00 56 6 0.02 -0.02 0.00 0.10 0.05 0.09 -0.03 -0.01 0.02 57 1 0.01 0.00 0.00 0.13 0.00 0.05 -0.03 0.00 0.01 58 1 0.00 -0.01 0.02 0.06 0.10 0.13 -0.03 -0.01 0.01 59 1 0.02 -0.02 0.02 0.12 0.07 0.11 -0.04 0.00 0.02 60 6 0.00 0.00 0.00 -0.01 -0.04 -0.11 -0.02 0.01 0.06 61 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.01 -0.01 -0.14 62 6 0.00 0.00 0.00 0.00 0.03 -0.12 0.02 -0.04 0.04 63 1 -0.01 -0.01 -0.01 -0.01 0.04 -0.07 0.03 -0.05 -0.01 64 1 0.00 0.01 0.00 0.01 0.08 -0.13 0.04 -0.07 0.07 65 1 0.00 0.00 0.00 0.01 0.02 -0.17 0.02 -0.04 0.05 66 6 0.00 0.00 0.00 -0.02 -0.12 -0.09 -0.05 0.06 0.01 67 1 0.00 0.00 0.00 -0.03 -0.18 -0.09 -0.08 0.11 0.02 68 1 -0.01 0.00 0.01 -0.02 -0.10 -0.03 -0.06 0.04 -0.05 69 1 0.00 0.00 0.00 -0.02 -0.12 -0.15 -0.04 0.05 0.03 70 6 0.00 0.00 0.00 0.00 -0.06 -0.19 -0.03 0.03 0.13 71 1 0.00 0.00 0.00 -0.02 -0.11 -0.19 -0.05 0.07 0.14 72 1 0.00 0.00 0.00 0.01 -0.07 -0.25 -0.03 0.03 0.15 73 1 0.00 0.00 0.00 0.02 0.00 -0.20 -0.02 -0.01 0.16 74 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.09 -0.16 75 1 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.08 -0.23 76 1 0.00 -0.01 0.01 0.01 -0.02 -0.04 -0.04 -0.10 -0.10 77 1 0.00 0.00 0.00 0.03 -0.03 0.01 -0.06 -0.14 -0.17 78 6 0.00 0.00 0.00 -0.08 0.03 -0.02 0.05 0.07 -0.13 79 1 0.01 0.00 0.00 -0.11 0.06 0.00 0.08 0.14 -0.12 80 1 0.01 -0.01 -0.01 -0.08 0.02 -0.04 0.05 0.06 -0.07 81 1 0.00 0.00 0.00 -0.10 0.03 -0.05 0.04 0.08 -0.20 82 6 0.00 0.00 0.00 -0.05 0.02 0.05 0.02 0.01 -0.23 83 1 0.00 0.00 0.00 -0.02 0.01 0.08 -0.01 -0.05 -0.25 84 1 0.00 0.00 0.00 -0.08 0.04 0.07 0.04 0.07 -0.22 85 1 0.00 0.00 0.00 -0.06 0.02 0.02 0.02 0.02 -0.30 86 1 -0.11 -0.13 0.24 0.06 -0.07 0.02 -0.03 -0.01 0.00 87 1 -0.03 0.04 -0.06 0.04 -0.07 -0.03 -0.02 0.00 -0.01 4 5 6 A A A Frequencies -- 26.9241 32.8798 39.1241 Red. masses -- 6.1977 7.5718 4.9880 Frc consts -- 0.0026 0.0048 0.0045 IR Inten -- 10.1588 11.8492 1.5649 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.01 0.02 0.01 0.01 0.05 -0.02 -0.02 0.09 2 17 0.21 0.14 0.02 -0.16 0.24 0.05 -0.03 0.00 -0.01 3 8 -0.02 0.00 0.01 0.02 0.01 0.06 -0.02 0.01 0.15 4 8 -0.02 -0.01 0.02 0.02 0.00 0.04 0.00 0.00 0.09 5 7 -0.02 0.00 -0.01 0.01 0.01 0.03 0.00 0.01 0.04 6 7 -0.02 0.00 0.03 0.01 0.01 0.05 -0.01 -0.02 0.02 7 6 -0.01 0.00 -0.04 0.02 0.00 0.03 -0.01 0.02 0.05 8 6 -0.01 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.03 -0.02 9 6 -0.01 -0.01 -0.12 0.03 -0.01 -0.02 0.01 0.04 -0.10 10 1 0.00 -0.02 -0.11 0.04 -0.02 -0.04 0.01 0.05 -0.15 11 6 0.00 0.00 -0.22 0.02 -0.02 0.01 0.01 0.05 -0.12 12 6 -0.01 0.00 -0.21 0.01 -0.01 0.03 0.01 0.04 -0.07 13 1 -0.01 0.01 -0.28 0.00 -0.01 0.04 0.02 0.04 -0.09 14 6 -0.01 0.00 -0.12 0.01 0.00 0.04 0.00 0.03 0.01 15 6 -0.02 0.01 -0.09 0.01 0.01 0.04 0.01 0.02 0.02 16 1 -0.03 0.01 -0.14 0.00 0.00 0.04 0.01 0.03 0.00 17 6 -0.03 -0.01 0.02 0.00 0.02 0.01 0.02 0.00 0.01 18 1 -0.05 -0.02 0.03 0.00 0.05 0.01 0.04 0.02 0.01 19 6 -0.02 0.00 0.04 0.00 0.01 -0.03 0.03 0.00 -0.01 20 1 -0.03 -0.01 0.03 0.00 0.03 -0.04 0.04 0.02 0.00 21 1 0.00 0.02 0.03 0.01 -0.01 -0.03 0.00 -0.02 0.00 22 6 -0.02 -0.01 0.08 0.00 0.02 -0.04 0.04 0.00 -0.06 23 1 -0.04 -0.03 0.08 -0.01 0.05 -0.04 0.06 0.02 -0.06 24 1 -0.02 0.00 0.09 -0.01 0.02 -0.07 0.04 -0.01 -0.07 25 6 -0.01 0.00 0.08 0.00 0.01 -0.02 0.02 -0.03 -0.08 26 1 -0.01 0.00 0.11 0.00 0.02 -0.03 0.03 -0.04 -0.11 27 1 0.00 0.02 0.08 0.01 -0.02 -0.03 -0.01 -0.06 -0.07 28 6 -0.02 0.00 0.07 0.01 0.02 0.01 0.01 -0.03 -0.05 29 1 -0.01 0.01 0.07 0.01 0.00 0.02 -0.01 -0.05 -0.07 30 1 -0.03 -0.02 0.07 0.00 0.04 0.02 0.03 -0.01 -0.06 31 6 -0.01 0.00 0.04 0.01 0.01 0.02 0.00 -0.03 -0.01 32 1 0.00 0.01 0.04 0.02 -0.01 0.02 -0.03 -0.05 0.00 33 6 -0.02 0.00 0.03 0.02 0.02 0.04 0.00 -0.02 -0.01 34 1 -0.02 0.00 0.04 0.01 0.02 0.03 0.01 -0.03 -0.04 35 6 -0.02 -0.01 0.02 0.02 0.01 0.03 0.01 -0.02 0.00 36 6 -0.02 -0.01 0.01 0.03 0.01 0.01 0.02 -0.03 -0.04 37 1 -0.02 -0.01 0.02 0.02 0.02 0.01 0.02 -0.03 -0.07 38 6 -0.01 -0.02 -0.02 0.04 0.00 -0.03 0.02 -0.03 -0.05 39 6 -0.01 -0.02 -0.04 0.04 0.00 -0.05 0.02 -0.03 -0.03 40 1 0.00 -0.03 -0.07 0.05 -0.01 -0.08 0.03 -0.03 -0.05 41 6 -0.01 -0.02 -0.03 0.04 -0.01 -0.03 0.01 -0.02 0.01 42 6 -0.02 -0.01 0.00 0.03 0.00 0.02 0.01 -0.01 0.04 43 8 0.00 -0.01 0.02 0.01 0.01 0.05 -0.06 -0.07 0.09 44 1 -0.01 -0.02 -0.03 0.04 0.00 -0.05 0.03 -0.04 -0.09 45 1 0.00 0.00 -0.29 0.01 -0.02 0.00 0.02 0.05 -0.18 46 6 0.00 0.02 0.03 0.00 0.03 0.05 -0.12 -0.14 0.03 47 6 0.00 0.02 0.03 0.01 -0.03 0.05 -0.11 -0.06 -0.02 48 1 0.00 0.01 0.05 0.05 -0.05 0.07 -0.15 -0.03 -0.08 49 6 -0.01 0.01 0.02 -0.04 -0.08 0.01 -0.04 0.00 -0.01 50 6 -0.01 0.01 0.00 -0.10 -0.06 -0.03 0.04 -0.02 0.05 51 6 -0.01 0.00 0.02 -0.03 -0.15 0.01 -0.05 0.08 -0.08 52 6 -0.01 0.00 -0.02 -0.14 -0.11 -0.07 0.11 0.03 0.05 53 1 -0.01 0.01 0.00 -0.11 -0.01 -0.02 0.05 -0.09 0.10 54 6 -0.01 0.00 0.00 -0.08 -0.19 -0.04 0.02 0.14 -0.08 55 1 0.00 0.00 0.03 0.01 -0.16 0.03 -0.11 0.10 -0.13 56 6 -0.01 0.00 -0.02 -0.13 -0.18 -0.07 0.10 0.11 -0.02 57 1 -0.02 0.00 -0.03 -0.19 -0.10 -0.10 0.17 0.02 0.10 58 1 -0.01 -0.01 0.00 -0.07 -0.25 -0.04 0.02 0.20 -0.13 59 1 -0.02 -0.01 -0.03 -0.17 -0.21 -0.11 0.16 0.16 -0.02 60 6 0.00 -0.03 -0.06 0.05 -0.02 -0.06 0.01 -0.02 0.00 61 6 -0.01 -0.02 0.08 0.05 0.00 -0.05 0.01 0.04 -0.03 62 6 -0.04 0.03 -0.04 0.03 0.04 -0.05 0.00 0.01 0.01 63 1 -0.04 0.04 0.01 0.02 0.05 -0.01 0.00 0.02 0.04 64 1 -0.05 0.06 -0.07 0.01 0.06 -0.08 -0.01 0.03 -0.01 65 1 -0.03 0.02 -0.05 0.03 0.03 -0.07 0.00 0.01 0.00 66 6 0.02 -0.09 -0.01 0.06 -0.08 -0.03 0.02 -0.05 0.02 67 1 0.04 -0.14 -0.02 0.07 -0.12 -0.04 0.02 -0.06 0.01 68 1 0.03 -0.07 0.05 0.05 -0.08 0.02 0.01 -0.05 0.03 69 1 0.02 -0.08 -0.04 0.07 -0.09 -0.05 0.03 -0.06 0.01 70 6 0.01 -0.04 -0.13 0.07 -0.03 -0.14 0.02 -0.03 -0.04 71 1 0.02 -0.09 -0.14 0.08 -0.07 -0.14 0.03 -0.05 -0.04 72 1 0.01 -0.05 -0.16 0.08 -0.04 -0.17 0.02 -0.03 -0.04 73 1 0.00 0.00 -0.16 0.07 0.02 -0.16 0.01 -0.01 -0.05 74 6 -0.01 0.06 0.12 0.03 -0.03 -0.05 -0.07 0.00 -0.01 75 1 -0.02 0.05 0.19 0.04 -0.03 -0.08 -0.08 0.00 -0.03 76 1 -0.01 0.07 0.09 0.02 -0.03 -0.01 -0.08 -0.01 0.06 77 1 -0.01 0.12 0.11 0.00 -0.06 -0.06 -0.12 -0.01 -0.04 78 6 -0.01 -0.10 0.10 0.08 0.05 -0.04 0.07 0.06 0.01 79 1 -0.02 -0.18 0.07 0.09 0.07 -0.04 0.12 0.07 -0.01 80 1 -0.02 -0.08 0.06 0.07 0.06 0.00 0.06 0.07 0.07 81 1 0.00 -0.11 0.18 0.10 0.06 -0.06 0.09 0.06 0.00 82 6 -0.01 -0.04 0.13 0.06 0.00 -0.10 0.02 0.05 -0.13 83 1 -0.01 0.02 0.12 0.04 -0.04 -0.11 -0.03 0.03 -0.17 84 1 -0.01 -0.11 0.10 0.08 0.02 -0.10 0.07 0.07 -0.15 85 1 -0.01 -0.05 0.21 0.08 0.00 -0.13 0.02 0.05 -0.14 86 1 0.00 0.03 0.01 -0.04 0.07 0.02 -0.11 -0.18 0.10 87 1 -0.01 0.03 0.05 0.03 0.07 0.09 -0.17 -0.17 0.00 7 8 9 A A A Frequencies -- 41.8212 57.4496 59.6689 Red. masses -- 7.4614 5.5938 4.7890 Frc consts -- 0.0077 0.0109 0.0100 IR Inten -- 14.2415 2.7072 9.8152 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.03 -0.04 -0.02 0.02 0.02 0.01 0.00 0.02 2 17 -0.14 0.26 0.05 0.03 -0.01 0.06 0.03 -0.01 0.14 3 8 0.01 -0.03 -0.05 -0.02 0.01 -0.01 0.01 -0.01 0.00 4 8 0.00 -0.04 -0.05 -0.03 0.04 0.05 -0.01 -0.02 0.02 5 7 0.03 -0.04 0.00 -0.04 0.02 -0.01 0.01 0.00 -0.02 6 7 0.02 -0.04 -0.03 -0.03 0.03 0.03 0.01 -0.02 0.06 7 6 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.01 -0.02 0.00 8 6 -0.01 0.00 0.01 -0.03 0.00 0.00 0.01 -0.02 0.00 9 6 0.00 0.01 0.03 -0.03 -0.01 0.02 0.01 -0.03 0.01 10 1 -0.01 0.02 0.05 -0.03 -0.02 0.03 0.01 -0.03 0.01 11 6 0.01 0.01 0.03 -0.04 -0.02 0.04 0.01 -0.03 0.01 12 6 0.03 0.00 0.02 -0.05 -0.01 0.02 0.00 -0.02 0.01 13 1 0.04 0.00 0.03 -0.05 -0.01 0.03 0.00 -0.02 0.01 14 6 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.01 -0.02 0.00 15 6 0.03 -0.03 0.00 -0.05 0.01 -0.01 0.00 -0.01 -0.02 16 1 0.04 -0.03 0.02 -0.05 0.01 -0.01 0.00 -0.01 -0.03 17 6 0.04 -0.06 0.03 -0.06 0.03 -0.01 -0.01 0.02 -0.05 18 1 0.05 -0.10 0.02 -0.08 0.05 0.00 -0.06 0.11 -0.03 19 6 0.05 -0.04 0.10 -0.06 0.02 -0.04 0.00 0.00 -0.21 20 1 0.06 -0.06 0.12 -0.08 0.03 -0.07 -0.03 0.06 -0.28 21 1 0.04 0.01 0.10 -0.03 0.01 -0.05 0.06 -0.11 -0.24 22 6 0.06 -0.06 0.13 -0.08 0.04 -0.02 -0.01 0.03 -0.24 23 1 0.07 -0.12 0.13 -0.11 0.05 -0.01 -0.08 0.14 -0.22 24 1 0.07 -0.05 0.19 -0.08 0.03 -0.04 -0.01 0.00 -0.36 25 6 0.05 -0.04 0.10 -0.05 0.04 0.03 0.05 -0.04 -0.12 26 1 0.05 -0.05 0.12 -0.06 0.04 0.05 0.03 -0.03 -0.11 27 1 0.03 0.01 0.11 -0.01 0.03 0.02 0.13 -0.13 -0.14 28 6 0.04 -0.05 0.03 -0.05 0.04 0.05 0.02 -0.02 0.02 29 1 0.03 -0.03 0.01 -0.03 0.04 0.07 0.06 -0.07 0.09 30 1 0.05 -0.10 0.03 -0.07 0.04 0.06 -0.03 0.05 0.05 31 6 0.03 -0.04 0.01 -0.03 0.03 0.02 0.03 -0.02 0.02 32 1 0.02 -0.01 0.01 -0.01 0.02 0.01 0.06 -0.05 0.01 33 6 0.02 -0.06 -0.05 -0.02 0.02 0.00 0.01 -0.03 0.06 34 1 0.03 -0.08 -0.06 -0.01 0.02 -0.02 0.01 -0.03 0.07 35 6 0.01 -0.07 -0.05 -0.02 0.02 -0.03 0.00 -0.04 0.03 36 6 0.01 -0.09 -0.07 0.00 -0.01 -0.12 0.00 -0.06 0.01 37 1 0.02 -0.10 -0.08 0.00 -0.02 -0.15 0.00 -0.07 0.01 38 6 -0.01 -0.09 -0.05 0.00 -0.02 -0.16 -0.01 -0.07 -0.03 39 6 -0.03 -0.07 -0.02 -0.01 0.00 -0.10 -0.02 -0.06 -0.02 40 1 -0.04 -0.06 0.01 -0.02 -0.01 -0.13 -0.03 -0.07 -0.04 41 6 -0.03 -0.05 0.00 -0.03 0.02 -0.02 -0.02 -0.04 0.01 42 6 -0.01 -0.05 -0.04 -0.02 0.03 0.01 -0.01 -0.03 0.02 43 8 0.01 0.00 -0.05 0.04 -0.03 0.03 0.02 0.03 0.02 44 1 -0.01 -0.10 -0.07 0.01 -0.05 -0.23 -0.01 -0.09 -0.05 45 1 0.02 0.03 0.05 -0.05 -0.02 0.05 0.00 -0.03 0.01 46 6 0.00 0.00 -0.05 0.11 -0.06 0.08 0.00 0.14 0.03 47 6 0.00 0.03 -0.06 0.11 -0.06 0.09 0.01 0.12 0.03 48 1 -0.02 0.04 -0.06 0.10 -0.06 0.10 0.02 0.11 0.07 49 6 0.03 0.05 -0.06 0.12 -0.07 0.05 -0.01 0.10 -0.01 50 6 0.06 0.04 -0.03 0.13 -0.07 0.06 -0.03 0.10 -0.05 51 6 0.03 0.09 -0.07 0.13 -0.08 -0.05 -0.01 0.07 0.00 52 6 0.09 0.07 -0.03 0.14 -0.08 -0.03 -0.05 0.08 -0.07 53 1 0.06 0.02 -0.02 0.12 -0.06 0.14 -0.03 0.12 -0.05 54 6 0.05 0.11 -0.07 0.15 -0.09 -0.15 -0.02 0.05 -0.02 55 1 0.00 0.09 -0.09 0.13 -0.08 -0.06 0.01 0.07 0.03 56 6 0.08 0.10 -0.05 0.16 -0.10 -0.14 -0.04 0.06 -0.06 57 1 0.11 0.06 -0.01 0.15 -0.08 -0.01 -0.06 0.08 -0.10 58 1 0.05 0.13 -0.08 0.16 -0.11 -0.24 -0.02 0.03 -0.02 59 1 0.10 0.12 -0.04 0.17 -0.11 -0.22 -0.06 0.04 -0.08 60 6 -0.05 -0.02 0.06 -0.04 0.04 0.02 -0.04 -0.02 0.03 61 6 -0.04 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.02 0.00 62 6 -0.03 -0.08 0.05 -0.05 0.04 0.02 -0.04 -0.03 0.03 63 1 -0.02 -0.09 -0.01 -0.04 0.04 0.02 -0.02 -0.03 0.01 64 1 -0.02 -0.13 0.08 -0.05 0.03 0.02 -0.04 -0.05 0.03 65 1 -0.04 -0.07 0.08 -0.05 0.04 0.02 -0.05 -0.02 0.03 66 6 -0.05 0.07 0.02 -0.03 0.07 0.02 -0.03 0.01 0.02 67 1 -0.06 0.13 0.03 -0.02 0.09 0.01 -0.03 0.02 0.02 68 1 -0.03 0.07 -0.04 -0.02 0.07 0.00 -0.02 0.01 0.01 69 1 -0.06 0.09 0.06 -0.03 0.08 0.04 -0.04 0.02 0.04 70 6 -0.08 -0.01 0.16 -0.06 0.04 0.04 -0.06 -0.02 0.05 71 1 -0.08 0.05 0.16 -0.03 0.06 0.02 -0.05 -0.01 0.05 72 1 -0.10 0.02 0.21 -0.07 0.06 0.08 -0.08 -0.01 0.08 73 1 -0.10 -0.08 0.18 -0.09 0.01 0.02 -0.08 -0.06 0.05 74 6 -0.02 0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.02 0.01 75 1 -0.04 0.00 0.03 -0.01 0.00 -0.02 0.01 -0.02 0.01 76 1 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.02 77 1 0.00 0.02 0.03 -0.03 -0.02 -0.01 0.00 -0.02 0.00 78 6 -0.06 -0.04 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.01 79 1 -0.07 -0.04 0.01 -0.02 0.02 -0.01 0.03 -0.03 0.00 80 1 -0.05 -0.06 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.01 81 1 -0.09 -0.04 0.02 -0.01 0.01 -0.02 0.03 -0.02 0.02 82 6 -0.05 0.01 0.06 -0.02 -0.01 -0.02 0.02 -0.02 -0.01 83 1 -0.03 0.03 0.07 -0.02 -0.02 -0.02 0.02 -0.03 -0.01 84 1 -0.07 0.00 0.06 -0.02 0.00 -0.01 0.03 -0.02 -0.01 85 1 -0.07 0.01 0.07 -0.01 0.00 -0.03 0.03 -0.02 -0.01 86 1 0.02 -0.01 -0.04 0.12 -0.07 0.08 0.00 0.18 -0.02 87 1 -0.02 -0.01 -0.06 0.12 -0.06 0.06 0.00 0.16 0.10 10 11 12 A A A Frequencies -- 64.4112 75.7128 85.0193 Red. masses -- 10.6101 4.1547 3.5914 Frc consts -- 0.0259 0.0140 0.0153 IR Inten -- 32.3628 1.0349 0.3708 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.01 -0.05 -0.02 -0.01 0.02 0.01 -0.02 -0.02 2 17 0.05 -0.01 0.43 0.00 0.00 0.00 0.00 -0.01 0.07 3 8 -0.01 0.02 -0.02 -0.04 0.00 0.00 0.01 -0.04 -0.04 4 8 0.02 0.00 -0.08 0.01 -0.07 -0.06 0.02 0.03 0.02 5 7 0.00 0.01 -0.05 -0.01 -0.01 0.03 0.03 -0.04 0.07 6 7 0.00 0.01 -0.06 -0.03 -0.02 0.02 0.01 -0.01 -0.03 7 6 -0.01 0.02 -0.01 -0.04 0.02 0.00 0.01 -0.03 -0.02 8 6 -0.01 0.02 0.01 -0.05 0.05 -0.01 -0.01 0.00 -0.04 9 6 -0.01 0.02 0.02 -0.04 0.07 -0.04 0.01 0.03 -0.07 10 1 -0.02 0.02 0.04 -0.05 0.09 -0.05 0.00 0.05 -0.10 11 6 -0.01 0.02 0.02 -0.02 0.08 -0.06 0.03 0.02 -0.03 12 6 -0.01 0.02 -0.01 0.00 0.05 -0.04 0.04 0.00 0.04 13 1 0.00 0.02 -0.02 0.02 0.06 -0.05 0.05 -0.01 0.08 14 6 -0.01 0.02 -0.03 -0.02 0.03 -0.01 0.02 -0.03 0.05 15 6 0.00 0.02 -0.04 -0.01 0.01 0.01 0.03 -0.04 0.09 16 1 0.00 0.02 -0.04 0.00 0.01 0.00 0.03 -0.05 0.14 17 6 0.00 0.01 -0.04 -0.01 -0.01 0.02 0.03 -0.04 0.05 18 1 0.00 -0.01 -0.04 0.00 0.00 0.01 0.09 -0.07 0.03 19 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.04 0.12 20 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.06 -0.06 0.21 21 1 0.01 0.03 -0.01 -0.04 -0.02 0.01 -0.13 -0.03 0.16 22 6 0.00 0.01 0.02 -0.01 -0.01 -0.04 0.00 -0.02 -0.01 23 1 -0.01 -0.01 0.02 0.02 0.01 -0.04 0.11 -0.02 -0.05 24 1 0.00 0.01 0.03 -0.01 -0.01 -0.05 -0.05 -0.03 0.02 25 6 0.01 0.02 0.02 -0.02 -0.02 -0.05 -0.09 -0.01 -0.15 26 1 0.01 0.01 0.04 -0.02 -0.02 -0.09 -0.09 0.02 -0.26 27 1 0.02 0.05 0.02 -0.05 -0.05 -0.05 -0.22 -0.05 -0.12 28 6 0.00 0.01 -0.01 -0.02 -0.02 -0.03 -0.02 0.01 -0.15 29 1 0.01 0.03 0.00 -0.03 -0.03 -0.04 -0.07 0.01 -0.21 30 1 -0.02 -0.01 -0.01 0.00 0.01 -0.03 0.07 0.05 -0.17 31 6 0.00 0.02 -0.05 -0.03 -0.02 0.01 -0.02 -0.02 -0.04 32 1 0.01 0.03 -0.05 -0.04 -0.03 0.01 -0.10 -0.03 -0.01 33 6 0.00 0.02 -0.07 -0.02 -0.01 0.02 0.02 0.01 -0.02 34 1 0.00 0.02 -0.10 -0.03 0.00 0.01 0.01 0.02 -0.03 35 6 0.01 0.03 -0.05 0.00 0.00 0.01 0.02 0.02 -0.01 36 6 0.01 0.07 0.00 0.01 0.05 0.04 0.02 0.01 -0.01 37 1 0.00 0.08 0.01 -0.02 0.08 0.05 0.02 0.01 -0.02 38 6 0.02 0.08 0.05 0.04 0.06 0.04 0.01 0.01 -0.01 39 6 0.03 0.07 0.04 0.07 0.03 0.03 0.01 0.01 -0.01 40 1 0.04 0.08 0.08 0.10 0.04 0.05 0.00 0.01 -0.01 41 6 0.04 0.03 -0.02 0.06 -0.02 0.01 0.01 0.02 0.00 42 6 0.02 0.02 -0.05 0.02 -0.03 -0.02 0.02 0.02 0.01 43 8 -0.05 -0.03 -0.05 -0.02 0.02 0.02 0.02 0.01 -0.02 44 1 0.02 0.11 0.10 0.05 0.09 0.06 0.01 0.00 -0.01 45 1 -0.01 0.02 0.03 -0.01 0.10 -0.09 0.04 0.04 -0.05 46 6 -0.09 -0.19 -0.13 0.03 0.05 0.06 0.05 0.05 0.00 47 6 -0.08 -0.14 -0.15 0.03 0.03 0.08 0.05 0.04 0.01 48 1 -0.11 -0.12 -0.22 0.03 0.02 0.12 0.06 0.03 0.03 49 6 -0.06 -0.10 -0.07 0.03 0.01 0.03 0.03 0.02 0.01 50 6 -0.02 -0.11 -0.01 0.03 0.00 -0.05 0.01 0.03 0.01 51 6 -0.07 -0.04 -0.06 0.02 0.00 0.05 0.04 0.00 0.01 52 6 0.02 -0.06 0.07 0.03 -0.02 -0.11 -0.02 0.02 0.01 53 1 -0.01 -0.15 -0.02 0.03 0.00 -0.06 0.00 0.06 0.00 54 6 -0.04 0.01 0.02 0.03 -0.02 -0.01 0.01 -0.02 0.01 55 1 -0.11 -0.03 -0.11 0.02 0.01 0.11 0.06 -0.01 0.01 56 6 0.01 0.00 0.09 0.03 -0.03 -0.10 -0.01 -0.01 0.01 57 1 0.05 -0.06 0.12 0.03 -0.03 -0.18 -0.04 0.03 0.01 58 1 -0.04 0.06 0.04 0.02 -0.02 0.00 0.02 -0.05 0.02 59 1 0.03 0.04 0.15 0.03 -0.04 -0.15 -0.03 -0.03 0.02 60 6 0.06 0.01 -0.03 0.10 -0.06 0.03 -0.01 0.04 0.00 61 6 -0.01 0.02 0.00 -0.09 0.04 -0.01 -0.06 -0.02 0.00 62 6 0.07 -0.02 -0.04 0.14 -0.16 0.01 -0.05 0.09 0.02 63 1 0.06 -0.03 -0.06 0.12 -0.18 -0.05 -0.06 0.10 0.07 64 1 0.09 -0.02 -0.03 0.16 -0.19 0.04 -0.08 0.12 -0.02 65 1 0.08 -0.03 -0.04 0.15 -0.18 0.04 -0.05 0.09 0.02 66 6 0.03 0.00 -0.05 0.05 -0.05 -0.02 0.03 0.02 0.03 67 1 0.02 0.02 -0.04 0.02 0.03 -0.01 0.05 0.00 0.02 68 1 0.02 -0.01 -0.06 0.01 -0.08 -0.09 0.02 0.02 0.06 69 1 0.04 -0.01 -0.06 0.08 -0.09 -0.01 0.03 0.02 0.04 70 6 0.08 0.02 -0.01 0.15 -0.03 0.12 -0.01 0.02 -0.07 71 1 0.06 0.04 0.00 0.13 0.05 0.13 0.01 -0.02 -0.08 72 1 0.10 0.00 -0.03 0.18 -0.06 0.14 -0.02 0.03 -0.08 73 1 0.11 0.04 0.00 0.18 -0.04 0.15 -0.03 0.05 -0.09 74 6 0.03 0.01 -0.03 -0.04 0.02 -0.04 -0.15 0.00 0.05 75 1 0.03 0.01 -0.04 -0.08 0.01 -0.05 -0.18 0.00 0.10 76 1 0.04 0.01 -0.06 -0.01 -0.02 -0.09 -0.15 -0.02 0.10 77 1 0.07 0.00 -0.01 0.01 0.04 0.00 -0.20 0.06 0.01 78 6 -0.05 0.03 -0.03 -0.13 0.03 -0.04 -0.01 -0.10 0.05 79 1 -0.07 0.05 -0.02 -0.13 0.08 -0.02 0.05 -0.12 0.02 80 1 -0.04 0.03 -0.05 -0.11 0.00 -0.04 0.00 -0.14 0.08 81 1 -0.05 0.04 -0.05 -0.17 0.03 -0.07 -0.05 -0.11 0.11 82 6 -0.02 0.02 0.03 -0.11 0.07 0.04 -0.08 0.03 -0.05 83 1 0.01 0.02 0.05 -0.08 0.10 0.06 -0.11 0.08 -0.09 84 1 -0.05 0.02 0.05 -0.13 0.06 0.05 -0.02 0.03 -0.08 85 1 -0.02 0.02 0.03 -0.14 0.06 0.05 -0.12 0.02 -0.02 86 1 -0.10 -0.25 -0.02 0.03 0.08 0.02 0.06 0.07 -0.02 87 1 -0.10 -0.23 -0.21 0.05 0.07 0.09 0.06 0.06 0.02 13 14 15 A A A Frequencies -- 91.0721 92.3508 94.6389 Red. masses -- 3.9327 3.5634 3.7195 Frc consts -- 0.0192 0.0179 0.0196 IR Inten -- 1.0747 0.2837 0.1634 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.01 0.03 0.01 -0.02 0.00 0.00 -0.01 -0.02 2 17 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.02 -0.03 0.00 -0.01 -0.02 -0.06 -0.01 0.00 -0.01 4 8 0.00 0.05 0.09 0.00 0.01 0.05 0.00 0.00 0.00 5 7 0.02 -0.02 0.03 0.01 -0.01 -0.03 0.00 0.00 -0.06 6 7 0.02 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.02 7 6 0.02 -0.03 0.00 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 8 6 0.01 -0.02 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.01 9 6 0.02 -0.01 -0.02 -0.02 0.01 0.03 -0.01 0.00 0.06 10 1 0.02 -0.01 -0.02 -0.03 0.02 0.05 -0.02 0.00 0.08 11 6 0.03 -0.01 -0.05 -0.01 0.02 0.03 -0.01 0.00 0.08 12 6 0.03 -0.02 -0.04 0.01 0.01 -0.01 -0.01 0.00 0.03 13 1 0.03 -0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 0.03 14 6 0.02 -0.02 -0.01 0.00 -0.01 -0.04 0.00 0.00 -0.02 15 6 0.02 -0.02 0.01 0.01 -0.01 -0.05 0.00 0.00 -0.05 16 1 0.02 -0.02 0.00 0.01 -0.01 -0.07 0.00 0.00 -0.06 17 6 0.02 -0.02 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.05 18 1 0.04 -0.03 0.02 -0.02 0.00 -0.02 -0.03 0.00 -0.04 19 6 0.01 -0.02 0.05 0.00 -0.01 -0.04 0.01 0.00 -0.06 20 1 0.03 -0.03 0.08 -0.02 -0.01 -0.07 -0.02 0.00 -0.10 21 1 -0.03 -0.01 0.06 0.04 -0.01 -0.05 0.07 0.02 -0.08 22 6 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.03 23 1 0.05 -0.01 -0.01 -0.05 -0.01 0.01 -0.05 -0.04 0.05 24 1 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.03 0.00 0.04 25 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.05 0.00 0.09 26 1 -0.02 0.01 -0.09 0.02 -0.01 0.08 0.05 -0.01 0.16 27 1 -0.07 -0.02 -0.04 0.06 0.01 0.04 0.11 0.05 0.08 28 6 0.00 0.00 -0.05 0.01 -0.01 0.04 0.02 -0.01 0.06 29 1 -0.01 0.00 -0.07 0.02 0.00 0.06 0.04 0.00 0.08 30 1 0.04 0.02 -0.06 -0.02 -0.02 0.05 -0.02 -0.05 0.07 31 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 32 1 -0.02 -0.02 0.00 0.04 0.00 0.00 0.06 0.02 -0.02 33 6 0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 34 1 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 35 6 0.02 0.02 0.05 0.01 0.00 0.01 -0.01 0.01 0.02 36 6 0.01 0.00 0.07 0.01 0.01 -0.02 -0.01 0.03 0.09 37 1 0.02 -0.02 0.06 0.01 0.01 -0.04 -0.02 0.04 0.09 38 6 -0.03 0.01 0.13 0.02 0.01 -0.01 -0.02 0.05 0.17 39 6 -0.04 0.02 0.12 0.02 0.01 0.02 -0.02 0.04 0.14 40 1 -0.06 0.02 0.15 0.03 0.01 0.02 -0.02 0.06 0.19 41 6 -0.03 0.04 0.08 0.02 0.01 0.04 -0.01 0.02 0.06 42 6 0.00 0.04 0.08 0.00 0.00 0.04 -0.01 0.01 0.03 43 8 0.01 -0.03 0.03 0.02 -0.02 0.00 0.01 -0.03 -0.02 44 1 -0.04 0.00 0.16 0.03 0.01 -0.03 -0.03 0.07 0.24 45 1 0.03 0.00 -0.07 0.00 0.02 0.05 -0.02 0.00 0.12 46 6 -0.03 -0.01 0.01 0.01 0.03 0.00 -0.01 0.00 -0.01 47 6 -0.03 0.00 0.00 0.02 0.04 -0.02 -0.01 0.00 -0.01 48 1 -0.03 0.00 0.00 0.03 0.04 -0.05 -0.01 0.00 0.01 49 6 -0.02 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 -0.04 50 6 0.00 0.00 -0.02 -0.04 0.07 0.14 0.02 -0.01 -0.07 51 6 -0.01 0.01 -0.07 0.03 -0.01 -0.13 0.00 0.01 -0.05 52 6 0.01 -0.01 -0.07 -0.06 0.06 0.16 0.03 -0.01 -0.12 53 1 -0.01 -0.01 0.01 -0.05 0.12 0.23 0.02 -0.02 -0.06 54 6 0.00 0.00 -0.13 0.00 -0.03 -0.12 0.02 0.01 -0.10 55 1 -0.02 0.01 -0.07 0.06 -0.04 -0.25 -0.01 0.02 -0.02 56 6 0.02 0.00 -0.13 -0.04 0.01 0.03 0.04 0.00 -0.14 57 1 0.03 -0.01 -0.08 -0.09 0.10 0.28 0.05 -0.02 -0.15 58 1 0.01 0.01 -0.17 0.02 -0.07 -0.23 0.02 0.02 -0.11 59 1 0.03 -0.01 -0.18 -0.06 0.00 0.05 0.05 -0.01 -0.19 60 6 -0.05 0.06 -0.01 0.04 -0.02 0.05 0.01 0.00 0.02 61 6 0.00 -0.02 -0.01 -0.05 0.00 -0.04 -0.03 -0.01 0.01 62 6 0.05 0.10 -0.07 -0.05 0.03 0.09 0.00 0.05 0.02 63 1 0.08 0.11 -0.08 -0.10 0.03 0.16 -0.03 0.05 0.07 64 1 0.11 0.12 -0.03 -0.09 0.10 0.03 0.00 0.11 -0.01 65 1 0.04 0.11 -0.16 -0.01 0.00 0.10 0.02 0.02 -0.01 66 6 -0.12 0.03 -0.07 0.09 -0.09 0.12 0.00 -0.06 0.03 67 1 -0.18 -0.02 -0.03 0.14 -0.13 0.09 -0.01 -0.10 0.03 68 1 -0.09 0.05 -0.05 0.06 -0.09 0.19 -0.01 -0.06 0.07 69 1 -0.13 0.05 -0.15 0.10 -0.10 0.13 0.00 -0.07 -0.01 70 6 -0.09 0.04 -0.02 0.08 -0.03 -0.06 0.03 -0.01 -0.05 71 1 -0.15 0.01 0.01 0.12 -0.08 -0.09 0.01 -0.06 -0.04 72 1 -0.10 0.05 -0.10 0.10 -0.05 -0.07 0.05 -0.03 -0.12 73 1 -0.04 0.05 0.02 0.06 0.04 -0.11 0.06 0.06 -0.06 74 6 0.12 -0.04 -0.08 0.00 -0.04 -0.08 -0.16 -0.01 0.08 75 1 0.12 -0.03 -0.10 -0.02 -0.03 -0.12 -0.16 -0.01 0.09 76 1 0.14 -0.03 -0.17 0.01 -0.05 -0.11 -0.18 -0.02 0.17 77 1 0.21 -0.05 -0.01 0.04 -0.05 -0.05 -0.25 0.00 0.01 78 6 -0.11 0.00 -0.10 -0.11 0.02 -0.09 0.08 -0.04 0.10 79 1 -0.19 0.02 -0.05 -0.14 0.07 -0.06 0.17 -0.04 0.05 80 1 -0.10 0.00 -0.17 -0.09 -0.02 -0.12 0.08 -0.07 0.18 81 1 -0.11 0.00 -0.13 -0.15 0.02 -0.14 0.05 -0.05 0.13 82 6 -0.02 -0.03 0.12 -0.07 0.02 0.01 -0.02 0.03 -0.12 83 1 0.05 0.00 0.17 -0.04 0.03 0.04 -0.09 0.00 -0.18 84 1 -0.10 -0.06 0.15 -0.11 0.04 0.03 0.06 0.07 -0.15 85 1 -0.03 -0.03 0.14 -0.10 0.02 -0.01 -0.03 0.03 -0.15 86 1 -0.03 0.00 0.01 0.02 0.03 0.00 0.00 0.01 -0.03 87 1 -0.04 -0.01 0.03 0.00 0.03 0.01 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 98.8423 103.8721 116.6395 Red. masses -- 4.1595 3.3769 3.8937 Frc consts -- 0.0239 0.0215 0.0312 IR Inten -- 0.3304 1.1763 1.3439 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 -0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 2 17 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.03 3 8 0.01 -0.05 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.07 4 8 0.05 0.05 0.08 -0.03 0.02 0.06 -0.01 0.02 0.07 5 7 0.03 -0.02 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.08 6 7 0.04 0.01 0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.05 7 6 0.01 -0.05 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.02 8 6 -0.02 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.02 0.09 9 6 -0.01 0.02 0.02 -0.01 0.00 0.03 -0.02 -0.03 0.15 10 1 -0.02 0.04 0.03 -0.01 -0.01 0.05 -0.03 -0.04 0.25 11 6 0.02 0.02 0.01 -0.01 0.00 0.02 -0.02 -0.02 0.06 12 6 0.04 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.11 13 1 0.07 0.00 -0.02 -0.02 0.01 -0.04 0.00 0.01 -0.21 14 6 0.03 -0.04 -0.02 -0.01 0.01 -0.03 0.00 0.01 -0.12 15 6 0.02 -0.04 -0.04 0.00 0.01 -0.04 0.00 0.02 -0.17 16 1 0.01 -0.04 -0.06 0.00 0.02 -0.06 0.00 0.04 -0.27 17 6 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.05 18 1 -0.04 0.04 -0.01 0.01 -0.05 -0.02 0.02 -0.08 -0.05 19 6 -0.02 -0.01 -0.08 0.01 0.00 0.04 0.04 0.00 0.05 20 1 -0.07 -0.01 -0.15 0.04 -0.01 0.07 0.06 -0.02 0.10 21 1 0.05 -0.05 -0.11 -0.01 0.04 0.05 0.01 0.09 0.07 22 6 -0.06 0.02 -0.02 0.03 -0.02 0.04 0.07 -0.05 0.08 23 1 -0.14 0.04 0.01 0.07 -0.07 0.03 0.13 -0.15 0.06 24 1 -0.06 0.01 -0.06 0.04 -0.01 0.08 0.09 -0.02 0.18 25 6 0.02 0.03 0.08 0.00 -0.01 -0.02 0.01 -0.02 -0.03 26 1 -0.01 0.04 0.15 0.01 -0.02 -0.04 0.03 -0.04 -0.06 27 1 0.10 0.03 0.06 -0.05 0.01 -0.01 -0.07 0.03 -0.01 28 6 0.01 0.03 0.10 0.00 -0.02 -0.06 0.01 -0.03 -0.11 29 1 0.05 0.05 0.15 -0.02 -0.01 -0.09 -0.03 -0.02 -0.17 30 1 -0.05 0.02 0.12 0.03 -0.03 -0.07 0.07 -0.06 -0.13 31 6 0.03 0.01 0.03 -0.01 -0.01 -0.03 -0.01 -0.02 -0.07 32 1 0.08 0.02 0.02 -0.03 -0.01 -0.03 -0.03 -0.03 -0.06 33 6 0.04 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.04 34 1 0.03 0.04 0.05 -0.01 -0.01 -0.03 0.00 0.00 -0.08 35 6 0.06 0.02 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 36 6 0.06 0.00 -0.03 -0.01 0.00 -0.02 0.01 0.01 -0.04 37 1 0.07 -0.01 -0.04 -0.01 0.00 -0.04 0.01 0.00 -0.07 38 6 0.06 -0.02 -0.08 -0.01 0.00 -0.03 0.01 0.01 -0.05 39 6 0.05 -0.01 -0.07 -0.01 0.00 -0.01 0.01 0.01 -0.03 40 1 0.05 -0.02 -0.12 -0.01 0.00 -0.02 0.02 0.00 -0.05 41 6 0.05 0.02 -0.01 -0.02 0.01 0.02 0.00 0.01 0.01 42 6 0.06 0.03 0.03 -0.02 0.01 0.03 0.00 0.02 0.03 43 8 0.02 -0.05 0.04 0.01 -0.04 0.00 0.01 -0.07 0.02 44 1 0.06 -0.03 -0.13 -0.01 0.00 -0.05 0.02 0.00 -0.09 45 1 0.03 0.04 0.02 -0.02 -0.01 0.03 -0.03 -0.03 0.11 46 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.03 0.07 0.06 47 6 -0.04 -0.03 -0.04 0.00 0.00 0.01 0.03 0.06 0.07 48 1 -0.05 -0.03 -0.03 -0.01 0.00 0.05 0.04 0.05 0.08 49 6 -0.03 -0.02 -0.02 0.00 0.00 -0.01 0.02 0.04 0.04 50 6 -0.01 -0.04 -0.09 0.03 -0.03 -0.14 -0.02 0.06 0.04 51 6 -0.05 0.01 0.08 -0.01 0.03 0.12 0.02 0.01 0.03 52 6 0.00 -0.03 -0.06 0.04 -0.03 -0.16 -0.04 0.03 0.04 53 1 0.00 -0.08 -0.17 0.04 -0.06 -0.22 -0.02 0.09 0.05 54 6 -0.04 0.03 0.13 0.00 0.04 0.11 0.00 -0.02 0.02 55 1 -0.07 0.03 0.14 -0.04 0.05 0.23 0.05 -0.01 0.02 56 6 -0.01 0.02 0.06 0.02 0.01 -0.03 -0.04 0.00 0.03 57 1 0.02 -0.04 -0.11 0.05 -0.05 -0.26 -0.07 0.04 0.04 58 1 -0.05 0.07 0.22 -0.02 0.06 0.21 0.00 -0.05 0.02 59 1 -0.01 0.03 0.09 0.03 0.01 -0.05 -0.06 -0.02 0.03 60 6 0.02 0.06 -0.01 -0.01 0.00 0.07 0.01 0.01 -0.02 61 6 -0.10 -0.03 -0.02 0.03 0.01 -0.02 -0.01 -0.01 0.03 62 6 0.03 0.07 -0.02 -0.11 0.06 0.12 0.08 0.00 -0.07 63 1 0.07 0.09 -0.03 -0.17 0.06 0.21 0.11 0.00 -0.10 64 1 0.03 0.04 -0.01 -0.16 0.14 0.05 0.12 -0.03 -0.02 65 1 0.00 0.11 -0.03 -0.08 0.02 0.13 0.06 0.02 -0.10 66 6 0.01 0.10 -0.03 0.09 -0.05 0.17 -0.06 0.02 -0.09 67 1 0.00 0.14 -0.03 0.17 -0.10 0.13 -0.12 0.05 -0.06 68 1 0.00 0.08 -0.08 0.08 -0.03 0.26 -0.07 0.01 -0.13 69 1 0.02 0.09 -0.01 0.08 -0.04 0.20 -0.05 0.00 -0.12 70 6 -0.02 0.05 0.01 0.02 -0.01 -0.05 0.00 0.02 0.03 71 1 -0.02 0.06 0.01 0.09 -0.07 -0.09 -0.04 0.05 0.04 72 1 -0.04 0.08 0.03 0.02 -0.02 -0.03 0.00 0.02 0.01 73 1 -0.04 0.02 0.01 -0.03 0.04 -0.12 0.02 0.00 0.06 74 6 -0.12 -0.08 -0.03 0.09 0.00 -0.06 -0.04 -0.09 0.01 75 1 -0.18 -0.09 -0.05 0.11 0.00 -0.10 -0.02 -0.08 -0.07 76 1 -0.10 -0.13 -0.03 0.08 0.02 -0.07 -0.06 -0.08 0.06 77 1 -0.11 -0.07 -0.02 0.10 -0.05 -0.04 -0.07 -0.16 0.00 78 6 -0.12 -0.06 -0.02 -0.02 0.07 -0.07 0.02 0.06 0.04 79 1 -0.10 0.00 -0.01 -0.07 0.09 -0.04 0.06 0.14 0.05 80 1 -0.09 -0.13 0.00 -0.02 0.09 -0.10 0.03 0.04 0.10 81 1 -0.20 -0.07 -0.05 0.00 0.08 -0.11 0.01 0.07 -0.04 82 6 -0.14 0.04 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.06 83 1 -0.13 0.07 -0.01 0.06 -0.04 0.04 -0.02 -0.07 -0.07 84 1 -0.13 0.08 -0.01 -0.01 -0.01 0.04 0.02 0.08 -0.05 85 1 -0.20 0.04 -0.03 0.05 0.00 -0.01 0.01 0.01 -0.15 86 1 -0.06 -0.04 -0.01 0.00 0.02 -0.02 0.04 0.10 0.00 87 1 -0.06 -0.04 0.00 0.00 0.01 0.03 0.02 0.09 0.12 19 20 21 A A A Frequencies -- 140.6305 143.9133 147.5163 Red. masses -- 3.9104 4.5126 4.1667 Frc consts -- 0.0456 0.0551 0.0534 IR Inten -- 0.8154 1.0613 2.8051 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.02 2 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 8 0.02 0.01 -0.06 0.00 0.02 -0.13 -0.01 -0.02 -0.05 4 8 0.01 -0.04 -0.06 -0.06 0.06 0.18 -0.03 0.03 0.01 5 7 0.02 0.00 0.02 0.01 -0.01 -0.03 0.00 0.02 -0.03 6 7 0.03 0.02 0.07 0.01 0.01 0.03 -0.01 0.00 -0.02 7 6 0.03 0.01 -0.05 0.00 0.04 -0.10 0.00 -0.02 -0.04 8 6 0.01 0.01 0.03 0.00 0.04 -0.10 0.00 -0.02 -0.07 9 6 0.00 0.00 0.13 0.00 0.03 -0.01 0.00 -0.03 -0.05 10 1 -0.01 -0.01 0.24 -0.01 0.03 0.01 0.00 -0.02 -0.08 11 6 0.01 0.01 0.07 -0.01 0.02 0.09 0.00 -0.03 0.02 12 6 0.03 0.02 -0.09 -0.01 0.02 0.08 -0.01 -0.03 0.07 13 1 0.04 0.03 -0.16 -0.01 0.01 0.16 -0.02 -0.04 0.13 14 6 0.03 0.02 -0.13 0.00 0.03 -0.03 0.00 -0.02 0.02 15 6 0.03 0.01 -0.11 0.01 0.01 -0.01 0.00 0.00 0.02 16 1 0.02 0.02 -0.17 0.02 0.00 0.02 -0.01 -0.01 0.05 17 6 0.00 0.00 0.06 0.00 -0.01 0.00 0.02 0.01 -0.03 18 1 0.00 -0.03 0.06 -0.01 -0.03 0.00 0.02 -0.01 -0.03 19 6 -0.04 -0.01 0.10 -0.02 -0.01 0.03 0.10 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0.03 0.00 -0.03 -0.11 0.01 0.05 -0.06 39 6 0.01 -0.05 -0.07 -0.01 0.00 -0.04 0.03 0.02 -0.13 40 1 0.01 -0.07 -0.13 0.01 -0.02 -0.09 0.05 0.00 -0.24 41 6 0.01 -0.04 -0.05 -0.03 0.01 0.08 0.01 0.02 -0.05 42 6 0.01 -0.02 -0.01 -0.05 0.03 0.12 -0.02 0.03 0.03 43 8 0.02 0.04 -0.01 0.08 -0.07 0.01 -0.06 -0.01 -0.01 44 1 -0.01 -0.04 0.03 0.02 -0.05 -0.22 0.02 0.04 -0.11 45 1 0.01 0.00 0.13 -0.02 0.01 0.18 -0.01 -0.04 0.05 46 6 -0.02 -0.06 -0.06 -0.01 -0.02 -0.05 -0.01 -0.04 -0.02 47 6 -0.03 -0.04 -0.04 0.00 -0.01 -0.07 -0.06 -0.01 0.07 48 1 -0.05 -0.03 -0.06 -0.01 0.00 -0.07 -0.07 0.00 0.06 49 6 -0.03 -0.02 0.01 -0.01 0.00 -0.05 -0.06 0.01 0.13 50 6 -0.01 -0.03 0.03 -0.01 0.00 -0.05 -0.04 0.00 0.12 51 6 -0.04 0.00 -0.02 -0.01 0.00 -0.02 -0.06 0.03 0.08 52 6 0.01 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 53 1 -0.01 -0.04 0.05 -0.01 -0.01 -0.08 -0.04 -0.01 0.18 54 6 -0.01 0.01 -0.06 -0.02 0.01 0.01 -0.02 0.02 -0.05 55 1 -0.06 0.01 -0.03 -0.01 0.00 -0.03 -0.08 0.04 0.11 56 6 0.02 0.00 -0.05 -0.02 0.01 0.02 0.01 0.00 -0.11 57 1 0.03 -0.02 0.01 -0.02 0.00 -0.02 0.02 -0.02 -0.03 58 1 -0.01 0.03 -0.09 -0.02 0.01 0.04 -0.02 0.03 -0.11 59 1 0.04 0.01 -0.09 -0.03 0.02 0.05 0.04 -0.01 -0.24 60 6 -0.01 -0.02 -0.01 0.02 -0.05 0.04 0.01 0.02 -0.02 61 6 0.01 0.01 0.01 0.02 0.04 -0.03 0.00 -0.03 -0.03 62 6 -0.07 -0.05 0.02 0.12 -0.06 -0.02 -0.01 -0.01 0.00 63 1 -0.05 -0.05 0.01 0.14 -0.07 -0.05 0.00 -0.01 -0.02 64 1 -0.11 -0.10 0.00 0.19 -0.05 0.04 -0.04 -0.05 0.00 65 1 -0.08 -0.03 0.08 0.13 -0.07 -0.09 -0.03 0.01 0.04 66 6 0.05 0.04 0.02 -0.10 -0.15 -0.03 0.04 0.07 -0.01 67 1 0.10 0.08 -0.01 -0.20 -0.19 0.02 0.08 0.13 -0.02 68 1 0.05 0.03 0.00 -0.12 -0.15 -0.01 0.02 0.05 -0.04 69 1 0.05 0.05 0.09 -0.08 -0.18 -0.15 0.06 0.05 0.06 70 6 -0.03 -0.02 0.02 0.08 -0.03 0.06 0.02 0.04 0.02 71 1 0.01 0.00 0.00 0.05 0.01 0.08 0.07 0.08 0.00 72 1 -0.05 0.00 0.08 0.11 -0.06 0.04 0.02 0.04 0.09 73 1 -0.08 -0.07 0.00 0.11 0.00 0.09 -0.02 -0.01 0.00 74 6 -0.01 -0.02 0.00 0.01 0.15 0.03 0.00 0.01 -0.01 75 1 0.00 -0.02 -0.03 -0.01 0.13 0.14 -0.04 0.00 0.04 76 1 -0.02 -0.02 0.04 0.02 0.15 -0.02 0.01 -0.01 -0.04 77 1 -0.03 -0.05 -0.01 0.02 0.25 0.01 0.01 0.08 -0.01 78 6 0.02 0.03 0.01 0.05 -0.06 0.01 -0.01 -0.10 -0.02 79 1 0.04 0.08 0.02 0.06 -0.16 -0.03 -0.02 -0.17 -0.04 80 1 0.03 0.00 0.04 0.04 -0.03 -0.01 -0.02 -0.08 -0.06 81 1 -0.01 0.03 -0.03 0.07 -0.07 0.13 0.00 -0.10 0.05 82 6 0.01 0.03 -0.04 0.03 0.01 0.00 -0.01 -0.04 0.01 83 1 0.00 -0.02 -0.04 0.03 0.04 0.00 0.00 0.00 0.02 84 1 0.02 0.08 -0.02 0.03 -0.02 -0.01 -0.02 -0.07 0.00 85 1 0.01 0.03 -0.10 0.04 0.01 0.04 -0.02 -0.04 0.04 86 1 -0.03 -0.10 0.00 -0.01 -0.03 -0.04 0.02 -0.08 0.02 87 1 -0.03 -0.08 -0.11 -0.04 -0.03 -0.02 -0.02 -0.07 -0.07 22 23 24 A A A Frequencies -- 162.2804 169.3460 175.2431 Red. masses -- 5.3307 4.6273 4.5263 Frc consts -- 0.0827 0.0782 0.0819 IR Inten -- 0.1825 2.4087 5.8356 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.10 0.05 -0.01 0.00 0.07 0.01 -0.01 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.02 -0.02 -0.07 -0.06 0.03 -0.10 0.01 0.00 -0.05 4 8 -0.03 0.01 -0.03 0.07 -0.04 -0.04 0.03 -0.01 -0.03 5 7 0.01 0.09 0.07 -0.06 0.00 0.00 0.03 -0.03 0.01 6 7 -0.01 0.06 0.05 -0.01 -0.04 0.08 0.02 -0.01 -0.04 7 6 0.02 -0.04 -0.05 -0.06 0.03 -0.11 0.02 0.01 -0.05 8 6 0.02 -0.07 -0.02 -0.05 0.02 -0.11 0.01 0.02 -0.03 9 6 0.02 -0.07 0.05 -0.07 -0.02 0.01 0.01 0.02 0.04 10 1 0.01 -0.07 0.10 -0.07 -0.04 0.06 0.00 0.03 0.08 11 6 0.01 -0.07 0.03 -0.09 -0.03 0.11 0.02 0.03 0.05 12 6 0.01 -0.05 -0.04 -0.10 0.00 0.03 0.03 0.02 -0.01 13 1 -0.01 -0.06 -0.06 -0.12 -0.01 0.09 0.05 0.02 0.00 14 6 0.02 -0.03 -0.06 -0.07 0.03 -0.08 0.03 0.01 -0.05 15 6 -0.01 0.03 -0.03 -0.06 0.02 -0.07 0.03 -0.01 -0.03 16 1 -0.06 0.03 -0.09 -0.05 0.03 -0.10 0.04 -0.01 -0.05 17 6 0.02 0.09 0.06 -0.03 -0.02 0.03 0.01 -0.02 0.01 18 1 0.03 0.08 0.06 -0.06 -0.04 0.04 0.02 -0.01 0.01 19 6 0.07 0.11 0.06 0.02 -0.01 0.03 -0.04 -0.05 -0.01 20 1 0.11 0.15 0.09 0.04 0.02 0.04 -0.05 -0.07 -0.01 21 1 0.03 0.12 0.08 0.00 0.00 0.03 -0.05 -0.08 -0.01 22 6 0.13 0.08 -0.02 0.06 -0.05 -0.01 -0.09 0.01 -0.03 23 1 0.18 0.09 -0.03 0.09 -0.05 -0.02 -0.11 0.07 -0.03 24 1 0.14 0.08 -0.02 0.08 -0.04 -0.01 -0.12 -0.02 -0.09 25 6 0.08 0.03 -0.07 0.02 -0.09 -0.04 -0.05 0.02 0.01 26 1 0.10 0.01 -0.13 0.04 -0.09 -0.10 -0.07 0.04 0.02 27 1 0.03 -0.01 -0.06 -0.01 -0.13 -0.04 -0.02 -0.01 0.00 28 6 0.05 0.03 -0.03 0.00 -0.08 0.01 -0.01 0.03 0.03 29 1 0.01 -0.02 -0.06 -0.02 -0.12 0.00 0.01 0.06 0.05 30 1 0.10 0.05 -0.05 0.01 -0.05 0.00 -0.04 0.03 0.04 31 6 0.01 0.06 0.04 -0.02 -0.05 0.05 0.01 0.00 0.00 32 1 -0.02 0.04 0.05 -0.03 -0.08 0.05 0.01 0.02 0.00 33 6 0.01 -0.01 -0.06 0.04 -0.03 -0.03 0.05 -0.04 -0.10 34 1 0.05 -0.05 -0.13 0.05 -0.03 -0.11 0.06 -0.05 -0.15 35 6 -0.02 -0.02 -0.08 0.08 -0.03 -0.04 0.05 -0.04 -0.10 36 6 -0.02 -0.03 -0.11 0.08 -0.02 0.00 0.05 -0.06 -0.13 37 1 -0.01 -0.05 -0.17 0.08 -0.03 -0.01 0.07 -0.10 -0.22 38 6 -0.03 -0.01 -0.02 0.06 -0.01 0.06 0.02 -0.04 -0.02 39 6 -0.05 0.02 0.06 0.06 -0.01 0.05 0.00 0.00 0.09 40 1 -0.05 0.04 0.13 0.04 0.00 0.09 -0.02 0.02 0.18 41 6 -0.04 0.01 0.04 0.07 -0.01 -0.01 0.01 0.00 0.06 42 6 -0.04 0.00 -0.02 0.08 -0.02 -0.04 0.03 -0.01 -0.02 43 8 -0.04 0.18 0.04 -0.01 0.01 0.07 -0.07 0.03 -0.02 44 1 -0.03 -0.01 -0.02 0.05 0.00 0.11 0.02 -0.04 -0.03 45 1 0.01 -0.08 0.07 -0.11 -0.05 0.23 0.02 0.03 0.10 46 6 -0.02 0.01 0.02 -0.02 0.03 0.05 0.00 -0.05 -0.03 47 6 -0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.07 0.00 0.12 48 1 0.01 -0.04 -0.02 0.01 -0.01 0.03 -0.09 0.01 0.10 49 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.04 -0.08 0.02 0.21 50 6 0.02 -0.06 -0.02 0.01 -0.02 -0.04 -0.05 0.01 0.19 51 6 -0.02 -0.01 0.00 0.00 -0.01 -0.04 -0.09 0.05 0.20 52 6 0.04 -0.03 0.00 0.01 0.00 0.02 -0.01 -0.01 0.01 53 1 0.02 -0.09 -0.04 0.01 -0.03 -0.05 -0.05 0.00 0.26 54 6 0.00 0.01 0.02 0.00 0.00 0.01 -0.04 0.03 0.01 55 1 -0.04 0.00 0.00 0.00 -0.01 -0.07 -0.12 0.07 0.28 56 6 0.03 0.00 0.03 0.00 0.01 0.05 0.00 -0.01 -0.14 57 1 0.06 -0.04 0.00 0.01 0.00 0.04 0.03 -0.03 -0.05 58 1 0.00 0.04 0.04 0.00 0.01 0.02 -0.04 0.04 -0.05 59 1 0.05 0.02 0.06 0.00 0.02 0.11 0.05 -0.03 -0.33 60 6 -0.01 -0.04 0.03 0.03 0.05 -0.02 0.00 0.01 0.02 61 6 -0.03 -0.09 -0.02 0.00 0.02 -0.05 0.02 0.02 -0.01 62 6 0.01 -0.05 0.02 0.02 0.10 -0.02 0.04 0.05 0.00 63 1 -0.03 -0.06 0.04 0.06 0.12 -0.03 -0.01 0.04 0.04 64 1 0.03 0.00 0.02 0.00 0.06 -0.02 0.08 0.14 0.00 65 1 0.04 -0.09 0.00 -0.02 0.14 -0.02 0.08 0.00 -0.07 66 6 -0.05 -0.12 0.02 0.07 0.12 -0.01 -0.03 -0.04 0.01 67 1 -0.08 -0.14 0.04 0.09 0.12 -0.02 -0.08 -0.13 0.03 68 1 -0.07 -0.12 0.05 0.11 0.14 -0.02 0.01 -0.01 0.06 69 1 -0.03 -0.14 -0.03 0.04 0.16 0.02 -0.07 -0.01 -0.09 70 6 0.05 -0.03 0.01 -0.05 0.03 -0.03 0.00 0.00 -0.02 71 1 0.03 -0.03 0.02 -0.06 -0.01 -0.03 -0.03 -0.05 -0.01 72 1 0.08 -0.07 -0.04 -0.08 0.07 -0.05 0.00 -0.01 -0.07 73 1 0.09 0.03 0.01 -0.05 0.01 -0.03 0.02 0.03 -0.01 74 6 -0.05 -0.13 -0.03 0.01 0.15 0.00 0.01 0.06 0.01 75 1 -0.08 -0.13 -0.05 -0.02 0.14 0.13 0.01 0.05 0.04 76 1 -0.04 -0.16 -0.02 0.02 0.16 -0.06 0.01 0.06 -0.01 77 1 -0.04 -0.13 -0.02 0.02 0.27 -0.01 0.01 0.09 0.00 78 6 -0.05 -0.15 -0.02 0.02 -0.04 -0.03 0.02 0.00 0.00 79 1 -0.02 -0.12 -0.02 -0.03 -0.21 -0.07 0.02 -0.04 -0.02 80 1 -0.02 -0.21 -0.01 -0.03 0.06 -0.10 0.02 0.00 -0.02 81 1 -0.12 -0.16 -0.01 0.12 -0.04 0.11 0.03 -0.01 0.03 82 6 -0.07 -0.04 -0.02 0.03 -0.04 -0.01 0.02 0.02 0.00 83 1 -0.06 -0.03 -0.01 0.04 -0.06 0.00 0.02 0.02 0.00 84 1 -0.06 -0.01 -0.01 -0.01 -0.07 0.00 0.01 0.03 0.00 85 1 -0.10 -0.04 -0.03 0.07 -0.03 0.00 0.02 0.02 -0.01 86 1 -0.08 -0.01 0.08 -0.06 0.05 0.05 0.05 -0.11 0.04 87 1 0.03 0.02 -0.03 -0.02 0.05 0.10 -0.01 -0.09 -0.12 25 26 27 A A A Frequencies -- 190.2360 217.2660 220.7909 Red. masses -- 3.5024 2.4986 3.9611 Frc consts -- 0.0747 0.0695 0.1138 IR Inten -- 1.5889 6.0429 3.7793 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 0.01 0.06 -0.02 -0.03 0.00 -0.02 -0.01 0.00 2 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.01 0.04 0.01 -0.03 0.03 0.01 -0.04 -0.04 4 8 0.01 -0.04 -0.01 -0.05 0.02 0.05 -0.02 0.00 0.02 5 7 0.02 0.03 -0.08 0.03 -0.01 0.03 0.04 -0.05 0.06 6 7 0.03 0.03 -0.03 -0.03 0.00 -0.06 0.00 -0.03 -0.06 7 6 0.03 -0.01 -0.01 0.03 -0.01 -0.02 0.02 -0.01 -0.03 8 6 0.03 0.00 -0.07 0.03 0.00 -0.02 0.01 0.01 -0.01 9 6 0.03 0.01 -0.04 0.03 0.01 0.04 0.02 0.03 0.04 10 1 0.03 0.02 -0.08 0.01 0.02 0.08 0.00 0.04 0.09 11 6 0.02 0.00 0.06 0.04 0.01 0.05 0.05 0.04 0.02 12 6 0.02 -0.01 0.08 0.05 0.01 -0.02 0.07 0.02 -0.03 13 1 0.03 -0.01 0.13 0.07 0.01 -0.03 0.09 0.02 -0.05 14 6 0.03 -0.01 0.01 0.05 0.00 -0.05 0.05 -0.01 -0.03 15 6 0.02 0.01 -0.05 0.04 0.00 -0.01 0.05 -0.03 0.00 16 1 0.01 0.01 -0.08 0.03 -0.01 0.00 0.05 -0.03 -0.04 17 6 0.01 0.04 -0.10 0.03 -0.01 0.06 0.03 -0.04 -0.01 18 1 0.01 0.05 -0.10 0.04 -0.04 0.05 0.07 0.02 -0.02 19 6 -0.03 0.04 -0.06 0.01 -0.01 0.08 -0.02 -0.07 -0.07 20 1 -0.08 -0.03 -0.09 0.07 0.00 0.15 -0.08 -0.08 -0.13 21 1 0.04 0.10 -0.08 -0.10 -0.05 0.12 0.05 -0.11 -0.10 22 6 -0.06 0.03 0.09 0.00 0.04 -0.09 -0.06 -0.05 0.01 23 1 -0.07 -0.12 0.10 0.00 0.22 -0.09 -0.12 -0.07 0.02 24 1 -0.05 0.06 0.23 -0.03 -0.01 -0.25 -0.07 -0.05 0.02 25 6 -0.07 0.12 0.03 0.03 -0.04 -0.01 -0.01 0.00 0.05 26 1 -0.07 0.11 0.08 0.02 -0.02 -0.03 -0.03 -0.01 0.15 27 1 -0.10 0.23 0.05 0.08 -0.13 -0.03 0.04 0.08 0.05 28 6 -0.01 0.09 -0.13 0.01 -0.01 0.12 -0.01 -0.02 -0.03 29 1 -0.05 0.17 -0.21 0.07 -0.04 0.21 -0.01 0.02 -0.06 30 1 0.07 0.03 -0.15 -0.10 0.02 0.15 0.01 -0.07 -0.04 31 6 0.01 0.04 -0.09 0.00 0.01 0.03 0.00 -0.03 -0.05 32 1 0.01 -0.01 -0.09 0.01 0.09 0.03 -0.02 -0.01 -0.04 33 6 0.03 0.00 -0.06 -0.03 0.00 -0.06 -0.01 0.00 0.01 34 1 0.06 -0.04 -0.11 -0.03 0.00 -0.05 -0.02 0.01 0.02 35 6 0.00 -0.01 -0.03 -0.04 0.01 -0.06 -0.02 0.02 0.05 36 6 -0.02 -0.02 0.04 -0.04 0.05 -0.02 -0.02 0.03 0.03 37 1 -0.01 -0.03 0.08 -0.06 0.06 -0.02 -0.03 0.04 0.04 38 6 -0.03 -0.02 0.07 -0.04 0.07 0.03 0.00 0.01 -0.04 39 6 -0.02 -0.04 0.00 -0.02 0.05 -0.01 0.01 0.01 -0.05 40 1 -0.02 -0.04 0.01 -0.01 0.06 0.02 0.02 0.00 -0.10 41 6 -0.01 -0.05 -0.06 -0.02 0.02 -0.05 -0.01 0.01 0.01 42 6 0.01 -0.03 -0.04 -0.04 0.01 -0.03 -0.02 0.01 0.03 43 8 0.00 -0.07 0.08 -0.02 -0.09 0.01 -0.13 0.14 -0.02 44 1 -0.04 0.00 0.14 -0.04 0.09 0.09 0.01 0.01 -0.08 45 1 0.02 0.00 0.11 0.04 0.02 0.09 0.05 0.05 0.05 46 6 -0.02 0.02 0.07 0.00 0.00 0.04 -0.03 0.21 0.06 47 6 -0.01 0.01 0.04 0.00 0.01 0.04 -0.02 -0.03 0.09 48 1 -0.01 0.00 0.06 -0.01 0.01 0.06 0.08 -0.09 0.20 49 6 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.06 -0.10 -0.03 50 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.13 -0.03 51 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.04 -0.08 52 6 0.00 0.00 0.01 0.00 0.00 0.00 0.09 -0.06 0.04 53 1 0.00 0.00 0.01 0.01 0.01 -0.02 0.02 -0.20 -0.06 54 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 -0.03 55 1 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.12 -0.02 -0.12 56 6 0.00 0.01 0.00 0.00 0.00 0.01 0.07 0.02 0.08 57 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.15 -0.08 0.09 58 1 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.10 -0.05 59 1 0.00 0.01 0.01 -0.01 0.00 0.03 0.11 0.08 0.16 60 6 -0.02 -0.04 -0.03 -0.01 0.01 -0.03 0.00 0.01 0.01 61 6 0.00 0.00 -0.04 0.02 0.00 -0.02 0.02 0.02 0.00 62 6 -0.07 -0.09 0.00 -0.04 -0.04 -0.01 0.01 0.02 0.00 63 1 0.01 -0.07 -0.06 0.08 -0.02 -0.11 -0.04 0.01 0.03 64 1 -0.13 -0.23 0.00 -0.10 -0.23 0.01 0.04 0.09 0.00 65 1 -0.14 -0.01 0.10 -0.14 0.07 0.09 0.05 -0.02 -0.03 66 6 0.03 0.00 -0.01 0.02 0.03 -0.01 -0.02 0.00 0.00 67 1 0.08 0.09 -0.03 0.09 0.21 -0.05 -0.04 -0.06 0.02 68 1 -0.02 -0.02 -0.05 -0.10 -0.04 -0.11 0.02 0.02 0.04 69 1 0.05 -0.02 0.09 0.11 -0.06 0.14 -0.04 0.02 -0.05 70 6 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.00 0.02 0.01 71 1 -0.04 -0.03 0.01 -0.02 0.04 0.01 0.04 0.03 -0.01 72 1 -0.04 -0.03 0.01 0.05 -0.01 -0.05 0.00 0.02 0.05 73 1 -0.03 -0.07 0.02 0.07 0.05 0.02 -0.03 0.00 -0.02 74 6 0.01 0.04 -0.02 0.02 0.01 -0.01 0.02 0.03 0.01 75 1 -0.13 0.01 0.07 -0.17 -0.02 0.07 0.02 0.03 0.02 76 1 0.07 -0.05 -0.12 0.11 -0.13 -0.13 0.02 0.04 0.00 77 1 0.08 0.20 0.00 0.12 0.20 0.02 0.02 0.05 0.00 78 6 -0.01 -0.08 -0.03 0.02 -0.04 -0.01 0.03 0.01 0.00 79 1 -0.06 -0.23 -0.07 -0.05 -0.22 -0.05 0.02 -0.01 -0.01 80 1 -0.04 0.00 -0.11 -0.03 0.08 -0.10 0.02 0.02 -0.01 81 1 0.06 -0.08 0.09 0.14 -0.04 0.12 0.04 0.01 0.02 82 6 -0.02 0.02 0.02 0.01 0.02 -0.01 0.02 0.02 -0.01 83 1 0.01 0.05 0.04 0.04 -0.02 0.03 0.03 0.00 0.00 84 1 -0.05 0.01 0.03 -0.03 0.07 0.03 0.02 0.03 0.00 85 1 -0.05 0.01 0.03 0.00 0.02 -0.07 0.02 0.02 -0.03 86 1 -0.03 0.04 0.04 0.02 0.03 -0.01 -0.14 0.32 -0.06 87 1 -0.04 0.03 0.13 -0.02 0.01 0.09 0.11 0.34 0.19 28 29 30 A A A Frequencies -- 236.3401 239.1895 243.6477 Red. masses -- 1.3536 1.6180 2.3376 Frc consts -- 0.0445 0.0545 0.0818 IR Inten -- 2.2121 11.7061 0.9634 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 -0.01 0.05 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.08 0.00 0.01 0.00 0.00 -0.04 -0.06 4 8 -0.01 0.03 0.06 0.00 0.03 0.04 -0.02 -0.02 0.00 5 7 0.00 -0.01 0.03 -0.01 -0.02 0.06 0.03 -0.03 0.11 6 7 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 7 6 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.04 8 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.01 0.01 0.05 10 1 -0.01 0.00 0.01 -0.01 -0.01 0.07 -0.02 0.01 0.12 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.02 0.02 12 6 0.00 0.00 0.00 -0.01 0.01 -0.04 0.05 0.01 -0.05 13 1 0.00 0.00 0.01 0.00 0.01 -0.09 0.07 0.01 -0.07 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.04 15 6 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.03 -0.03 0.03 16 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.02 -0.03 0.00 17 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 0.03 18 1 0.01 0.01 0.01 0.01 0.04 0.01 0.06 0.07 0.03 19 6 0.00 -0.01 -0.02 -0.01 -0.03 -0.06 0.00 -0.02 -0.06 20 1 -0.02 0.00 -0.05 -0.06 -0.01 -0.13 -0.05 0.00 -0.14 21 1 0.02 -0.03 -0.03 0.07 -0.05 -0.09 0.08 -0.08 -0.09 22 6 -0.01 -0.01 0.00 -0.02 -0.04 0.02 -0.02 -0.02 0.00 23 1 -0.02 -0.02 0.00 -0.05 -0.11 0.03 -0.07 -0.03 0.01 24 1 0.00 -0.01 0.01 0.00 -0.03 0.07 -0.01 -0.01 0.00 25 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.02 0.01 0.04 26 1 0.00 -0.01 0.04 0.00 -0.03 0.08 0.02 -0.02 0.14 27 1 0.02 0.02 0.01 0.01 0.05 0.03 0.08 0.10 0.04 28 6 0.00 -0.01 -0.02 -0.01 -0.03 -0.05 0.00 -0.02 -0.05 29 1 -0.01 -0.01 -0.03 -0.04 -0.01 -0.10 -0.04 0.00 -0.10 30 1 0.02 -0.03 -0.02 0.05 -0.06 -0.07 0.05 -0.07 -0.07 31 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 32 1 -0.02 -0.01 0.00 -0.04 -0.05 0.00 -0.06 -0.01 0.00 33 6 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.00 0.00 -0.04 34 1 0.02 -0.02 -0.07 0.01 -0.01 -0.01 0.01 -0.01 -0.09 35 6 0.00 -0.01 -0.02 0.01 0.00 0.02 -0.02 0.02 -0.01 36 6 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.02 0.04 0.02 37 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.04 0.06 0.05 38 6 -0.01 0.01 0.03 0.00 -0.02 0.00 -0.02 0.04 0.01 39 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 40 1 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.02 0.02 -0.06 41 6 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 0.01 -0.03 42 6 -0.01 0.01 0.00 0.00 0.01 0.03 -0.01 0.00 -0.02 43 8 0.01 0.00 0.02 -0.01 0.10 -0.02 -0.02 0.01 0.04 44 1 -0.02 0.01 0.07 0.00 -0.02 -0.01 -0.02 0.05 0.04 45 1 0.00 0.00 -0.02 -0.01 0.00 -0.04 0.03 0.04 0.04 46 6 0.00 0.00 0.00 0.01 -0.04 -0.03 0.00 -0.11 0.02 47 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.01 0.01 -0.03 48 1 0.00 0.00 0.00 0.01 0.01 -0.11 -0.04 0.04 -0.11 49 6 -0.01 0.00 0.01 0.02 0.02 0.00 0.05 0.05 -0.01 50 6 0.00 0.00 0.01 0.01 0.02 0.00 0.01 0.07 -0.02 51 6 -0.01 0.00 0.01 0.02 0.00 0.02 0.06 0.01 0.00 52 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.03 -0.03 53 1 0.00 -0.01 0.01 0.01 0.03 0.00 0.01 0.10 -0.01 54 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.03 0.02 55 1 -0.01 0.01 0.01 0.04 0.00 0.02 0.10 -0.01 0.00 56 6 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 57 1 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.08 0.04 -0.05 58 1 0.00 0.01 0.00 0.01 -0.03 0.02 0.01 -0.07 0.05 59 1 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.06 -0.04 -0.01 60 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 61 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 62 6 -0.01 -0.03 -0.01 0.02 0.00 0.00 -0.04 -0.02 0.00 63 1 0.17 0.02 -0.12 0.23 0.06 -0.14 -0.30 -0.10 0.14 64 1 -0.08 -0.27 0.03 -0.03 -0.25 0.05 0.00 0.25 -0.07 65 1 -0.16 0.14 0.09 -0.15 0.19 0.07 0.15 -0.24 -0.05 66 6 0.03 0.02 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.03 67 1 0.10 0.20 -0.05 0.07 0.14 -0.02 -0.07 -0.08 -0.01 68 1 -0.08 -0.05 -0.10 -0.09 -0.06 -0.05 0.05 0.05 0.01 69 1 0.12 -0.07 0.15 0.10 -0.09 0.13 -0.07 0.06 -0.11 70 6 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.03 0.02 71 1 -0.06 -0.01 0.02 -0.07 -0.04 0.02 0.11 0.09 -0.03 72 1 0.02 -0.02 -0.08 0.01 -0.02 -0.11 0.02 0.03 0.14 73 1 0.07 0.02 0.03 0.07 0.03 0.03 -0.05 -0.02 -0.03 74 6 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.04 0.02 75 1 0.17 0.03 -0.05 -0.29 -0.06 0.10 0.22 0.08 -0.04 76 1 -0.05 0.12 0.09 0.14 -0.24 -0.18 -0.11 0.22 0.14 77 1 -0.05 -0.14 -0.01 0.16 0.25 0.06 -0.13 -0.14 -0.04 78 6 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.02 -0.01 79 1 0.20 0.40 0.07 -0.08 -0.19 -0.02 -0.06 -0.07 -0.02 80 1 0.15 -0.31 0.21 -0.07 0.19 -0.08 -0.04 0.10 -0.08 81 1 -0.32 -0.01 -0.25 0.19 0.03 0.14 0.08 0.02 0.04 82 6 0.01 0.00 0.01 0.00 0.01 -0.02 0.02 -0.03 -0.01 83 1 -0.02 0.07 -0.03 0.03 -0.09 0.02 0.02 -0.05 -0.01 84 1 0.06 -0.06 -0.04 -0.04 0.10 0.03 0.01 -0.04 -0.01 85 1 0.01 -0.01 0.11 0.01 0.03 -0.14 0.05 -0.02 -0.01 86 1 -0.01 -0.01 0.01 0.02 -0.09 0.04 0.04 -0.17 0.11 87 1 0.00 0.00 0.00 0.02 -0.08 -0.13 -0.06 -0.17 -0.07 31 32 33 A A A Frequencies -- 252.4617 268.7678 276.4282 Red. masses -- 2.0858 4.1706 1.8920 Frc consts -- 0.0783 0.1775 0.0852 IR Inten -- 2.2513 9.6511 3.2898 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.01 0.03 -0.02 0.04 0.11 -0.03 -0.02 -0.09 4 8 -0.01 -0.06 -0.06 0.03 0.09 0.09 0.00 0.00 0.02 5 7 0.00 0.01 0.02 0.00 0.00 -0.03 0.01 0.00 0.02 6 7 -0.05 -0.01 0.01 0.07 -0.04 -0.12 0.01 0.02 -0.05 7 6 0.03 0.01 -0.01 -0.02 0.01 0.03 -0.03 -0.01 -0.02 8 6 0.05 0.01 -0.03 -0.01 0.00 -0.04 -0.04 -0.01 0.02 9 6 0.05 0.02 0.01 -0.01 -0.01 -0.06 -0.04 -0.01 0.03 10 1 0.04 0.03 0.01 0.00 -0.01 -0.12 -0.05 -0.02 0.06 11 6 0.03 0.01 0.04 -0.03 -0.03 0.05 -0.02 0.00 -0.04 12 6 0.03 0.02 0.00 -0.04 -0.01 0.05 -0.01 -0.01 -0.03 13 1 0.03 0.01 0.01 -0.07 -0.02 0.09 -0.01 -0.01 -0.05 14 6 0.03 0.01 -0.03 -0.03 0.02 -0.02 -0.01 -0.01 0.02 15 6 0.01 0.02 -0.02 0.00 0.02 -0.09 0.00 -0.02 0.06 16 1 0.00 0.02 -0.04 0.01 0.03 -0.18 0.00 -0.03 0.10 17 6 -0.02 0.01 0.00 0.05 -0.06 -0.04 0.03 0.02 0.01 18 1 -0.01 0.03 0.00 0.09 -0.12 -0.06 0.05 0.01 0.00 19 6 -0.02 0.01 -0.02 0.00 -0.06 0.07 0.02 0.03 0.03 20 1 -0.03 0.02 -0.03 0.07 -0.13 0.19 0.04 0.02 0.05 21 1 0.01 0.01 -0.03 -0.14 -0.03 0.12 -0.02 0.02 0.04 22 6 -0.01 -0.01 0.01 -0.04 0.01 -0.04 0.01 0.07 -0.02 23 1 -0.02 -0.02 0.01 -0.04 0.15 -0.04 0.00 0.14 -0.02 24 1 0.01 0.00 0.02 -0.10 -0.03 -0.16 -0.02 0.04 -0.09 25 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.04 0.06 0.01 26 1 0.00 -0.03 0.03 -0.04 0.03 0.00 0.04 0.05 0.06 27 1 0.00 0.01 0.01 0.01 -0.07 0.00 0.08 0.09 0.00 28 6 -0.02 -0.02 -0.01 0.01 0.01 0.07 0.02 0.05 -0.01 29 1 -0.03 -0.03 -0.02 0.10 0.06 0.18 0.02 0.06 0.00 30 1 -0.01 -0.04 -0.01 -0.12 0.01 0.12 0.01 0.03 -0.01 31 6 -0.03 -0.01 0.00 0.06 -0.02 -0.07 0.02 0.03 -0.02 32 1 -0.04 -0.01 0.00 0.10 0.04 -0.08 0.00 0.05 -0.02 33 6 -0.06 0.00 0.03 0.06 -0.03 -0.08 0.01 0.00 -0.04 34 1 -0.06 0.01 0.04 0.08 -0.04 -0.13 0.02 -0.02 -0.06 35 6 -0.04 0.00 0.02 0.04 0.00 0.04 0.00 0.00 -0.01 36 6 -0.03 0.02 -0.01 0.03 -0.02 0.12 -0.01 0.01 0.03 37 1 -0.04 0.04 -0.01 0.04 -0.02 0.19 -0.01 0.02 0.06 38 6 0.01 0.02 -0.04 0.01 -0.05 0.04 0.01 0.01 0.02 39 6 0.02 0.00 0.00 0.01 -0.05 -0.09 0.02 -0.02 -0.03 40 1 0.04 0.00 0.00 0.00 -0.08 -0.20 0.03 -0.03 -0.06 41 6 0.01 -0.01 0.04 0.00 -0.01 -0.01 0.02 -0.02 0.00 42 6 -0.01 -0.02 0.00 0.01 0.02 0.05 0.00 -0.01 0.01 43 8 -0.03 0.00 0.00 -0.16 0.16 -0.03 -0.01 -0.05 0.01 44 1 0.02 0.04 -0.08 0.00 -0.07 0.06 0.01 0.02 0.03 45 1 0.03 0.00 0.08 -0.04 -0.04 0.10 -0.01 0.02 -0.08 46 6 -0.01 -0.06 0.02 -0.01 -0.06 0.03 0.01 0.01 0.00 47 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 48 1 -0.03 0.02 -0.03 0.00 0.03 -0.13 -0.01 0.00 0.03 49 6 0.03 0.03 -0.02 0.06 0.04 -0.01 0.00 0.00 0.00 50 6 0.01 0.04 -0.02 0.03 0.05 -0.01 0.00 0.00 0.00 51 6 0.04 0.00 -0.01 0.07 0.00 -0.01 0.00 0.00 0.00 52 6 -0.02 0.02 -0.02 -0.02 0.02 -0.03 0.00 0.00 0.00 53 1 0.01 0.05 -0.03 0.02 0.08 -0.02 0.00 0.00 0.00 54 6 0.01 -0.02 0.01 0.03 -0.04 0.02 0.00 0.00 0.00 55 1 0.06 -0.01 -0.02 0.11 -0.02 -0.01 0.00 0.00 0.00 56 6 -0.02 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 57 1 -0.04 0.03 -0.03 -0.05 0.03 -0.05 0.00 0.00 0.01 58 1 0.01 -0.04 0.02 0.03 -0.07 0.04 0.00 0.00 -0.01 59 1 -0.04 -0.02 0.03 -0.04 -0.05 0.00 0.00 0.00 0.00 60 6 0.00 0.01 0.03 0.01 -0.02 0.00 0.01 -0.02 0.01 61 6 0.04 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 62 6 0.06 0.07 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.01 63 1 0.14 0.10 -0.02 0.02 -0.01 0.02 0.22 0.05 -0.11 64 1 0.08 0.03 0.03 0.02 -0.02 0.00 0.03 -0.20 0.05 65 1 0.00 0.12 -0.06 0.01 -0.01 0.00 -0.08 0.14 0.02 66 6 0.01 0.01 0.04 0.01 -0.03 0.00 0.04 -0.01 0.03 67 1 -0.02 -0.20 0.06 -0.01 -0.09 0.01 -0.02 -0.40 0.07 68 1 0.15 0.09 0.15 0.05 -0.01 0.03 0.32 0.15 0.25 69 1 -0.09 0.12 -0.09 -0.02 0.00 -0.04 -0.16 0.21 -0.21 70 6 -0.06 -0.02 -0.01 0.01 -0.02 0.03 -0.07 -0.05 0.02 71 1 -0.04 -0.06 -0.02 0.07 0.01 0.00 0.01 -0.06 -0.02 72 1 -0.10 0.02 0.00 -0.01 0.01 0.12 -0.13 0.03 0.11 73 1 -0.10 -0.04 -0.03 -0.06 -0.08 0.00 -0.16 -0.15 -0.03 74 6 0.05 -0.02 -0.03 0.00 0.02 -0.02 -0.02 0.00 0.02 75 1 -0.15 -0.05 0.03 0.10 0.04 -0.03 -0.15 -0.02 0.09 76 1 0.15 -0.17 -0.15 -0.05 0.11 0.03 0.05 -0.09 -0.06 77 1 0.17 0.15 0.03 -0.06 -0.06 -0.04 0.05 0.14 0.04 78 6 0.04 -0.08 0.01 -0.02 -0.05 -0.02 -0.01 0.06 0.01 79 1 0.23 0.19 0.02 0.05 0.05 -0.02 -0.02 0.08 0.03 80 1 0.17 -0.39 0.16 0.03 -0.15 0.03 -0.02 0.08 0.03 81 1 -0.28 -0.12 -0.13 -0.12 -0.06 -0.07 0.02 0.06 -0.03 82 6 -0.01 0.09 0.01 -0.02 -0.03 0.01 0.01 -0.06 -0.03 83 1 0.00 0.17 0.01 -0.03 0.06 -0.01 0.01 -0.15 -0.02 84 1 0.02 0.09 0.00 0.00 -0.11 -0.03 -0.01 -0.02 0.00 85 1 -0.09 0.07 0.05 -0.02 -0.04 0.12 0.07 -0.04 -0.10 86 1 0.03 -0.09 0.05 0.01 -0.12 0.12 0.00 0.02 -0.01 87 1 -0.03 -0.09 -0.03 0.01 -0.11 -0.12 -0.01 0.01 0.03 34 35 36 A A A Frequencies -- 279.9545 286.6776 294.4928 Red. masses -- 2.3308 1.8347 1.2796 Frc consts -- 0.1076 0.0888 0.0654 IR Inten -- 8.0960 3.4454 0.6313 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 0.03 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.06 -0.02 0.01 -0.02 0.04 -0.02 0.00 -0.04 4 8 0.00 0.06 0.06 0.03 0.00 -0.05 -0.01 -0.01 0.00 5 7 -0.03 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 6 7 0.00 -0.01 0.01 0.02 0.01 0.00 0.01 0.00 -0.02 7 6 0.01 0.04 0.00 0.00 -0.03 0.01 -0.01 0.00 -0.01 8 6 0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 9 6 0.02 -0.01 0.02 -0.02 -0.03 0.00 -0.02 -0.01 0.01 10 1 0.03 -0.02 0.03 -0.01 -0.04 -0.01 -0.02 -0.01 0.03 11 6 -0.02 -0.01 -0.02 -0.01 -0.03 0.01 -0.01 0.00 -0.02 12 6 -0.04 0.02 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 -0.01 13 1 -0.06 0.01 -0.03 0.00 -0.04 -0.01 -0.02 0.00 -0.02 14 6 -0.03 0.03 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.01 15 6 -0.03 0.02 0.03 0.00 -0.03 -0.01 0.00 0.00 0.03 16 1 -0.02 0.02 0.06 -0.01 -0.03 -0.03 0.00 0.00 0.05 17 6 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.02 0.01 0.00 18 1 -0.03 -0.02 0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 19 6 -0.02 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.01 0.01 20 1 -0.03 -0.02 -0.03 0.01 -0.01 -0.01 0.02 0.00 0.02 21 1 -0.01 -0.05 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.02 22 6 -0.01 -0.05 0.00 0.01 -0.02 0.00 0.00 0.03 -0.01 23 1 -0.02 -0.06 0.00 0.02 -0.03 0.00 0.00 0.07 -0.01 24 1 0.00 -0.05 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.03 25 6 -0.01 -0.06 0.01 0.01 -0.01 -0.01 0.01 0.04 0.01 26 1 -0.01 -0.06 0.01 0.00 0.00 -0.02 0.01 0.03 0.03 27 1 0.00 -0.07 0.00 0.00 -0.02 -0.01 0.02 0.05 0.00 28 6 -0.02 -0.06 0.01 0.01 0.00 0.00 0.01 0.03 -0.01 29 1 -0.03 -0.06 0.01 0.01 -0.01 0.01 0.01 0.04 -0.01 30 1 -0.02 -0.07 0.01 0.01 0.01 0.01 0.01 0.02 -0.01 31 6 -0.03 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 -0.01 32 1 -0.03 -0.03 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 33 6 0.03 -0.02 -0.08 0.02 0.03 0.02 0.01 -0.01 -0.01 34 1 0.06 -0.04 -0.18 0.01 0.04 0.04 0.02 -0.02 -0.01 35 6 0.02 0.00 -0.04 0.03 0.03 0.00 -0.01 -0.02 0.01 36 6 0.00 0.01 0.04 0.02 0.02 0.00 -0.01 -0.03 0.02 37 1 0.00 0.01 0.08 0.03 0.01 0.01 0.00 -0.04 0.03 38 6 -0.02 0.01 0.06 0.00 0.01 -0.02 -0.01 -0.04 0.01 39 6 -0.01 0.00 -0.05 -0.01 0.03 -0.01 -0.01 -0.03 -0.01 40 1 -0.01 -0.01 -0.10 -0.01 0.03 0.00 -0.02 -0.04 -0.02 41 6 -0.01 0.01 -0.06 -0.01 0.03 0.00 0.00 -0.01 0.00 42 6 0.00 0.02 -0.01 0.03 0.02 -0.02 -0.01 -0.01 0.01 43 8 0.09 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 44 1 -0.03 0.02 0.14 0.00 -0.01 -0.03 -0.01 -0.04 0.01 45 1 -0.03 -0.05 -0.04 -0.01 -0.03 0.01 -0.01 0.00 -0.04 46 6 0.01 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 47 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.03 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 49 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 51 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 52 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 -0.03 0.05 0.00 0.00 -0.01 0.00 0.01 0.00 54 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.06 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 56 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 57 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 58 1 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 0.03 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.02 60 6 0.00 0.00 -0.03 -0.03 0.02 0.00 0.01 0.00 0.00 61 6 0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 62 6 -0.04 -0.06 0.00 -0.09 -0.02 0.04 0.04 0.03 -0.02 63 1 -0.24 -0.12 0.09 -0.10 -0.03 0.03 -0.22 -0.04 0.16 64 1 -0.02 0.15 -0.06 -0.15 -0.06 0.00 0.15 0.40 -0.07 65 1 0.11 -0.22 -0.03 -0.09 -0.01 0.12 0.27 -0.22 -0.19 66 6 0.01 0.01 -0.02 -0.09 -0.05 -0.03 0.03 0.02 0.01 67 1 -0.05 -0.24 0.01 -0.18 -0.12 0.02 0.13 0.32 -0.04 68 1 0.19 0.11 0.11 -0.08 -0.04 0.01 -0.17 -0.09 -0.15 69 1 -0.13 0.15 -0.19 -0.10 -0.05 -0.15 0.17 -0.12 0.24 70 6 0.03 0.02 0.03 0.06 0.05 0.00 0.00 0.00 0.01 71 1 0.20 0.11 -0.06 0.06 0.09 0.00 0.02 0.00 0.00 72 1 0.01 0.04 0.26 0.11 -0.01 0.01 0.00 0.00 0.03 73 1 -0.12 -0.08 -0.06 0.08 0.10 0.00 -0.01 -0.02 0.00 74 6 0.03 -0.06 -0.02 -0.02 0.09 0.03 0.01 -0.01 0.01 75 1 -0.18 -0.09 -0.01 -0.32 0.03 0.26 -0.21 -0.04 0.10 76 1 0.12 -0.23 -0.13 0.11 -0.11 -0.16 0.11 -0.17 -0.13 77 1 0.15 0.08 0.04 0.12 0.46 0.06 0.13 0.21 0.06 78 6 0.02 -0.05 0.02 -0.02 0.07 -0.03 0.01 0.01 0.01 79 1 0.08 -0.02 0.01 0.07 0.35 0.04 0.07 0.12 0.03 80 1 0.05 -0.12 0.05 0.06 -0.11 0.10 0.05 -0.08 0.08 81 1 -0.05 -0.07 0.03 -0.21 0.06 -0.25 -0.08 0.01 -0.07 82 6 -0.02 0.09 0.00 0.01 -0.04 -0.01 0.01 -0.01 -0.01 83 1 0.00 0.09 0.02 0.01 -0.07 0.00 0.02 -0.05 0.01 84 1 -0.01 0.15 0.02 -0.01 -0.05 0.00 0.00 0.03 0.01 85 1 -0.09 0.08 -0.05 0.05 -0.03 -0.02 0.02 0.00 -0.06 86 1 -0.02 0.05 -0.04 0.00 -0.01 0.01 0.01 0.00 0.00 87 1 0.01 0.05 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 37 38 39 A A A Frequencies -- 302.0948 308.1917 313.1372 Red. masses -- 3.4880 3.6985 3.1003 Frc consts -- 0.1875 0.2070 0.1791 IR Inten -- 18.4913 6.9045 2.0015 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.01 0.00 -0.01 -0.05 0.06 0.02 0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 -0.07 0.05 0.01 0.05 0.21 0.01 0.03 -0.02 4 8 -0.06 0.00 0.10 0.03 0.03 0.04 0.00 -0.10 -0.09 5 7 0.01 0.00 -0.03 -0.02 0.00 0.10 -0.01 -0.01 0.01 6 7 -0.06 0.01 0.04 -0.01 0.01 -0.02 -0.02 0.00 -0.05 7 6 0.04 -0.06 0.04 0.00 0.02 0.00 0.01 0.01 0.00 8 6 0.01 -0.01 0.00 0.02 0.00 -0.06 0.01 0.00 0.01 9 6 0.03 0.00 -0.06 -0.01 -0.05 0.09 0.00 -0.01 -0.01 10 1 0.03 0.01 -0.14 0.00 -0.09 0.19 0.01 -0.02 -0.02 11 6 0.04 -0.02 0.02 -0.04 -0.06 0.06 -0.01 -0.01 -0.01 12 6 0.06 -0.05 0.05 -0.04 -0.02 -0.11 -0.02 0.00 0.01 13 1 0.09 -0.06 0.09 -0.06 -0.02 -0.20 -0.03 0.00 0.01 14 6 0.05 -0.07 0.00 -0.02 0.01 -0.07 -0.01 0.01 0.01 15 6 0.02 -0.02 -0.10 -0.02 0.00 0.09 -0.01 0.00 -0.01 16 1 -0.01 -0.01 -0.21 -0.03 -0.01 0.19 0.00 0.01 -0.04 17 6 -0.03 0.02 -0.02 -0.01 0.02 0.08 0.01 -0.02 -0.02 18 1 -0.05 0.02 -0.02 0.02 0.05 0.08 0.07 -0.05 -0.04 19 6 -0.02 0.03 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.06 20 1 -0.01 0.03 0.04 -0.01 0.08 -0.07 0.06 -0.05 0.17 21 1 -0.04 0.08 0.02 0.06 -0.05 -0.03 -0.16 0.00 0.11 22 6 0.02 -0.01 0.02 0.01 0.06 -0.03 -0.03 0.01 -0.05 23 1 0.04 -0.06 0.01 -0.05 0.13 -0.02 -0.06 0.17 -0.04 24 1 0.05 0.01 0.05 -0.01 0.03 -0.11 -0.04 -0.02 -0.20 25 6 -0.02 -0.04 -0.02 0.06 0.06 0.04 0.04 -0.03 0.05 26 1 -0.01 -0.03 -0.09 0.08 0.00 0.19 0.04 -0.07 0.17 27 1 -0.06 -0.09 -0.01 0.17 0.19 0.03 0.16 0.03 0.03 28 6 -0.01 -0.03 0.03 -0.01 0.01 -0.08 -0.03 -0.05 0.00 29 1 0.00 -0.05 0.06 -0.09 0.00 -0.17 0.00 -0.03 0.03 30 1 -0.05 -0.01 0.04 0.10 -0.04 -0.11 -0.08 -0.13 0.01 31 6 -0.02 0.00 0.01 -0.05 0.02 0.02 -0.03 -0.01 -0.08 32 1 0.01 -0.01 0.00 -0.12 0.02 0.04 -0.03 0.01 -0.08 33 6 -0.05 -0.02 -0.03 -0.01 0.00 0.01 -0.01 -0.02 -0.11 34 1 -0.03 -0.05 -0.07 -0.03 0.02 0.05 0.05 -0.07 -0.27 35 6 -0.07 -0.02 -0.04 0.01 -0.01 -0.01 -0.04 0.02 0.04 36 6 -0.06 0.02 -0.05 0.01 -0.01 0.01 -0.04 0.08 0.07 37 1 -0.08 0.04 -0.08 0.02 -0.02 0.02 -0.07 0.13 0.12 38 6 -0.02 0.05 0.03 0.01 -0.01 0.02 0.02 0.06 -0.05 39 6 0.01 0.01 0.02 0.01 -0.03 0.01 0.05 0.00 -0.08 40 1 0.02 0.02 0.04 0.01 -0.03 0.00 0.10 -0.02 -0.19 41 6 0.01 -0.03 -0.02 0.02 -0.03 0.00 0.01 -0.01 0.06 42 6 -0.05 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.02 0.03 43 8 0.07 0.12 -0.02 0.06 -0.03 -0.06 0.11 0.02 0.05 44 1 -0.02 0.10 0.08 0.01 -0.01 0.03 0.04 0.08 -0.11 45 1 0.05 0.01 0.04 -0.06 -0.09 0.13 -0.02 -0.02 -0.02 46 6 0.01 0.03 -0.05 0.02 0.05 -0.05 0.00 0.03 -0.01 47 6 0.03 -0.01 -0.09 0.02 0.00 -0.03 0.02 0.00 -0.06 48 1 0.08 -0.02 -0.17 0.05 -0.02 -0.03 0.06 -0.01 -0.12 49 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 50 6 -0.01 -0.01 0.04 -0.01 -0.02 0.02 -0.01 -0.01 0.03 51 6 -0.02 0.00 0.03 -0.02 0.00 0.02 -0.03 0.00 0.02 52 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 53 1 -0.01 -0.02 0.06 -0.01 -0.03 0.02 -0.01 -0.02 0.05 54 6 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 55 1 -0.03 0.01 0.05 -0.03 0.00 0.02 -0.04 0.01 0.04 56 6 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 0.00 -0.03 57 1 0.03 -0.02 0.01 0.03 -0.01 0.02 0.02 -0.01 0.01 58 1 0.00 0.02 0.01 0.00 0.02 -0.01 -0.01 0.03 0.01 59 1 0.03 -0.01 -0.09 0.02 0.00 -0.04 0.02 0.00 -0.08 60 6 0.02 -0.03 -0.02 0.01 -0.03 0.01 -0.02 0.00 0.04 61 6 -0.02 0.01 0.00 -0.01 0.00 -0.07 0.00 0.00 0.00 62 6 0.06 -0.01 -0.04 0.02 0.00 0.00 0.01 0.08 0.02 63 1 -0.04 -0.04 0.02 0.00 0.00 0.04 0.10 0.12 0.02 64 1 0.12 0.14 -0.04 0.03 0.05 -0.01 0.00 0.02 0.04 65 1 0.14 -0.11 -0.13 0.03 -0.02 -0.03 -0.07 0.16 0.00 66 6 0.10 0.07 0.00 0.02 -0.01 0.00 -0.08 -0.06 0.02 67 1 0.15 0.04 -0.03 0.04 0.07 -0.01 -0.07 0.18 0.01 68 1 0.18 0.10 0.00 -0.02 -0.04 -0.05 -0.31 -0.18 -0.10 69 1 0.03 0.15 0.07 0.05 -0.04 0.06 0.09 -0.25 0.12 70 6 -0.06 -0.06 0.00 -0.04 -0.05 0.01 -0.06 -0.02 0.01 71 1 0.02 -0.06 -0.04 -0.04 -0.07 0.01 -0.12 -0.07 0.03 72 1 -0.12 0.02 0.11 -0.07 -0.01 0.01 -0.08 -0.01 -0.08 73 1 -0.16 -0.16 -0.04 -0.05 -0.09 0.01 -0.03 -0.01 0.03 74 6 -0.06 0.09 0.06 -0.02 0.13 -0.01 -0.01 -0.01 0.00 75 1 -0.14 0.07 0.20 0.16 0.15 0.06 0.02 0.00 -0.02 76 1 -0.04 0.05 0.04 -0.11 0.29 0.05 -0.02 0.01 0.02 77 1 -0.07 0.25 0.02 -0.12 0.08 -0.08 -0.03 -0.04 0.00 78 6 -0.04 0.11 -0.04 -0.05 -0.08 -0.07 -0.01 0.01 0.00 79 1 -0.10 0.21 0.02 0.00 0.00 -0.07 -0.03 -0.02 0.00 80 1 -0.05 0.12 -0.04 0.01 -0.20 -0.06 -0.02 0.06 -0.01 81 1 -0.03 0.13 -0.17 -0.19 -0.10 -0.10 0.04 0.02 0.02 82 6 0.01 -0.03 0.00 -0.03 0.00 -0.02 -0.01 0.00 0.01 83 1 -0.02 -0.02 -0.02 -0.02 0.05 -0.02 0.00 0.00 0.01 84 1 0.01 -0.07 -0.02 -0.03 -0.05 -0.03 -0.01 0.00 0.01 85 1 0.04 -0.03 0.04 -0.03 -0.01 0.05 0.00 0.00 0.01 86 1 -0.05 0.03 -0.01 0.01 0.09 -0.11 -0.05 0.03 0.01 87 1 0.06 0.04 -0.10 0.05 0.08 -0.01 0.01 0.03 0.00 40 41 42 A A A Frequencies -- 331.4524 334.9446 340.0943 Red. masses -- 3.0884 3.8663 2.6396 Frc consts -- 0.1999 0.2556 0.1799 IR Inten -- 18.6806 13.6771 20.2219 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.02 0.02 0.06 0.08 0.01 -0.03 -0.02 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.06 0.04 0.06 0.03 0.07 0.06 -0.04 -0.02 0.04 4 8 -0.05 -0.05 -0.01 -0.08 -0.01 -0.09 -0.01 -0.02 -0.01 5 7 0.03 -0.04 0.05 0.02 -0.01 -0.01 0.02 0.01 -0.02 6 7 0.04 0.01 0.00 0.04 0.01 -0.04 0.00 0.01 0.03 7 6 -0.06 0.02 0.02 0.01 0.01 0.00 -0.04 -0.01 0.03 8 6 -0.07 0.00 -0.01 0.01 -0.01 -0.01 -0.06 0.00 0.00 9 6 -0.05 0.04 -0.07 0.01 -0.03 0.04 -0.05 0.06 0.07 10 1 -0.06 0.06 -0.15 0.01 -0.04 0.09 -0.08 0.08 0.11 11 6 -0.04 0.05 0.04 0.00 -0.02 0.00 0.02 0.09 0.00 12 6 -0.03 0.05 0.05 -0.01 0.00 -0.04 0.05 0.06 -0.04 13 1 -0.03 0.05 0.11 -0.02 0.00 -0.09 0.09 0.07 -0.11 14 6 -0.03 0.04 -0.03 0.00 0.01 0.00 0.01 0.00 0.04 15 6 0.03 0.00 -0.09 0.01 -0.02 0.06 0.02 -0.01 0.04 16 1 0.06 0.02 -0.21 0.01 -0.04 0.15 0.02 -0.02 0.07 17 6 0.06 -0.04 0.04 0.03 -0.05 0.00 0.00 0.02 -0.02 18 1 0.09 -0.06 0.03 0.03 -0.04 0.00 -0.03 0.05 -0.01 19 6 0.02 -0.07 0.03 -0.01 -0.09 -0.03 0.02 0.03 -0.05 20 1 0.03 -0.08 0.05 -0.04 -0.10 -0.06 -0.04 0.03 -0.11 21 1 -0.02 -0.12 0.04 0.03 -0.11 -0.05 0.11 0.06 -0.08 22 6 -0.03 0.01 -0.05 -0.03 -0.11 0.02 0.03 -0.02 0.06 23 1 -0.08 0.15 -0.04 -0.01 -0.19 0.01 0.09 -0.19 0.04 24 1 -0.10 -0.04 -0.16 -0.02 -0.09 0.10 0.06 0.03 0.22 25 6 0.05 0.06 0.04 -0.04 -0.06 -0.03 -0.06 -0.01 -0.06 26 1 0.03 0.04 0.20 -0.08 0.01 -0.11 -0.07 0.06 -0.27 27 1 0.17 0.16 0.02 -0.11 -0.14 -0.02 -0.22 -0.15 -0.04 28 6 0.04 0.02 -0.06 0.04 -0.01 0.04 0.02 0.04 0.07 29 1 0.00 0.05 -0.13 0.07 0.00 0.07 0.07 0.04 0.15 30 1 0.12 -0.02 -0.09 0.01 0.02 0.05 -0.05 0.12 0.10 31 6 0.04 0.00 -0.01 0.05 -0.01 0.00 0.04 0.01 0.03 32 1 0.00 -0.01 0.00 0.07 0.03 -0.01 0.09 0.02 0.02 33 6 0.00 0.02 0.07 0.02 -0.01 -0.01 0.02 -0.02 -0.06 34 1 -0.01 0.02 0.15 0.04 -0.04 0.00 0.04 -0.04 -0.13 35 6 -0.04 0.00 0.01 -0.07 -0.01 0.01 0.00 -0.01 -0.03 36 6 -0.04 -0.01 -0.06 -0.08 -0.02 0.01 -0.01 0.02 0.04 37 1 -0.03 -0.02 -0.12 -0.08 -0.02 0.02 -0.02 0.04 0.10 38 6 -0.03 0.00 -0.02 -0.08 -0.03 -0.03 0.00 0.02 0.02 39 6 -0.04 0.03 0.06 -0.08 0.00 -0.03 0.02 -0.01 -0.06 40 1 -0.05 0.05 0.14 -0.11 0.00 -0.03 0.03 -0.02 -0.12 41 6 -0.02 0.02 -0.01 -0.07 0.04 -0.01 0.00 0.00 0.00 42 6 -0.04 0.00 -0.01 -0.08 0.01 -0.03 0.00 0.00 -0.01 43 8 0.06 0.03 0.01 0.04 -0.05 0.04 0.02 0.00 -0.01 44 1 -0.02 0.00 -0.05 -0.08 -0.04 -0.06 0.00 0.03 0.05 45 1 -0.04 0.06 0.09 0.00 -0.03 -0.01 0.03 0.13 -0.03 46 6 0.00 0.04 -0.03 0.00 -0.05 0.04 -0.01 0.05 -0.02 47 6 0.03 -0.01 -0.09 -0.03 0.01 0.08 0.03 -0.01 -0.09 48 1 0.08 -0.02 -0.15 -0.07 0.02 0.14 0.08 -0.02 -0.17 49 6 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 50 6 -0.01 -0.01 0.03 -0.01 0.00 -0.03 0.00 0.00 0.05 51 6 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.03 52 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.02 53 1 -0.01 -0.01 0.04 0.00 0.00 -0.04 0.00 0.00 0.07 54 6 0.00 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 55 1 -0.02 0.01 0.05 -0.01 0.00 -0.05 -0.01 0.00 0.06 56 6 0.01 0.00 -0.03 -0.02 0.01 0.03 0.02 -0.01 -0.04 57 1 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 58 1 0.00 0.02 0.03 -0.01 0.00 -0.03 0.00 0.01 0.04 59 1 0.02 -0.01 -0.08 -0.02 0.02 0.08 0.03 -0.02 -0.11 60 6 -0.01 0.03 -0.02 0.00 0.03 0.01 0.00 0.01 0.01 61 6 -0.03 -0.03 0.00 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 62 6 -0.01 -0.03 -0.02 0.13 0.03 -0.06 0.00 0.05 0.01 63 1 -0.05 -0.06 -0.05 0.21 0.04 -0.16 0.05 0.07 0.02 64 1 0.01 -0.02 -0.01 0.25 -0.02 0.06 0.00 0.02 0.01 65 1 0.03 -0.07 0.00 0.10 0.05 -0.17 -0.03 0.08 0.00 66 6 0.04 0.07 0.00 0.09 0.03 0.09 -0.03 -0.03 0.01 67 1 0.04 -0.07 0.00 0.20 -0.10 0.04 -0.04 0.01 0.01 68 1 0.17 0.14 0.07 0.17 0.08 0.22 -0.10 -0.07 0.00 69 1 -0.07 0.18 -0.05 0.03 0.10 0.12 0.02 -0.10 0.01 70 6 0.05 0.05 -0.03 0.04 0.05 0.00 0.00 0.02 0.02 71 1 0.04 0.05 -0.03 -0.03 0.04 0.04 0.05 0.04 -0.01 72 1 0.09 0.00 -0.06 0.07 0.01 -0.09 0.00 0.02 0.08 73 1 0.08 0.11 -0.03 0.12 0.10 0.04 -0.04 -0.01 -0.01 74 6 0.03 -0.07 -0.05 -0.05 0.06 0.02 0.06 0.03 -0.05 75 1 -0.06 -0.08 -0.09 0.03 0.06 0.08 0.11 0.03 -0.04 76 1 0.08 -0.15 -0.13 -0.08 0.13 0.06 0.05 0.08 -0.13 77 1 0.13 -0.05 0.02 -0.11 0.06 -0.03 0.11 0.01 0.00 78 6 0.03 -0.04 0.05 -0.06 -0.01 -0.04 0.01 -0.10 0.02 79 1 0.13 0.00 0.01 -0.08 0.02 -0.02 0.12 -0.07 -0.03 80 1 0.05 -0.09 0.15 -0.05 -0.03 -0.06 0.06 -0.20 0.08 81 1 -0.01 -0.04 0.05 -0.09 -0.01 -0.08 -0.10 -0.12 0.06 82 6 0.00 -0.10 0.01 -0.01 -0.06 -0.03 0.02 -0.11 -0.05 83 1 -0.02 -0.08 -0.02 -0.03 -0.11 -0.04 0.00 -0.20 -0.05 84 1 0.01 -0.19 -0.03 -0.02 -0.08 -0.04 0.00 -0.11 -0.04 85 1 0.06 -0.10 0.09 0.05 -0.05 -0.04 0.11 -0.09 -0.09 86 1 -0.05 0.06 -0.02 0.05 -0.06 0.04 -0.07 0.08 -0.03 87 1 0.03 0.06 -0.01 -0.05 -0.07 0.05 0.03 0.08 0.02 43 44 45 A A A Frequencies -- 343.1342 346.3562 359.2745 Red. masses -- 3.1579 2.6048 2.2920 Frc consts -- 0.2191 0.1841 0.1743 IR Inten -- 1.7951 8.7215 3.6741 Atom AN X Y Z X Y Z X Y Z 1 25 -0.05 -0.02 -0.02 -0.02 -0.02 0.03 0.00 0.02 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.05 0.02 0.01 -0.05 -0.04 0.01 0.00 0.01 4 8 -0.01 0.01 -0.04 -0.02 -0.04 -0.01 0.02 0.02 -0.01 5 7 -0.01 0.02 0.04 -0.02 0.02 -0.05 -0.01 0.03 -0.04 6 7 -0.03 -0.01 0.08 0.00 -0.02 0.00 -0.04 -0.02 0.05 7 6 0.02 -0.02 -0.01 0.01 -0.02 0.03 0.01 -0.01 0.02 8 6 0.01 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 0.01 9 6 0.02 0.01 -0.07 0.00 -0.03 0.08 0.01 0.06 0.03 10 1 0.02 0.03 -0.14 0.00 -0.04 0.14 0.00 0.07 0.04 11 6 0.02 0.00 0.04 0.00 -0.03 -0.05 0.04 0.08 0.00 12 6 0.04 -0.02 0.05 0.00 -0.03 -0.05 0.06 0.05 0.00 13 1 0.04 -0.03 0.13 0.01 -0.02 -0.15 0.10 0.06 -0.02 14 6 0.03 -0.02 -0.05 0.00 -0.03 0.08 0.03 0.00 0.03 15 6 0.00 0.02 -0.07 -0.02 0.00 0.05 0.00 0.02 0.00 16 1 -0.02 0.02 -0.13 -0.03 -0.01 0.07 -0.01 0.01 0.01 17 6 -0.02 0.03 0.07 0.00 0.00 -0.09 -0.03 0.02 -0.03 18 1 -0.06 0.05 0.08 0.04 -0.04 -0.10 -0.01 0.00 -0.04 19 6 0.00 0.04 -0.01 -0.01 0.03 0.05 -0.05 0.04 0.04 20 1 -0.03 0.08 -0.06 0.07 -0.03 0.18 0.02 0.01 0.13 21 1 0.05 -0.01 -0.03 -0.14 0.12 0.10 -0.15 0.08 0.08 22 6 0.00 0.05 -0.01 0.00 0.05 -0.01 -0.03 0.03 -0.02 23 1 -0.03 0.09 0.00 -0.01 0.13 -0.01 -0.06 0.13 -0.01 24 1 0.00 0.04 -0.05 -0.01 0.03 -0.08 0.00 0.01 -0.13 25 6 0.01 0.03 0.02 0.01 0.01 0.02 0.01 -0.04 0.05 26 1 0.03 -0.01 0.07 0.02 -0.02 0.06 0.03 -0.09 0.14 27 1 0.04 0.08 0.02 0.05 0.04 0.01 0.09 0.04 0.04 28 6 -0.01 0.00 -0.05 -0.02 -0.01 0.00 -0.04 -0.07 -0.03 29 1 -0.09 0.00 -0.15 0.03 0.02 0.06 -0.06 -0.05 -0.07 30 1 0.11 -0.03 -0.09 -0.10 -0.04 0.03 -0.02 -0.14 -0.05 31 6 -0.04 0.00 0.07 0.00 -0.02 -0.08 -0.05 -0.03 -0.03 32 1 -0.09 -0.03 0.08 0.05 -0.05 -0.10 -0.05 -0.07 -0.03 33 6 0.03 -0.04 -0.09 0.00 -0.01 0.01 -0.01 -0.02 -0.01 34 1 0.08 -0.07 -0.25 0.01 -0.02 -0.02 0.00 -0.03 -0.11 35 6 0.03 -0.03 -0.02 -0.01 -0.01 0.05 0.01 0.00 0.05 36 6 -0.01 -0.06 0.12 -0.01 -0.06 0.00 0.02 -0.04 0.00 37 1 0.01 -0.07 0.23 0.00 -0.08 -0.02 0.04 -0.06 -0.05 38 6 -0.04 -0.10 0.04 -0.02 -0.07 -0.01 0.01 -0.04 0.00 39 6 -0.05 -0.07 -0.11 -0.03 -0.03 0.03 -0.01 -0.02 0.04 40 1 -0.07 -0.11 -0.22 -0.05 -0.03 0.04 -0.02 -0.02 0.01 41 6 -0.03 0.03 -0.01 -0.01 0.01 0.01 0.00 0.01 0.04 42 6 -0.01 0.02 -0.02 -0.01 0.00 0.03 0.01 0.01 0.05 43 8 0.03 -0.04 -0.02 0.01 0.03 0.02 0.04 0.01 -0.01 44 1 -0.06 -0.12 0.08 -0.01 -0.08 -0.05 0.01 -0.07 -0.04 45 1 0.03 0.01 0.10 0.01 -0.02 -0.14 0.05 0.10 -0.02 46 6 0.01 0.02 -0.02 -0.02 0.03 0.01 0.03 -0.04 -0.01 47 6 0.01 0.00 -0.01 0.02 -0.01 -0.08 -0.02 0.01 0.08 48 1 0.01 0.00 0.01 0.06 -0.01 -0.16 -0.06 0.01 0.16 49 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 50 6 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.04 51 6 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 52 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 53 1 -0.01 -0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.07 54 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.01 -0.03 55 1 -0.01 0.00 0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 56 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.02 0.03 57 1 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 58 1 0.00 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.06 59 1 0.01 0.00 -0.03 0.01 -0.02 -0.08 -0.02 0.03 0.09 60 6 -0.01 0.06 0.02 0.00 0.03 -0.01 0.01 0.01 0.00 61 6 0.01 0.00 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.01 62 6 0.06 0.08 -0.02 -0.01 -0.01 0.00 0.00 -0.03 0.01 63 1 0.19 0.12 -0.08 -0.03 -0.03 -0.03 0.04 -0.02 -0.04 64 1 0.10 -0.02 0.05 -0.02 -0.04 0.00 -0.02 -0.11 0.02 65 1 -0.02 0.17 -0.06 0.00 -0.02 0.04 -0.03 0.01 0.06 66 6 0.00 -0.03 0.06 0.02 0.08 -0.01 -0.01 0.04 -0.02 67 1 0.01 -0.13 0.05 -0.01 -0.06 0.00 -0.02 0.11 -0.02 68 1 0.00 0.00 0.16 0.18 0.16 0.04 -0.02 0.02 -0.09 69 1 0.00 -0.03 -0.01 -0.09 0.21 -0.09 0.00 0.03 0.01 70 6 0.11 0.11 0.03 0.10 0.07 -0.03 0.05 0.01 -0.05 71 1 0.04 0.18 0.07 -0.06 0.06 0.05 0.38 0.04 -0.22 72 1 0.19 0.01 -0.03 0.20 -0.05 -0.25 0.03 0.05 0.29 73 1 0.21 0.19 0.09 0.29 0.24 0.06 -0.23 -0.06 -0.27 74 6 -0.03 -0.03 0.02 0.04 0.08 0.01 0.00 0.01 -0.01 75 1 -0.04 -0.03 -0.01 0.14 0.09 0.04 0.00 0.00 0.02 76 1 -0.03 -0.06 0.07 0.00 0.18 0.01 0.00 0.02 -0.03 77 1 -0.06 -0.05 0.00 0.01 0.05 -0.01 0.01 0.03 0.00 78 6 0.01 0.06 0.00 -0.02 -0.04 -0.02 -0.02 -0.04 -0.01 79 1 -0.03 0.04 0.02 -0.04 -0.08 -0.03 0.00 0.00 -0.01 80 1 -0.03 0.14 -0.01 0.01 -0.07 -0.08 0.01 -0.10 0.00 81 1 0.10 0.08 -0.01 -0.06 -0.06 0.02 -0.09 -0.05 -0.02 82 6 0.00 0.01 0.04 -0.01 0.10 -0.05 0.03 -0.12 -0.03 83 1 -0.01 0.09 0.02 -0.02 0.08 -0.05 0.03 -0.24 -0.01 84 1 0.02 -0.06 0.00 0.03 0.19 -0.03 -0.02 -0.11 0.00 85 1 -0.01 0.00 0.13 -0.07 0.09 -0.12 0.14 -0.09 -0.10 86 1 0.01 0.04 -0.05 -0.07 0.04 0.02 0.09 -0.06 0.00 87 1 0.01 0.03 0.02 0.01 0.05 0.01 0.00 -0.07 -0.05 46 47 48 A A A Frequencies -- 360.4119 366.9315 373.1188 Red. masses -- 1.4269 2.1955 3.0412 Frc consts -- 0.1092 0.1742 0.2495 IR Inten -- 2.0325 1.5525 12.6637 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.02 0.01 0.02 0.00 0.00 0.01 -0.03 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.02 0.00 -0.01 -0.04 -0.01 -0.01 0.03 0.02 4 8 -0.02 -0.03 -0.03 0.01 0.03 0.01 -0.06 -0.07 0.05 5 7 0.00 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.01 0.02 6 7 0.02 0.01 0.00 0.00 0.02 0.02 -0.01 0.00 0.01 7 6 -0.01 -0.01 0.01 -0.02 -0.05 0.08 -0.02 0.02 0.01 8 6 0.00 -0.01 0.01 -0.05 -0.01 0.07 0.00 0.00 0.01 9 6 -0.01 -0.03 0.00 -0.04 0.02 0.02 -0.01 -0.02 0.00 10 1 -0.01 -0.04 -0.01 -0.04 0.04 -0.05 0.00 -0.03 -0.02 11 6 -0.02 -0.04 -0.01 -0.02 0.02 -0.01 -0.03 -0.03 0.00 12 6 -0.03 -0.04 -0.01 0.01 -0.01 0.00 -0.04 -0.01 0.00 13 1 -0.04 -0.04 -0.02 0.05 0.00 -0.06 -0.06 -0.01 -0.01 14 6 -0.01 -0.02 0.01 -0.01 -0.05 0.06 -0.02 0.02 0.00 15 6 0.00 -0.02 -0.01 0.00 -0.03 -0.08 0.01 0.00 -0.01 16 1 0.00 -0.01 -0.03 0.00 -0.01 -0.22 0.03 0.01 -0.02 17 6 0.01 -0.01 0.01 -0.02 0.00 0.01 0.02 0.00 0.03 18 1 0.00 -0.01 0.02 -0.03 -0.01 0.01 -0.01 0.02 0.03 19 6 0.02 -0.02 -0.01 -0.01 0.00 0.02 0.04 0.01 -0.03 20 1 0.00 -0.01 -0.03 0.01 0.02 0.04 -0.02 0.02 -0.11 21 1 0.05 -0.03 -0.02 -0.04 0.01 0.03 0.13 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-0.02 0.11 -0.03 -0.10 41 6 -0.02 0.02 0.03 -0.01 0.01 -0.04 0.03 -0.03 0.05 42 6 -0.01 0.01 0.02 0.01 0.01 -0.04 -0.05 -0.04 0.09 43 8 -0.01 0.00 0.00 0.03 0.03 0.00 0.05 0.07 -0.03 44 1 -0.01 -0.01 -0.03 -0.03 0.01 0.06 0.05 0.07 -0.04 45 1 -0.03 -0.05 -0.02 0.00 0.06 -0.08 -0.03 -0.04 0.00 46 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.06 -0.06 -0.05 47 6 0.00 0.00 -0.01 -0.02 0.01 0.07 -0.02 0.01 0.12 48 1 0.01 0.00 -0.03 -0.05 0.01 0.15 -0.08 0.02 0.24 49 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 0.04 50 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.01 -0.02 -0.07 51 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.03 52 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 53 1 0.00 0.00 0.01 0.00 -0.02 -0.07 -0.01 -0.04 -0.12 54 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.01 -0.06 55 1 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.04 0.01 -0.05 56 6 0.00 0.00 -0.01 -0.01 0.02 0.04 -0.02 0.03 0.05 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 58 1 0.00 0.00 0.01 0.00 0.00 -0.07 -0.01 0.00 -0.12 59 1 0.00 -0.01 -0.02 -0.02 0.03 0.09 -0.03 0.06 0.14 60 6 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.02 61 6 0.01 0.02 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 62 6 0.03 -0.01 -0.01 0.01 0.00 -0.02 -0.05 0.02 0.06 63 1 0.12 0.01 -0.12 -0.02 -0.01 -0.01 -0.06 0.03 0.11 64 1 0.04 -0.14 0.05 0.04 0.06 -0.01 -0.12 0.03 -0.01 65 1 -0.04 0.07 0.02 0.04 -0.04 -0.07 -0.05 0.03 0.12 66 6 -0.02 0.00 0.01 0.01 -0.05 0.04 -0.03 0.11 -0.07 67 1 0.02 0.11 -0.01 0.06 -0.08 0.01 -0.15 0.09 -0.01 68 1 -0.11 -0.05 -0.03 -0.03 -0.06 0.11 0.11 0.14 -0.18 69 1 0.05 -0.07 0.08 0.04 -0.09 0.05 -0.12 0.21 -0.15 70 6 0.02 0.03 -0.04 -0.04 0.00 0.04 0.06 -0.01 -0.05 71 1 0.45 0.08 -0.26 -0.18 0.00 0.11 -0.02 -0.06 0.00 72 1 -0.03 0.10 0.43 -0.05 0.00 -0.07 0.12 -0.08 -0.21 73 1 -0.36 -0.11 -0.33 0.06 -0.02 0.14 0.17 0.13 -0.01 74 6 0.02 0.03 0.00 0.10 0.06 -0.03 0.00 0.00 -0.01 75 1 0.08 0.03 -0.01 0.16 0.07 0.00 -0.02 -0.01 -0.01 76 1 0.00 0.07 0.00 0.10 0.13 -0.18 0.01 -0.02 -0.03 77 1 0.02 -0.02 0.00 0.21 0.07 0.05 0.02 0.02 0.00 78 6 0.01 0.01 0.01 -0.01 -0.04 0.04 0.00 -0.01 0.00 79 1 -0.01 -0.04 0.00 0.01 -0.13 0.00 0.00 -0.02 -0.01 80 1 -0.01 0.05 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 81 1 0.05 0.02 0.05 0.01 -0.05 0.13 0.01 -0.01 0.01 82 6 -0.02 0.08 -0.01 -0.02 0.04 -0.09 -0.01 0.01 0.00 83 1 -0.06 0.20 -0.05 -0.23 0.27 -0.29 -0.02 0.06 -0.01 84 1 0.06 0.06 -0.06 0.24 -0.10 -0.29 0.02 -0.02 -0.02 85 1 -0.10 0.06 0.08 -0.09 -0.01 0.19 -0.02 0.00 0.05 86 1 -0.01 0.01 0.00 0.09 -0.07 0.01 0.16 -0.12 0.00 87 1 0.00 0.01 0.01 0.01 -0.07 -0.07 0.04 -0.11 -0.16 49 50 51 A A A Frequencies -- 376.8714 382.6451 387.3359 Red. masses -- 1.2688 2.7310 2.7210 Frc consts -- 0.1062 0.2356 0.2405 IR Inten -- 0.7962 5.3805 16.1207 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.05 -0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.02 0.02 0.01 0.05 -0.05 0.00 0.00 0.04 4 8 -0.01 0.00 0.01 -0.03 -0.02 0.04 -0.01 -0.02 0.05 5 7 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.03 6 7 0.01 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 -0.04 7 6 -0.01 -0.02 0.01 0.01 0.05 0.05 0.00 -0.02 -0.07 8 6 -0.01 0.00 -0.01 0.05 0.00 0.06 -0.03 0.00 -0.06 9 6 -0.01 0.00 -0.03 0.05 -0.02 0.02 -0.03 0.01 0.03 10 1 -0.02 0.00 -0.03 0.06 -0.04 -0.01 -0.05 0.01 0.10 11 6 -0.01 0.00 -0.01 0.02 -0.02 -0.03 -0.02 0.01 0.02 12 6 -0.01 -0.02 0.02 -0.02 0.02 0.01 0.01 0.00 -0.04 13 1 0.00 -0.02 0.04 -0.07 0.02 -0.03 0.03 0.00 -0.04 14 6 -0.01 -0.02 0.01 -0.01 0.06 0.07 0.00 -0.03 -0.05 15 6 0.00 -0.02 -0.03 0.01 0.06 -0.04 -0.01 -0.05 0.10 16 1 0.00 -0.01 -0.07 0.04 0.08 -0.12 -0.02 -0.08 0.27 17 6 0.00 -0.01 0.00 0.03 -0.02 0.01 -0.02 0.02 -0.07 18 1 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.02 0.02 -0.08 19 6 0.00 -0.01 0.01 0.00 -0.04 0.01 -0.02 0.05 0.01 20 1 0.01 0.00 0.02 0.00 -0.06 0.01 0.03 0.03 0.08 21 1 -0.01 -0.01 0.01 -0.01 -0.06 0.01 -0.08 0.13 0.04 22 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.02 0.03 0.01 23 1 0.00 0.02 -0.01 -0.05 0.05 0.00 0.03 0.01 0.00 24 1 -0.01 -0.01 -0.02 -0.06 -0.02 -0.06 0.05 0.04 0.02 25 6 0.02 0.01 0.00 -0.01 0.02 0.02 0.01 -0.01 0.00 26 1 0.01 0.01 0.03 -0.02 0.03 0.06 0.03 -0.03 0.00 27 1 0.04 0.03 0.00 0.02 0.05 0.01 0.01 0.00 0.00 28 6 0.01 0.01 -0.01 0.03 0.01 -0.03 -0.04 -0.02 0.01 29 1 -0.01 0.00 -0.03 0.00 0.03 -0.09 0.01 -0.02 0.09 30 1 0.04 0.01 -0.02 0.11 0.00 -0.05 -0.14 -0.02 0.04 31 6 0.00 0.01 0.01 0.03 -0.01 0.01 -0.03 0.00 -0.07 32 1 0.00 0.00 0.01 0.03 -0.03 0.02 0.01 -0.02 -0.08 33 6 0.00 0.01 0.01 -0.03 -0.02 0.07 -0.04 0.00 0.06 34 1 0.00 0.01 0.04 -0.06 -0.01 0.21 -0.08 0.03 0.22 35 6 0.00 0.00 -0.03 -0.03 -0.06 -0.07 -0.02 -0.04 -0.06 36 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 -0.03 -0.03 -0.02 37 1 -0.01 0.01 0.01 -0.06 0.03 0.00 -0.04 -0.03 0.00 38 6 -0.01 0.01 0.01 0.01 0.02 0.04 -0.03 -0.02 0.03 39 6 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.01 -0.03 0.01 40 1 -0.01 0.01 0.00 0.05 0.01 0.04 0.00 -0.02 0.05 41 6 0.00 0.00 -0.02 0.03 -0.04 -0.05 0.01 -0.03 -0.05 42 6 0.00 0.00 -0.02 -0.02 -0.06 -0.07 0.00 -0.05 -0.05 43 8 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 44 1 -0.02 0.02 0.05 0.01 0.07 0.12 -0.03 0.02 0.10 45 1 -0.01 0.00 -0.02 0.01 -0.05 -0.11 -0.02 0.03 0.08 46 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 47 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 48 1 -0.02 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 0.02 49 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 51 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 53 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.05 54 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 55 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 56 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 57 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 58 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.05 59 1 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.04 60 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 0.01 0.00 -0.02 61 6 -0.01 0.01 0.00 0.04 -0.01 0.02 -0.03 0.01 -0.03 62 6 0.01 0.02 -0.01 -0.03 0.14 0.00 -0.01 0.10 -0.01 63 1 0.03 0.04 -0.01 0.11 0.23 0.10 0.08 0.17 0.05 64 1 0.01 0.01 -0.01 -0.12 0.09 -0.06 -0.06 0.08 -0.05 65 1 -0.02 0.05 -0.03 -0.15 0.27 -0.01 -0.10 0.19 -0.04 66 6 0.00 -0.03 0.01 -0.01 -0.05 -0.04 0.00 -0.03 -0.02 67 1 0.02 -0.03 0.00 -0.05 -0.03 -0.02 0.00 -0.05 -0.01 68 1 -0.03 -0.03 0.04 -0.07 -0.08 -0.05 -0.01 -0.03 0.01 69 1 0.03 -0.05 0.01 0.03 -0.10 -0.09 0.02 -0.05 -0.05 70 6 0.00 0.01 0.03 0.05 0.03 0.09 0.07 0.05 0.07 71 1 0.01 0.05 0.02 0.14 0.20 0.05 0.15 0.20 0.03 72 1 0.00 0.02 0.06 0.06 0.03 0.30 0.10 0.02 0.24 73 1 -0.01 -0.02 0.03 -0.02 -0.09 0.09 0.02 -0.02 0.06 74 6 0.02 0.03 -0.01 -0.03 0.00 0.06 -0.01 -0.03 -0.06 75 1 0.15 0.05 -0.05 -0.06 -0.01 0.11 -0.05 -0.03 -0.10 76 1 -0.03 0.14 0.02 -0.03 -0.03 0.11 0.01 -0.06 -0.07 77 1 -0.01 -0.07 -0.01 -0.08 0.06 0.00 0.02 -0.04 -0.03 78 6 0.02 -0.02 0.03 -0.09 -0.05 -0.08 0.09 0.06 0.04 79 1 0.10 0.03 0.01 -0.22 -0.06 -0.01 0.17 0.03 -0.02 80 1 0.05 -0.08 0.09 -0.05 -0.09 -0.24 0.03 0.14 0.17 81 1 -0.04 -0.02 0.02 -0.16 -0.06 -0.09 0.20 0.07 0.06 82 6 -0.02 0.03 0.01 0.06 -0.02 -0.05 -0.04 -0.01 0.07 83 1 0.20 -0.36 0.25 -0.02 -0.04 -0.12 -0.03 0.20 0.05 84 1 -0.29 0.39 0.29 0.14 -0.04 -0.10 -0.04 -0.18 0.00 85 1 0.01 0.10 -0.52 0.10 -0.02 -0.03 -0.08 -0.04 0.32 86 1 0.03 -0.03 0.01 -0.01 0.00 0.00 0.02 -0.05 0.04 87 1 0.01 -0.03 -0.05 0.00 0.00 0.00 0.02 -0.04 -0.07 52 53 54 A A A Frequencies -- 396.9523 402.5807 413.2507 Red. masses -- 3.4185 3.4125 3.3253 Frc consts -- 0.3174 0.3259 0.3346 IR Inten -- 16.9243 7.5640 5.8964 Atom AN X Y Z X Y Z X Y Z 1 25 0.04 -0.08 0.01 0.06 0.05 -0.02 -0.05 0.04 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.03 -0.03 0.02 0.02 -0.03 -0.01 -0.03 -0.01 4 8 0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 -0.03 5 7 -0.01 -0.03 0.17 0.00 -0.01 0.11 0.00 0.01 0.09 6 7 0.01 -0.02 -0.09 -0.01 -0.01 -0.12 0.01 -0.01 -0.05 7 6 0.00 0.05 0.03 0.01 -0.02 0.02 -0.01 -0.02 0.02 8 6 0.03 0.02 0.01 -0.02 -0.02 0.04 -0.01 -0.01 0.00 9 6 0.02 0.00 -0.02 0.00 0.00 -0.05 -0.01 -0.01 0.00 10 1 0.04 -0.01 -0.05 0.00 0.01 -0.13 -0.01 0.00 -0.02 11 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 12 6 -0.04 0.03 0.01 0.00 -0.02 0.04 0.02 -0.02 -0.01 13 1 -0.07 0.03 0.01 0.01 -0.02 0.09 0.02 -0.02 -0.02 14 6 -0.02 0.06 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 15 6 0.00 0.05 -0.05 0.00 -0.02 -0.07 0.00 0.02 -0.03 16 1 0.04 0.10 -0.28 -0.01 0.01 -0.22 -0.02 0.03 -0.16 17 6 -0.02 0.03 -0.03 -0.03 0.03 0.05 0.04 0.00 -0.02 18 1 0.09 0.10 -0.05 -0.01 0.09 0.05 0.11 0.02 -0.04 19 6 0.04 0.09 -0.04 -0.01 0.04 -0.03 0.01 -0.02 -0.01 20 1 0.00 0.09 -0.09 -0.05 0.08 -0.10 0.00 -0.05 0.00 21 1 0.12 0.14 -0.06 0.07 0.01 -0.06 0.01 -0.01 -0.01 22 6 0.06 0.06 0.05 0.02 0.01 0.02 -0.01 -0.02 0.01 23 1 0.10 -0.03 0.04 0.02 -0.05 0.01 -0.01 -0.03 0.01 24 1 0.09 0.09 0.13 0.06 0.03 0.05 -0.01 -0.01 0.03 25 6 -0.02 0.00 -0.03 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 26 1 0.04 -0.05 -0.13 0.01 -0.04 -0.05 -0.02 0.00 -0.03 27 1 -0.10 -0.05 -0.02 -0.04 -0.04 0.00 -0.04 -0.04 0.00 28 6 -0.13 0.00 0.07 -0.05 -0.03 0.01 0.00 0.00 0.02 29 1 0.01 -0.03 0.27 -0.05 -0.07 0.04 0.06 0.02 0.09 30 1 -0.37 0.02 0.14 -0.08 -0.02 0.02 -0.09 0.00 0.05 31 6 -0.08 -0.01 -0.08 -0.06 0.02 0.00 0.02 -0.01 -0.06 32 1 -0.06 0.00 -0.08 -0.10 0.08 0.02 0.04 0.00 -0.06 33 6 0.00 0.05 0.00 -0.07 -0.02 0.03 -0.02 0.01 0.02 34 1 -0.04 0.08 0.07 -0.12 0.01 0.21 -0.04 0.02 0.07 35 6 0.02 0.04 0.01 -0.03 -0.04 -0.04 0.01 0.00 0.01 36 6 0.01 -0.01 0.00 -0.04 -0.04 0.02 0.01 -0.01 0.01 37 1 0.05 -0.05 0.00 -0.04 -0.02 0.07 0.01 -0.02 0.02 38 6 -0.03 -0.03 -0.01 -0.01 -0.04 0.01 0.01 -0.02 -0.01 39 6 -0.04 -0.02 0.01 0.01 -0.06 -0.01 0.00 -0.01 0.02 40 1 -0.05 -0.01 0.03 0.02 -0.06 -0.01 -0.02 0.00 0.04 41 6 -0.02 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.01 0.00 42 6 0.03 0.02 0.00 -0.01 -0.05 -0.01 0.00 0.00 -0.03 43 8 0.01 0.03 -0.01 -0.07 -0.09 0.01 0.05 -0.05 0.02 44 1 -0.04 -0.06 -0.02 -0.01 -0.01 0.02 0.01 -0.03 -0.02 45 1 -0.03 -0.04 0.00 0.00 0.01 0.01 0.01 0.00 0.00 46 6 0.03 -0.01 -0.03 -0.05 0.03 0.03 0.02 0.00 -0.03 47 6 0.00 0.01 0.02 -0.02 0.00 -0.03 0.02 -0.01 -0.03 48 1 0.00 0.00 0.04 -0.01 0.00 -0.06 0.01 -0.02 0.03 49 6 -0.01 0.00 0.02 0.01 0.01 -0.03 0.01 -0.01 -0.02 50 6 -0.01 -0.01 -0.02 0.02 0.02 0.05 0.01 -0.03 -0.18 51 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.04 0.19 52 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 0.05 0.19 53 1 0.00 -0.02 -0.05 0.01 0.04 0.11 0.03 -0.07 -0.39 54 6 0.00 0.00 -0.03 0.01 -0.01 0.05 0.02 -0.03 -0.16 55 1 -0.02 0.00 0.00 0.04 -0.02 -0.03 -0.06 0.08 0.45 56 6 -0.01 0.01 0.02 0.02 -0.03 -0.02 -0.01 0.01 -0.02 57 1 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.09 0.40 58 1 0.00 0.00 -0.06 0.00 0.00 0.11 0.04 -0.07 -0.34 59 1 -0.01 0.02 0.04 0.02 -0.04 -0.06 -0.01 0.00 -0.05 60 6 -0.04 0.04 -0.02 0.03 -0.04 0.06 0.02 -0.02 0.01 61 6 0.04 0.01 0.01 -0.05 -0.01 0.04 0.00 0.00 -0.02 62 6 0.02 -0.05 -0.06 0.02 0.05 0.08 0.01 0.02 0.03 63 1 -0.01 -0.09 -0.16 0.08 0.10 0.14 0.01 0.04 0.08 64 1 0.09 -0.08 0.02 -0.02 0.05 0.04 -0.01 0.05 0.00 65 1 0.05 -0.09 -0.06 -0.04 0.12 0.06 0.00 0.02 0.01 66 6 0.01 -0.03 0.06 -0.04 0.08 -0.05 0.00 0.01 -0.02 67 1 0.11 -0.08 0.01 -0.16 0.16 0.02 -0.04 0.04 0.00 68 1 -0.04 -0.03 0.17 0.05 0.09 -0.22 0.02 0.01 -0.08 69 1 0.04 -0.06 0.10 -0.10 0.15 -0.09 -0.01 0.02 -0.03 70 6 -0.01 0.07 -0.01 0.09 -0.05 -0.04 0.01 -0.04 0.00 71 1 0.01 0.09 -0.02 0.18 -0.10 -0.08 0.03 -0.06 0.00 72 1 0.00 0.05 0.03 0.13 -0.09 -0.02 0.00 -0.03 0.01 73 1 -0.03 0.06 -0.02 0.05 0.05 -0.13 0.00 -0.04 -0.01 74 6 -0.04 -0.03 0.03 0.07 0.03 -0.01 -0.01 0.01 -0.02 75 1 -0.08 -0.03 0.03 0.16 0.04 0.00 0.00 0.01 -0.01 76 1 -0.04 -0.07 0.12 0.06 0.12 -0.14 -0.01 0.02 -0.01 77 1 -0.10 -0.01 -0.01 0.17 0.00 0.07 -0.01 0.02 -0.02 78 6 -0.05 -0.04 -0.05 -0.03 0.01 0.06 0.03 0.01 0.00 79 1 -0.11 -0.01 0.00 -0.02 -0.01 0.05 0.06 0.00 -0.02 80 1 -0.01 -0.10 -0.13 -0.04 0.03 0.09 0.02 0.03 0.03 81 1 -0.13 -0.05 -0.06 0.00 0.01 0.08 0.05 0.01 0.01 82 6 0.06 -0.02 -0.01 -0.05 0.00 -0.07 -0.02 0.01 0.02 83 1 0.06 -0.10 0.00 -0.09 -0.11 -0.09 0.03 0.04 0.05 84 1 0.03 -0.01 0.01 0.00 0.11 -0.05 -0.05 0.01 0.04 85 1 0.11 -0.01 -0.06 -0.03 0.01 -0.20 -0.04 0.01 0.03 86 1 0.05 -0.03 -0.01 -0.08 0.08 -0.03 0.00 0.02 -0.06 87 1 0.03 -0.02 -0.07 -0.06 0.07 0.13 0.01 0.01 0.02 55 56 57 A A A Frequencies -- 418.2763 424.4305 431.5936 Red. masses -- 3.7238 2.8035 3.3228 Frc consts -- 0.3839 0.2975 0.3647 IR Inten -- 13.3495 1.6893 1.1010 Atom AN X Y Z X Y Z X Y Z 1 25 0.07 -0.05 0.00 0.02 -0.01 0.00 0.06 0.00 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.04 0.02 0.00 -0.01 -0.05 0.01 0.01 -0.04 4 8 -0.01 -0.04 0.05 0.01 0.02 0.03 -0.02 -0.02 -0.03 5 7 -0.01 -0.01 -0.14 -0.01 -0.01 -0.02 0.00 -0.02 0.01 6 7 -0.01 0.01 0.04 0.01 0.02 0.00 -0.01 0.01 0.02 7 6 0.02 0.03 -0.06 -0.01 0.00 0.08 0.00 -0.01 0.08 8 6 0.02 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 9 6 0.02 0.02 -0.02 0.00 0.00 0.07 -0.01 0.00 0.05 10 1 0.02 0.00 0.02 0.00 0.00 0.07 0.00 0.01 0.01 11 6 -0.01 0.02 -0.01 -0.01 0.02 -0.03 -0.01 0.02 -0.02 12 6 -0.02 0.03 0.02 -0.01 0.02 -0.03 -0.01 0.01 -0.01 13 1 -0.02 0.02 0.10 0.01 0.03 -0.17 0.01 0.02 -0.12 14 6 -0.01 0.02 -0.06 -0.02 0.00 0.13 -0.02 -0.01 0.10 15 6 -0.01 -0.02 0.06 0.00 0.01 -0.05 0.00 -0.01 -0.07 16 1 0.01 -0.06 0.30 0.02 0.03 -0.20 0.02 0.02 -0.23 17 6 -0.06 0.00 0.03 -0.03 0.00 0.01 -0.04 0.02 0.05 18 1 -0.16 -0.03 0.06 -0.07 -0.01 0.02 -0.09 0.03 0.07 19 6 -0.03 0.02 0.01 -0.02 0.00 0.01 -0.01 0.02 0.00 20 1 -0.01 0.07 0.01 0.00 0.01 0.04 -0.03 0.07 -0.04 21 1 -0.03 0.01 0.01 -0.06 0.00 0.02 0.03 0.00 -0.02 22 6 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.01 0.01 0.00 23 1 0.00 0.03 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 24 1 0.02 0.00 -0.03 0.00 -0.02 -0.02 0.02 0.01 -0.01 25 6 0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 26 1 0.03 -0.01 0.05 0.01 0.00 0.05 0.01 -0.01 -0.01 27 1 0.06 0.04 0.00 0.06 0.03 0.00 0.00 -0.01 0.00 28 6 0.01 -0.01 -0.03 0.02 0.00 -0.02 0.00 -0.01 0.00 29 1 -0.08 -0.04 -0.13 -0.02 -0.02 -0.07 -0.06 -0.03 -0.07 30 1 0.13 -0.01 -0.07 0.09 0.00 -0.04 0.07 -0.01 -0.03 31 6 -0.03 0.02 0.08 0.00 0.02 0.04 -0.03 0.02 0.06 32 1 -0.06 0.01 0.08 -0.01 0.02 0.04 -0.06 0.04 0.07 33 6 0.01 0.00 -0.02 -0.01 0.02 0.03 0.02 -0.02 -0.07 34 1 0.02 -0.01 -0.02 -0.05 0.04 0.17 0.08 -0.07 -0.26 35 6 -0.01 -0.01 -0.05 0.01 -0.02 -0.11 -0.03 0.03 0.12 36 6 -0.02 0.02 0.01 -0.02 0.02 0.02 -0.01 -0.01 -0.02 37 1 -0.03 0.04 0.05 -0.03 0.05 0.15 0.01 -0.05 -0.16 38 6 -0.01 0.03 0.01 -0.02 0.01 0.02 0.00 -0.01 -0.02 39 6 0.01 0.00 -0.04 0.00 -0.01 -0.07 -0.01 0.01 0.06 40 1 0.03 -0.01 -0.08 0.00 -0.01 -0.08 -0.01 0.00 0.01 41 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.03 42 6 0.00 -0.01 0.01 0.01 -0.02 -0.07 -0.02 0.02 0.12 43 8 -0.12 0.05 -0.02 -0.02 0.01 0.00 -0.08 -0.04 -0.02 44 1 -0.02 0.04 0.05 -0.03 0.04 0.12 0.01 -0.04 -0.14 45 1 -0.02 -0.01 0.03 0.00 0.02 -0.14 0.00 0.02 -0.12 46 6 -0.09 0.01 0.03 -0.01 0.00 0.00 -0.08 0.03 0.02 47 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.06 0.00 -0.01 48 1 -0.08 0.01 -0.03 -0.01 0.00 0.01 -0.10 0.01 0.02 49 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.02 0.02 -0.03 50 6 0.05 0.01 -0.09 0.01 0.00 0.01 0.04 0.02 -0.01 51 6 0.03 0.01 0.13 0.00 0.00 0.00 0.03 -0.01 0.04 52 6 0.00 0.03 0.13 0.00 0.00 0.00 0.01 0.01 0.04 53 1 0.06 -0.01 -0.22 0.01 0.00 0.01 0.04 0.03 -0.01 54 6 0.04 -0.06 -0.07 0.00 -0.01 0.00 0.02 -0.04 0.01 55 1 0.05 0.02 0.32 0.01 -0.01 0.00 0.07 -0.01 0.10 56 6 0.02 -0.05 -0.02 0.00 -0.01 0.00 0.02 -0.05 -0.02 57 1 -0.05 0.08 0.26 0.00 0.00 0.00 -0.03 0.03 0.07 58 1 0.05 -0.09 -0.16 0.00 -0.01 0.00 0.02 -0.04 0.02 59 1 0.01 -0.07 -0.07 0.00 -0.01 0.00 0.02 -0.06 -0.05 60 6 -0.04 0.04 0.02 -0.02 0.01 0.09 0.02 -0.03 -0.10 61 6 0.00 -0.01 0.06 0.03 0.02 -0.10 0.00 0.01 -0.08 62 6 0.02 -0.05 -0.01 0.08 -0.04 0.06 -0.07 0.04 -0.07 63 1 -0.02 -0.09 -0.10 0.07 -0.07 -0.02 -0.06 0.07 0.04 64 1 0.10 -0.05 0.05 0.17 -0.04 0.14 -0.17 0.05 -0.15 65 1 0.07 -0.10 -0.02 0.11 -0.07 0.00 -0.11 0.08 -0.02 66 6 -0.03 0.02 0.05 -0.07 0.05 0.05 0.10 -0.04 -0.05 67 1 0.00 0.00 0.03 -0.14 0.09 0.08 0.17 -0.08 -0.09 68 1 -0.04 0.02 0.08 -0.05 0.05 -0.03 0.11 -0.02 0.02 69 1 -0.02 0.01 0.06 -0.09 0.07 0.02 0.08 -0.01 -0.01 70 6 -0.01 0.04 -0.04 0.01 -0.02 -0.08 0.00 0.00 0.08 71 1 -0.01 -0.02 -0.05 0.05 -0.20 -0.12 -0.06 0.19 0.12 72 1 0.01 0.01 -0.11 0.02 -0.04 -0.19 -0.01 0.02 0.17 73 1 0.00 0.12 -0.07 -0.02 0.14 -0.19 0.05 -0.15 0.19 74 6 0.04 -0.03 0.05 -0.10 0.01 -0.05 -0.06 0.03 -0.06 75 1 0.05 -0.02 0.02 -0.16 0.00 -0.01 -0.08 0.02 -0.02 76 1 0.05 -0.02 0.00 -0.10 -0.05 0.07 -0.06 0.00 0.00 77 1 0.08 -0.04 0.08 -0.20 0.07 -0.14 -0.11 0.06 -0.10 78 6 -0.08 -0.01 0.02 0.09 -0.02 -0.07 0.08 -0.02 -0.03 79 1 -0.15 0.01 0.07 0.15 -0.04 -0.11 0.16 -0.03 -0.09 80 1 -0.06 -0.02 -0.06 0.09 -0.03 -0.02 0.07 -0.02 0.04 81 1 -0.11 -0.01 -0.01 0.08 -0.03 -0.02 0.08 -0.02 0.01 82 6 0.02 -0.02 -0.06 0.02 -0.01 0.09 -0.01 -0.01 0.06 83 1 -0.09 -0.09 -0.15 0.15 0.10 0.19 0.09 0.06 0.14 84 1 0.13 0.03 -0.11 -0.13 -0.14 0.13 -0.13 -0.10 0.09 85 1 0.06 0.00 -0.12 0.01 -0.03 0.23 -0.02 -0.02 0.14 86 1 -0.14 0.04 0.01 -0.01 0.00 0.01 -0.11 0.07 -0.05 87 1 -0.05 0.04 0.04 -0.01 0.00 0.00 -0.08 0.06 0.10 58 59 60 A A A Frequencies -- 456.1594 468.9947 480.0166 Red. masses -- 3.4802 3.4108 4.1214 Frc consts -- 0.4267 0.4420 0.5595 IR Inten -- 0.5754 19.0187 22.0493 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.01 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 0.09 -0.03 0.05 -0.01 -0.02 0.04 0.03 -0.03 4 8 -0.02 -0.02 0.04 -0.01 0.00 0.00 0.02 -0.04 0.03 5 7 0.06 0.06 0.05 -0.07 0.01 -0.13 -0.02 0.02 -0.03 6 7 -0.02 -0.08 0.06 0.01 -0.06 -0.03 0.00 0.02 -0.11 7 6 0.01 0.04 0.01 0.04 -0.02 0.01 0.03 0.01 0.00 8 6 0.02 -0.02 0.00 0.03 -0.01 0.02 0.04 0.00 0.01 9 6 0.02 -0.07 0.01 0.05 0.02 0.03 0.05 0.00 0.02 10 1 0.04 -0.09 0.01 0.05 0.02 0.04 0.06 -0.02 0.03 11 6 0.03 -0.09 -0.02 0.03 0.02 -0.02 0.03 -0.01 -0.02 12 6 0.00 -0.04 0.00 0.03 0.01 0.01 0.00 0.01 0.01 13 1 -0.08 -0.05 -0.03 0.06 0.01 -0.01 -0.01 0.01 0.00 14 6 0.03 0.04 0.04 0.00 -0.02 0.03 0.00 0.01 0.03 15 6 0.06 0.06 -0.01 -0.05 0.03 -0.01 -0.02 0.04 -0.01 16 1 0.05 0.07 -0.09 -0.05 0.01 0.08 -0.02 0.03 -0.01 17 6 0.08 0.06 -0.03 0.01 -0.14 0.09 -0.06 0.02 0.07 18 1 0.12 0.09 -0.04 -0.06 -0.28 0.09 -0.13 0.02 0.08 19 6 0.02 0.05 -0.01 0.21 -0.11 0.00 -0.06 0.00 0.00 20 1 -0.04 -0.05 -0.04 0.02 -0.05 -0.27 -0.04 0.07 -0.01 21 1 0.07 0.07 -0.03 0.45 -0.25 -0.11 -0.06 -0.04 0.00 22 6 -0.05 0.10 0.05 0.05 0.08 0.02 -0.01 -0.06 -0.02 23 1 -0.12 0.24 0.06 0.08 0.21 0.01 0.00 -0.12 -0.02 24 1 -0.02 0.07 -0.14 -0.15 0.00 -0.07 0.03 -0.03 0.04 25 6 -0.10 -0.06 0.06 -0.01 0.10 -0.03 0.02 -0.01 -0.01 26 1 -0.06 -0.05 -0.11 0.09 -0.02 -0.01 -0.02 0.03 0.03 27 1 -0.22 -0.13 0.08 -0.02 0.17 -0.02 0.06 -0.02 -0.02 28 6 0.02 -0.06 -0.02 -0.18 0.04 0.00 0.05 0.01 0.00 29 1 0.00 0.06 -0.11 -0.12 -0.01 0.11 -0.03 -0.04 -0.09 30 1 0.10 -0.12 -0.05 -0.27 0.08 0.03 0.15 0.03 -0.03 31 6 0.05 -0.08 -0.02 -0.09 -0.07 0.02 -0.01 0.07 0.07 32 1 0.07 -0.13 -0.02 -0.20 -0.07 0.05 -0.04 0.15 0.08 33 6 -0.01 -0.07 0.04 0.00 -0.02 0.01 -0.04 0.01 -0.02 34 1 -0.02 -0.06 0.03 -0.03 0.01 0.05 -0.06 0.03 0.07 35 6 0.01 -0.05 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 36 6 0.03 0.03 -0.01 0.01 0.01 0.00 0.00 -0.02 0.01 37 1 -0.02 0.08 -0.01 -0.01 0.02 0.00 0.01 -0.03 -0.01 38 6 0.06 0.05 0.01 0.01 0.01 0.00 0.02 -0.03 0.00 39 6 0.05 0.04 -0.02 0.00 0.02 0.00 0.03 -0.05 0.03 40 1 0.06 0.05 -0.01 0.00 0.02 0.02 0.05 -0.05 0.00 41 6 0.02 0.00 -0.02 0.00 0.00 -0.01 0.03 -0.02 0.04 42 6 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.02 0.05 43 8 -0.02 -0.03 -0.02 0.02 0.03 0.03 -0.09 -0.02 0.00 44 1 0.05 0.06 0.06 0.01 0.01 0.00 0.03 -0.01 -0.04 45 1 0.02 -0.10 -0.05 0.04 0.02 -0.06 0.02 -0.03 -0.06 46 6 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.17 -0.06 0.15 47 6 -0.02 0.00 0.01 0.00 0.01 -0.01 0.21 -0.04 -0.04 48 1 -0.04 0.00 0.04 0.00 0.01 -0.03 0.37 -0.08 -0.27 49 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.10 -0.02 50 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.11 -0.06 -0.02 51 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.04 0.00 52 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.07 0.01 0.01 53 1 0.01 0.02 0.01 0.00 -0.01 0.00 -0.11 -0.03 -0.04 54 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.11 -0.02 55 1 0.02 -0.01 0.01 -0.01 0.00 0.02 -0.19 0.10 0.04 56 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.07 0.13 -0.05 57 1 -0.01 0.01 0.01 0.00 0.00 0.02 0.04 -0.03 0.08 58 1 0.00 -0.01 0.02 0.00 0.01 0.00 -0.02 0.09 0.01 59 1 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.14 -0.07 60 6 -0.04 0.06 -0.01 0.00 0.01 0.00 -0.02 0.03 -0.03 61 6 -0.10 -0.03 -0.03 -0.03 -0.01 -0.02 -0.04 -0.01 -0.02 62 6 0.00 -0.05 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.04 63 1 -0.07 -0.10 -0.13 -0.01 -0.01 -0.01 -0.07 -0.05 -0.08 64 1 0.06 -0.06 0.02 0.01 0.00 0.00 -0.02 -0.03 -0.03 65 1 0.06 -0.11 -0.02 0.01 -0.01 0.00 0.01 -0.06 0.00 66 6 -0.02 -0.02 0.06 0.00 0.00 0.01 0.01 -0.01 0.01 67 1 0.03 -0.07 0.03 0.00 -0.01 0.00 0.06 -0.05 -0.02 68 1 -0.09 -0.02 0.16 -0.01 0.00 0.02 -0.02 -0.01 0.08 69 1 0.02 -0.07 0.05 0.00 -0.01 0.01 0.03 -0.03 0.03 70 6 -0.04 0.08 -0.03 -0.01 0.01 0.00 -0.01 0.06 0.00 71 1 -0.05 0.07 -0.02 -0.01 0.00 0.00 -0.01 0.11 0.00 72 1 -0.03 0.06 -0.05 -0.01 0.01 0.00 0.01 0.04 0.02 73 1 -0.03 0.11 -0.03 -0.01 0.01 0.00 0.01 0.05 0.02 74 6 0.00 0.05 -0.06 -0.01 0.03 -0.03 0.00 0.02 -0.03 75 1 0.10 0.06 -0.02 0.03 0.03 0.00 0.03 0.03 -0.01 76 1 -0.01 0.15 -0.19 -0.01 0.06 -0.07 -0.01 0.07 -0.08 77 1 0.08 0.05 0.00 0.01 0.03 -0.02 0.03 0.03 -0.01 78 6 0.02 0.04 0.07 0.02 0.01 0.01 0.01 0.02 0.03 79 1 0.15 0.05 0.01 0.07 0.01 -0.01 0.07 0.02 0.00 80 1 -0.03 0.11 0.25 0.00 0.04 0.08 -0.01 0.04 0.11 81 1 0.13 0.06 0.06 0.06 0.02 0.02 0.05 0.02 0.02 82 6 -0.13 -0.06 -0.01 -0.04 -0.04 0.00 -0.05 -0.04 -0.01 83 1 -0.11 -0.06 0.01 -0.03 -0.03 0.01 -0.05 -0.05 0.00 84 1 -0.16 -0.09 -0.01 -0.06 -0.07 0.00 -0.07 -0.07 -0.01 85 1 -0.10 -0.05 0.01 -0.02 -0.04 0.03 -0.02 -0.04 0.01 86 1 -0.02 0.03 -0.05 -0.01 -0.03 0.06 0.18 -0.11 0.23 87 1 -0.02 0.03 0.03 -0.01 -0.02 -0.01 0.18 -0.10 0.03 61 62 63 A A A Frequencies -- 483.4743 489.4035 501.9731 Red. masses -- 3.4194 4.4670 3.2687 Frc consts -- 0.4709 0.6304 0.4853 IR Inten -- 75.7923 16.3157 33.3551 Atom AN X Y Z X Y Z X Y Z 1 25 0.05 0.03 -0.01 0.02 -0.07 -0.01 0.00 0.04 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.07 -0.07 0.03 0.02 0.05 0.00 -0.01 0.07 0.01 4 8 0.00 0.04 -0.01 -0.05 0.04 -0.06 -0.04 0.00 0.01 5 7 0.04 0.01 -0.03 0.02 -0.04 0.01 0.02 -0.09 0.07 6 7 0.00 -0.07 -0.01 0.05 0.01 0.18 -0.04 0.00 0.13 7 6 -0.05 -0.04 0.02 0.01 0.04 -0.01 -0.04 -0.02 0.00 8 6 -0.09 0.01 0.00 0.04 0.00 0.00 -0.01 -0.04 0.00 9 6 -0.10 0.02 -0.02 0.04 -0.03 0.01 0.01 0.01 -0.01 10 1 -0.12 0.04 -0.05 0.05 -0.05 0.02 -0.01 0.05 -0.03 11 6 -0.06 0.04 0.01 0.02 -0.04 -0.01 0.02 0.02 0.02 12 6 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.03 0.00 13 1 0.03 -0.01 -0.01 -0.06 0.00 0.01 0.03 0.03 -0.01 14 6 -0.01 -0.04 -0.03 0.00 0.04 0.01 -0.02 -0.03 -0.01 15 6 0.02 -0.06 0.00 0.03 0.00 0.00 0.02 -0.10 -0.01 16 1 0.00 -0.07 0.06 0.07 0.02 -0.02 0.05 -0.08 -0.08 17 6 0.05 0.02 0.02 0.01 -0.01 -0.05 0.00 -0.03 -0.07 18 1 0.02 0.01 0.03 0.04 0.01 -0.06 0.07 0.01 -0.09 19 6 0.06 0.05 -0.01 0.02 0.02 0.00 0.00 -0.01 0.01 20 1 -0.07 0.00 -0.16 0.03 -0.01 0.03 0.10 -0.03 0.14 21 1 0.23 0.02 -0.07 0.01 0.08 0.01 -0.14 0.07 0.07 22 6 -0.02 0.14 0.06 0.01 0.05 0.01 0.04 -0.03 -0.02 23 1 -0.09 0.35 0.07 0.00 0.10 0.02 0.11 -0.17 -0.04 24 1 -0.02 0.08 -0.20 0.01 0.03 -0.04 0.00 0.00 0.16 25 6 -0.09 -0.06 0.06 -0.01 -0.01 0.02 0.06 0.09 -0.05 26 1 -0.03 -0.07 -0.17 0.03 -0.07 0.01 0.07 0.02 0.14 27 1 -0.25 -0.15 0.08 -0.02 0.01 0.02 0.18 0.20 -0.06 28 6 0.00 -0.06 -0.02 -0.07 -0.03 -0.01 -0.07 0.06 0.01 29 1 -0.07 0.03 -0.15 -0.03 -0.01 0.03 0.05 0.00 0.19 30 1 0.13 -0.12 -0.07 -0.12 -0.05 0.01 -0.26 0.10 0.07 31 6 0.02 -0.07 0.02 -0.01 -0.06 -0.02 -0.02 -0.02 -0.05 32 1 0.00 -0.07 0.03 0.02 -0.19 -0.04 0.04 -0.13 -0.07 33 6 -0.02 -0.06 0.02 0.14 0.07 -0.01 -0.01 -0.05 0.03 34 1 -0.03 -0.05 0.04 0.19 0.03 -0.17 0.02 -0.07 -0.05 35 6 0.00 -0.04 0.00 0.02 0.06 -0.01 -0.01 -0.06 -0.02 36 6 0.01 0.03 0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.02 37 1 -0.02 0.06 -0.01 0.02 -0.01 0.01 -0.03 0.03 -0.04 38 6 0.01 0.04 -0.01 -0.09 0.02 -0.01 0.06 0.01 0.05 39 6 0.00 0.05 -0.01 -0.12 0.08 -0.04 0.06 0.00 -0.03 40 1 0.01 0.05 -0.01 -0.17 0.07 -0.03 0.07 -0.01 -0.07 41 6 -0.02 0.00 0.01 -0.08 0.07 -0.05 0.03 0.00 0.00 42 6 -0.02 -0.01 0.00 -0.03 0.08 -0.06 -0.03 -0.02 0.02 43 8 -0.04 -0.01 0.00 -0.08 0.00 -0.02 -0.02 -0.02 -0.02 44 1 0.01 0.02 -0.01 -0.12 -0.04 0.02 0.06 0.05 0.09 45 1 -0.04 0.09 0.04 0.00 -0.07 -0.02 0.01 0.01 0.03 46 6 0.06 -0.02 0.07 0.05 -0.03 0.10 0.03 -0.03 0.04 47 6 0.07 -0.02 -0.01 0.07 -0.03 0.00 0.00 -0.04 0.06 48 1 0.13 -0.04 -0.07 0.12 -0.05 -0.06 -0.05 -0.05 0.27 49 6 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.04 -0.05 -0.15 50 6 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 51 6 -0.02 0.02 0.00 -0.01 0.02 0.00 0.01 0.02 -0.02 52 6 -0.03 0.01 0.02 -0.03 0.01 0.01 -0.03 0.02 0.07 53 1 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.06 0.14 54 6 -0.01 0.04 0.01 -0.01 0.04 0.00 -0.01 0.04 0.07 55 1 -0.07 0.04 0.03 -0.07 0.05 0.03 -0.04 0.05 0.09 56 6 -0.03 0.05 -0.04 -0.03 0.05 -0.04 -0.02 0.01 -0.11 57 1 0.01 0.00 0.06 0.01 0.00 0.06 -0.03 0.05 0.22 58 1 -0.01 0.04 0.04 -0.01 0.03 0.04 -0.03 0.05 0.25 59 1 -0.02 0.05 -0.06 -0.03 0.05 -0.05 -0.01 0.00 -0.18 60 6 -0.02 -0.01 0.00 0.07 -0.09 0.05 0.00 0.04 0.00 61 6 0.09 0.03 0.01 -0.04 -0.01 0.00 0.03 -0.04 0.00 62 6 0.00 0.00 -0.02 0.05 0.07 0.09 0.00 -0.02 -0.01 63 1 0.01 0.00 -0.03 0.14 0.16 0.24 -0.05 -0.06 -0.06 64 1 0.01 -0.01 0.00 -0.02 0.12 0.02 0.01 -0.04 0.01 65 1 -0.01 0.00 -0.04 -0.04 0.16 0.01 0.04 -0.06 0.03 66 6 0.00 0.00 0.01 0.03 0.02 -0.07 -0.01 -0.01 0.02 67 1 0.02 0.01 0.00 -0.09 0.10 -0.01 -0.01 -0.03 0.01 68 1 0.01 0.01 0.01 0.13 0.04 -0.24 -0.07 -0.02 0.07 69 1 -0.01 0.01 0.03 -0.05 0.11 -0.09 0.02 -0.06 -0.01 70 6 0.00 0.00 0.00 0.03 -0.17 0.03 -0.03 0.05 -0.02 71 1 0.01 0.02 0.00 0.01 -0.26 0.04 -0.04 0.04 -0.01 72 1 0.01 -0.02 0.01 -0.04 -0.09 0.00 -0.03 0.05 -0.04 73 1 0.01 0.01 0.00 0.00 -0.22 0.02 -0.02 0.06 -0.01 74 6 0.00 -0.04 0.05 0.00 0.01 -0.02 0.01 -0.01 0.04 75 1 -0.09 -0.04 0.01 0.03 0.01 -0.01 0.02 -0.01 0.09 76 1 0.01 -0.13 0.17 0.00 0.04 -0.07 0.00 0.01 0.05 77 1 -0.08 -0.04 -0.01 0.04 0.01 0.01 -0.03 0.03 0.00 78 6 0.00 -0.04 -0.06 -0.01 0.02 0.03 0.02 0.00 -0.04 79 1 -0.08 -0.05 -0.02 0.01 0.01 0.01 -0.02 0.03 -0.01 80 1 0.06 -0.11 -0.20 -0.03 0.05 0.07 0.01 0.01 -0.05 81 1 -0.11 -0.06 -0.04 0.04 0.03 0.02 0.03 0.00 -0.09 82 6 0.11 0.08 0.02 -0.05 -0.03 -0.01 0.00 0.02 0.00 83 1 0.13 0.11 0.03 -0.06 -0.05 -0.02 0.02 0.06 0.01 84 1 0.12 0.13 0.03 -0.04 -0.05 -0.02 0.01 0.08 0.02 85 1 0.05 0.07 0.00 -0.01 -0.03 0.00 -0.09 0.01 -0.02 86 1 0.06 -0.03 0.08 0.05 -0.03 0.11 0.06 0.00 -0.04 87 1 0.06 -0.04 0.04 0.06 -0.03 0.07 0.01 -0.01 0.12 64 65 66 A A A Frequencies -- 514.0195 524.6390 528.7625 Red. masses -- 3.0922 3.8106 3.7365 Frc consts -- 0.4814 0.6180 0.6155 IR Inten -- 25.7996 9.4075 40.3858 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.03 -0.01 0.01 -0.01 0.00 0.03 0.02 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.08 0.00 0.01 -0.02 -0.01 0.07 -0.14 0.00 4 8 -0.02 0.00 0.00 0.16 0.10 -0.01 -0.08 -0.01 0.00 5 7 0.03 -0.06 0.02 0.02 -0.01 0.01 -0.06 0.04 0.07 6 7 -0.01 0.00 0.08 -0.14 -0.02 0.10 0.06 0.00 0.07 7 6 -0.04 -0.01 0.00 0.02 0.03 0.00 0.10 -0.01 0.04 8 6 -0.01 -0.05 0.00 0.01 0.04 -0.01 0.01 0.12 0.02 9 6 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.03 0.03 -0.03 10 1 -0.02 0.04 -0.01 0.02 -0.05 0.01 0.05 -0.07 -0.09 11 6 0.03 0.02 0.00 -0.02 -0.03 0.00 -0.10 -0.01 0.03 12 6 0.01 0.03 0.01 -0.02 -0.02 -0.01 -0.02 -0.09 -0.04 13 1 0.02 0.03 0.00 -0.05 -0.02 -0.01 0.00 -0.08 -0.05 14 6 -0.01 -0.02 0.00 0.01 0.03 0.01 0.02 -0.02 -0.02 15 6 0.02 -0.08 -0.01 0.02 0.02 0.01 -0.06 0.08 0.02 16 1 0.04 -0.07 -0.04 0.04 0.03 -0.01 -0.09 0.08 -0.01 17 6 0.00 -0.01 -0.02 0.04 -0.02 -0.03 0.00 -0.01 -0.03 18 1 0.01 0.01 -0.02 0.08 -0.03 -0.04 0.05 0.01 -0.05 19 6 0.00 0.01 0.00 0.02 -0.05 0.00 -0.01 -0.02 0.00 20 1 0.03 0.00 0.04 0.06 -0.07 0.06 0.05 -0.04 0.09 21 1 -0.03 0.04 0.02 -0.04 -0.04 0.03 -0.10 0.01 0.04 22 6 0.02 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.04 -0.02 23 1 0.05 -0.03 -0.01 0.04 -0.11 -0.02 0.03 -0.12 -0.02 24 1 0.01 0.02 0.05 -0.06 -0.02 0.09 -0.01 -0.02 0.08 25 6 0.02 0.03 -0.02 0.02 0.07 -0.03 0.02 0.03 -0.02 26 1 0.04 -0.01 0.05 0.00 0.08 0.06 0.01 0.00 0.10 27 1 0.06 0.08 -0.02 0.08 0.11 -0.04 0.10 0.10 -0.03 28 6 -0.05 0.01 0.00 0.02 0.06 0.01 -0.03 0.02 0.00 29 1 0.00 -0.01 0.07 0.08 0.06 0.10 0.03 0.00 0.09 30 1 -0.11 0.03 0.02 -0.06 0.10 0.04 -0.12 0.03 0.03 31 6 -0.02 -0.02 -0.01 0.02 0.00 -0.02 0.01 -0.04 -0.03 32 1 0.00 -0.08 -0.02 0.07 -0.05 -0.03 0.05 -0.11 -0.04 33 6 0.01 -0.02 0.00 -0.12 -0.08 -0.02 0.06 -0.04 0.03 34 1 0.03 -0.04 -0.06 -0.10 -0.07 -0.18 0.10 -0.08 0.02 35 6 -0.01 -0.03 0.00 0.02 -0.02 0.03 -0.03 -0.05 -0.01 36 6 0.00 -0.01 -0.01 0.04 0.09 0.00 -0.02 -0.02 -0.03 37 1 -0.02 0.01 -0.03 0.04 0.09 0.01 -0.06 0.02 -0.07 38 6 0.03 0.01 0.03 -0.05 0.07 -0.05 0.05 0.02 0.05 39 6 0.03 0.00 -0.01 -0.04 0.03 0.01 0.05 0.02 -0.03 40 1 0.03 -0.01 -0.03 0.08 0.06 0.04 0.03 0.00 -0.08 41 6 0.02 0.00 0.00 -0.08 -0.10 0.02 0.02 0.02 0.00 42 6 -0.02 -0.01 0.01 0.08 -0.07 0.02 -0.06 0.00 0.02 43 8 -0.06 -0.07 -0.01 -0.01 0.00 0.00 -0.05 -0.05 -0.01 44 1 0.03 0.02 0.05 -0.06 0.02 -0.07 0.05 0.06 0.09 45 1 0.03 0.01 0.00 -0.03 -0.03 0.00 -0.08 0.02 0.07 46 6 -0.02 0.03 0.05 0.00 0.00 0.04 -0.01 0.01 0.03 47 6 0.06 0.02 -0.12 0.02 0.00 -0.02 0.02 -0.02 -0.02 48 1 0.18 0.02 -0.49 0.04 0.00 -0.08 0.05 -0.02 -0.11 49 6 -0.04 0.04 0.21 0.00 0.00 0.02 0.00 0.00 0.05 50 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 51 6 -0.01 0.00 0.04 0.00 0.00 0.01 0.01 0.01 0.01 52 6 0.02 -0.02 -0.09 0.00 0.00 -0.01 -0.01 0.00 -0.02 53 1 0.02 -0.08 -0.22 0.00 -0.01 -0.03 0.00 0.00 -0.05 54 6 0.02 -0.02 -0.11 0.00 0.00 -0.01 0.01 0.00 -0.02 55 1 0.01 -0.03 -0.11 -0.01 0.00 -0.01 0.01 0.01 -0.02 56 6 -0.01 0.02 0.14 0.00 0.01 0.01 -0.01 0.02 0.03 57 1 0.04 -0.07 -0.31 0.01 -0.01 -0.03 0.01 -0.02 -0.07 58 1 0.05 -0.06 -0.37 0.00 0.00 -0.04 0.02 -0.02 -0.08 59 1 -0.02 0.04 0.24 0.00 0.01 0.01 -0.02 0.02 0.05 60 6 0.00 0.02 0.00 -0.14 -0.11 0.00 0.02 0.04 0.00 61 6 0.03 -0.06 -0.01 -0.02 0.05 0.01 -0.04 0.17 0.02 62 6 0.00 -0.01 0.00 -0.03 0.01 -0.11 0.00 -0.01 0.02 63 1 -0.02 -0.02 -0.02 0.09 0.08 -0.07 -0.04 -0.04 -0.01 64 1 0.00 -0.02 0.01 0.08 0.07 -0.03 -0.01 -0.03 0.01 65 1 0.01 -0.02 0.03 -0.09 0.06 -0.33 0.03 -0.04 0.08 66 6 -0.01 -0.01 0.00 -0.04 0.05 0.08 0.00 -0.01 -0.01 67 1 -0.01 -0.01 0.01 0.09 0.07 0.01 -0.02 -0.04 0.01 68 1 -0.03 -0.01 0.02 0.09 0.10 0.05 -0.04 -0.02 0.03 69 1 0.01 -0.03 -0.01 -0.14 0.17 0.26 0.03 -0.05 -0.06 70 6 -0.01 0.02 -0.01 0.08 -0.05 0.02 -0.03 0.03 -0.01 71 1 -0.02 0.01 0.00 0.16 0.12 -0.01 -0.05 0.00 0.00 72 1 -0.02 0.03 -0.02 0.24 -0.25 0.10 -0.06 0.07 -0.04 73 1 -0.01 0.02 -0.01 0.13 0.10 0.00 -0.03 0.01 0.00 74 6 0.01 -0.01 0.04 -0.01 0.01 -0.03 -0.04 0.01 -0.10 75 1 0.03 -0.01 0.12 -0.03 0.01 -0.09 -0.13 0.02 -0.31 76 1 -0.01 0.03 0.05 0.00 -0.02 -0.03 0.01 -0.11 -0.06 77 1 -0.02 0.04 0.01 0.01 -0.04 -0.01 0.01 -0.11 -0.03 78 6 0.02 0.00 -0.04 -0.02 0.00 0.03 -0.06 -0.01 0.09 79 1 -0.01 0.04 -0.01 0.00 -0.02 0.01 0.00 -0.11 0.01 80 1 0.01 0.03 -0.04 -0.01 -0.02 0.03 0.00 -0.13 0.03 81 1 0.06 0.01 -0.11 -0.05 -0.01 0.08 -0.20 -0.05 0.27 82 6 -0.02 0.02 0.00 0.01 -0.01 0.00 0.09 -0.01 0.01 83 1 0.01 0.08 0.02 -0.01 -0.06 -0.01 0.04 -0.17 -0.01 84 1 0.00 0.08 0.02 0.00 -0.06 -0.01 0.04 -0.17 -0.02 85 1 -0.13 0.00 -0.02 0.09 0.00 0.01 0.35 0.03 0.04 86 1 -0.09 0.02 0.10 -0.01 -0.01 0.05 -0.04 0.03 0.00 87 1 0.01 0.03 0.00 0.00 -0.01 0.02 0.01 0.03 0.06 67 68 69 A A A Frequencies -- 551.2936 564.0298 566.4507 Red. masses -- 4.5340 3.3488 3.3324 Frc consts -- 0.8119 0.6277 0.6300 IR Inten -- 9.9568 44.9011 23.6366 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.05 -0.03 0.01 -0.03 -0.04 -0.01 -0.03 -0.03 -0.09 4 8 -0.05 -0.02 0.02 0.02 -0.05 -0.07 0.00 -0.01 0.03 5 7 -0.14 0.01 0.08 -0.02 0.04 -0.01 0.01 0.03 -0.05 6 7 0.20 -0.05 -0.06 0.03 0.02 -0.02 0.01 0.01 0.01 7 6 0.03 -0.05 -0.03 -0.01 0.00 0.02 -0.03 0.01 0.19 8 6 0.04 -0.03 -0.03 -0.01 -0.02 0.00 -0.02 -0.03 0.14 9 6 0.07 0.09 0.02 0.00 0.00 -0.02 0.03 -0.01 -0.16 10 1 0.05 0.10 0.06 -0.01 0.02 -0.06 0.06 0.06 -0.61 11 6 0.00 0.09 0.01 0.02 0.00 0.03 0.01 -0.04 0.21 12 6 0.00 0.07 0.00 0.01 0.02 -0.02 0.01 0.04 -0.15 13 1 0.09 0.08 0.01 -0.01 0.02 -0.05 -0.01 0.05 -0.35 14 6 -0.07 -0.05 0.01 0.01 0.03 0.00 0.02 0.05 -0.08 15 6 -0.14 0.01 0.00 -0.01 0.06 0.02 0.01 0.04 0.08 16 1 -0.19 0.02 -0.11 -0.03 0.05 0.04 0.01 0.00 0.30 17 6 -0.09 0.00 -0.03 0.02 0.00 0.00 0.00 0.01 0.01 18 1 -0.12 0.05 -0.02 0.03 -0.02 0.00 0.00 0.00 0.01 19 6 -0.05 0.07 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 20 1 0.01 0.06 0.08 0.00 -0.03 -0.02 0.00 0.01 0.00 21 1 -0.13 0.15 0.03 0.03 -0.04 -0.01 -0.02 -0.02 0.00 22 6 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.01 23 1 0.01 0.00 0.00 -0.02 0.02 0.00 0.00 -0.06 -0.01 24 1 0.06 0.05 0.01 -0.02 -0.02 -0.03 0.01 -0.01 0.03 25 6 0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 26 1 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.04 27 1 0.02 0.01 0.00 -0.02 -0.02 0.01 0.03 0.02 -0.01 28 6 0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 29 1 -0.02 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 30 1 0.11 0.00 -0.04 -0.02 -0.02 0.00 -0.05 0.00 0.01 31 6 0.04 -0.05 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 32 1 0.08 -0.06 0.02 -0.01 0.00 -0.01 -0.03 0.00 0.00 33 6 0.17 -0.06 0.02 0.00 0.06 0.05 0.02 0.01 -0.02 34 1 0.20 -0.11 0.12 -0.04 0.09 0.19 0.04 -0.01 -0.06 35 6 0.01 -0.07 0.03 0.02 0.01 -0.06 0.00 0.01 0.02 36 6 0.04 0.07 0.03 0.04 -0.02 -0.16 -0.01 0.01 0.04 37 1 -0.03 0.16 0.05 0.09 -0.10 -0.35 -0.01 0.02 0.09 38 6 0.07 0.07 -0.07 -0.05 0.07 0.19 0.01 -0.01 -0.05 39 6 0.01 0.11 0.02 0.01 -0.04 -0.15 0.00 0.00 0.04 40 1 0.06 0.15 0.11 0.10 -0.12 -0.53 -0.01 0.03 0.15 41 6 -0.05 -0.04 -0.01 -0.03 0.00 0.10 0.01 -0.02 -0.03 42 6 -0.05 -0.06 -0.03 0.01 0.05 0.18 0.01 -0.02 -0.05 43 8 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 44 1 0.06 0.02 -0.09 -0.07 0.08 0.31 0.01 -0.01 -0.07 45 1 -0.02 0.04 0.03 0.01 0.00 0.05 -0.01 -0.06 0.30 46 6 0.00 0.01 -0.03 -0.01 0.01 -0.05 0.00 0.00 -0.02 47 6 0.00 -0.02 0.01 -0.01 -0.08 0.01 0.00 -0.03 0.01 48 1 -0.01 -0.02 0.03 -0.04 -0.07 0.07 -0.01 -0.03 0.02 49 6 0.01 0.00 0.00 0.04 -0.02 0.02 0.01 -0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 51 6 0.01 0.01 0.00 0.04 0.03 0.00 0.02 0.01 0.00 52 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.01 0.00 0.00 53 1 0.00 0.02 0.00 -0.01 0.06 -0.01 -0.01 0.02 0.00 54 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 55 1 0.01 0.00 -0.01 0.03 0.03 -0.02 0.01 0.01 -0.01 56 6 -0.01 0.01 0.00 -0.03 0.03 0.00 -0.01 0.01 0.00 57 1 0.00 0.00 -0.01 -0.01 -0.02 -0.04 0.00 -0.01 -0.01 58 1 0.01 -0.01 0.00 0.03 -0.04 -0.01 0.01 -0.01 0.00 59 1 -0.01 0.00 0.00 -0.04 0.03 0.01 -0.01 0.01 -0.01 60 6 -0.10 -0.08 0.00 -0.04 -0.04 -0.01 -0.01 0.00 0.00 61 6 0.01 -0.08 0.00 0.01 -0.05 0.00 0.00 -0.03 -0.02 62 6 -0.03 0.02 -0.09 -0.02 0.00 -0.04 0.00 0.00 0.00 63 1 0.06 0.07 -0.05 0.01 0.03 -0.01 0.01 0.01 0.00 64 1 0.04 0.05 -0.04 -0.01 0.02 -0.03 0.01 0.01 0.01 65 1 -0.08 0.06 -0.25 -0.05 0.02 -0.09 0.00 0.01 -0.02 66 6 -0.05 0.04 0.06 0.00 0.02 0.02 -0.01 0.00 0.01 67 1 0.04 0.06 0.02 0.04 0.04 -0.01 -0.01 0.00 0.01 68 1 0.05 0.08 0.03 0.06 0.04 -0.01 -0.01 0.00 0.01 69 1 -0.12 0.13 0.19 -0.05 0.08 0.09 -0.01 0.00 0.01 70 6 0.04 -0.05 0.02 0.02 -0.04 0.01 0.00 0.00 0.00 71 1 0.10 0.06 -0.01 0.01 0.02 0.02 0.02 0.00 -0.01 72 1 0.15 -0.19 0.07 0.08 -0.10 -0.01 0.01 -0.01 0.01 73 1 0.07 0.05 0.00 0.07 0.00 0.04 0.00 0.01 -0.01 74 6 0.03 -0.02 0.06 0.02 0.00 0.03 0.00 0.02 0.00 75 1 0.08 -0.02 0.14 0.05 -0.01 0.08 0.04 0.02 0.09 76 1 0.01 0.04 0.03 0.00 0.03 0.01 -0.02 0.07 -0.02 77 1 0.01 0.03 0.04 0.01 0.02 0.02 -0.02 0.07 -0.02 78 6 0.03 0.01 -0.03 0.02 0.00 -0.02 0.03 -0.01 -0.03 79 1 -0.01 0.07 0.01 0.01 0.03 0.00 0.05 -0.01 -0.04 80 1 -0.01 0.07 0.00 0.00 0.04 0.00 0.02 0.00 0.00 81 1 0.10 0.03 -0.13 0.06 0.01 -0.07 0.05 -0.01 -0.04 82 6 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.03 -0.01 0.00 83 1 -0.03 0.04 -0.01 -0.01 0.03 0.00 0.02 0.00 0.04 84 1 -0.01 0.05 0.00 -0.02 0.04 0.01 -0.08 0.03 0.04 85 1 -0.14 -0.03 -0.03 -0.10 -0.01 -0.02 -0.08 -0.01 -0.05 86 1 0.00 0.03 -0.07 -0.08 0.09 -0.14 -0.03 0.02 -0.04 87 1 0.02 0.03 0.00 0.08 0.09 0.04 0.03 0.03 0.00 70 71 72 A A A Frequencies -- 568.4670 578.9016 585.3731 Red. masses -- 3.3706 4.2217 4.2377 Frc consts -- 0.6418 0.8336 0.8556 IR Inten -- 102.8326 1.6711 252.4683 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.01 -0.02 0.04 -0.02 0.00 0.07 -0.02 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.00 -0.02 0.05 -0.08 -0.01 -0.11 -0.14 0.04 4 8 -0.01 0.01 -0.04 0.06 0.08 -0.03 -0.02 0.04 0.00 5 7 -0.02 -0.02 0.02 -0.11 -0.02 0.07 0.00 0.17 0.00 6 7 0.00 -0.04 -0.03 -0.12 -0.02 0.04 0.00 -0.04 0.02 7 6 0.01 0.00 0.04 0.06 -0.03 0.00 -0.04 0.02 -0.04 8 6 0.02 0.00 0.02 0.07 -0.01 -0.07 -0.07 -0.03 -0.08 9 6 0.03 0.02 -0.04 0.09 0.09 -0.01 -0.10 -0.05 0.02 10 1 0.05 0.02 -0.14 0.10 0.07 0.00 -0.16 0.00 0.16 11 6 -0.01 0.00 0.06 -0.07 0.07 0.06 0.04 -0.02 -0.05 12 6 -0.01 0.02 -0.04 -0.07 0.10 -0.06 0.03 -0.01 0.03 13 1 0.01 0.03 -0.10 0.00 0.11 -0.14 -0.06 -0.02 0.07 14 6 -0.02 0.00 -0.01 -0.09 -0.01 0.05 0.07 0.10 0.05 15 6 -0.02 -0.01 0.02 -0.12 0.02 0.01 0.01 0.24 0.00 16 1 -0.01 -0.01 0.03 -0.11 0.05 -0.12 -0.03 0.23 -0.02 17 6 -0.01 0.00 -0.02 0.01 -0.04 -0.07 0.04 0.03 0.04 18 1 -0.02 0.02 -0.02 0.06 -0.05 -0.08 0.05 0.04 0.04 19 6 -0.01 0.02 0.00 0.05 -0.04 0.01 -0.02 -0.04 0.00 20 1 0.01 0.01 0.03 0.03 -0.09 0.00 0.04 -0.03 0.07 21 1 -0.05 0.06 0.01 0.07 0.01 0.00 -0.12 -0.10 0.03 22 6 0.00 0.01 0.00 0.00 0.03 0.02 -0.03 -0.09 -0.04 23 1 0.00 0.00 0.00 -0.04 0.18 0.03 0.02 -0.29 -0.05 24 1 0.01 0.02 0.01 -0.07 -0.02 -0.12 -0.02 -0.03 0.19 25 6 0.00 0.02 0.00 -0.01 0.03 0.01 0.00 0.04 -0.03 26 1 0.00 0.03 -0.01 -0.04 0.12 -0.16 -0.01 -0.01 0.22 27 1 0.00 0.01 0.00 -0.13 -0.09 0.03 0.19 0.18 -0.06 28 6 0.03 0.01 0.00 0.13 0.04 0.01 -0.06 0.01 0.00 29 1 0.02 0.02 -0.02 0.10 0.11 -0.07 0.03 -0.02 0.13 30 1 0.06 0.02 -0.01 0.22 0.03 -0.02 -0.18 0.07 0.04 31 6 0.02 -0.01 0.01 0.07 -0.01 -0.02 -0.02 -0.02 0.01 32 1 0.05 0.00 0.00 0.18 0.00 -0.06 -0.07 -0.05 0.02 33 6 -0.02 -0.03 0.03 -0.13 -0.05 -0.01 0.00 -0.06 0.00 34 1 -0.06 0.01 0.12 -0.14 -0.03 -0.08 0.00 -0.06 0.02 35 6 0.02 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 -0.05 -0.02 36 6 0.04 -0.01 -0.04 -0.05 -0.02 0.00 -0.01 0.00 0.04 37 1 0.05 -0.02 -0.11 -0.04 -0.03 0.01 -0.05 0.05 0.10 38 6 0.01 0.02 0.07 -0.05 -0.02 0.00 0.03 -0.01 -0.04 39 6 -0.01 0.03 -0.06 -0.03 -0.02 0.00 -0.01 0.05 0.01 40 1 -0.01 -0.02 -0.22 -0.07 -0.03 -0.01 -0.04 0.05 0.04 41 6 -0.03 0.03 0.05 0.01 0.04 -0.01 -0.02 0.03 0.02 42 6 -0.02 0.03 0.06 0.02 0.02 -0.01 -0.03 -0.01 -0.02 43 8 0.03 0.01 0.04 0.00 0.01 0.01 -0.02 0.00 -0.02 44 1 -0.01 -0.02 0.10 -0.05 -0.01 -0.01 0.02 -0.03 -0.06 45 1 -0.02 -0.02 0.08 -0.11 -0.04 0.11 0.07 0.05 -0.04 46 6 0.02 -0.02 0.11 -0.02 0.00 0.02 0.01 0.00 0.01 47 6 0.03 0.24 -0.02 -0.01 -0.06 0.00 0.01 0.04 0.00 48 1 0.10 0.22 -0.16 -0.02 -0.05 0.00 0.03 0.04 -0.04 49 6 -0.11 0.06 -0.07 0.03 -0.01 0.02 -0.02 0.01 -0.01 50 6 0.02 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 51 6 -0.13 -0.09 -0.01 0.03 0.03 0.00 -0.02 -0.02 0.00 52 6 0.09 0.02 0.04 -0.02 0.00 -0.01 0.01 0.00 0.01 53 1 0.04 -0.19 0.04 0.00 0.04 -0.03 0.00 -0.04 0.00 54 6 -0.06 -0.05 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 55 1 -0.08 -0.10 0.07 0.02 0.03 -0.02 -0.01 -0.02 0.00 56 6 0.11 -0.10 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 57 1 0.03 0.05 0.11 -0.01 -0.01 -0.04 0.01 0.01 0.01 58 1 -0.09 0.12 0.05 0.02 -0.03 -0.03 -0.01 0.02 0.01 59 1 0.13 -0.09 0.00 -0.03 0.02 0.00 0.02 -0.01 -0.01 60 6 0.01 -0.01 -0.01 0.08 0.07 0.00 0.03 0.02 -0.01 61 6 0.00 -0.01 0.00 0.00 -0.08 0.01 0.02 -0.10 0.00 62 6 0.00 0.00 0.00 0.03 -0.01 0.08 0.01 0.00 0.02 63 1 -0.01 0.00 0.01 -0.04 -0.05 0.04 -0.02 -0.02 0.01 64 1 -0.02 0.00 -0.01 -0.03 -0.05 0.04 -0.03 -0.03 0.00 65 1 -0.01 0.01 0.01 0.07 -0.04 0.21 0.01 -0.01 0.08 66 6 0.02 0.00 -0.01 0.05 -0.03 -0.06 0.03 -0.01 -0.03 67 1 0.02 0.00 -0.01 -0.02 -0.05 -0.02 0.01 -0.02 -0.02 68 1 0.03 0.00 -0.02 -0.03 -0.06 -0.03 0.00 -0.02 -0.02 69 1 0.00 0.01 0.00 0.11 -0.11 -0.16 0.04 -0.03 -0.05 70 6 0.00 -0.01 0.00 -0.04 0.05 -0.01 -0.02 0.01 0.00 71 1 -0.02 -0.01 0.02 -0.08 -0.05 0.01 -0.03 -0.01 0.00 72 1 -0.01 0.00 -0.01 -0.13 0.17 -0.05 -0.06 0.06 -0.01 73 1 0.01 -0.03 0.02 -0.07 -0.04 0.00 -0.03 -0.03 0.01 74 6 0.00 0.00 0.00 0.04 -0.03 0.06 0.05 -0.03 0.08 75 1 0.01 0.00 0.01 0.09 -0.03 0.13 0.09 -0.04 0.18 76 1 0.00 0.01 -0.01 0.02 0.03 0.02 0.02 0.04 0.04 77 1 0.00 0.01 0.00 0.05 0.00 0.07 0.03 0.03 0.06 78 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.05 0.00 -0.05 79 1 0.01 0.00 0.00 -0.02 0.08 0.03 0.00 0.07 0.00 80 1 0.00 0.01 0.01 -0.03 0.10 0.03 0.00 0.08 -0.01 81 1 0.01 0.00 0.00 0.11 0.04 -0.13 0.13 0.03 -0.18 82 6 -0.01 -0.01 0.00 -0.05 -0.03 -0.01 -0.06 0.00 -0.01 83 1 0.00 -0.02 0.00 -0.06 0.00 -0.02 -0.04 0.10 -0.01 84 1 -0.02 0.00 0.00 -0.01 0.04 -0.01 -0.01 0.11 0.00 85 1 -0.01 -0.01 -0.01 -0.13 -0.04 -0.05 -0.23 -0.03 -0.03 86 1 0.26 -0.25 0.37 -0.10 0.04 -0.02 0.07 -0.04 0.04 87 1 -0.25 -0.26 -0.14 0.03 0.05 0.08 -0.03 -0.04 -0.05 73 74 75 A A A Frequencies -- 594.0660 600.4891 608.2144 Red. masses -- 4.3303 4.3357 4.7278 Frc consts -- 0.9004 0.9211 1.0304 IR Inten -- 19.4651 2.0643 13.1650 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.02 0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.05 -0.02 0.02 -0.04 0.01 0.02 -0.03 0.01 4 8 -0.02 0.04 -0.06 0.01 0.01 -0.01 0.04 0.00 0.02 5 7 0.03 -0.05 -0.03 -0.04 0.01 0.04 -0.02 0.00 0.03 6 7 -0.02 -0.13 -0.10 -0.03 -0.03 -0.01 0.04 0.12 0.12 7 6 -0.01 0.02 0.01 0.02 -0.01 0.02 0.01 -0.01 0.00 8 6 0.01 0.01 0.02 -0.01 -0.03 0.30 0.00 0.00 0.06 9 6 0.02 -0.03 -0.01 0.02 0.02 0.07 0.01 0.02 0.01 10 1 0.03 -0.03 -0.05 0.04 0.03 -0.06 0.01 0.01 -0.01 11 6 0.03 -0.03 0.01 -0.02 0.05 -0.16 -0.02 0.02 -0.03 12 6 0.01 -0.01 -0.01 -0.05 0.01 0.18 -0.02 0.01 0.03 13 1 0.00 -0.01 -0.03 -0.06 -0.03 0.56 -0.02 0.00 0.11 14 6 0.01 0.00 -0.01 0.00 0.03 -0.29 -0.01 0.00 -0.06 15 6 0.04 -0.06 0.00 -0.04 0.02 0.02 -0.02 0.01 0.01 16 1 0.07 -0.06 0.05 -0.07 -0.03 0.26 -0.02 0.01 0.03 17 6 -0.04 0.01 0.00 0.01 0.01 -0.01 0.03 -0.02 -0.04 18 1 -0.12 0.06 0.02 0.05 0.03 -0.02 0.11 -0.04 -0.07 19 6 -0.05 0.06 -0.01 -0.01 0.01 -0.01 0.05 -0.04 0.01 20 1 0.02 0.06 0.09 0.01 -0.01 0.03 0.01 -0.08 -0.03 21 1 -0.15 0.11 0.03 -0.04 0.02 0.01 0.09 -0.03 -0.01 22 6 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 23 1 0.05 -0.13 -0.02 0.00 -0.03 0.00 -0.04 0.15 0.03 24 1 0.04 0.07 0.15 0.00 0.01 0.03 -0.03 -0.05 -0.14 25 6 0.02 0.06 -0.03 0.00 0.02 0.00 -0.01 -0.05 0.03 26 1 0.02 0.03 0.09 -0.02 0.04 -0.01 0.00 -0.04 -0.06 27 1 0.10 0.14 -0.04 0.00 0.00 0.00 -0.09 -0.09 0.04 28 6 0.00 0.03 0.00 0.04 0.02 0.01 -0.02 -0.03 -0.01 29 1 -0.01 0.00 -0.01 0.06 0.04 0.02 0.00 -0.01 0.00 30 1 0.05 0.10 -0.01 0.03 0.02 0.01 -0.06 -0.08 0.00 31 6 0.00 -0.04 0.07 0.03 -0.01 -0.02 0.00 0.01 -0.05 32 1 0.01 -0.01 0.07 0.06 -0.01 -0.03 0.04 -0.09 -0.07 33 6 -0.07 -0.13 0.03 -0.03 -0.03 0.00 0.06 0.11 0.01 34 1 -0.20 -0.02 0.32 -0.04 -0.02 -0.04 0.08 0.07 0.16 35 6 0.06 -0.12 -0.14 0.00 0.00 0.04 -0.01 -0.01 -0.28 36 6 0.08 0.02 0.09 0.02 -0.01 -0.03 -0.13 0.04 0.12 37 1 0.02 0.10 0.22 0.03 -0.02 -0.08 -0.16 0.11 0.43 38 6 0.05 -0.01 -0.05 -0.01 0.01 0.02 -0.04 -0.01 -0.12 39 6 -0.07 0.13 -0.03 -0.02 0.02 -0.02 0.04 -0.09 0.07 40 1 -0.12 0.07 -0.20 -0.04 0.02 -0.01 0.13 -0.12 -0.08 41 6 -0.09 0.13 0.18 -0.01 0.01 -0.05 0.01 0.01 0.29 42 6 -0.05 0.05 0.02 0.00 0.01 0.00 0.03 -0.02 0.02 43 8 0.05 0.04 0.04 0.01 0.01 0.01 -0.03 -0.03 -0.02 44 1 0.01 -0.16 -0.10 -0.02 -0.02 0.05 0.02 0.09 -0.22 45 1 0.03 -0.04 0.01 -0.02 0.02 -0.24 -0.03 0.01 -0.04 46 6 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 47 6 -0.02 -0.08 0.00 -0.01 -0.01 0.00 0.01 0.04 0.01 48 1 -0.05 -0.07 0.03 -0.01 -0.01 0.00 0.01 0.03 0.02 49 6 0.04 -0.02 0.03 0.01 0.00 0.00 -0.02 0.02 -0.01 50 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.04 0.04 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 52 6 -0.03 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.00 0.00 53 1 0.00 0.07 -0.03 0.00 0.01 -0.01 0.01 -0.03 0.02 54 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 55 1 0.03 0.04 -0.03 0.00 0.01 0.00 0.00 -0.02 0.00 56 6 -0.04 0.03 0.01 -0.01 0.00 0.00 0.02 -0.02 0.00 57 1 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.01 0.01 58 1 0.03 -0.05 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.00 59 1 -0.04 0.03 0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 60 6 0.04 0.00 -0.04 0.01 0.01 0.01 -0.01 -0.01 -0.05 61 6 -0.01 0.04 0.00 0.01 -0.02 -0.06 0.00 -0.01 -0.01 62 6 -0.02 -0.01 -0.01 0.02 0.00 0.03 -0.07 -0.02 -0.08 63 1 -0.06 -0.02 0.01 0.02 0.00 0.02 -0.12 -0.05 -0.08 64 1 -0.11 -0.04 -0.08 0.02 0.00 0.03 -0.14 -0.06 -0.13 65 1 -0.01 -0.01 0.11 0.02 0.00 0.02 -0.05 -0.04 0.03 66 6 0.08 -0.01 -0.07 0.00 0.00 0.00 0.06 0.00 -0.04 67 1 0.12 -0.01 -0.09 -0.02 -0.01 0.01 0.17 0.00 -0.10 68 1 0.11 0.00 -0.08 -0.02 -0.01 0.00 0.11 0.02 -0.02 69 1 0.06 0.02 -0.03 0.01 -0.02 -0.03 0.02 0.05 0.07 70 6 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 71 1 -0.07 -0.01 0.04 -0.01 -0.03 0.00 -0.01 0.12 0.02 72 1 -0.08 0.07 0.01 -0.03 0.03 -0.02 0.03 -0.02 0.06 73 1 -0.02 -0.13 0.06 -0.02 0.00 -0.01 0.04 -0.03 0.05 74 6 -0.02 0.01 -0.04 -0.03 0.06 -0.05 0.00 0.01 0.00 75 1 -0.04 0.02 -0.08 0.01 0.04 0.12 0.01 0.00 0.04 76 1 -0.01 -0.01 -0.03 -0.07 0.13 -0.05 -0.01 0.03 0.00 77 1 -0.01 -0.01 -0.02 -0.09 0.17 -0.12 -0.01 0.03 -0.02 78 6 -0.02 0.00 0.03 0.07 -0.04 -0.09 0.02 -0.01 -0.02 79 1 0.00 -0.02 0.01 0.14 -0.10 -0.14 0.04 -0.01 -0.03 80 1 -0.01 -0.03 0.02 0.09 -0.08 -0.06 0.02 -0.01 -0.01 81 1 -0.06 -0.01 0.08 0.05 -0.06 0.00 0.02 -0.01 -0.02 82 6 0.02 0.00 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 83 1 0.01 -0.04 0.00 0.05 0.05 0.06 0.00 0.01 0.01 84 1 0.00 -0.04 0.00 -0.10 -0.05 0.03 -0.03 -0.01 0.01 85 1 0.09 0.02 0.01 -0.06 -0.03 0.05 -0.03 -0.01 0.01 86 1 -0.15 0.07 -0.06 -0.03 0.00 0.01 0.08 -0.02 0.00 87 1 0.07 0.08 0.06 0.00 0.01 0.02 -0.02 -0.03 -0.04 76 77 78 A A A Frequencies -- 631.2910 653.0224 655.1925 Red. masses -- 6.4070 6.0613 5.7043 Frc consts -- 1.5044 1.5229 1.4428 IR Inten -- 8.5992 7.9649 25.7363 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.02 0.01 -0.02 -0.01 -0.02 -0.03 0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.17 0.25 -0.03 0.00 0.15 -0.02 4 8 -0.01 0.00 0.00 -0.04 -0.18 0.09 0.20 0.15 -0.07 5 7 0.00 0.00 0.00 -0.09 0.16 0.05 -0.08 0.03 0.01 6 7 0.00 0.01 0.00 -0.10 -0.04 0.02 0.13 -0.06 -0.02 7 6 0.00 0.00 0.00 0.01 -0.07 -0.01 -0.06 -0.01 0.00 8 6 0.00 0.00 0.00 -0.11 0.00 0.03 -0.05 -0.03 0.03 9 6 -0.01 0.00 0.00 -0.17 0.06 -0.03 -0.06 -0.03 -0.02 10 1 -0.01 0.00 0.00 -0.19 0.10 -0.11 -0.10 0.04 -0.07 11 6 0.00 0.00 0.00 -0.04 0.06 0.03 0.11 -0.03 0.02 12 6 0.00 0.00 0.00 0.14 -0.16 -0.03 0.13 -0.07 0.00 13 1 0.00 0.00 0.00 0.30 -0.14 -0.06 0.15 -0.07 0.00 14 6 0.00 0.00 0.00 0.04 -0.15 0.01 0.04 -0.05 -0.01 15 6 0.00 0.01 0.00 -0.09 0.07 0.01 -0.06 0.03 0.01 16 1 0.00 0.01 -0.01 -0.28 0.03 -0.06 -0.12 0.01 -0.01 17 6 0.00 0.00 0.00 0.05 0.02 0.00 -0.06 -0.02 -0.02 18 1 0.01 0.00 0.00 0.10 -0.02 -0.02 -0.13 0.01 0.00 19 6 0.00 0.00 0.00 0.04 -0.06 0.01 -0.02 0.03 -0.01 20 1 0.00 0.00 -0.01 0.02 -0.11 0.01 0.04 0.01 0.07 21 1 0.01 -0.01 0.00 0.03 -0.10 0.01 -0.10 0.09 0.03 22 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.02 -0.01 23 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.03 -0.05 -0.01 24 1 0.00 0.00 -0.01 -0.07 -0.05 0.01 0.02 0.04 0.07 25 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 26 1 0.00 0.00 0.00 -0.04 0.07 0.02 0.02 -0.01 0.06 27 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.06 0.08 -0.02 28 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.02 0.00 0.00 29 1 0.00 0.00 0.00 0.10 0.06 0.04 -0.04 0.00 -0.03 30 1 -0.01 -0.01 0.00 0.02 0.06 0.02 0.05 0.04 -0.02 31 6 0.00 0.01 -0.01 0.03 -0.02 -0.03 0.03 -0.09 0.06 32 1 0.00 0.01 -0.01 0.07 -0.01 -0.04 0.04 -0.11 0.06 33 6 0.01 0.01 0.00 -0.05 0.04 -0.01 0.08 -0.08 0.02 34 1 0.01 0.01 -0.01 -0.13 0.14 -0.04 0.17 -0.18 0.04 35 6 0.00 0.01 0.00 0.09 0.06 -0.05 -0.11 -0.03 0.06 36 6 0.00 0.00 0.00 0.10 0.03 0.03 -0.20 0.05 -0.08 37 1 0.00 -0.01 0.00 0.17 -0.03 0.12 -0.21 0.04 -0.20 38 6 0.01 0.00 0.00 -0.04 -0.02 -0.02 -0.19 0.11 -0.01 39 6 0.01 -0.01 0.00 -0.08 0.02 -0.01 -0.01 -0.07 0.00 40 1 0.01 -0.01 0.01 -0.10 0.02 0.01 0.14 -0.05 -0.05 41 6 0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.08 0.02 42 6 0.00 0.00 0.00 0.04 0.04 0.00 0.05 -0.08 0.03 43 8 0.01 0.01 0.03 -0.03 -0.01 -0.02 -0.02 -0.01 -0.03 44 1 0.01 0.00 -0.01 -0.09 -0.13 0.01 -0.14 0.25 -0.07 45 1 0.00 0.01 0.00 0.05 0.30 0.05 0.16 0.09 0.04 46 6 0.03 0.01 0.05 0.00 0.00 0.01 0.01 0.01 -0.03 47 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.02 0.00 48 1 0.02 0.03 -0.07 0.00 0.00 -0.01 0.02 0.02 0.01 49 6 0.10 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 50 6 0.30 -0.05 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 51 6 0.00 0.30 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 52 6 -0.03 -0.34 0.07 0.00 0.00 0.00 0.00 -0.01 0.01 53 1 0.28 0.09 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 54 6 -0.35 0.05 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 55 1 0.15 0.25 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 56 6 -0.11 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 1 -0.17 -0.29 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 58 1 -0.33 -0.10 -0.05 0.00 0.00 0.00 -0.02 0.01 0.01 59 1 0.22 0.16 -0.02 0.00 0.00 0.00 0.02 0.00 -0.01 60 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.05 0.05 0.00 61 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.03 0.00 62 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.04 -0.01 0.07 63 1 0.00 0.00 -0.01 0.02 0.02 0.03 -0.02 -0.05 0.03 64 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.04 0.06 65 1 0.00 0.00 -0.02 -0.01 0.02 0.00 0.08 -0.05 0.17 66 6 -0.01 0.00 0.01 0.01 0.01 -0.02 0.05 -0.03 -0.05 67 1 0.00 0.00 0.01 0.00 0.02 -0.01 0.01 -0.05 -0.03 68 1 0.00 0.00 0.01 0.04 0.01 -0.04 -0.03 -0.05 -0.01 69 1 -0.01 0.01 0.01 -0.01 0.03 -0.01 0.11 -0.10 -0.13 70 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.04 0.10 -0.02 71 1 0.01 0.00 0.00 0.00 -0.05 0.01 -0.06 0.06 -0.01 72 1 0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.08 0.15 -0.05 73 1 0.01 0.01 0.00 0.00 -0.05 0.01 -0.05 0.06 -0.02 74 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.02 0.01 -0.03 75 1 0.00 0.00 0.01 -0.02 -0.03 0.05 -0.05 0.01 -0.05 76 1 0.00 0.00 0.00 0.01 -0.05 0.07 -0.01 -0.02 -0.01 77 1 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.00 -0.03 78 6 0.00 0.00 0.00 0.02 -0.02 -0.04 -0.02 0.00 0.01 79 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 80 1 0.00 0.00 0.00 0.04 -0.04 -0.08 0.00 -0.04 -0.01 81 1 0.01 0.00 -0.01 -0.01 -0.03 -0.05 -0.06 -0.01 0.05 82 6 0.00 0.00 0.00 0.03 0.02 0.01 0.04 0.02 0.01 83 1 0.00 0.00 0.00 0.05 0.07 0.02 0.05 0.02 0.01 84 1 0.00 0.00 0.00 0.04 0.07 0.02 0.03 0.02 0.01 85 1 -0.01 0.00 0.00 -0.05 0.01 -0.01 0.06 0.03 0.01 86 1 0.01 -0.02 0.11 0.00 0.01 -0.01 0.08 0.00 -0.06 87 1 -0.01 -0.01 0.06 0.00 0.00 0.03 0.03 0.00 -0.08 79 80 81 A A A Frequencies -- 677.4026 680.8816 700.5009 Red. masses -- 4.9961 5.0915 1.7607 Frc consts -- 1.3508 1.3907 0.5090 IR Inten -- 0.4016 567.1962 108.7693 Atom AN X Y Z X Y Z X Y Z 1 25 0.04 -0.02 -0.04 -0.03 -0.07 -0.09 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.15 0.03 0.01 0.11 0.06 -0.01 0.00 0.00 0.00 4 8 -0.06 0.05 -0.02 0.01 0.15 -0.07 0.00 -0.01 0.00 5 7 -0.16 -0.05 0.07 0.04 0.02 -0.01 0.00 0.00 0.00 6 7 -0.03 0.06 0.02 0.06 0.05 -0.02 0.00 0.00 0.00 7 6 -0.11 0.02 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 8 6 -0.04 -0.06 0.01 -0.03 0.04 0.01 0.00 0.00 0.00 9 6 0.01 -0.09 -0.01 -0.09 0.04 -0.01 0.00 0.00 0.00 10 1 -0.08 0.04 0.00 -0.07 0.00 -0.04 0.00 0.00 0.00 11 6 0.26 -0.08 0.01 -0.11 0.03 0.00 0.00 0.00 0.00 12 6 0.15 0.01 0.02 0.00 -0.07 -0.01 0.00 0.00 0.00 13 1 0.06 -0.01 0.06 0.05 -0.06 -0.04 0.00 0.00 0.00 14 6 0.03 0.02 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 15 6 -0.12 0.07 0.02 0.06 0.03 -0.01 0.00 0.00 0.00 16 1 -0.13 0.09 -0.07 0.05 0.02 0.02 0.00 0.00 0.00 17 6 -0.10 -0.08 -0.08 0.03 0.03 0.04 0.00 0.00 0.00 18 1 -0.04 -0.11 -0.10 0.04 0.02 0.04 0.00 0.00 0.00 19 6 0.04 -0.05 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.04 -0.04 0.04 -0.04 0.00 0.00 0.00 21 1 0.10 0.04 -0.01 0.02 -0.04 -0.02 0.00 0.00 0.00 22 6 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.04 0.25 0.04 -0.01 -0.05 -0.01 0.00 0.00 0.00 24 1 -0.06 -0.08 -0.22 0.03 0.01 0.02 0.00 0.00 0.00 25 6 0.03 0.00 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 26 1 0.00 0.11 -0.23 0.00 -0.04 0.03 0.00 0.00 0.00 27 1 -0.17 -0.17 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 28 6 0.08 0.03 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 29 1 0.00 0.03 -0.10 -0.01 -0.04 0.03 0.00 0.00 0.00 30 1 0.18 -0.04 -0.02 -0.08 -0.04 0.01 0.00 0.00 0.00 31 6 -0.01 0.06 -0.04 -0.01 0.04 -0.02 0.00 0.00 0.00 32 1 0.11 0.06 -0.08 -0.06 0.04 -0.01 0.00 0.00 0.00 33 6 -0.03 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 34 1 -0.03 0.03 -0.03 0.07 -0.04 0.04 0.00 0.00 0.00 35 6 0.00 0.00 -0.01 -0.06 -0.02 0.01 0.00 0.00 0.00 36 6 0.02 -0.05 0.02 -0.07 -0.04 -0.01 0.00 0.00 0.00 37 1 -0.01 -0.01 0.05 -0.12 0.00 -0.07 0.01 0.00 -0.01 38 6 0.11 -0.05 0.02 0.07 -0.01 0.03 0.00 0.00 0.00 39 6 0.05 0.01 0.01 0.09 -0.03 0.01 0.00 0.00 0.00 40 1 -0.01 -0.01 0.02 0.08 -0.05 -0.05 0.00 0.00 -0.01 41 6 0.02 0.03 0.00 0.04 0.00 0.03 0.00 0.00 0.00 42 6 -0.03 0.03 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 43 8 0.03 0.04 0.06 0.12 0.11 0.21 0.00 -0.01 -0.01 44 1 0.11 -0.03 0.03 0.12 0.09 -0.03 0.00 -0.01 -0.01 45 1 0.29 -0.03 0.04 -0.07 0.12 0.00 0.00 0.00 0.00 46 6 -0.02 -0.01 0.06 -0.05 -0.03 0.16 0.00 0.01 -0.01 47 6 -0.02 -0.02 0.00 -0.07 -0.08 -0.02 0.00 0.00 0.01 48 1 -0.04 -0.02 0.00 -0.14 -0.06 0.03 0.01 0.00 -0.07 49 6 0.00 -0.01 0.01 0.02 -0.03 0.03 -0.01 0.02 0.11 50 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.01 -0.02 -0.08 51 6 0.00 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 -0.07 52 6 -0.01 0.02 0.00 -0.02 0.04 0.00 -0.02 0.03 0.13 53 1 0.00 0.00 -0.05 -0.01 0.01 -0.11 0.05 -0.11 -0.49 54 6 0.01 0.00 0.01 0.04 0.00 0.01 -0.01 0.02 0.13 55 1 0.00 0.00 -0.03 -0.01 0.00 -0.05 0.07 -0.08 -0.51 56 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 -0.01 -0.06 57 1 0.00 0.01 -0.03 0.00 0.02 -0.08 0.01 -0.04 -0.15 58 1 0.02 -0.01 -0.02 0.05 -0.04 -0.06 0.02 -0.03 -0.16 59 1 -0.02 -0.01 -0.03 -0.05 -0.02 -0.06 0.06 -0.11 -0.57 60 6 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 61 6 -0.01 0.05 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 62 6 -0.02 0.00 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.00 63 1 0.00 0.01 -0.03 -0.02 -0.01 -0.04 0.00 0.00 0.00 64 1 -0.01 0.01 -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.00 65 1 -0.04 0.01 -0.08 -0.03 0.00 -0.05 0.00 0.00 0.00 66 6 -0.03 0.01 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 67 1 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.00 68 1 -0.01 0.02 0.03 -0.02 0.01 0.03 0.00 0.00 0.00 69 1 -0.05 0.03 0.06 -0.03 0.01 0.05 0.00 0.00 0.00 70 6 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 71 1 0.03 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 72 1 0.04 -0.07 0.02 0.03 -0.05 0.01 0.00 0.00 0.00 73 1 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 0.00 74 6 -0.03 0.03 -0.06 0.02 -0.03 0.05 0.00 0.00 0.00 75 1 -0.06 0.04 -0.12 0.04 -0.03 0.09 0.00 0.00 0.00 76 1 -0.02 0.00 -0.05 0.02 -0.01 0.05 0.00 0.00 0.00 77 1 -0.03 0.00 -0.06 0.02 0.00 0.04 0.00 0.00 0.00 78 6 -0.04 0.01 0.05 0.03 -0.01 -0.05 0.00 0.00 0.00 79 1 -0.03 -0.02 0.03 0.03 0.01 -0.03 0.00 0.00 0.00 80 1 -0.02 -0.03 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 81 1 -0.09 0.00 0.12 0.06 -0.01 -0.08 0.00 0.00 0.00 82 6 0.06 0.03 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 83 1 0.05 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 84 1 0.05 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 85 1 0.12 0.04 0.02 -0.10 -0.03 -0.02 0.00 0.00 0.00 86 1 -0.13 -0.02 0.13 -0.40 -0.04 0.38 -0.01 0.00 0.01 87 1 -0.06 0.00 0.13 -0.15 0.00 0.39 0.04 0.01 -0.06 82 83 84 A A A Frequencies -- 709.2724 740.9225 744.4056 Red. masses -- 6.3630 4.1223 4.0960 Frc consts -- 1.8860 1.3333 1.3373 IR Inten -- 331.4565 9.5965 16.1764 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.06 0.13 0.01 -0.04 -0.01 -0.02 -0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.08 0.10 -0.02 -0.05 0.03 0.00 0.00 0.01 0.00 4 8 -0.03 0.22 -0.14 0.00 0.03 -0.01 0.05 -0.03 0.02 5 7 0.00 0.04 -0.03 0.02 0.19 -0.02 0.00 0.01 -0.01 6 7 -0.03 0.10 0.01 -0.01 -0.02 0.01 0.08 0.19 0.03 7 6 0.04 -0.01 0.00 -0.09 -0.10 -0.01 -0.01 0.00 -0.01 8 6 0.00 0.02 0.03 0.04 -0.12 -0.02 0.00 -0.01 0.00 9 6 -0.03 0.04 -0.01 0.15 0.02 0.02 0.01 0.00 0.00 10 1 0.00 0.01 -0.05 0.12 0.07 0.01 0.00 0.01 -0.02 11 6 -0.07 0.03 0.01 0.05 0.01 0.01 0.01 0.00 0.01 12 6 0.01 -0.06 -0.01 -0.05 0.11 0.01 0.00 0.01 0.00 13 1 0.08 -0.05 -0.02 0.02 0.12 -0.03 0.00 0.01 -0.02 14 6 0.01 -0.05 0.00 -0.12 -0.11 0.00 -0.01 -0.01 0.01 15 6 0.00 -0.01 0.01 -0.07 -0.09 -0.04 0.00 -0.01 -0.01 16 1 -0.05 -0.02 0.03 -0.26 -0.14 0.01 -0.02 -0.01 0.01 17 6 0.00 0.01 0.02 0.15 0.13 0.12 -0.02 0.03 0.05 18 1 0.05 -0.05 0.00 0.21 0.07 0.10 0.10 -0.07 0.00 19 6 0.01 -0.04 0.02 0.00 0.01 0.03 -0.01 -0.03 0.04 20 1 -0.06 0.01 -0.09 -0.09 -0.04 -0.07 -0.15 0.09 -0.18 21 1 0.12 -0.10 -0.02 0.07 -0.21 -0.01 0.22 -0.13 -0.06 22 6 0.00 -0.03 0.01 -0.06 -0.03 -0.02 0.01 -0.06 0.02 23 1 -0.02 0.08 0.01 0.01 -0.20 -0.04 -0.04 0.17 0.03 24 1 -0.03 -0.07 -0.11 0.03 0.04 0.15 0.00 -0.12 -0.21 25 6 0.01 -0.03 0.01 -0.04 -0.03 -0.02 0.02 -0.06 0.02 26 1 -0.02 0.03 -0.07 -0.06 -0.06 0.22 -0.01 0.02 -0.11 27 1 -0.06 -0.08 0.02 0.14 0.12 -0.05 -0.10 -0.13 0.04 28 6 0.01 0.00 -0.01 0.01 -0.03 -0.03 -0.02 0.00 -0.03 29 1 0.03 -0.02 0.03 0.20 0.02 0.20 0.04 -0.07 0.08 30 1 -0.07 -0.06 0.01 -0.25 0.02 0.06 -0.21 -0.14 0.02 31 6 -0.03 0.09 -0.06 0.04 -0.02 -0.06 -0.05 0.18 -0.13 32 1 -0.07 0.08 -0.05 -0.09 -0.04 -0.02 -0.12 0.13 -0.11 33 6 -0.07 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.10 0.05 34 1 0.01 -0.11 -0.03 0.01 0.02 -0.02 0.16 -0.30 0.01 35 6 -0.08 -0.08 0.04 -0.01 0.01 -0.01 0.03 -0.15 0.03 36 6 -0.05 -0.12 0.01 -0.03 -0.01 0.00 0.13 0.05 0.00 37 1 -0.18 0.02 -0.04 -0.03 -0.01 -0.01 0.09 0.10 0.04 38 6 0.23 -0.08 0.06 0.01 0.00 0.01 -0.01 0.03 -0.02 39 6 0.10 0.07 -0.01 0.02 -0.01 0.00 -0.10 0.12 -0.05 40 1 -0.06 0.03 -0.04 0.01 -0.02 -0.02 -0.05 0.14 -0.01 41 6 0.01 0.08 0.00 0.01 0.01 0.02 -0.11 -0.07 0.00 42 6 -0.10 0.04 -0.05 0.00 0.01 -0.02 -0.01 -0.12 0.05 43 8 -0.08 -0.05 -0.17 0.01 0.02 0.02 0.00 0.01 0.01 44 1 0.25 -0.02 0.07 0.02 0.03 -0.01 -0.10 -0.17 0.07 45 1 -0.04 0.09 0.00 -0.02 -0.18 -0.06 0.01 -0.01 -0.02 46 6 0.02 0.02 -0.11 0.00 0.00 0.02 0.00 0.00 0.01 47 6 0.05 0.05 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.10 0.03 -0.03 -0.02 0.00 0.01 -0.01 0.00 0.02 49 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 56 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 58 1 -0.02 0.02 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.03 -0.01 -0.06 -0.01 0.00 -0.02 0.05 0.01 0.09 63 1 -0.02 0.00 -0.06 -0.01 0.00 -0.02 0.05 0.00 0.09 64 1 -0.02 0.00 -0.05 -0.01 0.00 -0.02 0.06 0.00 0.10 65 1 -0.04 0.00 -0.10 -0.01 0.00 -0.01 0.06 0.00 0.11 66 6 -0.04 0.01 0.05 -0.01 0.00 0.01 0.07 -0.03 -0.08 67 1 -0.02 0.03 0.04 0.00 0.00 0.01 0.07 -0.04 -0.08 68 1 -0.03 0.02 0.04 0.00 0.01 0.01 0.07 -0.03 -0.08 69 1 -0.06 0.03 0.09 -0.01 0.01 0.02 0.08 -0.04 -0.09 70 6 0.01 -0.05 0.01 0.01 -0.01 0.00 -0.04 0.10 -0.02 71 1 0.02 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.11 -0.02 72 1 0.03 -0.07 0.02 0.01 -0.02 0.00 -0.05 0.11 -0.03 73 1 0.02 -0.04 0.01 0.01 -0.02 0.01 -0.04 0.11 -0.03 74 6 0.01 -0.01 0.02 -0.04 0.04 -0.09 0.00 0.00 -0.01 75 1 0.01 -0.01 0.04 -0.06 0.04 -0.11 -0.01 0.00 -0.01 76 1 0.00 0.00 0.02 -0.04 0.03 -0.08 0.00 0.00 -0.01 77 1 0.00 0.00 0.01 -0.05 0.03 -0.09 0.00 0.00 -0.01 78 6 0.01 -0.01 -0.02 -0.06 0.02 0.08 0.00 0.00 0.00 79 1 0.01 0.00 -0.02 -0.07 0.01 0.09 -0.01 0.00 0.00 80 1 0.02 -0.01 -0.02 -0.06 0.02 0.08 0.00 0.00 0.00 81 1 0.01 -0.01 -0.04 -0.08 0.02 0.10 -0.01 0.00 0.01 82 6 -0.01 -0.01 0.00 0.10 0.05 0.02 0.01 0.00 0.00 83 1 -0.01 0.00 0.00 0.10 0.05 0.02 0.01 0.00 0.00 84 1 -0.01 0.00 0.00 0.10 0.04 0.02 0.01 0.00 0.00 85 1 -0.03 -0.01 -0.01 0.12 0.05 0.02 0.01 0.00 0.00 86 1 0.29 0.03 -0.28 -0.04 0.00 0.04 -0.02 0.00 0.03 87 1 0.15 0.00 -0.34 -0.02 0.00 0.05 -0.01 0.00 0.03 85 86 87 A A A Frequencies -- 775.7530 779.5794 781.9318 Red. masses -- 1.7165 1.5992 1.6995 Frc consts -- 0.6086 0.5726 0.6122 IR Inten -- 29.2258 98.1961 84.6587 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 5 7 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 7 6 0.00 0.00 -0.01 -0.02 -0.01 0.17 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 -0.07 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.04 -0.05 0.41 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.01 0.01 -0.10 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 -0.04 -0.06 0.53 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 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 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 6 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 -0.01 0.00 0.00 0.00 0.00 19 6 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 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 25 6 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 -0.01 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 37 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.09 0.15 0.50 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.11 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.10 0.44 41 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.08 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.05 0.18 43 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.09 0.18 0.63 45 1 0.00 0.00 -0.02 -0.07 -0.07 0.69 0.00 0.00 0.01 46 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.07 0.01 -0.33 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 -0.01 0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.05 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 0.02 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 54 6 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.05 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 56 6 -0.01 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 0.06 0.50 0.00 0.00 0.01 0.00 0.00 0.00 58 1 -0.02 0.04 0.55 0.00 0.00 0.02 0.00 0.00 0.00 59 1 -0.07 0.09 0.39 0.00 0.00 0.01 0.00 0.00 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 67 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 86 1 -0.09 -0.03 0.13 -0.01 0.00 0.01 -0.01 0.00 0.01 87 1 0.04 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 88 89 90 A A A Frequencies -- 810.9114 815.4591 820.8396 Red. masses -- 3.4286 2.5918 2.9424 Frc consts -- 1.3283 1.0154 1.1681 IR Inten -- 2.0024 3.5053 3.1087 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.00 -0.03 0.01 0.02 -0.04 4 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 5 7 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.01 0.03 0.02 6 7 0.00 0.00 0.00 -0.01 -0.04 0.02 0.01 0.04 0.00 7 6 0.00 0.00 -0.01 -0.01 0.02 0.15 -0.02 -0.03 0.19 8 6 0.00 -0.01 0.01 0.02 0.06 -0.13 0.02 0.00 -0.18 9 6 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 0.07 10 1 0.00 0.00 0.01 0.02 -0.02 -0.06 0.01 0.02 -0.07 11 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.02 -0.04 0.08 -0.01 -0.01 0.10 13 1 0.00 0.00 0.02 0.04 -0.01 -0.25 0.04 0.03 -0.28 14 6 0.00 0.00 0.00 0.02 0.01 -0.09 0.01 0.00 -0.14 15 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 16 1 0.00 0.00 -0.01 -0.02 -0.04 0.12 -0.03 -0.02 0.12 17 6 0.01 0.00 -0.01 -0.04 -0.01 0.07 0.03 0.01 -0.05 18 1 0.01 0.01 -0.01 0.00 -0.10 0.05 0.03 0.08 -0.04 19 6 0.01 0.00 -0.01 -0.10 0.04 0.05 0.07 -0.03 -0.04 20 1 0.03 -0.02 0.03 -0.30 0.15 -0.24 0.22 -0.11 0.18 21 1 -0.03 0.01 0.01 0.21 -0.08 -0.07 -0.17 0.06 0.05 22 6 0.00 0.00 0.00 -0.02 0.03 0.04 0.02 -0.02 -0.03 23 1 0.00 -0.01 0.00 0.02 0.10 0.03 -0.03 -0.07 -0.02 24 1 0.00 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.02 0.01 25 6 0.00 0.00 0.01 0.04 0.01 -0.05 -0.02 0.00 0.04 26 1 0.00 0.00 0.00 0.00 0.04 0.01 0.00 -0.02 -0.04 27 1 -0.01 -0.01 0.00 0.04 0.09 -0.04 -0.05 -0.08 0.04 28 6 -0.01 0.00 0.00 0.10 -0.02 -0.05 -0.07 0.02 0.03 29 1 -0.02 0.01 -0.02 0.32 -0.02 0.25 -0.22 0.02 -0.17 30 1 0.02 -0.01 -0.01 -0.22 0.05 0.06 0.16 -0.04 -0.04 31 6 0.00 0.00 0.01 0.03 -0.03 -0.08 -0.02 0.02 0.04 32 1 0.00 0.01 0.01 -0.04 -0.08 -0.06 0.04 0.04 0.03 33 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 34 1 0.00 0.00 0.01 0.02 0.00 -0.08 -0.03 0.01 0.12 35 6 0.00 0.00 0.00 0.00 0.02 0.03 0.01 -0.03 -0.07 36 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.01 0.01 0.06 37 1 0.00 0.00 0.01 -0.02 0.03 0.11 0.02 -0.05 -0.19 38 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 39 6 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.04 40 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.01 -0.06 41 6 0.00 0.00 0.00 0.00 0.02 0.06 0.01 -0.03 -0.10 42 6 0.00 0.00 0.00 0.01 0.00 -0.06 -0.01 0.02 0.10 43 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 -0.04 0.07 0.17 0.05 -0.09 -0.31 45 1 -0.01 -0.01 0.02 0.07 0.07 -0.39 0.03 0.05 -0.49 46 6 -0.09 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.05 0.19 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 48 1 -0.04 0.19 0.06 0.00 0.01 0.00 0.00 0.00 0.00 49 6 0.02 -0.03 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 50 6 -0.08 -0.15 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 51 6 0.14 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.00 52 6 -0.07 -0.20 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 -0.09 -0.12 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 54 6 0.20 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.08 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.09 0.12 0.01 0.00 0.01 0.00 0.00 0.00 0.00 57 1 0.17 -0.33 -0.09 0.01 -0.02 -0.02 0.00 0.01 0.02 58 1 0.25 -0.22 -0.10 0.01 -0.01 -0.02 0.00 0.00 0.01 59 1 -0.05 0.08 -0.19 0.00 0.00 -0.02 0.00 0.00 0.01 60 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 -0.01 62 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.02 63 1 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.04 0.01 0.03 64 1 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.04 0.02 0.04 65 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 67 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 69 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 70 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 71 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.02 -0.01 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 73 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.02 -0.01 74 6 0.00 0.00 -0.01 0.03 -0.02 0.06 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 -0.04 76 1 0.00 0.01 -0.01 0.05 -0.08 0.08 0.01 -0.03 0.01 77 1 0.00 0.01 -0.01 0.05 -0.09 0.10 0.00 -0.03 0.01 78 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 0.04 79 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.06 0.06 0.08 80 1 0.00 0.00 0.00 0.02 0.00 -0.02 -0.07 0.06 0.07 81 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.02 0.02 -0.04 82 6 0.01 0.00 0.00 -0.05 -0.02 -0.01 0.03 0.01 0.00 83 1 0.01 0.01 0.00 -0.08 -0.07 -0.02 0.03 0.04 0.00 84 1 0.01 0.01 0.00 -0.06 -0.06 -0.02 0.05 0.04 0.01 85 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 86 1 0.18 -0.17 0.22 0.02 -0.01 0.01 -0.01 0.00 0.01 87 1 -0.40 -0.19 -0.28 -0.02 -0.01 -0.02 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 823.5561 838.8750 844.2770 Red. masses -- 2.6201 3.1013 2.9733 Frc consts -- 1.0470 1.2859 1.2487 IR Inten -- 4.3932 52.5452 5.3726 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.01 -0.01 -0.09 0.02 0.00 0.07 -0.01 0.00 4 8 -0.02 0.01 0.03 -0.06 0.05 -0.03 -0.07 0.05 -0.04 5 7 0.01 0.02 0.01 -0.01 0.04 0.00 0.00 -0.05 -0.01 6 7 -0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.03 -0.04 0.00 7 6 -0.01 -0.02 0.05 -0.03 0.03 -0.02 0.04 -0.02 0.01 8 6 0.00 -0.02 -0.05 0.04 0.07 0.02 -0.03 -0.05 -0.01 9 6 0.00 0.00 0.02 0.07 0.03 0.01 -0.06 -0.02 -0.01 10 1 -0.01 0.02 -0.02 0.13 -0.05 0.01 -0.10 0.03 -0.01 11 6 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 12 6 -0.01 0.01 0.03 0.03 -0.06 -0.01 -0.02 0.03 0.00 13 1 0.00 0.02 -0.07 0.07 -0.06 0.01 -0.04 0.03 0.00 14 6 0.00 0.00 -0.04 -0.01 -0.05 0.01 0.02 0.04 0.00 15 6 0.01 0.01 0.00 -0.04 -0.06 -0.01 0.03 0.06 0.01 16 1 0.00 0.00 0.03 -0.12 -0.08 -0.05 0.10 0.07 0.04 17 6 0.02 0.00 -0.03 0.04 0.03 0.00 -0.03 -0.03 0.02 18 1 0.00 0.06 -0.02 0.03 0.04 0.00 -0.04 -0.06 0.02 19 6 0.06 -0.02 -0.04 0.04 -0.01 -0.01 -0.06 0.02 0.02 20 1 0.21 -0.08 0.17 0.08 -0.08 0.07 -0.15 0.06 -0.11 21 1 -0.17 0.04 0.05 -0.05 -0.01 0.02 0.08 -0.01 -0.03 22 6 0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.02 0.04 0.03 23 1 -0.02 -0.10 -0.02 0.02 -0.09 -0.02 0.01 0.06 0.02 24 1 0.00 0.01 0.05 0.00 0.03 0.07 -0.01 0.04 0.02 25 6 -0.02 0.00 0.03 -0.03 -0.01 0.01 0.03 0.02 -0.03 26 1 0.00 0.00 -0.05 -0.02 -0.03 0.07 0.02 0.02 -0.01 27 1 -0.04 -0.09 0.03 0.04 0.01 -0.01 0.03 0.06 -0.03 28 6 -0.05 0.02 0.04 -0.01 0.00 0.01 0.06 -0.02 -0.02 29 1 -0.21 0.05 -0.18 -0.03 0.04 -0.04 0.16 -0.04 0.11 30 1 0.18 -0.06 -0.04 0.06 0.02 -0.01 -0.07 0.05 0.03 31 6 -0.02 0.01 0.04 0.01 -0.02 0.02 0.01 -0.05 -0.01 32 1 0.02 0.07 0.03 0.02 0.00 0.02 0.00 -0.06 -0.01 33 6 0.00 0.02 0.00 0.01 0.06 -0.02 0.02 0.07 -0.02 34 1 0.04 -0.01 -0.18 -0.05 0.13 0.01 -0.06 0.16 0.00 35 6 -0.02 0.04 0.14 0.02 0.03 -0.02 0.02 0.04 -0.03 36 6 0.04 -0.03 -0.10 0.04 0.02 0.01 0.03 0.02 0.01 37 1 -0.02 0.10 0.32 0.06 0.00 -0.01 0.05 -0.01 -0.02 38 6 0.02 -0.01 -0.01 0.03 0.00 0.01 0.04 0.00 0.01 39 6 0.01 -0.02 -0.08 0.03 -0.04 0.02 0.04 -0.05 0.03 40 1 -0.01 0.03 0.12 0.10 -0.03 0.02 0.11 -0.04 0.02 41 6 -0.04 0.02 0.18 -0.02 -0.07 -0.01 -0.02 -0.07 -0.01 42 6 0.01 -0.06 -0.17 -0.03 0.00 0.02 -0.04 0.01 0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 -0.07 0.11 0.56 0.05 -0.01 -0.04 0.06 0.01 -0.05 45 1 -0.01 0.01 -0.12 0.02 -0.03 0.01 -0.01 0.04 0.01 46 6 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 0.01 48 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 58 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 60 6 -0.02 -0.02 0.01 -0.09 -0.08 0.01 -0.10 -0.08 0.01 61 6 0.00 -0.02 -0.01 -0.02 0.12 0.02 0.02 -0.10 -0.02 62 6 0.00 0.00 0.00 0.03 -0.01 0.11 0.03 -0.01 0.11 63 1 -0.02 -0.01 0.00 0.13 0.04 0.14 0.15 0.05 0.14 64 1 -0.02 -0.02 0.00 0.14 0.05 0.18 0.16 0.06 0.20 65 1 0.00 0.00 0.03 -0.01 0.02 -0.08 -0.01 0.02 -0.10 66 6 0.04 -0.02 -0.05 0.05 -0.05 -0.08 0.05 -0.05 -0.08 67 1 0.10 0.00 -0.08 0.15 -0.01 -0.14 0.17 -0.02 -0.15 68 1 0.11 0.00 -0.07 0.15 -0.01 -0.12 0.17 -0.01 -0.13 69 1 -0.01 0.04 0.05 -0.02 0.04 0.05 -0.03 0.05 0.06 70 6 -0.02 0.03 -0.01 -0.07 0.09 -0.02 -0.07 0.09 -0.02 71 1 -0.01 0.07 -0.01 0.00 0.24 -0.05 0.00 0.26 -0.05 72 1 0.01 -0.01 0.02 0.08 -0.09 0.02 0.09 -0.11 0.03 73 1 0.00 0.05 -0.01 -0.01 0.25 -0.04 0.00 0.26 -0.04 74 6 -0.01 0.00 -0.02 0.04 -0.02 0.10 -0.03 0.01 -0.08 75 1 0.00 0.00 0.00 -0.02 -0.01 -0.07 0.02 0.00 0.07 76 1 -0.01 0.01 -0.02 0.08 -0.11 0.12 -0.07 0.10 -0.10 77 1 -0.02 0.01 -0.03 0.09 -0.13 0.17 -0.08 0.12 -0.14 78 6 -0.02 0.00 0.03 0.07 0.01 -0.10 -0.06 -0.01 0.08 79 1 -0.03 0.03 0.05 0.12 -0.09 -0.16 -0.10 0.07 0.13 80 1 -0.04 0.03 0.04 0.13 -0.09 -0.15 -0.11 0.08 0.13 81 1 0.01 0.01 -0.01 -0.04 -0.02 0.05 0.04 0.02 -0.05 82 6 0.03 0.01 0.00 -0.12 -0.02 -0.02 0.09 0.02 0.01 83 1 0.04 0.04 0.01 -0.18 -0.19 -0.04 0.15 0.16 0.03 84 1 0.04 0.04 0.01 -0.18 -0.19 -0.05 0.14 0.16 0.04 85 1 -0.02 0.00 0.00 0.12 0.01 0.02 -0.11 -0.02 -0.02 86 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 87 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.04 94 95 96 A A A Frequencies -- 861.0677 869.8637 879.0120 Red. masses -- 1.3270 1.8002 1.4614 Frc consts -- 0.5797 0.8025 0.6653 IR Inten -- 9.4902 6.9706 28.4578 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 6 7 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.04 -0.01 0.04 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.09 -0.06 0.03 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 -0.07 -0.05 -0.04 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 -0.02 -0.17 0.07 0.00 -0.01 0.01 21 1 0.01 0.00 0.00 -0.25 -0.21 0.02 -0.02 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 0.15 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.10 -0.27 0.03 -0.02 0.02 0.01 24 1 0.00 0.00 0.00 -0.05 0.25 0.41 -0.01 -0.01 -0.02 25 6 0.00 0.00 0.00 0.12 0.08 -0.01 0.02 0.01 0.00 26 1 0.00 0.00 0.01 0.19 0.11 -0.42 0.02 0.03 -0.06 27 1 0.00 0.01 0.00 -0.08 -0.28 0.00 -0.03 -0.02 0.01 28 6 0.00 0.00 0.00 0.02 -0.08 0.03 0.00 0.00 0.00 29 1 0.01 0.01 0.01 -0.07 -0.17 -0.06 0.01 -0.01 0.01 30 1 0.00 0.00 0.00 0.07 -0.28 0.01 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 -0.04 0.00 -0.04 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 -0.09 0.01 -0.02 -0.03 0.00 0.00 33 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 34 1 -0.01 0.01 0.00 0.05 -0.04 -0.03 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 37 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 40 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 44 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.00 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 46 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.06 0.01 47 6 0.03 0.02 -0.07 0.00 0.00 0.00 0.06 0.05 -0.12 48 1 -0.09 0.04 0.28 0.01 0.00 -0.02 -0.19 0.08 0.51 49 6 -0.01 0.01 0.05 0.00 0.00 0.00 -0.01 0.02 0.07 50 6 -0.01 -0.03 -0.08 0.00 0.00 0.00 -0.02 -0.01 0.04 51 6 -0.01 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 -0.05 52 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.02 0.04 53 1 -0.06 0.08 0.44 0.00 0.01 0.03 0.01 -0.10 -0.33 54 6 0.00 0.01 0.05 0.00 0.00 0.00 0.01 0.00 -0.04 55 1 0.07 -0.09 -0.49 0.00 0.00 -0.02 -0.03 0.03 0.18 56 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.03 57 1 -0.02 0.07 0.47 0.00 0.01 0.01 0.05 -0.07 -0.13 58 1 0.04 -0.06 -0.32 0.00 0.00 -0.03 -0.04 0.07 0.35 59 1 0.00 0.03 0.10 0.00 0.00 -0.01 0.00 0.05 0.14 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.03 0.04 -0.11 0.00 0.00 0.01 0.08 0.09 -0.28 87 1 -0.12 -0.01 0.21 0.01 0.00 -0.02 -0.21 -0.02 0.43 97 98 99 A A A Frequencies -- 883.1936 894.4977 901.0338 Red. masses -- 2.3497 3.0318 4.9526 Frc consts -- 1.0799 1.4292 2.3690 IR Inten -- 40.0362 108.6116 41.9696 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.07 0.01 0.00 0.13 -0.02 0.00 -0.13 0.01 0.00 4 8 -0.06 0.04 -0.02 0.06 -0.04 0.02 0.19 -0.12 0.08 5 7 0.05 0.07 0.01 0.03 0.05 0.00 0.01 0.01 0.01 6 7 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.01 7 6 -0.02 0.01 -0.01 0.03 -0.05 0.00 -0.04 0.04 -0.01 8 6 0.04 0.01 0.01 -0.06 -0.04 -0.02 0.06 0.03 0.01 9 6 0.07 0.05 0.01 -0.10 -0.09 -0.02 0.10 0.08 0.02 10 1 0.12 -0.02 0.01 -0.18 0.02 0.00 0.18 -0.02 0.01 11 6 -0.07 0.02 0.00 0.10 -0.04 0.00 -0.09 0.03 0.00 12 6 0.00 -0.07 -0.01 -0.05 0.18 0.02 0.03 -0.15 -0.01 13 1 0.07 -0.07 0.00 -0.17 0.17 -0.01 0.14 -0.14 0.01 14 6 0.02 -0.02 0.01 -0.05 0.01 -0.01 0.04 -0.02 0.01 15 6 0.04 -0.01 0.00 0.01 -0.03 -0.01 0.01 0.01 0.01 16 1 -0.02 -0.02 0.00 0.00 -0.04 0.04 -0.01 0.01 -0.03 17 6 -0.05 0.05 -0.01 -0.02 0.05 0.01 -0.02 0.01 -0.02 18 1 -0.08 0.17 0.01 -0.06 0.16 0.03 -0.06 0.05 -0.01 19 6 -0.02 -0.05 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 0.00 20 1 0.09 -0.02 0.10 0.12 -0.02 0.11 -0.02 -0.04 0.01 21 1 -0.12 0.08 0.02 -0.13 0.07 0.03 0.01 0.06 0.00 22 6 0.03 -0.10 0.05 0.02 -0.08 0.03 0.00 -0.01 0.03 23 1 -0.22 0.27 0.11 -0.18 0.17 0.08 -0.03 0.12 0.04 24 1 -0.13 -0.24 -0.32 -0.08 -0.17 -0.23 -0.06 -0.06 -0.09 25 6 0.10 0.08 0.03 0.06 0.06 0.03 0.02 0.02 -0.02 26 1 0.06 0.23 -0.36 0.03 0.17 -0.24 0.03 0.01 -0.03 27 1 -0.32 -0.08 0.11 -0.25 -0.03 0.09 -0.04 0.07 0.00 28 6 0.01 0.03 -0.03 0.01 0.02 -0.03 0.01 -0.01 -0.01 29 1 0.07 -0.10 0.11 0.09 -0.06 0.11 0.05 -0.07 0.06 30 1 -0.14 0.00 0.02 -0.14 0.02 0.02 -0.05 0.06 0.01 31 6 -0.07 0.00 0.00 -0.04 -0.03 0.01 0.00 -0.03 0.03 32 1 -0.15 -0.08 0.02 -0.14 -0.07 0.03 0.00 -0.03 0.03 33 6 0.04 -0.02 -0.01 0.03 0.01 0.00 0.02 0.02 0.00 34 1 -0.02 0.04 0.07 0.00 0.04 0.03 0.03 0.01 -0.02 35 6 0.03 0.00 0.01 -0.02 0.02 0.00 -0.08 0.04 -0.01 36 6 0.04 0.05 -0.01 -0.08 -0.05 0.00 -0.20 -0.15 0.01 37 1 0.08 0.00 0.00 -0.13 -0.01 -0.02 -0.33 -0.03 -0.02 38 6 -0.06 0.02 -0.02 0.05 -0.01 0.01 0.15 -0.05 0.03 39 6 0.02 -0.07 0.02 -0.01 0.06 -0.02 -0.04 0.20 -0.05 40 1 0.09 -0.05 0.05 -0.07 0.04 -0.02 -0.24 0.15 -0.09 41 6 0.02 -0.03 0.01 -0.01 0.04 -0.01 -0.03 0.10 -0.02 42 6 -0.02 0.00 0.00 0.02 0.02 0.00 0.08 0.02 0.01 43 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 44 1 -0.06 0.05 0.00 0.06 0.04 0.01 0.17 0.02 0.02 45 1 -0.08 0.01 0.00 0.07 -0.12 0.00 -0.08 0.06 0.00 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.03 -0.01 -0.09 0.00 0.00 -0.02 -0.01 0.01 0.01 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.02 58 1 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 59 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 60 6 0.02 0.01 0.00 -0.04 -0.02 0.00 -0.08 -0.04 0.00 61 6 0.01 -0.03 0.00 -0.03 0.08 0.01 0.02 -0.05 -0.01 62 6 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.02 0.07 63 1 -0.03 -0.01 -0.03 0.06 0.02 0.04 0.12 0.04 0.08 64 1 -0.03 -0.02 -0.04 0.06 0.03 0.07 0.13 0.05 0.15 65 1 0.01 0.00 0.04 -0.02 0.01 -0.07 -0.04 0.02 -0.15 66 6 0.00 0.01 0.01 0.01 -0.02 -0.02 0.02 -0.04 -0.05 67 1 -0.03 0.00 0.03 0.06 0.00 -0.05 0.15 0.00 -0.12 68 1 -0.04 0.00 0.02 0.07 0.00 -0.04 0.14 0.01 -0.08 69 1 0.02 -0.02 -0.03 -0.03 0.03 0.05 -0.07 0.07 0.11 70 6 0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 71 1 0.00 -0.02 0.00 0.00 0.05 -0.01 0.01 0.09 -0.02 72 1 -0.01 0.01 0.00 0.03 -0.05 0.01 0.05 -0.10 0.03 73 1 0.00 -0.02 0.00 0.00 0.05 -0.01 0.01 0.09 -0.01 74 6 -0.01 0.00 -0.02 0.02 0.01 0.06 -0.01 -0.01 -0.04 75 1 0.02 -0.01 0.05 -0.05 0.02 -0.13 0.03 -0.01 0.10 76 1 -0.02 0.04 -0.03 0.06 -0.10 0.07 -0.04 0.07 -0.04 77 1 -0.02 0.04 -0.04 0.07 -0.12 0.12 -0.05 0.09 -0.09 78 6 -0.01 -0.01 0.02 0.03 0.02 -0.05 -0.02 -0.01 0.03 79 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 -0.06 0.05 0.08 80 1 -0.03 0.03 0.04 0.09 -0.08 -0.10 -0.06 0.06 0.07 81 1 0.03 0.00 -0.03 -0.08 -0.01 0.10 0.06 0.01 -0.06 82 6 0.01 0.00 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 83 1 0.02 0.02 0.00 -0.07 -0.08 -0.02 0.04 0.04 0.01 84 1 0.02 0.02 0.01 -0.06 -0.07 -0.02 0.03 0.04 0.01 85 1 -0.02 -0.01 0.00 0.10 0.03 0.02 -0.06 -0.02 -0.01 86 1 -0.02 -0.01 0.05 -0.01 0.00 0.01 -0.02 0.00 0.01 87 1 0.04 0.01 -0.07 0.00 0.00 0.01 -0.04 0.00 0.06 100 101 102 A A A Frequencies -- 917.6702 946.7703 947.4405 Red. masses -- 2.1774 1.7074 1.7046 Frc consts -- 1.0803 0.9017 0.9015 IR Inten -- 3.6261 1.2085 0.5871 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.02 -0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 7 -0.01 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.03 10 1 0.00 -0.01 0.04 0.00 0.00 0.02 -0.01 -0.02 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 13 1 0.03 -0.02 -0.03 0.00 0.00 -0.02 0.01 0.01 -0.14 14 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.03 17 6 0.00 -0.03 0.12 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.06 -0.12 0.10 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.02 0.08 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.20 0.38 0.06 0.02 0.00 0.02 -0.01 0.00 -0.01 21 1 -0.17 -0.11 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 22 6 0.06 -0.05 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 -0.24 -0.08 -0.02 -0.01 0.00 0.01 0.01 0.00 24 1 0.26 0.04 0.01 0.02 0.01 0.00 0.00 0.00 0.00 25 6 -0.05 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.00 26 1 -0.15 0.19 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.18 -0.23 0.14 -0.02 0.00 0.01 0.01 0.00 0.00 28 6 0.02 0.09 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.09 0.41 -0.05 0.03 0.01 0.02 -0.01 0.00 -0.01 30 1 -0.01 -0.15 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 31 6 -0.02 -0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.17 -0.07 -0.07 -0.01 -0.01 0.00 0.01 0.00 0.00 33 6 0.01 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 34 1 0.06 -0.02 -0.19 -0.02 0.02 0.06 0.00 0.00 -0.01 35 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.02 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 37 1 -0.03 0.01 0.04 0.02 -0.05 -0.15 0.00 0.01 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 40 1 0.01 -0.02 -0.07 -0.03 0.05 0.17 0.00 0.00 -0.02 41 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.01 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.01 46 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.00 0.01 0.13 0.00 0.00 -0.01 61 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 0.13 62 6 0.00 0.00 0.01 -0.11 -0.03 -0.08 0.01 0.01 0.01 63 1 0.01 0.00 0.01 0.07 0.05 -0.11 -0.01 -0.01 0.00 64 1 0.02 0.01 0.02 0.11 0.08 0.06 0.00 -0.01 0.01 65 1 0.00 0.00 -0.02 -0.16 0.00 -0.42 0.02 -0.01 0.05 66 6 0.00 0.00 0.00 0.11 -0.02 -0.03 -0.01 0.00 0.00 67 1 0.01 0.00 -0.01 -0.19 0.01 0.12 0.03 -0.01 -0.02 68 1 0.01 0.00 0.00 0.02 -0.09 -0.20 -0.01 0.01 0.03 69 1 -0.01 0.01 0.01 0.16 -0.10 -0.32 -0.01 0.01 0.03 70 6 0.00 0.00 0.00 -0.01 0.04 0.08 0.00 -0.01 -0.01 71 1 0.00 0.02 0.00 0.14 -0.40 -0.01 -0.01 0.05 0.00 72 1 0.01 -0.02 0.00 -0.03 0.06 -0.16 0.01 -0.02 0.02 73 1 0.00 0.01 0.00 -0.16 0.33 -0.19 0.02 -0.03 0.02 74 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.08 -0.07 75 1 0.01 0.00 0.02 -0.01 0.01 -0.04 -0.12 0.11 -0.37 76 1 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.04 -0.16 77 1 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.07 -0.13 0.08 78 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.09 -0.07 -0.06 79 1 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.08 0.12 0.09 80 1 -0.01 0.01 0.01 0.00 0.01 -0.02 0.02 0.09 -0.12 81 1 0.01 0.00 -0.01 0.02 0.00 -0.04 0.22 -0.02 -0.37 82 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.10 83 1 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.36 -0.17 -0.18 84 1 0.01 0.01 0.00 0.04 0.02 0.00 0.39 0.20 -0.04 85 1 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.03 -0.15 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 951.1735 951.8916 955.1232 Red. masses -- 1.6914 1.6840 1.7046 Frc consts -- 0.9016 0.8990 0.9162 IR Inten -- 8.0030 10.5242 12.3666 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.06 0.01 6 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 7 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 9 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 10 1 -0.02 0.00 0.02 0.01 0.00 0.01 0.01 0.00 -0.06 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 13 1 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.02 0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.03 -0.01 0.02 16 1 -0.02 -0.01 0.02 0.02 0.02 0.01 -0.01 -0.01 -0.09 17 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.04 0.01 -0.05 18 1 -0.04 0.04 0.03 -0.01 -0.01 0.00 0.11 -0.09 -0.10 19 6 0.02 0.00 -0.03 0.00 0.00 0.00 -0.04 0.00 0.09 20 1 0.08 -0.04 0.07 0.00 0.01 0.00 -0.24 0.09 -0.21 21 1 -0.09 0.02 0.02 0.00 0.01 0.00 0.30 -0.06 -0.04 22 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 23 1 -0.07 0.00 0.02 0.00 0.00 0.00 0.20 0.02 -0.07 24 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.10 -0.06 0.01 25 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.02 26 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 0.11 -0.02 27 1 -0.05 0.05 0.02 0.00 0.01 0.00 0.16 -0.16 -0.07 28 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.03 0.09 29 1 0.09 -0.02 0.08 0.01 0.01 0.00 -0.27 0.05 -0.25 30 1 -0.09 0.04 0.01 0.00 0.01 0.00 0.30 -0.12 -0.03 31 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.04 0.01 -0.04 32 1 -0.05 -0.01 0.03 0.00 0.00 0.00 0.15 0.03 -0.09 33 6 0.00 0.01 -0.02 0.00 0.02 0.00 0.02 0.00 0.06 34 1 -0.02 0.03 0.04 0.00 0.03 -0.02 0.08 -0.03 -0.20 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 36 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 37 1 0.01 -0.01 -0.01 -0.01 0.01 0.05 -0.05 0.05 0.21 38 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 39 6 0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 0.01 0.04 40 1 -0.01 0.01 0.01 0.00 0.00 -0.05 0.04 -0.06 -0.21 41 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 42 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.03 0.02 0.00 -0.02 0.00 0.02 0.02 -0.09 45 1 0.02 0.03 0.01 -0.01 -0.01 0.00 -0.03 -0.04 -0.04 46 6 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 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 0.01 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 60 6 0.06 -0.06 0.00 0.07 -0.08 0.01 0.01 -0.02 0.02 61 6 0.10 0.01 0.02 -0.09 -0.01 -0.01 0.03 0.01 0.01 62 6 0.01 -0.04 -0.03 0.01 -0.05 -0.03 -0.02 -0.02 -0.01 63 1 0.07 0.05 0.18 0.10 0.06 0.21 0.06 0.03 0.05 64 1 -0.11 0.05 -0.16 -0.10 0.07 -0.17 0.02 0.04 0.00 65 1 -0.08 0.06 -0.05 -0.11 0.07 -0.11 -0.06 0.02 -0.12 66 6 -0.03 -0.03 0.06 -0.02 -0.04 0.08 0.01 -0.01 0.01 67 1 -0.12 0.14 0.11 -0.16 0.16 0.15 -0.07 0.04 0.05 68 1 0.14 0.00 -0.18 0.17 -0.01 -0.24 0.05 -0.02 -0.09 69 1 -0.16 0.12 0.10 -0.18 0.15 0.09 -0.02 0.02 -0.02 70 6 0.01 0.08 -0.03 0.01 0.10 -0.04 0.00 0.03 0.00 71 1 -0.11 0.04 0.02 -0.13 0.04 0.03 -0.01 -0.03 0.00 72 1 -0.15 0.28 -0.04 -0.18 0.33 -0.05 -0.04 0.07 -0.04 73 1 -0.04 -0.12 0.03 -0.05 -0.13 0.02 -0.03 0.02 -0.02 74 6 0.03 0.05 -0.05 -0.02 -0.04 0.04 0.01 0.02 -0.01 75 1 -0.16 0.03 -0.13 0.13 -0.03 0.12 -0.06 0.02 -0.08 76 1 0.05 -0.12 0.20 -0.05 0.11 -0.17 0.03 -0.06 0.07 77 1 -0.15 0.02 -0.18 0.12 -0.01 0.14 -0.03 -0.02 -0.03 78 6 0.02 0.03 0.06 -0.02 -0.03 -0.06 0.01 0.01 0.02 79 1 -0.21 -0.01 0.16 0.19 0.01 -0.15 -0.07 -0.01 0.04 80 1 0.10 -0.07 -0.24 -0.10 0.07 0.23 0.05 -0.03 -0.10 81 1 -0.17 0.00 0.06 0.17 0.00 -0.06 -0.07 0.00 0.03 82 6 -0.06 -0.08 -0.02 0.06 0.07 0.02 -0.02 -0.02 0.00 83 1 -0.04 0.09 -0.02 0.01 -0.09 0.00 -0.02 0.02 -0.01 84 1 -0.02 0.10 0.03 0.05 -0.07 -0.03 -0.01 0.02 0.01 85 1 -0.35 -0.13 -0.06 0.31 0.12 0.04 -0.09 -0.04 -0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.03 106 107 108 A A A Frequencies -- 961.1027 962.2450 963.0878 Red. masses -- 1.3896 1.3668 1.3440 Frc consts -- 0.7563 0.7456 0.7345 IR Inten -- 1.1192 5.1766 1.8409 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 7 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.12 10 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.07 -0.07 0.64 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.10 13 1 0.00 -0.01 0.01 0.00 0.00 0.02 0.06 0.06 -0.62 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.18 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.08 0.07 0.04 -0.02 0.01 0.01 0.02 0.01 -0.02 19 6 0.02 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 20 1 0.09 -0.08 0.09 0.02 -0.02 0.02 -0.03 -0.01 -0.02 21 1 -0.10 0.06 0.02 -0.02 0.01 0.00 0.03 0.01 0.00 22 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.07 0.03 0.04 -0.02 0.00 0.01 0.03 0.02 0.00 24 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 25 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 0.02 -0.06 0.03 0.00 -0.01 0.00 0.01 -0.01 0.01 27 1 -0.04 0.10 0.01 -0.01 0.02 0.00 0.03 0.00 -0.01 28 6 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 29 1 0.09 -0.06 0.10 0.02 -0.01 0.02 -0.04 -0.01 -0.03 30 1 -0.11 0.06 0.01 -0.02 0.01 0.00 0.04 0.00 0.00 31 6 0.02 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 32 1 -0.05 0.02 0.05 -0.01 0.01 0.01 0.04 0.01 -0.01 33 6 -0.03 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 34 1 0.07 -0.07 -0.23 0.01 -0.01 -0.05 0.00 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.03 -0.02 -0.09 0.01 0.00 -0.02 0.00 0.00 -0.01 37 1 -0.07 0.16 0.55 -0.02 0.04 0.12 -0.01 0.01 0.03 38 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 0.02 0.10 0.00 0.01 0.02 0.00 0.00 0.01 40 1 0.08 -0.14 -0.54 0.02 -0.03 -0.12 0.01 -0.01 -0.03 41 6 0.00 -0.02 -0.04 0.00 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 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.02 -0.06 -0.15 0.00 -0.01 -0.03 0.00 0.00 -0.01 45 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.19 46 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 48 1 0.00 -0.01 0.01 -0.03 0.03 -0.05 0.00 0.00 0.00 49 6 0.00 0.00 -0.01 -0.01 0.02 0.05 0.00 0.00 0.00 50 6 0.00 0.01 0.02 0.00 -0.02 -0.09 0.00 0.00 0.00 51 6 0.00 0.00 0.02 0.01 -0.02 -0.09 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 53 1 0.01 -0.03 -0.11 -0.06 0.13 0.54 0.00 0.00 0.01 54 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 1 0.02 -0.02 -0.11 -0.08 0.09 0.50 0.00 0.00 0.01 56 6 0.00 0.00 -0.02 0.00 0.02 0.09 0.00 0.00 0.00 57 1 0.00 0.01 0.02 0.00 -0.04 -0.12 0.00 0.00 0.00 58 1 0.00 0.00 0.02 0.02 0.00 -0.09 0.00 0.00 0.00 59 1 -0.02 0.02 0.11 0.08 -0.09 -0.50 0.00 0.00 -0.01 60 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 0.01 -0.05 0.01 0.01 0.02 0.01 0.00 0.01 64 1 0.06 0.02 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 65 1 -0.02 -0.01 -0.09 -0.01 0.01 -0.02 0.00 0.00 -0.01 66 6 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.07 -0.02 0.05 0.00 -0.02 0.00 0.01 -0.01 -0.01 68 1 -0.06 -0.02 0.00 -0.02 0.00 0.02 -0.01 0.00 0.01 69 1 0.07 -0.05 -0.12 0.02 -0.02 -0.02 0.01 -0.01 0.00 70 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 71 1 0.02 -0.05 0.00 0.02 -0.04 0.00 0.01 -0.01 0.00 72 1 0.02 -0.03 -0.04 0.01 -0.01 -0.02 0.00 0.00 -0.01 73 1 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 0.01 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 75 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.03 -0.03 0.12 76 1 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.02 0.03 0.04 77 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.07 -0.07 78 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 79 1 -0.01 0.01 0.01 0.01 0.00 -0.01 0.05 -0.06 -0.06 80 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.05 0.02 81 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.06 0.00 0.12 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 83 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.01 84 1 -0.01 0.00 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 85 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 86 1 0.00 -0.01 0.03 -0.02 0.04 -0.11 0.00 0.00 -0.01 87 1 0.01 0.00 -0.05 -0.03 0.03 0.18 0.00 0.00 0.01 109 110 111 A A A Frequencies -- 968.6264 969.9901 986.7279 Red. masses -- 1.2088 1.2090 2.2384 Frc consts -- 0.6682 0.6702 1.2841 IR Inten -- 0.2098 0.1546 8.6270 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 10 1 0.00 0.00 -0.05 0.00 0.00 0.01 -0.02 -0.03 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 16 1 0.00 0.00 -0.02 0.01 0.00 0.00 0.03 -0.02 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.07 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.05 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.10 0.06 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.22 0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.04 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.08 -0.07 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.09 0.14 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.09 -0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.32 0.11 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.03 -0.07 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.13 0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.23 0.06 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.06 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 0.01 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.06 34 1 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.14 -0.08 -0.25 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 37 1 0.00 0.01 0.02 0.00 0.01 0.02 0.02 -0.02 -0.08 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 40 1 0.00 -0.01 -0.02 0.00 0.00 -0.02 -0.02 0.05 0.15 41 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.05 45 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 0.04 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 56 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.00 0.01 0.03 0.00 0.00 0.02 0.00 0.00 0.01 60 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 61 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 62 6 0.02 -0.02 -0.01 0.05 -0.05 -0.02 0.01 0.01 -0.01 63 1 0.03 0.03 0.16 0.08 0.07 0.37 -0.04 -0.02 -0.03 64 1 -0.10 0.04 -0.13 -0.23 0.08 -0.32 -0.02 -0.02 -0.02 65 1 -0.04 0.05 0.03 -0.10 0.12 0.07 0.03 -0.01 0.06 66 6 -0.02 0.01 -0.02 -0.05 0.03 -0.03 0.00 0.01 0.00 67 1 0.11 -0.06 -0.09 0.25 -0.14 -0.18 -0.01 -0.01 0.01 68 1 -0.05 0.03 0.14 -0.12 0.06 0.30 -0.02 0.00 0.01 69 1 0.02 -0.03 0.07 0.04 -0.05 0.14 0.02 -0.01 -0.02 70 6 0.00 0.01 0.03 -0.01 0.03 0.06 0.00 0.00 0.00 71 1 0.06 -0.14 -0.01 0.12 -0.29 -0.02 0.00 0.00 0.00 72 1 0.00 0.00 -0.07 -0.01 0.02 -0.14 0.00 0.00 0.01 73 1 -0.05 0.12 -0.07 -0.12 0.25 -0.16 0.00 -0.01 0.00 74 6 0.07 0.00 -0.02 -0.03 0.00 0.01 -0.01 -0.01 -0.01 75 1 -0.13 -0.03 0.08 0.06 0.02 -0.05 0.04 -0.01 0.06 76 1 0.05 -0.12 0.35 -0.02 0.05 -0.16 -0.02 0.04 -0.04 77 1 -0.24 0.10 -0.27 0.11 -0.05 0.13 0.00 0.04 -0.02 78 6 -0.06 0.01 -0.03 0.03 0.00 0.01 0.00 -0.01 0.00 79 1 0.28 -0.04 -0.22 -0.13 0.01 0.10 -0.01 0.03 0.02 80 1 -0.11 0.02 0.33 0.05 -0.01 -0.15 -0.03 0.03 0.03 81 1 0.09 0.01 0.14 -0.04 0.00 -0.06 0.04 0.00 -0.05 82 6 -0.01 -0.01 0.06 0.01 0.01 -0.03 0.00 0.00 0.00 83 1 -0.27 -0.11 -0.14 0.12 0.05 0.06 0.01 0.00 0.00 84 1 0.28 0.14 -0.04 -0.12 -0.06 0.02 0.00 0.00 0.00 85 1 0.00 0.01 -0.14 0.00 0.00 0.06 0.00 0.00 0.00 86 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 87 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 112 113 114 A A A Frequencies -- 991.6730 998.1447 1001.9386 Red. masses -- 1.6011 1.3872 1.3730 Frc consts -- 0.9277 0.8143 0.8121 IR Inten -- 8.7528 6.4894 1.6984 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 6 7 -0.02 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 9 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.10 10 1 -0.01 -0.01 0.00 0.00 0.00 0.02 0.06 0.07 -0.55 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.34 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 15 6 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 -0.08 16 1 0.01 -0.01 -0.01 0.01 0.01 -0.03 0.00 -0.06 0.41 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.06 -0.05 -0.02 -0.01 0.01 0.00 0.03 0.03 -0.01 19 6 0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.08 -0.02 0.00 0.01 0.02 0.00 0.02 0.04 0.00 22 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 23 1 0.03 -0.09 -0.05 0.01 0.01 0.00 0.02 0.02 0.00 24 1 -0.06 0.00 0.07 -0.02 -0.01 0.00 -0.05 -0.02 0.00 25 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 26 1 -0.10 0.14 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 27 1 0.02 -0.08 0.00 0.01 0.00 -0.01 0.02 0.02 -0.02 28 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 29 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.03 -0.01 30 1 0.03 -0.10 0.01 0.01 -0.01 0.00 0.03 -0.01 0.00 31 6 -0.03 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 0.00 -0.07 -0.04 -0.01 0.00 0.00 0.03 0.01 -0.01 33 6 0.06 -0.02 -0.15 -0.01 0.00 0.01 0.00 0.00 0.00 34 1 -0.23 0.23 0.72 0.02 -0.02 -0.07 0.01 0.00 -0.01 35 6 -0.01 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 0.04 0.11 0.00 0.01 0.02 0.00 0.00 0.00 38 6 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 39 6 -0.01 0.04 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 0.06 -0.06 -0.37 -0.01 0.02 0.07 0.00 0.00 0.01 41 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 44 1 -0.03 0.03 0.20 0.01 -0.01 -0.06 0.00 -0.01 -0.01 45 1 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.06 0.58 46 6 -0.01 0.01 0.00 -0.05 0.09 0.03 0.00 0.00 0.00 47 6 0.00 -0.01 -0.01 0.03 -0.05 -0.09 0.00 0.00 0.00 48 1 0.00 -0.01 0.08 0.00 -0.12 0.61 0.00 0.00 0.02 49 6 0.00 0.00 0.01 0.01 -0.03 0.05 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.01 0.00 0.01 0.05 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.02 0.02 0.05 0.19 0.00 0.00 0.01 54 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 57 1 0.00 0.01 -0.02 -0.02 0.03 -0.16 0.00 0.00 0.00 58 1 -0.01 0.00 0.01 -0.04 0.01 0.16 0.00 0.00 0.01 59 1 0.00 0.00 -0.01 -0.03 -0.03 -0.08 0.00 0.00 0.00 60 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.03 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 68 1 -0.06 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 69 1 0.05 -0.04 -0.06 -0.01 0.01 0.01 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 75 1 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.06 76 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.04 0.03 77 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.02 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 80 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.02 81 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.03 0.00 -0.04 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 86 1 0.01 -0.02 0.05 0.02 -0.15 0.40 0.01 0.00 0.00 87 1 -0.01 -0.01 -0.06 -0.01 -0.09 -0.51 0.00 0.00 -0.01 115 116 117 A A A Frequencies -- 1006.1274 1008.0834 1009.3504 Red. masses -- 3.1327 1.9262 1.7884 Frc consts -- 1.8684 1.1533 1.0735 IR Inten -- 17.7460 2.4874 5.7300 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 8 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 5 7 -0.04 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 7 0.02 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.03 -0.02 7 6 0.07 0.16 0.01 -0.01 -0.04 0.00 0.01 0.03 0.00 8 6 0.04 0.19 0.03 -0.01 -0.04 -0.01 0.01 0.03 0.00 9 6 -0.11 -0.06 -0.01 0.02 0.02 0.00 -0.02 -0.01 0.00 10 1 -0.07 -0.10 -0.06 0.02 0.03 0.00 -0.01 -0.02 -0.01 11 6 0.09 -0.02 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 12 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.02 0.02 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 14 6 -0.04 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 -0.07 -0.17 -0.04 0.01 0.04 0.01 0.00 -0.03 -0.01 16 1 -0.21 -0.21 -0.02 0.06 0.06 -0.02 -0.05 -0.05 0.01 17 6 0.04 0.08 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 18 1 0.07 0.09 0.00 -0.03 -0.01 0.01 -0.01 0.03 0.00 19 6 -0.01 -0.04 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.00 20 1 -0.06 -0.17 0.00 0.06 0.05 0.02 -0.05 -0.07 0.00 21 1 0.00 -0.10 0.00 0.00 0.06 0.01 -0.02 -0.02 -0.01 22 6 0.01 -0.01 0.01 -0.02 0.00 0.00 0.02 0.00 0.01 23 1 0.02 0.01 0.01 -0.02 -0.02 0.00 0.02 0.04 0.01 24 1 0.03 -0.01 -0.02 -0.06 -0.01 0.02 0.04 0.00 -0.03 25 6 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 26 1 0.07 -0.07 -0.03 -0.04 0.04 0.02 0.05 -0.06 -0.01 27 1 0.02 -0.05 0.00 -0.01 0.03 -0.01 0.01 0.00 0.00 28 6 -0.04 0.03 0.00 0.00 -0.03 -0.01 0.00 0.03 0.01 29 1 -0.08 0.04 -0.05 0.01 -0.11 0.03 0.00 0.09 -0.02 30 1 0.01 0.00 -0.02 -0.06 -0.08 0.01 0.05 0.08 -0.01 31 6 0.01 0.03 -0.01 0.01 0.04 0.00 0.00 -0.04 0.01 32 1 0.03 0.02 -0.01 -0.02 0.04 0.01 0.01 0.00 0.01 33 6 -0.01 -0.08 0.02 -0.04 -0.10 0.04 0.01 0.10 0.04 34 1 0.02 -0.12 0.03 0.07 -0.23 -0.05 0.06 0.09 -0.31 35 6 0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.01 -0.03 36 6 -0.01 0.01 0.00 -0.01 0.03 0.06 -0.01 0.01 0.08 37 1 0.00 -0.01 0.00 0.08 -0.12 -0.37 0.06 -0.12 -0.43 38 6 -0.03 0.02 -0.01 -0.03 0.00 -0.10 0.05 -0.04 -0.08 39 6 0.02 -0.05 0.02 0.01 -0.05 0.09 -0.03 0.07 0.05 40 1 0.00 -0.05 0.00 0.05 -0.17 -0.38 0.07 -0.03 -0.38 41 6 0.04 0.07 -0.01 0.06 0.09 -0.02 -0.05 -0.09 0.01 42 6 0.03 0.07 -0.02 0.03 0.09 -0.04 -0.03 -0.08 0.01 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.12 -0.02 -0.07 0.27 0.46 -0.07 0.01 0.53 45 1 0.16 0.18 0.07 -0.03 -0.03 0.00 0.02 0.02 0.01 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.05 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.03 0.00 0.00 0.02 0.00 0.00 0.01 54 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 55 1 0.00 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 57 1 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.01 0.01 58 1 -0.01 0.00 0.02 -0.01 0.01 0.04 -0.01 0.01 0.04 59 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 60 6 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 0.03 0.00 0.00 61 6 0.03 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 62 6 -0.01 -0.02 0.02 -0.02 -0.03 0.03 0.02 0.02 -0.02 63 1 0.08 0.04 0.07 0.13 0.05 0.09 -0.08 -0.03 -0.05 64 1 0.05 0.05 0.04 0.09 0.08 0.09 -0.06 -0.05 -0.06 65 1 -0.06 0.03 -0.13 -0.09 0.03 -0.22 0.06 -0.01 0.14 66 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.02 0.03 0.02 67 1 0.08 0.01 -0.06 0.08 0.02 -0.06 -0.10 -0.03 0.08 68 1 0.08 0.01 -0.03 0.08 0.01 -0.03 -0.12 -0.02 0.05 69 1 -0.08 0.07 0.11 -0.08 0.06 0.11 0.11 -0.08 -0.15 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 1 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 72 1 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.02 -0.01 73 1 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.03 0.00 74 6 -0.01 -0.05 -0.05 0.00 0.01 0.01 0.00 -0.01 -0.01 75 1 0.14 -0.06 0.27 -0.03 0.02 -0.07 0.02 -0.01 0.05 76 1 -0.10 0.17 -0.12 0.02 -0.04 0.02 -0.02 0.03 -0.01 77 1 -0.03 0.16 -0.10 0.01 -0.04 0.03 -0.01 0.03 -0.03 78 6 -0.01 -0.07 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 79 1 -0.10 0.15 0.16 0.01 -0.03 -0.03 -0.01 0.02 0.02 80 1 -0.13 0.15 0.11 0.03 -0.03 -0.03 -0.02 0.02 0.02 81 1 0.22 0.00 -0.29 -0.04 0.00 0.06 0.03 0.00 -0.04 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.01 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 84 1 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 85 1 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.04 87 1 0.00 -0.01 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.04 118 119 120 A A A Frequencies -- 1013.8861 1014.5740 1018.8761 Red. masses -- 1.4680 1.3915 5.5995 Frc consts -- 0.8891 0.8439 3.4249 IR Inten -- 10.3668 0.8800 10.0211 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 0.17 0.00 0.00 0.01 0.00 0.00 0.01 11 6 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.02 -0.04 0.37 0.00 0.00 0.03 0.00 0.00 0.02 14 6 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.03 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 -0.01 -0.13 0.79 0.00 -0.01 0.06 0.00 -0.01 0.06 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.07 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.07 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.05 -0.05 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.02 35 6 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 -0.01 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 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 41 6 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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 44 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 45 1 0.03 0.03 -0.31 0.00 0.00 -0.02 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.01 -0.01 47 6 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.02 0.00 48 1 0.00 0.00 0.00 -0.01 -0.03 0.18 0.04 0.00 -0.04 49 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 50 6 0.00 0.00 -0.01 -0.02 0.01 0.07 0.37 0.09 0.04 51 6 0.00 0.01 0.01 0.02 0.00 -0.09 -0.17 -0.34 0.02 52 6 0.00 0.00 0.01 0.02 0.00 -0.09 -0.04 -0.07 -0.01 53 1 -0.01 0.01 0.04 0.03 -0.10 -0.38 0.37 0.22 -0.10 54 6 0.00 0.00 -0.01 -0.02 0.01 0.09 0.07 0.02 0.03 55 1 0.01 0.00 -0.04 -0.05 0.10 0.46 -0.30 -0.30 0.07 56 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.20 0.26 -0.07 57 1 0.01 -0.01 -0.05 -0.04 0.13 0.50 -0.10 -0.01 0.15 58 1 -0.01 0.01 0.05 0.05 -0.11 -0.48 0.07 0.07 -0.10 59 1 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.20 0.27 -0.11 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 -0.01 0.01 -0.03 0.08 0.03 0.01 -0.06 87 1 0.00 0.00 0.00 -0.01 -0.03 -0.13 -0.06 0.00 0.09 121 122 123 A A A Frequencies -- 1033.8852 1050.7693 1051.6458 Red. masses -- 1.3237 1.5025 1.4911 Frc consts -- 0.8336 0.9774 0.9716 IR Inten -- 0.4398 1.5828 0.7099 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 8 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.01 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 13 1 0.00 0.00 0.00 0.03 0.02 0.00 0.09 0.04 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.04 0.01 17 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 18 1 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.01 -0.04 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.02 0.04 0.00 0.00 -0.03 0.01 30 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.00 34 1 0.00 0.00 -0.01 -0.01 0.06 -0.03 0.00 -0.03 0.01 35 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 37 1 0.00 -0.01 -0.02 -0.04 0.08 -0.04 0.02 -0.02 0.02 38 6 0.00 0.00 0.00 0.04 -0.01 0.01 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 40 1 0.01 0.00 -0.01 -0.02 -0.03 0.01 0.00 0.00 -0.02 41 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.02 0.01 -0.01 42 6 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.03 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.01 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.06 0.19 0.00 -0.01 0.01 0.00 0.00 0.00 54 6 0.00 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.06 0.05 0.22 0.01 0.00 0.00 0.00 0.00 0.00 56 6 0.01 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.10 -0.49 0.01 0.00 0.00 0.00 0.00 0.00 58 1 0.07 -0.07 -0.49 0.00 -0.01 0.00 0.00 0.00 0.00 59 1 -0.08 0.11 0.59 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 -0.04 0.05 -0.02 0.01 -0.02 0.01 61 6 0.00 0.00 0.00 0.02 0.01 0.00 0.06 0.01 0.01 62 6 0.00 0.00 0.00 -0.05 0.00 0.05 0.02 0.01 -0.02 63 1 0.00 0.00 0.00 0.08 0.02 -0.10 -0.06 -0.02 0.00 64 1 0.00 0.00 0.00 0.21 0.04 0.26 -0.08 -0.03 -0.10 65 1 0.00 0.00 0.00 -0.03 -0.03 -0.21 0.03 0.00 0.11 66 6 0.00 0.00 0.00 -0.04 0.01 -0.05 0.01 -0.02 0.02 67 1 0.00 0.00 0.00 0.22 -0.08 -0.19 -0.06 0.04 0.05 68 1 -0.01 0.00 0.01 -0.01 0.05 0.15 0.05 -0.02 -0.08 69 1 0.00 0.00 0.00 -0.02 0.01 0.14 -0.02 0.02 -0.01 70 6 0.00 0.00 0.00 0.12 0.01 0.01 -0.04 0.00 0.01 71 1 0.00 0.00 0.00 -0.10 -0.32 0.10 0.05 0.08 -0.03 72 1 0.00 0.00 0.00 -0.23 0.43 -0.10 0.08 -0.15 0.02 73 1 0.00 0.00 0.00 -0.06 -0.38 0.02 0.01 0.16 -0.02 74 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 -0.02 -0.05 75 1 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 -0.05 0.18 76 1 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.04 0.13 77 1 0.00 0.00 0.00 -0.06 0.05 -0.08 -0.16 0.16 -0.23 78 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.03 -0.03 0.05 79 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.20 0.10 0.21 80 1 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 0.06 -0.12 81 1 0.00 0.00 0.00 0.03 0.00 -0.08 0.03 -0.01 -0.17 82 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.09 0.08 0.00 83 1 0.00 0.00 0.00 -0.05 -0.11 0.00 -0.18 -0.32 -0.02 84 1 0.00 0.00 0.00 -0.07 -0.11 -0.03 -0.16 -0.31 -0.10 85 1 0.00 0.00 0.00 0.16 0.06 0.03 0.46 0.17 0.08 86 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1058.0210 1058.5256 1061.2420 Red. masses -- 1.4839 1.9606 1.3926 Frc consts -- 0.9787 1.2943 0.9241 IR Inten -- 0.5945 3.5042 0.5298 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.01 0.00 0.04 0.00 0.00 -0.02 0.00 0.01 -0.03 9 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.01 -0.01 0.10 0.01 0.00 -0.06 0.01 0.02 -0.08 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 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 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 17 6 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 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 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 6 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 0.01 -0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 -0.01 0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 40 1 0.01 -0.02 -0.08 0.00 0.01 0.03 0.01 -0.03 -0.09 41 6 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 43 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 45 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 46 6 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 48 1 -0.02 0.00 0.03 -0.05 0.00 0.08 0.00 0.00 -0.01 49 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.02 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 51 6 -0.02 0.01 0.00 -0.06 0.01 -0.01 0.00 0.00 0.00 52 6 -0.04 -0.04 0.00 -0.11 -0.11 0.00 0.01 0.01 0.00 53 1 -0.01 0.12 -0.04 -0.03 0.31 -0.10 0.00 -0.02 0.01 54 6 0.06 0.03 0.00 0.14 0.08 0.00 -0.01 -0.01 0.00 55 1 -0.13 0.05 -0.03 -0.33 0.12 -0.08 0.02 -0.01 0.01 56 6 0.03 -0.04 0.01 0.08 -0.11 0.03 0.00 0.01 0.00 57 1 -0.17 0.00 0.00 -0.42 0.00 0.01 0.02 0.00 -0.01 58 1 0.04 0.17 -0.02 0.10 0.41 -0.05 -0.01 -0.03 0.00 59 1 0.03 -0.05 0.01 0.07 -0.14 0.02 -0.01 0.01 0.00 60 6 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.01 0.02 0.04 61 6 0.00 0.01 -0.04 0.00 0.00 0.03 -0.01 -0.01 0.03 62 6 0.01 0.05 -0.03 -0.01 -0.02 0.01 0.01 0.07 -0.04 63 1 -0.16 -0.07 -0.18 0.07 0.03 0.06 -0.21 -0.09 -0.24 64 1 -0.06 -0.10 -0.03 0.03 0.04 0.03 -0.06 -0.13 -0.02 65 1 0.11 -0.04 0.21 -0.05 0.01 -0.11 0.15 -0.06 0.27 66 6 -0.01 -0.06 -0.02 0.00 0.03 0.00 -0.02 -0.08 -0.02 67 1 0.09 0.08 -0.07 -0.03 -0.04 0.02 0.14 0.09 -0.11 68 1 0.21 0.01 -0.14 -0.08 0.00 0.06 0.27 0.01 -0.18 69 1 -0.15 0.12 0.18 0.06 -0.05 -0.07 -0.21 0.16 0.24 70 6 0.00 0.01 0.04 0.00 0.00 -0.02 0.01 0.01 0.05 71 1 0.05 -0.16 0.00 -0.03 0.05 0.00 0.06 -0.22 0.01 72 1 -0.01 0.02 -0.06 -0.01 0.01 0.02 -0.02 0.05 -0.08 73 1 -0.06 0.10 -0.06 0.02 -0.06 0.03 -0.08 0.10 -0.08 74 6 0.03 0.06 0.04 -0.02 -0.04 -0.03 -0.03 -0.05 -0.03 75 1 -0.16 0.07 -0.27 0.10 -0.04 0.16 0.13 -0.05 0.20 76 1 0.12 -0.21 0.18 -0.07 0.12 -0.11 -0.10 0.17 -0.17 77 1 0.01 -0.16 0.07 0.00 0.10 -0.04 0.02 0.12 -0.02 78 6 -0.04 -0.06 0.01 0.02 0.04 -0.01 0.03 0.06 -0.01 79 1 0.02 0.13 0.06 -0.01 -0.08 -0.04 0.03 -0.12 -0.08 80 1 -0.17 0.15 0.21 0.10 -0.09 -0.13 0.14 -0.13 -0.17 81 1 0.21 0.00 -0.21 -0.13 0.00 0.13 -0.19 0.00 0.20 82 6 0.01 0.00 -0.05 -0.01 0.00 0.03 0.01 -0.01 0.04 83 1 0.16 0.09 0.07 -0.10 -0.05 -0.04 -0.11 -0.03 -0.05 84 1 -0.15 -0.06 0.02 0.09 0.04 -0.01 0.15 0.10 0.00 85 1 -0.04 -0.02 0.06 0.02 0.01 -0.04 -0.03 -0.01 -0.06 86 1 -0.02 0.00 0.02 -0.06 0.00 0.04 0.01 0.00 0.00 87 1 0.06 0.01 -0.04 0.15 0.03 -0.10 -0.01 0.00 0.01 127 128 129 A A A Frequencies -- 1073.6335 1078.0885 1090.7654 Red. masses -- 2.1783 3.9498 1.2859 Frc consts -- 1.4794 2.7048 0.9014 IR Inten -- 9.8655 72.4360 4.1029 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 7 -0.04 -0.07 -0.04 0.06 0.17 0.06 0.00 0.00 0.00 6 7 -0.01 0.01 -0.01 0.04 0.19 -0.03 -0.01 -0.02 0.00 7 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 9 6 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 10 1 -0.02 0.05 0.00 0.03 -0.06 -0.01 0.00 0.00 0.00 11 6 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 13 1 0.00 -0.03 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 14 6 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 15 6 -0.05 0.02 0.02 0.07 -0.07 -0.02 0.00 0.00 0.00 16 1 0.02 0.06 -0.10 -0.09 -0.12 0.03 0.00 0.00 0.00 17 6 0.16 0.01 0.03 -0.18 -0.10 0.00 -0.01 0.00 0.00 18 1 0.34 -0.13 -0.03 -0.19 -0.23 0.00 -0.01 0.00 0.00 19 6 -0.05 0.12 0.01 -0.02 0.00 0.03 0.01 -0.01 -0.01 20 1 -0.02 0.35 -0.06 0.03 0.36 -0.07 0.02 -0.03 0.02 21 1 0.03 0.00 -0.03 -0.03 -0.14 0.01 -0.03 -0.03 0.00 22 6 -0.02 -0.11 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 23 1 -0.29 0.03 0.07 -0.02 -0.06 -0.03 -0.01 -0.01 0.01 24 1 0.02 -0.14 -0.17 -0.06 0.00 0.05 0.03 0.02 0.00 25 6 0.04 0.09 -0.02 -0.01 0.09 0.04 -0.01 -0.01 0.00 26 1 0.03 0.13 -0.12 0.07 0.04 -0.14 -0.01 -0.02 0.03 27 1 -0.24 0.18 0.05 -0.20 0.08 0.08 -0.01 0.03 0.00 28 6 -0.10 -0.06 0.03 -0.04 -0.07 -0.01 0.01 0.00 0.00 29 1 -0.27 -0.39 -0.05 0.03 0.07 0.01 0.01 -0.03 0.01 30 1 0.07 0.03 -0.02 -0.02 -0.14 -0.02 -0.01 0.03 0.01 31 6 0.07 -0.02 0.03 0.15 -0.21 0.02 -0.02 0.03 -0.01 32 1 0.29 0.02 -0.02 0.29 -0.34 -0.03 0.02 0.04 -0.01 33 6 -0.02 0.02 0.00 -0.12 -0.01 -0.04 0.01 0.00 0.01 34 1 -0.01 0.01 -0.06 -0.04 -0.12 0.01 0.01 0.01 0.00 35 6 -0.01 0.02 -0.01 -0.04 0.02 0.00 0.01 0.00 0.00 36 6 0.01 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 37 1 0.00 0.01 -0.01 0.03 0.05 0.00 0.00 -0.01 0.00 38 6 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.01 0.00 0.00 39 6 -0.01 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 40 1 -0.02 -0.01 0.00 -0.11 -0.05 -0.01 0.02 0.01 0.00 41 6 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 44 1 0.01 -0.03 0.01 0.00 -0.10 0.03 0.00 0.01 0.00 45 1 0.05 0.03 0.01 -0.04 -0.08 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.05 -0.04 47 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.03 48 1 0.04 -0.02 0.01 0.08 -0.04 -0.01 0.33 -0.17 -0.12 49 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.07 0.02 50 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 52 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.01 53 1 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.01 -0.01 54 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 55 1 -0.01 0.01 0.00 -0.03 0.02 -0.01 -0.16 0.11 -0.06 56 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 57 1 -0.02 0.01 0.00 -0.06 0.02 -0.01 -0.16 0.11 -0.01 58 1 0.00 0.01 0.00 0.01 0.02 0.00 0.02 0.00 0.03 59 1 -0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.13 -0.14 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 64 1 0.00 -0.01 0.01 -0.03 0.00 -0.04 0.00 0.00 0.00 65 1 0.01 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 66 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 -0.04 0.01 0.03 0.00 0.00 0.00 68 1 -0.02 0.00 0.02 0.01 -0.01 -0.03 0.00 0.00 0.00 69 1 0.02 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 70 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 -0.02 0.01 0.01 0.05 -0.01 0.00 0.00 0.00 72 1 -0.02 0.04 -0.01 0.04 -0.07 0.02 0.00 0.01 0.00 73 1 -0.01 -0.03 0.00 0.01 0.05 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 75 1 0.00 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.01 -0.01 0.02 -0.05 0.00 0.00 0.00 77 1 -0.01 0.01 -0.01 0.03 -0.01 0.04 0.00 0.00 0.00 78 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 79 1 -0.01 0.01 0.02 0.04 -0.01 -0.04 0.00 0.00 0.00 80 1 -0.01 0.01 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 81 1 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.03 0.07 0.00 0.00 0.00 0.00 84 1 -0.01 -0.01 0.00 0.03 0.07 0.02 0.00 0.00 0.00 85 1 0.01 0.00 0.00 -0.12 -0.04 -0.02 0.00 0.00 0.00 86 1 0.05 -0.01 -0.01 0.08 -0.02 0.00 0.38 -0.08 -0.04 87 1 -0.06 -0.02 0.02 -0.14 -0.04 0.05 -0.67 -0.19 0.23 130 131 132 A A A Frequencies -- 1094.6688 1112.5687 1124.7115 Red. masses -- 1.5792 1.6633 2.2573 Frc consts -- 1.1150 1.2130 1.6824 IR Inten -- 1.0204 30.5773 82.2060 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 7 0.01 0.02 0.01 -0.02 -0.07 -0.03 0.03 0.02 0.01 6 7 0.00 -0.01 0.00 0.02 0.07 -0.02 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.05 -0.01 8 6 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.07 0.08 0.00 9 6 0.00 -0.01 0.00 0.01 0.04 0.00 0.02 0.21 0.03 10 1 0.00 -0.01 0.00 -0.03 0.09 0.01 -0.17 0.48 0.03 11 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.11 -0.12 0.00 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.04 -0.08 -0.01 13 1 0.00 0.01 0.00 -0.08 -0.04 -0.01 -0.55 -0.15 -0.06 14 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.01 -0.01 15 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.04 0.00 0.01 16 1 -0.06 -0.03 0.01 0.02 0.05 -0.02 0.06 0.01 0.00 17 6 0.02 -0.03 -0.03 0.07 0.08 0.01 -0.04 -0.02 -0.01 18 1 0.06 -0.04 -0.04 -0.10 0.31 0.07 -0.04 -0.08 -0.02 19 6 -0.06 -0.05 -0.02 -0.05 -0.03 0.02 0.01 -0.01 0.00 20 1 -0.11 -0.22 -0.01 -0.17 -0.27 -0.02 0.04 0.05 0.00 21 1 -0.09 -0.14 -0.02 0.12 0.19 -0.03 -0.03 -0.06 0.01 22 6 0.12 0.03 -0.02 0.03 -0.03 0.00 0.00 0.02 0.00 23 1 0.24 0.09 -0.06 0.37 0.11 -0.09 -0.04 -0.03 0.01 24 1 0.50 0.11 -0.16 -0.03 -0.05 -0.04 0.00 0.02 0.02 25 6 -0.10 0.07 0.02 0.01 0.04 0.02 -0.01 -0.01 0.00 26 1 -0.34 0.33 0.17 -0.12 0.21 -0.02 0.02 -0.05 0.01 27 1 -0.19 0.29 0.06 0.16 -0.26 -0.04 -0.03 0.05 0.01 28 6 0.04 -0.07 0.03 -0.02 0.02 0.01 0.01 0.00 -0.01 29 1 -0.02 -0.30 0.04 0.01 0.23 -0.04 0.02 -0.02 0.02 30 1 0.01 -0.07 0.04 -0.05 -0.29 0.00 0.00 0.05 0.00 31 6 -0.05 0.03 0.02 0.01 -0.11 0.02 -0.01 0.02 -0.01 32 1 -0.01 0.07 0.01 -0.27 -0.22 0.09 0.04 0.04 -0.02 33 6 0.01 0.00 0.01 -0.04 -0.01 -0.01 0.01 0.00 0.00 34 1 0.04 -0.03 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 37 1 0.01 -0.01 0.00 -0.04 0.11 -0.04 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 40 1 0.01 0.00 0.00 -0.12 -0.07 0.00 0.00 0.00 0.00 41 6 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 0.00 0.01 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.04 -0.02 0.01 0.01 0.02 0.00 45 1 0.00 0.00 0.00 0.03 0.01 0.00 0.04 -0.35 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 1 -0.03 0.01 0.02 0.04 -0.01 -0.03 0.00 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 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.02 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 -0.01 0.01 -0.03 0.02 -0.01 0.01 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 57 1 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.00 58 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 59 1 0.01 0.01 0.00 -0.04 -0.03 0.00 0.02 0.01 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 64 1 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 -0.02 75 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.05 0.17 76 1 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.02 0.04 0.08 77 1 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.08 0.10 -0.13 78 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 0.02 79 1 0.00 0.00 0.00 -0.02 0.00 0.02 -0.10 0.07 0.12 80 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.06 -0.07 81 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 -0.17 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 83 1 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 84 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 85 1 -0.01 0.00 0.00 0.05 0.01 0.01 0.04 0.00 0.00 86 1 -0.03 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 87 1 0.05 0.01 -0.02 -0.08 -0.02 0.05 0.01 0.00 -0.01 133 134 135 A A A Frequencies -- 1127.6661 1128.7172 1147.6336 Red. masses -- 1.9497 1.6169 2.2008 Frc consts -- 1.4607 1.2137 1.7078 IR Inten -- 16.5356 26.8081 17.4465 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.05 -0.02 6 7 0.00 0.03 -0.01 0.00 0.02 -0.01 -0.02 -0.05 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.07 0.04 -0.04 17 6 0.01 0.01 0.01 0.00 0.02 0.01 -0.07 0.13 0.07 18 1 -0.04 0.07 0.03 -0.04 0.07 0.02 -0.17 0.30 0.11 19 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.11 -0.01 20 1 -0.03 -0.01 -0.01 -0.02 -0.02 0.00 0.13 0.20 0.03 21 1 0.02 0.04 -0.01 0.01 0.02 0.00 -0.12 -0.26 0.01 22 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.10 0.02 0.00 23 1 0.08 0.03 -0.02 0.07 0.02 -0.02 0.17 0.08 -0.02 24 1 -0.04 -0.03 -0.01 -0.03 -0.02 0.00 -0.31 -0.10 0.05 25 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.07 0.06 -0.01 26 1 0.00 0.03 -0.02 0.00 0.02 -0.01 0.20 -0.26 -0.02 27 1 0.01 -0.03 -0.01 0.01 -0.03 0.00 -0.12 0.21 0.02 28 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.10 0.03 29 1 -0.01 0.07 -0.02 0.00 0.05 -0.01 -0.02 0.19 -0.07 30 1 -0.01 -0.09 0.00 -0.01 -0.06 0.00 0.00 -0.21 0.01 31 6 0.03 -0.04 0.00 0.02 -0.02 0.00 0.11 0.06 -0.08 32 1 -0.02 -0.06 0.02 0.00 -0.04 0.01 0.34 0.16 -0.13 33 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.03 0.00 0.00 34 1 -0.03 0.02 -0.03 -0.01 0.01 -0.01 -0.03 0.06 0.05 35 6 0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 0.01 0.00 36 6 -0.02 -0.09 0.02 -0.01 -0.04 0.01 -0.01 0.00 0.00 37 1 0.26 -0.40 0.16 0.13 -0.20 0.08 -0.04 0.03 -0.02 38 6 -0.12 -0.01 -0.02 -0.06 0.00 -0.01 0.02 0.01 0.00 39 6 0.09 0.14 -0.02 0.04 0.07 -0.01 -0.01 -0.01 0.00 40 1 0.38 0.22 0.00 0.19 0.11 0.00 -0.03 -0.02 0.00 41 6 0.07 0.00 0.01 0.04 0.00 0.00 -0.02 -0.01 0.00 42 6 0.01 -0.05 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 -0.19 -0.15 0.01 -0.09 -0.07 0.00 0.05 0.08 -0.01 45 1 0.01 0.00 0.00 0.01 0.01 0.00 0.03 0.09 0.01 46 6 0.02 -0.02 0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 47 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 48 1 -0.06 0.03 0.00 0.10 -0.05 -0.03 -0.01 0.00 0.02 49 6 -0.04 0.01 -0.01 0.07 -0.02 0.02 0.00 0.00 0.00 50 6 0.05 -0.03 0.01 -0.07 0.05 -0.02 0.00 0.00 0.00 51 6 -0.01 0.05 -0.01 0.02 -0.08 0.01 0.00 0.00 0.00 52 6 0.01 0.03 -0.01 -0.02 -0.04 0.01 0.00 0.00 0.00 53 1 0.08 -0.27 0.07 -0.13 0.43 -0.13 0.00 -0.02 0.00 54 6 0.05 -0.01 0.00 -0.08 0.01 -0.01 0.00 0.00 0.00 55 1 -0.17 0.12 -0.05 0.28 -0.19 0.07 -0.01 0.01 0.00 56 6 -0.04 -0.02 0.00 0.07 0.03 0.00 0.00 0.00 0.00 57 1 -0.06 0.06 -0.02 0.09 -0.09 0.04 0.01 0.00 0.00 58 1 0.07 -0.17 0.05 -0.12 0.27 -0.06 0.01 -0.02 0.00 59 1 -0.24 -0.17 0.00 0.39 0.29 -0.01 -0.01 -0.01 0.00 60 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 6 -0.03 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 63 1 0.03 0.01 -0.06 0.02 0.00 -0.03 -0.02 -0.01 0.00 64 1 0.08 0.01 0.10 0.04 0.01 0.05 -0.01 -0.01 -0.01 65 1 -0.02 -0.03 -0.11 -0.01 -0.01 -0.05 0.01 0.00 0.03 66 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 67 1 0.10 -0.02 -0.08 0.05 -0.01 -0.04 -0.02 0.00 0.01 68 1 0.02 0.03 0.06 0.01 0.01 0.03 -0.01 0.00 0.00 69 1 -0.04 0.02 0.11 -0.02 0.01 0.06 0.02 -0.01 -0.03 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 72 1 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 73 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 75 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.03 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 77 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 80 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 81 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 85 1 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.02 0.01 86 1 -0.02 0.02 -0.02 0.04 -0.04 0.04 -0.04 0.00 0.02 87 1 0.15 0.05 0.02 -0.27 -0.09 0.01 0.03 0.01 0.00 136 137 138 A A A Frequencies -- 1160.6920 1163.6246 1176.7010 Red. masses -- 2.4286 1.3232 1.4517 Frc consts -- 1.9277 1.0556 1.1843 IR Inten -- 13.3977 158.3767 18.2792 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 7 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.04 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 8 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.03 0.04 0.01 13 1 0.04 0.02 0.00 -0.04 -0.01 0.00 0.32 0.08 0.03 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 15 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.02 0.01 16 1 -0.02 0.01 -0.10 -0.02 -0.01 0.01 0.03 0.03 0.00 17 6 0.02 -0.10 0.13 0.00 -0.01 0.00 0.01 -0.03 0.01 18 1 0.13 0.00 0.12 0.01 -0.01 0.00 -0.05 -0.01 0.03 19 6 -0.05 0.03 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.02 20 1 0.16 0.02 0.13 0.01 0.00 0.00 0.01 0.00 0.01 21 1 -0.26 0.39 -0.03 -0.01 0.02 0.00 -0.01 0.14 -0.01 22 6 0.03 -0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.05 0.29 0.11 -0.01 0.01 0.01 0.08 0.05 -0.01 24 1 -0.14 -0.12 -0.15 0.00 0.00 -0.01 -0.04 -0.02 -0.01 25 6 -0.03 0.01 -0.12 0.00 0.00 -0.01 0.00 0.01 0.00 26 1 0.01 -0.11 0.16 0.00 0.00 0.01 -0.01 0.01 0.00 27 1 0.21 0.15 -0.15 0.01 0.01 -0.01 0.05 -0.05 -0.02 28 6 0.04 0.00 0.13 0.00 0.00 0.01 -0.01 0.00 0.00 29 1 -0.11 0.13 -0.15 -0.01 0.00 0.00 -0.01 0.03 -0.01 30 1 0.35 0.03 0.03 0.02 0.01 0.00 -0.05 -0.11 0.00 31 6 -0.05 -0.06 -0.12 0.00 0.00 0.00 0.03 0.02 0.00 32 1 -0.12 0.06 -0.10 -0.01 0.00 0.00 -0.04 0.03 0.02 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 34 1 0.00 0.00 0.10 0.00 0.00 0.01 0.01 -0.06 0.05 35 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.02 0.04 0.00 36 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 37 1 -0.06 0.10 -0.04 -0.01 0.02 -0.01 0.24 -0.34 0.14 38 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.06 -0.01 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 40 1 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 41 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 42 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.01 43 8 0.00 0.00 0.01 0.01 -0.01 -0.11 0.00 0.00 -0.01 44 1 -0.05 -0.13 0.03 0.00 -0.01 0.00 0.21 0.55 -0.11 45 1 -0.02 -0.07 -0.01 0.01 0.03 0.00 -0.14 -0.35 -0.05 46 6 0.00 0.00 0.01 0.06 0.00 -0.05 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 48 1 0.01 -0.01 -0.02 -0.10 0.07 0.00 0.00 0.00 0.01 49 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 -0.08 0.03 -0.02 -0.02 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 59 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 62 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 63 1 0.02 0.01 0.02 0.00 0.00 0.00 -0.06 -0.02 -0.01 64 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 65 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.04 0.00 0.10 66 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 67 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.03 0.03 68 1 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 69 1 -0.03 0.02 0.03 0.00 0.00 0.00 0.06 -0.04 -0.09 70 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 71 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.05 0.02 72 1 0.02 -0.05 0.01 0.00 0.00 0.00 -0.05 0.11 -0.03 73 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 74 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 75 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.03 -0.02 0.06 76 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.04 -0.02 77 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.00 78 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 79 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.01 80 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.03 0.02 81 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 -0.05 82 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 83 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 84 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 85 1 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.08 -0.03 -0.02 86 1 0.05 0.01 -0.05 -0.61 -0.15 0.59 -0.03 -0.01 0.03 87 1 0.01 0.00 -0.02 -0.24 0.00 0.37 -0.01 0.00 0.01 139 140 141 A A A Frequencies -- 1181.1526 1191.0432 1199.0315 Red. masses -- 1.4310 1.1162 1.9515 Frc consts -- 1.1763 0.9329 1.6530 IR Inten -- 150.8276 2.5761 6.1301 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.01 0.03 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 6 7 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.07 -0.02 7 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.01 0.03 0.01 0.00 0.00 0.00 -0.03 0.04 0.00 11 6 0.03 0.05 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 12 6 -0.05 -0.06 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.47 -0.11 -0.05 0.00 0.00 0.00 0.20 0.02 0.02 14 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.00 15 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.08 -0.06 -0.01 0.00 0.00 0.00 0.14 0.05 -0.02 17 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.02 0.15 -0.02 18 1 0.06 -0.04 -0.01 0.00 0.00 0.00 0.18 0.09 -0.08 19 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.04 20 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 21 1 -0.03 0.04 0.00 0.00 0.00 0.00 -0.03 -0.47 0.03 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.00 23 1 -0.04 0.02 0.02 0.00 0.00 0.00 -0.25 -0.07 0.07 24 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.06 0.02 0.00 25 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.03 26 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.03 -0.07 0.04 27 1 0.02 0.02 -0.02 0.00 0.00 0.00 -0.11 0.23 0.02 28 6 0.01 0.01 0.02 0.00 0.00 0.00 0.06 0.02 0.07 29 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.04 -0.01 30 1 0.07 0.06 0.00 0.00 0.00 0.00 0.31 0.39 0.01 31 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.13 -0.13 -0.03 32 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.21 -0.07 33 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 1 0.02 -0.07 0.04 0.00 0.00 0.00 0.08 -0.13 0.03 35 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 36 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 37 1 0.18 -0.24 0.10 0.00 0.00 0.00 0.14 -0.13 0.06 38 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 39 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 41 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.03 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.15 0.39 -0.08 0.00 0.00 0.00 0.04 0.12 -0.03 45 1 0.21 0.52 0.07 0.00 0.00 0.00 -0.08 -0.18 -0.03 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 49 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 53 1 0.00 0.01 0.00 -0.01 0.07 -0.01 0.00 -0.02 0.01 54 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.26 -0.10 0.06 0.01 0.00 0.00 56 6 0.00 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.00 0.38 -0.14 0.06 -0.01 0.00 0.00 58 1 0.00 0.00 0.00 -0.07 0.54 -0.11 0.00 0.01 0.00 59 1 0.00 0.00 0.00 -0.51 -0.40 0.01 0.00 0.00 0.00 60 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 61 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 65 1 0.03 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.02 66 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.03 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 68 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 69 1 0.04 -0.03 -0.05 0.00 0.00 0.00 -0.01 0.01 0.02 70 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 72 1 -0.03 0.06 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 73 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 74 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.04 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.03 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.06 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.10 0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.00 86 1 0.03 0.01 -0.03 -0.04 -0.01 0.04 -0.02 0.00 0.01 87 1 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 142 143 144 A A A Frequencies -- 1210.7550 1232.6384 1234.9695 Red. masses -- 1.1503 2.7535 2.7984 Frc consts -- 0.9936 2.4649 2.5146 IR Inten -- 59.5385 31.8578 169.0230 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 4 8 0.00 0.00 0.00 0.05 -0.01 0.00 -0.04 0.00 0.00 5 7 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.00 6 7 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 7 6 0.00 0.00 0.00 -0.09 -0.05 -0.01 -0.09 -0.05 -0.01 8 6 0.00 0.00 0.00 0.08 0.02 0.01 0.08 0.02 0.02 9 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.04 0.03 0.00 10 1 0.00 0.00 0.00 0.02 -0.05 -0.01 -0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 12 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 13 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.04 -0.02 0.00 14 6 0.00 0.00 0.00 -0.12 -0.01 -0.02 -0.13 0.00 -0.02 15 6 0.00 0.00 0.00 0.03 0.03 0.01 0.04 0.03 0.01 16 1 0.00 0.00 0.00 0.18 0.08 0.01 0.23 0.09 0.01 17 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 -0.01 18 1 0.00 -0.01 -0.01 -0.02 -0.08 -0.01 -0.02 -0.03 -0.01 19 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 20 1 0.00 0.01 0.00 0.02 0.09 -0.01 0.00 0.03 0.00 21 1 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.06 0.00 22 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 23 1 -0.01 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.01 24 1 0.00 0.00 0.00 -0.08 -0.02 0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.01 -0.01 0.00 0.03 -0.05 0.00 -0.01 0.00 0.01 27 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 28 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 29 1 0.00 0.01 0.00 0.04 0.04 0.01 0.01 0.01 0.00 30 1 0.01 0.01 0.00 -0.03 -0.04 0.00 0.02 0.03 0.01 31 6 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.02 -0.02 0.01 32 1 -0.01 -0.01 0.00 -0.06 0.07 0.03 -0.05 -0.05 0.01 33 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 34 1 0.00 0.00 0.00 0.09 -0.11 0.09 -0.05 0.06 -0.06 35 6 0.00 0.00 0.00 -0.09 0.05 -0.03 0.07 -0.04 0.02 36 6 0.00 0.00 0.00 0.05 0.01 0.00 -0.04 -0.01 0.00 37 1 -0.01 0.01 0.00 0.17 -0.10 0.06 -0.13 0.08 -0.05 38 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 39 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 40 1 0.00 0.00 0.00 -0.23 -0.05 -0.02 0.26 0.06 0.03 41 6 0.00 0.00 0.00 0.06 -0.04 0.01 -0.05 0.03 -0.01 42 6 0.01 0.00 0.00 -0.09 0.04 -0.02 0.07 -0.03 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.00 -0.01 0.00 -0.03 -0.12 0.02 -0.01 0.02 0.00 45 1 0.00 0.00 0.00 0.15 0.33 0.05 0.14 0.28 0.04 46 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 47 6 0.00 0.02 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 48 1 -0.08 0.07 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 49 6 0.05 -0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 50 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.08 0.50 -0.11 0.00 0.00 0.01 0.00 -0.02 0.00 54 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 -0.49 0.18 -0.11 -0.04 0.01 -0.01 0.05 -0.02 0.01 56 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.50 -0.18 0.08 -0.01 0.01 0.00 -0.02 0.00 0.00 58 1 0.03 -0.32 0.06 -0.01 0.01 0.00 0.00 0.01 0.00 59 1 -0.10 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 60 6 -0.01 0.01 0.00 0.15 -0.09 0.06 -0.15 0.08 -0.07 61 6 0.00 0.00 0.00 0.14 0.01 0.02 0.19 0.01 -0.01 62 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.06 -0.02 0.01 63 1 0.00 0.00 0.01 -0.02 -0.01 -0.23 0.02 0.02 0.21 64 1 0.00 0.01 0.00 0.08 -0.04 0.14 -0.07 0.03 -0.11 65 1 -0.01 0.01 0.02 0.03 -0.09 -0.16 -0.02 0.07 0.15 66 6 0.00 0.00 0.00 -0.06 0.02 -0.04 0.06 -0.02 0.04 67 1 -0.01 0.01 0.00 0.15 -0.09 -0.13 -0.12 0.08 0.12 68 1 0.01 0.00 -0.01 -0.04 0.07 0.22 0.03 -0.08 -0.22 69 1 0.00 0.00 0.00 0.00 -0.03 0.20 -0.02 0.05 -0.18 70 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.03 -0.02 0.02 71 1 0.00 -0.01 0.00 0.00 0.16 -0.03 0.01 -0.17 0.03 72 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 0.02 -0.04 73 1 0.00 0.00 0.00 0.03 0.11 0.01 -0.04 -0.10 -0.01 74 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.01 75 1 0.00 0.00 0.00 0.10 0.03 -0.07 0.12 0.04 -0.11 76 1 0.00 0.00 0.00 -0.04 0.05 -0.20 -0.04 0.06 -0.25 77 1 0.00 0.00 0.00 0.10 0.00 0.11 0.14 -0.01 0.17 78 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.06 0.01 -0.01 79 1 0.00 0.00 0.00 0.10 0.02 -0.08 0.10 0.03 -0.08 80 1 0.00 0.00 0.00 -0.07 0.00 0.18 -0.09 0.01 0.23 81 1 0.00 0.00 0.00 0.06 0.01 0.11 0.06 0.01 0.14 82 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.01 83 1 0.00 0.00 0.00 -0.07 -0.06 -0.02 -0.12 -0.09 -0.04 84 1 0.00 0.00 0.00 -0.05 -0.05 -0.01 -0.04 -0.07 -0.02 85 1 0.00 0.00 0.00 -0.07 -0.03 -0.02 -0.05 -0.02 -0.04 86 1 0.00 0.02 -0.05 -0.07 0.01 0.00 0.05 -0.01 0.02 87 1 0.01 -0.01 -0.06 -0.01 0.00 -0.02 0.00 0.00 0.02 145 146 147 A A A Frequencies -- 1240.7936 1241.3981 1243.6332 Red. masses -- 2.7754 2.7885 1.8088 Frc consts -- 2.5175 2.5319 1.6483 IR Inten -- 4.9585 12.3090 38.5789 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.02 0.10 0.01 8 6 0.02 0.02 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.01 9 6 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.03 0.00 10 1 0.07 -0.08 -0.08 -0.04 0.07 -0.02 -0.28 0.39 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 13 1 -0.04 0.00 0.00 0.04 0.00 0.00 0.25 -0.02 0.02 14 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.01 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 16 1 0.03 0.02 0.01 0.01 0.00 0.00 -0.03 -0.06 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.03 18 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.11 -0.01 0.06 19 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 20 1 0.00 0.03 -0.01 0.00 -0.02 0.01 0.01 -0.14 0.03 21 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 22 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 23 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.07 0.01 0.03 24 1 -0.03 -0.01 0.01 0.03 0.01 -0.01 0.15 0.04 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 26 1 0.02 -0.02 -0.01 -0.02 0.02 0.01 -0.11 0.12 0.04 27 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.08 -0.06 -0.04 28 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 29 1 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.08 -0.11 -0.02 30 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.01 31 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 -0.03 32 1 -0.03 0.00 0.01 0.02 -0.02 -0.01 0.12 -0.01 -0.06 33 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 34 1 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.07 0.04 35 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.04 -0.01 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 37 1 0.02 -0.02 0.01 -0.05 0.04 -0.02 -0.07 0.06 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 40 1 -0.04 0.00 0.02 0.08 0.00 -0.07 0.18 0.05 0.03 41 6 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 -0.03 0.01 42 6 0.00 -0.02 0.00 0.02 0.01 0.01 0.01 0.06 -0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.02 0.05 -0.01 -0.01 -0.02 0.01 -0.06 -0.20 0.04 45 1 0.05 0.12 0.02 -0.01 -0.04 0.00 -0.13 -0.33 -0.05 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 48 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.02 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 53 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.01 58 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 60 6 0.01 0.00 -0.09 -0.07 0.07 0.32 0.00 -0.07 -0.03 61 6 -0.04 -0.02 0.33 0.01 -0.03 0.10 0.07 -0.10 0.04 62 6 0.00 0.00 0.02 0.03 -0.04 -0.09 0.00 0.03 0.01 63 1 0.03 0.01 -0.01 -0.09 -0.03 0.12 -0.03 -0.01 -0.07 64 1 0.05 0.00 0.07 -0.22 0.03 -0.32 0.03 -0.05 0.06 65 1 0.02 -0.02 0.00 -0.12 0.12 0.02 0.07 -0.05 0.05 66 6 0.00 -0.01 0.03 0.02 0.00 -0.09 0.00 0.02 0.01 67 1 -0.07 0.05 0.06 0.22 -0.12 -0.19 -0.04 -0.03 0.03 68 1 0.00 -0.01 -0.03 0.07 0.04 0.05 -0.07 0.00 0.04 69 1 -0.04 0.04 -0.01 0.13 -0.11 0.00 0.03 -0.02 -0.02 70 6 -0.01 0.00 0.04 0.02 -0.03 -0.12 0.01 0.02 0.02 71 1 0.07 -0.09 -0.01 -0.23 0.31 0.04 0.01 -0.05 0.01 72 1 0.02 -0.03 -0.07 -0.04 0.07 0.26 -0.04 0.08 -0.06 73 1 -0.05 0.08 -0.05 0.19 -0.32 0.19 -0.05 0.04 -0.04 74 6 0.03 0.01 -0.09 0.00 0.01 -0.02 -0.02 0.04 0.00 75 1 -0.16 -0.01 0.02 -0.05 0.01 -0.04 -0.05 0.05 -0.17 76 1 -0.05 0.10 0.08 -0.01 0.02 -0.01 0.03 -0.05 -0.07 77 1 -0.19 0.14 -0.28 -0.05 0.02 -0.06 0.00 -0.07 0.03 78 6 -0.01 -0.01 -0.09 -0.01 0.01 -0.03 -0.02 0.04 -0.02 79 1 0.24 -0.04 -0.23 0.08 -0.03 -0.09 0.06 -0.08 -0.10 80 1 0.02 -0.07 0.08 0.01 -0.04 0.05 0.03 -0.09 0.08 81 1 0.18 0.00 0.01 0.05 0.00 0.05 -0.05 0.01 0.17 82 6 0.02 0.01 -0.13 0.00 0.01 -0.04 -0.03 0.03 -0.01 83 1 0.35 0.11 0.16 0.09 0.00 0.05 0.00 -0.11 0.03 84 1 -0.37 -0.09 0.07 -0.12 -0.06 0.01 -0.07 -0.12 -0.04 85 1 -0.08 -0.05 0.26 0.02 0.00 0.08 0.18 0.06 0.06 86 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.03 87 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 148 149 150 A A A Frequencies -- 1244.7838 1248.5885 1256.5798 Red. masses -- 1.7785 2.5535 1.5350 Frc consts -- 1.6237 2.3454 1.4281 IR Inten -- 42.1409 52.4441 25.0635 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 7 6 -0.01 -0.05 -0.01 0.02 0.03 0.00 -0.03 -0.05 -0.01 8 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 9 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.15 -0.21 -0.01 -0.09 0.13 0.00 0.11 -0.14 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 13 1 -0.12 0.01 -0.01 0.06 0.00 0.00 -0.08 0.00 -0.01 14 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 15 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 16 1 0.04 0.03 0.00 -0.04 -0.02 -0.01 0.10 0.04 0.00 17 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 0.04 0.06 18 1 0.03 0.02 -0.01 0.05 -0.03 -0.03 -0.31 0.11 0.13 19 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.01 0.00 20 1 0.02 0.03 0.00 -0.01 0.04 -0.01 0.01 -0.26 0.06 21 1 -0.02 -0.07 0.00 0.00 0.02 0.00 -0.03 -0.13 0.03 22 6 0.00 0.01 0.01 0.01 0.00 -0.01 -0.05 0.00 0.04 23 1 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.20 -0.01 0.09 24 1 0.00 0.00 0.00 -0.05 -0.02 0.01 0.37 0.10 -0.10 25 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.04 -0.03 -0.04 26 1 -0.02 0.00 0.03 0.05 -0.06 -0.02 -0.25 0.29 0.08 27 1 0.02 0.01 -0.01 -0.03 0.04 0.01 0.15 -0.12 -0.08 28 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.05 0.04 0.00 29 1 -0.01 -0.02 0.00 0.03 0.06 0.01 -0.17 -0.21 -0.06 30 1 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.07 -0.02 31 6 -0.02 0.00 -0.01 0.00 0.00 0.01 0.07 -0.02 -0.07 32 1 -0.01 -0.06 -0.01 -0.07 0.03 0.03 0.29 -0.07 -0.13 33 6 -0.02 -0.06 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 34 1 0.08 -0.19 0.09 0.02 -0.01 0.01 -0.06 0.08 -0.03 35 6 -0.02 0.07 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 36 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.17 0.14 -0.06 0.00 0.00 0.00 0.02 -0.02 0.01 38 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.48 0.11 0.05 0.06 0.01 0.01 -0.11 -0.02 -0.01 41 6 -0.01 -0.06 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 42 6 0.03 0.13 -0.03 -0.01 0.00 0.00 0.00 -0.03 0.01 43 8 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.01 44 1 -0.15 -0.45 0.09 -0.01 -0.03 0.01 0.03 0.08 -0.02 45 1 0.07 0.18 0.02 -0.04 -0.10 -0.01 0.05 0.13 0.02 46 6 -0.01 0.00 0.00 -0.13 -0.04 -0.05 -0.03 -0.01 -0.01 47 6 0.01 0.01 0.00 0.11 0.13 0.05 0.02 0.03 0.01 48 1 0.00 0.01 0.00 -0.12 0.26 -0.05 0.03 0.03 0.02 49 6 0.01 -0.01 0.00 0.20 -0.12 0.03 0.03 -0.01 0.00 50 6 0.00 0.00 0.00 0.01 -0.09 0.02 0.00 -0.01 0.00 51 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.02 0.08 -0.02 0.00 0.01 0.00 53 1 0.00 -0.01 0.00 0.03 -0.19 0.05 0.00 -0.02 0.00 54 6 0.00 0.00 0.00 -0.07 0.00 -0.01 -0.01 0.00 0.00 55 1 -0.02 0.01 0.00 -0.30 0.08 -0.07 -0.06 0.02 -0.01 56 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.01 -0.01 -0.27 0.18 -0.07 -0.02 0.02 -0.01 58 1 -0.01 0.02 0.00 -0.13 0.38 -0.08 -0.01 0.04 -0.01 59 1 0.00 0.00 0.00 -0.11 -0.08 0.00 -0.02 -0.01 0.00 60 6 -0.06 -0.10 0.01 -0.03 0.02 -0.01 0.02 0.01 0.00 61 6 -0.05 0.05 0.00 0.02 -0.03 0.00 -0.01 0.04 0.00 62 6 0.02 0.04 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 63 1 -0.10 -0.04 -0.04 0.00 0.00 0.04 0.01 0.01 -0.01 64 1 -0.03 -0.10 0.00 -0.02 0.01 -0.03 0.01 0.01 0.01 65 1 0.08 -0.02 0.13 -0.01 0.02 0.02 -0.01 0.00 -0.03 66 6 0.02 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 67 1 -0.05 -0.09 0.03 -0.02 0.01 0.02 0.02 0.00 -0.01 68 1 -0.11 -0.02 0.03 0.01 -0.01 -0.04 0.01 0.01 0.01 69 1 0.10 -0.07 -0.10 0.00 0.01 -0.03 -0.01 0.01 0.02 70 6 0.03 0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 71 1 -0.06 -0.05 0.04 0.00 -0.02 0.01 0.01 0.02 -0.01 72 1 -0.10 0.19 -0.06 0.00 0.00 0.00 0.02 -0.03 0.01 73 1 -0.06 -0.06 -0.03 0.00 -0.03 0.00 0.01 0.02 0.01 74 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 75 1 0.01 -0.03 0.09 -0.02 0.01 -0.05 0.02 -0.02 0.05 76 1 -0.02 0.02 0.06 0.01 -0.02 -0.02 -0.02 0.03 0.00 77 1 -0.02 0.05 -0.04 0.00 -0.02 0.01 0.00 0.03 -0.01 78 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 79 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.00 0.03 0.02 80 1 -0.01 0.04 -0.05 0.01 -0.02 0.02 -0.02 0.03 0.00 81 1 0.03 -0.01 -0.09 -0.02 0.00 0.05 0.03 0.00 -0.04 82 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 83 1 0.02 0.07 0.00 0.00 -0.03 0.01 0.00 0.03 -0.01 84 1 0.02 0.06 0.03 -0.01 -0.03 -0.01 0.00 0.03 0.02 85 1 -0.09 -0.03 -0.02 0.06 0.02 0.01 -0.07 -0.02 -0.01 86 1 -0.03 0.01 -0.02 -0.33 0.13 -0.24 -0.09 0.02 -0.04 87 1 0.00 0.00 -0.02 -0.01 -0.01 -0.21 0.01 0.00 -0.04 151 152 153 A A A Frequencies -- 1268.0164 1270.1498 1282.5441 Red. masses -- 2.3369 2.2466 1.4589 Frc consts -- 2.2138 2.1354 1.4139 IR Inten -- 5.3134 94.2501 137.0220 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.03 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 4 8 -0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 5 7 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 0.00 0.00 -0.01 6 7 0.02 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 7 6 0.03 -0.05 0.00 0.04 -0.05 0.00 0.01 0.00 0.00 8 6 -0.03 0.01 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 11 6 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 12 6 -0.02 0.04 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 13 1 -0.36 0.00 -0.03 -0.46 0.01 -0.04 0.04 0.00 0.00 14 6 0.12 -0.03 0.01 0.16 -0.03 0.01 -0.01 0.00 0.00 15 6 -0.02 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 16 1 -0.20 -0.04 0.00 -0.27 -0.07 -0.01 0.03 0.01 -0.02 17 6 0.00 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 0.02 18 1 0.06 0.09 -0.01 0.01 0.10 0.03 0.27 0.04 -0.05 19 6 0.00 0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 -0.03 20 1 -0.04 -0.05 -0.01 -0.02 -0.06 0.00 0.08 0.15 0.01 21 1 0.04 0.01 0.00 0.03 0.06 0.00 -0.06 0.01 -0.01 22 6 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.01 23 1 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 0.20 0.07 -0.03 24 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.15 -0.02 0.06 25 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 0.03 26 1 0.04 -0.03 -0.02 0.02 -0.01 -0.02 -0.08 0.08 0.04 27 1 -0.07 0.07 0.02 -0.04 0.02 0.02 0.08 -0.15 0.00 28 6 0.00 -0.02 0.02 -0.01 0.00 0.00 0.01 0.02 -0.03 29 1 0.01 0.05 -0.01 0.00 -0.01 0.01 0.01 -0.15 0.05 30 1 0.05 0.07 0.01 0.01 0.02 -0.01 -0.04 0.11 -0.01 31 6 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.02 0.00 0.03 32 1 -0.04 -0.05 0.00 0.08 0.06 -0.03 0.18 -0.17 -0.04 33 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 34 1 -0.13 0.16 -0.11 0.12 -0.15 0.11 -0.05 0.07 -0.08 35 6 0.12 -0.06 0.03 -0.10 0.05 -0.03 0.04 -0.02 0.01 36 6 -0.05 -0.02 0.00 0.04 0.02 0.00 -0.01 -0.01 0.00 37 1 -0.32 0.26 -0.13 0.26 -0.21 0.10 -0.09 0.08 -0.04 38 6 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 39 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 -0.04 0.00 -0.01 0.02 0.00 0.01 0.04 0.01 0.00 41 6 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 42 6 0.10 0.01 0.00 -0.07 0.00 -0.01 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 44 1 0.07 0.25 -0.05 -0.06 -0.22 0.05 0.02 0.08 -0.02 45 1 -0.10 -0.19 -0.03 -0.13 -0.25 -0.04 0.01 0.01 0.00 46 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.06 -0.06 -0.04 47 6 -0.02 0.00 -0.01 0.02 0.01 0.01 0.08 0.04 0.04 48 1 -0.13 0.06 -0.06 0.19 -0.07 0.08 0.56 -0.18 0.21 49 6 0.03 -0.01 0.00 -0.03 0.01 -0.01 -0.07 0.02 -0.01 50 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 53 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.06 -0.02 54 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 55 1 -0.03 0.00 -0.01 0.03 0.00 0.01 0.06 -0.01 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 57 1 -0.01 0.01 0.00 0.02 -0.01 0.01 0.02 -0.02 0.01 58 1 -0.02 0.05 -0.01 0.02 -0.08 0.01 0.04 -0.16 0.03 59 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 60 6 0.08 -0.12 0.03 -0.06 0.08 -0.02 0.01 -0.01 0.00 61 6 0.12 0.04 0.02 0.13 0.04 0.03 0.00 0.00 0.00 62 6 -0.03 0.04 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.00 63 1 -0.05 -0.01 -0.16 0.04 0.01 0.11 0.00 0.00 -0.02 64 1 0.03 -0.09 0.09 -0.03 0.07 -0.07 0.01 -0.01 0.01 65 1 0.10 -0.10 -0.01 -0.06 0.07 0.01 0.01 -0.01 0.00 66 6 -0.03 0.04 -0.02 0.02 -0.03 0.01 0.00 0.01 0.00 67 1 0.04 -0.12 -0.04 -0.02 0.08 0.03 0.01 -0.02 -0.01 68 1 -0.08 0.04 0.14 0.05 -0.04 -0.10 -0.01 0.01 0.02 69 1 0.08 -0.08 0.07 -0.06 0.06 -0.05 0.01 -0.01 0.01 70 6 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 71 1 -0.02 0.08 -0.01 0.01 -0.06 0.01 0.00 0.02 0.00 72 1 -0.03 0.06 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.00 73 1 -0.01 0.08 -0.03 0.01 -0.06 0.02 0.00 0.01 0.00 74 6 -0.05 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.00 75 1 0.12 0.01 -0.01 0.11 0.01 -0.02 0.00 0.00 0.00 76 1 -0.04 0.04 -0.13 -0.04 0.05 -0.13 0.00 0.00 0.00 77 1 0.08 0.05 0.07 0.08 0.05 0.07 0.00 0.00 0.00 78 6 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 79 1 0.09 0.06 -0.04 0.09 0.06 -0.04 0.00 0.00 0.00 80 1 -0.06 0.01 0.13 -0.07 0.01 0.14 0.00 0.00 0.00 81 1 0.10 0.01 0.05 0.11 0.01 0.05 0.00 0.00 0.00 82 6 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 83 1 -0.06 -0.04 -0.02 -0.05 -0.05 -0.02 0.00 0.00 0.00 84 1 -0.06 -0.04 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 85 1 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 86 1 0.09 0.00 0.00 -0.12 0.01 -0.01 -0.37 0.05 -0.09 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.05 154 155 156 A A A Frequencies -- 1286.0098 1290.1463 1308.5456 Red. masses -- 1.3292 1.3337 2.2432 Frc consts -- 1.2951 1.3080 2.2631 IR Inten -- 60.0801 24.2852 26.6810 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 5 7 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 6 7 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 -0.01 7 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.04 -0.01 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.10 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.33 -0.01 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.03 0.01 13 1 0.04 0.00 0.00 0.06 0.00 0.01 -0.18 0.01 -0.01 14 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.01 0.00 0.02 0.04 0.02 -0.02 -0.02 0.00 0.00 17 6 0.02 -0.02 -0.01 -0.02 -0.02 0.07 0.00 0.01 0.01 18 1 -0.32 0.01 0.09 0.08 0.25 0.08 0.01 -0.02 0.00 19 6 0.01 0.03 0.05 0.00 -0.04 0.00 0.00 0.00 -0.01 20 1 -0.16 -0.31 -0.02 -0.04 -0.15 0.01 0.01 0.00 0.00 21 1 0.17 0.20 0.00 0.16 0.46 -0.02 -0.01 0.00 0.00 22 6 -0.02 -0.03 -0.06 -0.03 0.02 -0.07 0.00 0.00 0.00 23 1 -0.19 -0.14 -0.01 0.28 -0.07 -0.15 0.03 0.01 -0.01 24 1 0.18 0.03 -0.06 -0.07 0.05 0.10 -0.03 -0.01 0.01 25 6 0.01 0.03 -0.02 0.03 -0.02 0.08 0.00 0.00 0.01 26 1 0.19 -0.16 -0.10 0.03 0.01 -0.07 -0.02 0.03 0.00 27 1 -0.23 0.29 0.06 -0.22 0.04 0.14 0.01 -0.03 0.00 28 6 0.00 -0.04 0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 29 1 0.02 0.23 -0.05 -0.04 -0.28 0.06 0.00 -0.02 0.01 30 1 0.10 0.00 0.02 0.12 0.46 -0.03 0.00 0.04 0.00 31 6 0.01 -0.01 -0.04 -0.01 -0.03 -0.06 0.00 -0.01 0.00 32 1 -0.20 0.21 0.03 0.26 0.09 -0.13 0.03 0.00 -0.01 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.02 0.03 0.02 -0.03 0.00 -0.04 0.06 -0.03 35 6 0.02 -0.02 0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 37 1 -0.06 0.06 -0.03 0.01 -0.01 0.01 -0.17 0.14 -0.06 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 40 1 0.08 0.01 0.01 0.00 0.00 0.00 0.56 0.11 0.06 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 42 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.03 0.08 -0.02 43 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.00 0.03 -0.01 -0.01 -0.02 0.00 0.06 0.11 -0.02 45 1 0.02 0.04 0.01 0.02 0.03 0.01 -0.02 -0.08 -0.01 46 6 -0.03 -0.03 -0.02 0.01 0.01 0.01 0.01 0.01 0.00 47 6 0.04 0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 48 1 0.32 -0.11 0.11 -0.13 0.05 -0.03 -0.05 0.01 -0.01 49 6 -0.05 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 50 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 51 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 54 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 0.05 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 56 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.03 -0.10 0.02 -0.01 0.04 -0.01 0.00 0.01 0.00 59 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 60 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.11 0.12 -0.01 61 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.14 -0.02 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 63 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.11 0.03 0.00 64 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.13 0.00 65 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.08 0.02 -0.12 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.12 -0.04 68 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.12 0.03 0.01 69 1 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.10 0.07 0.08 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 71 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.11 0.07 -0.06 72 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.09 0.01 73 1 0.00 0.01 0.00 0.00 0.00 0.00 0.09 0.09 0.06 74 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.01 75 1 -0.02 0.00 0.00 0.00 0.00 0.01 -0.08 0.03 -0.08 76 1 0.01 0.00 0.01 0.00 0.00 0.01 0.06 -0.09 0.00 77 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.12 0.00 78 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 79 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.11 -0.03 80 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.07 -0.08 -0.01 81 1 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.10 0.01 0.07 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 83 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.10 0.04 84 1 0.01 0.01 0.00 0.00 0.01 0.00 0.04 -0.09 -0.06 85 1 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.05 0.02 86 1 -0.20 0.03 -0.04 0.07 -0.01 0.02 0.02 -0.01 0.01 87 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1310.5138 1334.3322 1340.7003 Red. masses -- 2.3716 1.3229 2.3713 Frc consts -- 2.3998 1.3877 2.5113 IR Inten -- 19.4389 6.9378 82.3305 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 4 8 0.02 -0.01 0.01 0.01 0.00 0.00 -0.11 0.04 -0.02 5 7 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.02 6 7 0.00 0.01 0.00 0.01 0.00 -0.01 0.03 -0.03 0.00 7 6 0.05 0.05 0.01 -0.02 -0.01 0.00 0.02 -0.02 0.00 8 6 0.01 -0.13 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 9 6 0.03 -0.04 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 10 1 -0.30 0.40 0.01 0.02 -0.03 0.00 -0.03 0.02 0.00 11 6 -0.01 0.04 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 -0.04 -0.04 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.20 -0.02 0.02 0.01 0.00 0.00 0.05 0.01 0.01 14 6 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 15 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 16 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.05 0.03 -0.01 17 6 -0.01 -0.01 0.00 -0.06 0.02 0.05 -0.03 -0.02 0.02 18 1 0.01 0.00 0.00 0.41 -0.21 -0.08 0.25 0.24 -0.03 19 6 0.00 0.00 0.00 0.02 0.04 -0.03 0.01 -0.03 0.02 20 1 0.00 0.00 0.00 -0.09 -0.44 0.05 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 -0.01 0.10 -0.01 0.13 0.21 0.00 22 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.00 -0.02 23 1 -0.02 0.00 0.01 -0.02 -0.01 0.00 -0.15 -0.09 0.01 24 1 0.03 0.01 -0.01 0.07 -0.02 -0.07 0.19 0.06 -0.04 25 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.02 26 1 -0.01 0.01 0.00 0.04 0.01 -0.06 0.15 -0.20 -0.03 27 1 0.01 0.00 -0.01 0.03 0.00 -0.03 -0.06 0.16 0.00 28 6 0.00 0.00 0.00 -0.01 -0.06 -0.03 0.03 0.04 0.02 29 1 0.00 0.02 0.00 0.19 0.47 0.01 -0.01 -0.02 -0.01 30 1 0.00 -0.01 0.00 -0.10 -0.12 0.00 -0.03 -0.30 0.02 31 6 0.00 -0.01 0.00 -0.06 0.02 0.06 -0.02 0.05 0.02 32 1 0.00 0.01 0.00 0.47 -0.07 -0.08 0.05 -0.36 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 34 1 -0.02 0.03 -0.01 -0.02 0.04 -0.03 0.15 -0.30 0.12 35 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.12 -0.03 36 6 0.01 -0.04 0.01 0.01 0.00 0.00 -0.05 0.01 -0.01 37 1 -0.12 0.10 -0.05 0.01 0.00 0.00 0.02 -0.07 0.02 38 6 0.02 0.02 0.00 0.00 0.00 0.00 0.05 -0.01 0.01 39 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 40 1 0.44 0.09 0.05 0.02 0.00 0.00 -0.27 -0.01 -0.04 41 6 -0.08 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.11 0.03 42 6 -0.02 0.06 -0.02 -0.02 0.01 0.00 0.18 -0.04 0.03 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.05 0.08 -0.01 -0.01 0.00 0.00 0.02 -0.11 0.03 45 1 0.01 0.09 0.01 0.00 0.01 0.00 0.02 0.02 0.00 46 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 47 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 48 1 -0.07 0.02 -0.02 -0.03 0.01 -0.01 0.05 -0.01 0.01 49 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 0.05 -0.02 54 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 -0.02 0.00 0.00 -0.02 0.01 0.00 0.06 -0.02 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.04 0.02 -0.01 58 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 60 6 0.09 0.11 -0.01 -0.01 -0.01 0.00 0.06 0.07 -0.01 61 6 0.01 0.19 0.02 0.00 0.01 0.00 0.00 -0.02 0.00 62 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 63 1 0.09 0.02 0.00 -0.01 -0.01 0.00 0.11 0.05 0.04 64 1 0.04 0.11 0.00 -0.01 -0.01 0.00 0.06 0.07 0.03 65 1 -0.08 0.03 -0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 66 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 67 1 0.06 0.10 -0.04 -0.01 -0.01 0.01 0.07 0.05 -0.04 68 1 0.10 0.02 0.00 -0.01 0.00 0.00 0.11 0.03 -0.04 69 1 -0.09 0.06 0.06 0.00 0.00 0.00 -0.02 -0.01 0.01 70 6 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 71 1 0.10 0.06 -0.05 -0.01 0.00 0.00 0.05 -0.01 -0.03 72 1 0.01 -0.08 0.01 -0.01 0.01 0.00 0.05 -0.09 0.03 73 1 0.08 0.07 0.05 -0.01 0.00 0.00 0.04 0.00 0.04 74 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 75 1 0.11 -0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.08 0.12 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 77 1 0.05 0.15 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 78 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.04 0.15 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 80 1 -0.09 0.11 0.03 0.00 0.01 0.00 0.01 -0.02 0.00 81 1 0.13 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.04 0.14 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 84 1 -0.05 0.12 0.08 0.00 0.00 0.00 0.01 -0.01 -0.01 85 1 -0.10 -0.07 -0.03 -0.01 0.00 0.00 0.01 0.01 0.00 86 1 0.04 -0.01 0.02 0.03 -0.01 0.01 -0.02 0.01 -0.03 87 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 160 161 162 A A A Frequencies -- 1350.3443 1357.5834 1363.7495 Red. masses -- 1.5266 2.0218 1.4841 Frc consts -- 1.6401 2.1955 1.6263 IR Inten -- 34.5701 148.4871 108.1557 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 4 8 0.05 -0.02 0.01 -0.01 0.01 0.00 -0.04 0.01 -0.01 5 7 0.03 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 0.00 6 7 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 7 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 8 6 0.00 0.02 0.00 0.01 0.00 0.00 0.02 0.02 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 -0.03 0.03 0.00 -0.01 0.01 0.00 -0.07 0.08 0.00 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 13 1 0.06 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.00 14 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 15 6 -0.03 0.02 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 16 1 0.03 0.04 -0.01 -0.01 -0.01 0.00 0.03 0.04 0.00 17 6 -0.03 -0.04 0.00 0.02 0.01 0.00 0.00 -0.03 -0.02 18 1 0.26 0.48 -0.03 -0.14 -0.15 0.03 0.05 0.20 -0.02 19 6 0.00 -0.09 0.04 0.00 0.03 -0.01 0.00 -0.02 0.02 20 1 0.10 0.31 -0.01 -0.04 -0.11 0.00 0.03 0.17 -0.02 21 1 0.18 0.25 0.01 -0.05 -0.07 0.00 0.00 -0.05 0.01 22 6 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.01 0.02 0.02 23 1 -0.27 -0.08 0.07 0.10 0.01 -0.03 -0.14 0.03 0.06 24 1 0.36 0.13 -0.05 -0.13 -0.05 0.01 0.04 0.03 0.03 25 6 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.04 -0.01 -0.01 26 1 0.04 -0.05 -0.01 0.05 -0.07 0.01 -0.24 0.34 0.02 27 1 0.06 0.05 -0.05 -0.07 0.04 0.03 0.12 -0.13 -0.04 28 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.06 -0.09 -0.03 29 1 0.00 0.04 -0.03 -0.04 -0.10 0.00 0.13 0.39 0.01 30 1 -0.05 -0.22 0.02 0.01 -0.02 0.01 0.03 0.31 -0.04 31 6 0.00 0.02 0.02 0.00 0.01 -0.01 0.00 -0.04 0.01 32 1 -0.01 -0.16 0.02 -0.03 -0.10 -0.01 0.03 0.54 0.03 33 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 34 1 -0.10 0.15 -0.08 0.01 -0.04 0.01 0.08 -0.09 0.07 35 6 -0.01 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 0.00 36 6 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 37 1 0.02 0.00 0.01 0.01 -0.01 0.00 -0.06 0.03 -0.02 38 6 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 39 6 0.02 -0.02 0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 40 1 0.14 0.01 0.02 -0.03 0.00 -0.01 -0.13 -0.01 -0.02 41 6 -0.01 0.05 -0.01 -0.01 -0.01 0.00 0.04 -0.05 0.02 42 6 -0.09 0.01 -0.01 0.02 -0.01 0.00 0.06 0.02 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.03 0.00 45 1 0.02 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 46 6 0.00 0.01 -0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.01 47 6 0.01 -0.02 0.00 0.02 -0.07 0.02 0.00 -0.01 0.00 48 1 -0.01 -0.02 0.00 0.26 -0.18 0.08 0.07 -0.04 0.01 49 6 0.02 0.04 0.00 0.10 0.19 -0.02 0.01 0.03 0.00 50 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 0.00 -0.07 0.01 -0.01 -0.01 0.00 0.00 52 6 -0.02 0.00 0.00 -0.11 0.00 -0.01 -0.02 0.00 0.00 53 1 0.01 -0.11 0.03 0.05 -0.48 0.10 0.01 -0.06 0.01 54 6 0.00 -0.02 0.00 0.02 -0.10 0.02 0.00 -0.02 0.00 55 1 -0.09 0.03 -0.02 -0.30 0.10 -0.06 -0.02 0.01 0.00 56 6 0.01 0.00 0.00 0.04 0.02 0.00 0.01 0.01 0.00 57 1 0.10 -0.05 0.02 0.43 -0.21 0.08 0.06 -0.03 0.01 58 1 -0.01 0.05 -0.01 -0.02 0.24 -0.04 0.00 0.03 0.00 59 1 0.02 0.02 0.00 0.08 0.05 0.00 0.00 0.00 0.00 60 6 -0.02 -0.03 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 61 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 62 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 63 1 -0.04 -0.02 -0.03 0.01 0.01 0.02 0.03 0.02 0.03 64 1 -0.03 -0.02 -0.02 0.02 0.00 0.02 0.02 0.02 0.01 65 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.02 66 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.04 -0.01 0.02 0.01 0.00 -0.01 0.02 0.01 -0.01 68 1 -0.04 -0.01 0.03 0.01 0.00 -0.01 0.03 0.00 -0.03 69 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 71 1 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 -0.04 0.00 72 1 -0.03 0.04 -0.01 0.01 -0.01 0.00 0.03 -0.03 0.01 73 1 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 -0.03 0.01 74 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 75 1 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 76 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.01 -0.03 0.02 77 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 78 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.02 80 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.03 -0.02 81 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 83 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 84 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 85 1 0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.01 0.01 86 1 0.03 -0.02 0.02 0.03 -0.03 0.02 0.00 -0.01 0.00 87 1 -0.03 0.00 0.01 -0.08 -0.01 0.01 -0.01 0.00 0.00 163 164 165 A A A Frequencies -- 1368.9490 1374.5918 1376.8668 Red. masses -- 2.2997 2.8461 2.0447 Frc consts -- 2.5392 3.1685 2.2839 IR Inten -- 11.3505 140.4840 9.7220 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.05 -0.02 0.00 -0.08 0.03 -0.01 4 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 5 7 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 6 7 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 0.05 0.00 0.08 -0.08 0.00 8 6 0.00 0.00 0.00 -0.07 -0.03 -0.01 0.14 0.05 0.02 9 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.05 -0.02 -0.01 10 1 0.00 0.00 0.00 0.19 -0.19 0.00 -0.32 0.33 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.04 0.00 13 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 0.04 0.00 14 6 0.00 0.00 0.00 0.01 0.04 0.01 -0.01 -0.06 -0.01 15 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.01 16 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.04 0.04 0.01 17 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 0.01 18 1 0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.11 0.00 0.04 19 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 0.05 -0.01 20 1 0.00 -0.01 0.00 0.07 0.12 0.02 -0.08 -0.19 -0.01 21 1 0.00 0.00 0.00 0.05 0.10 -0.01 -0.07 -0.13 0.00 22 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.02 0.00 -0.01 23 1 0.01 0.00 0.00 0.03 0.00 -0.01 0.06 0.00 -0.02 24 1 0.00 0.00 0.00 0.20 0.05 -0.06 -0.21 -0.06 0.05 25 6 0.00 0.00 0.00 -0.03 0.04 0.01 0.01 -0.03 0.00 26 1 0.01 -0.01 0.00 0.13 -0.14 -0.04 -0.02 -0.01 0.05 27 1 -0.01 0.00 0.00 0.08 -0.08 -0.03 -0.15 0.14 0.05 28 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.02 0.02 29 1 -0.01 -0.01 0.00 -0.03 -0.12 -0.01 -0.06 -0.07 -0.04 30 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.08 0.02 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 32 1 -0.01 -0.02 0.00 -0.06 -0.13 0.01 0.04 -0.31 -0.04 33 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 34 1 -0.02 0.03 -0.02 -0.22 0.33 -0.17 -0.17 0.23 -0.13 35 6 0.00 -0.01 0.00 -0.04 -0.10 0.02 -0.03 -0.05 0.01 36 6 0.00 -0.02 0.00 0.05 -0.11 0.04 0.03 -0.04 0.02 37 1 -0.03 0.02 -0.01 -0.20 0.14 -0.07 -0.05 0.04 -0.02 38 6 0.00 0.02 0.00 -0.03 0.12 -0.04 -0.01 0.05 -0.01 39 6 -0.01 0.01 -0.01 -0.09 0.04 -0.02 -0.03 0.01 -0.01 40 1 -0.08 0.00 -0.01 -0.36 -0.01 -0.04 -0.10 0.00 -0.01 41 6 0.03 -0.03 0.01 0.18 -0.14 0.06 0.07 -0.05 0.02 42 6 0.01 0.01 0.00 0.01 0.11 -0.03 -0.02 0.05 -0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 -0.10 -0.04 -0.01 -0.04 -0.02 0.00 45 1 0.00 0.00 0.00 -0.03 -0.06 -0.01 0.03 0.09 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.07 0.03 -0.02 0.03 -0.02 0.01 -0.07 0.03 -0.01 49 6 -0.03 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 50 6 -0.04 0.16 -0.04 0.01 -0.03 0.01 0.00 -0.01 0.00 51 6 0.16 -0.08 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 52 6 0.09 -0.04 0.02 -0.02 0.01 0.00 0.01 0.00 0.00 53 1 0.05 -0.52 0.13 -0.01 0.05 -0.01 -0.01 0.07 -0.01 54 6 -0.03 0.09 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 55 1 -0.50 0.16 -0.09 0.06 -0.02 0.01 0.05 -0.02 0.01 56 6 -0.14 -0.11 0.00 0.02 0.02 0.00 0.01 0.01 0.00 57 1 0.16 -0.06 0.03 -0.01 0.00 0.00 -0.05 0.02 -0.01 58 1 -0.04 0.20 -0.05 0.00 -0.02 0.00 0.00 -0.04 0.01 59 1 0.36 0.29 -0.02 -0.05 -0.04 0.00 -0.03 -0.03 0.00 60 6 -0.01 0.01 0.00 -0.06 0.03 -0.02 -0.03 0.01 -0.01 61 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.03 -0.01 62 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 0.01 63 1 0.00 0.01 0.03 0.01 0.00 0.06 -0.02 -0.02 0.00 64 1 0.01 0.00 0.01 0.02 0.04 0.00 -0.02 0.01 -0.02 65 1 0.00 0.00 0.00 -0.04 0.04 0.03 -0.03 0.03 -0.02 66 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 67 1 0.01 0.01 -0.01 0.05 0.02 -0.02 -0.02 0.02 0.01 68 1 0.01 0.00 -0.02 0.02 -0.02 -0.08 -0.01 -0.01 0.00 69 1 0.00 0.00 -0.01 -0.02 0.02 -0.07 -0.01 0.02 -0.01 70 6 0.00 0.01 0.00 0.02 0.03 0.00 0.01 0.01 0.00 71 1 0.00 -0.03 0.00 -0.03 -0.17 0.01 -0.02 -0.04 0.01 72 1 0.02 -0.02 0.01 0.10 -0.08 0.02 0.02 -0.01 0.00 73 1 0.00 -0.03 0.01 -0.03 -0.16 0.04 -0.02 -0.05 0.00 74 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.02 75 1 0.00 0.00 0.00 -0.04 -0.01 -0.07 0.04 0.01 0.11 76 1 0.00 0.00 0.00 -0.02 0.08 -0.06 0.03 -0.12 0.12 77 1 0.00 0.00 0.00 -0.04 0.06 -0.04 0.07 -0.10 0.07 78 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.03 79 1 0.00 0.00 0.00 -0.05 0.04 0.04 0.09 -0.08 -0.07 80 1 0.00 0.00 0.00 -0.03 0.05 0.07 0.06 -0.09 -0.13 81 1 0.00 0.00 0.00 -0.03 -0.02 0.05 0.06 0.04 -0.09 82 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.02 -0.01 83 1 0.00 0.00 0.00 -0.06 -0.06 -0.04 0.11 0.11 0.08 84 1 0.00 0.00 0.00 -0.06 -0.07 0.01 0.12 0.13 -0.03 85 1 0.00 0.00 0.00 -0.12 -0.01 -0.02 0.22 0.02 0.03 86 1 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 87 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1379.3161 1389.0819 1391.4463 Red. masses -- 1.4739 2.5564 1.2381 Frc consts -- 1.6521 2.9063 1.4123 IR Inten -- 37.9510 44.4374 27.1585 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.01 0.00 0.01 -0.01 0.00 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 7 -0.01 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.03 0.00 -0.09 -0.05 -0.01 0.00 0.00 0.00 8 6 0.05 0.01 0.01 0.18 -0.04 0.02 0.00 0.00 0.00 9 6 -0.02 -0.01 0.00 -0.07 0.02 -0.01 0.00 0.00 0.00 10 1 -0.11 0.11 0.00 -0.20 0.18 -0.01 0.01 -0.01 -0.01 11 6 -0.01 -0.01 0.00 -0.11 -0.04 -0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.12 0.04 0.01 0.00 0.00 0.00 13 1 -0.06 0.01 0.00 -0.32 0.00 -0.03 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 0.07 0.11 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.07 -0.01 0.00 0.00 0.00 16 1 0.06 0.02 0.01 -0.16 -0.12 -0.02 0.01 0.00 0.00 17 6 0.00 0.02 -0.01 0.01 0.07 0.01 0.00 0.01 0.00 18 1 -0.05 -0.05 0.00 0.11 -0.27 -0.05 0.00 -0.03 0.00 19 6 0.03 0.01 -0.01 -0.04 -0.10 0.00 0.00 -0.01 0.00 20 1 0.08 0.07 0.03 0.08 0.15 0.03 0.00 0.01 0.00 21 1 -0.04 -0.14 0.01 0.18 0.41 -0.03 0.01 0.03 0.00 22 6 -0.10 -0.06 0.04 0.06 0.04 -0.02 0.00 0.00 0.00 23 1 0.33 0.11 -0.08 -0.36 -0.12 0.09 -0.02 -0.01 0.00 24 1 0.46 0.06 -0.17 0.01 0.03 0.01 0.00 0.00 0.00 25 6 -0.06 0.11 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 26 1 0.34 -0.32 -0.17 -0.08 0.06 0.02 0.00 0.00 0.00 27 1 0.24 -0.30 -0.07 0.15 -0.09 -0.05 0.01 0.00 0.00 28 6 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.05 -0.13 0.07 -0.02 -0.06 0.00 0.00 0.00 0.00 30 1 0.06 0.14 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 31 6 -0.01 -0.03 -0.01 0.03 -0.02 0.01 0.00 0.00 0.00 32 1 0.02 0.15 -0.01 -0.09 0.09 0.05 0.00 0.00 0.00 33 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.09 -0.10 0.05 0.04 -0.04 0.03 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.01 0.00 -0.02 0.02 -0.01 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 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.02 0.00 -0.10 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 0.03 -0.02 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 -0.02 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.01 0.00 -0.05 0.03 0.00 0.00 0.00 0.02 62 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 63 1 0.00 0.00 0.00 0.00 0.01 0.02 0.03 0.05 0.10 64 1 0.00 -0.01 0.00 0.02 0.00 0.02 0.08 -0.01 0.07 65 1 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.10 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 67 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.09 0.03 0.04 68 1 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.08 69 1 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.08 70 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 72 1 -0.01 0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.01 73 1 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 74 6 0.00 0.01 -0.01 0.02 0.00 0.01 -0.04 0.04 -0.09 75 1 0.02 0.00 0.04 -0.07 -0.01 -0.01 0.16 0.00 0.39 76 1 0.01 -0.04 0.04 0.00 0.04 0.00 0.01 -0.25 0.35 77 1 0.03 -0.03 0.02 -0.03 -0.01 -0.02 0.28 -0.19 0.22 78 6 -0.01 0.01 0.01 0.01 0.00 0.00 0.05 -0.02 -0.07 79 1 0.03 -0.02 -0.02 0.00 -0.02 -0.01 -0.29 0.12 0.17 80 1 0.02 -0.03 -0.04 0.00 0.03 -0.04 -0.07 0.12 0.33 81 1 0.02 0.01 -0.03 -0.04 0.00 -0.04 -0.18 -0.07 0.30 82 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 -0.01 83 1 0.04 0.04 0.03 0.08 0.15 0.04 0.03 0.00 0.02 84 1 0.04 0.05 -0.01 0.08 0.14 0.01 0.00 0.03 0.00 85 1 0.08 0.01 0.01 0.13 0.00 0.01 0.02 0.00 0.04 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1394.1732 1398.1400 1399.6018 Red. masses -- 1.2379 1.5704 1.2956 Frc consts -- 1.4176 1.8087 1.4953 IR Inten -- 13.9021 130.1123 14.7712 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 6 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.08 -0.01 0.01 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 10 1 -0.01 0.01 0.00 -0.08 0.07 0.00 0.04 -0.04 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.05 0.01 0.01 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.07 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.22 -0.07 -0.04 0.04 0.01 0.00 17 6 0.00 0.00 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.24 0.47 -0.04 0.02 -0.04 -0.01 19 6 0.00 0.00 0.00 0.04 0.06 0.01 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 -0.04 0.03 -0.07 0.03 0.05 0.00 21 1 0.00 0.00 0.00 -0.18 -0.32 0.05 -0.02 0.01 0.00 22 6 0.00 0.00 0.00 -0.07 -0.02 0.02 -0.03 0.00 0.01 23 1 0.00 0.00 0.00 0.30 0.10 -0.08 0.11 0.01 -0.03 24 1 0.00 0.00 0.00 0.02 0.01 0.02 0.04 0.02 -0.01 25 6 0.00 0.00 0.00 0.05 -0.03 -0.01 0.02 -0.02 -0.01 26 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 27 1 0.00 0.00 0.00 -0.20 0.18 0.06 -0.08 0.09 0.02 28 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.04 0.00 30 1 0.00 0.00 0.00 -0.01 -0.18 0.00 0.00 -0.07 0.00 31 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 32 1 0.00 0.00 0.00 -0.10 0.18 0.05 -0.01 0.02 0.01 33 6 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 -0.01 0.01 0.01 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 0.01 41 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 45 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 46 6 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 -0.02 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 61 6 0.00 0.00 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 62 6 -0.03 -0.01 -0.07 0.00 0.00 -0.01 -0.04 0.00 -0.07 63 1 0.10 0.15 0.28 0.01 0.02 0.02 0.11 0.16 0.26 64 1 0.25 -0.01 0.19 0.02 0.00 0.02 0.23 -0.04 0.20 65 1 0.05 -0.06 0.32 0.01 -0.01 0.03 0.08 -0.09 0.29 66 6 0.07 -0.03 -0.08 0.00 0.00 0.00 -0.03 0.02 0.03 67 1 -0.39 0.14 0.17 0.02 -0.01 -0.01 0.15 -0.09 -0.07 68 1 -0.22 -0.06 0.39 0.00 0.00 -0.02 0.10 0.04 -0.15 69 1 -0.16 0.25 0.33 0.01 -0.01 -0.02 0.09 -0.13 -0.10 70 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 0.09 -0.02 71 1 -0.03 0.05 0.02 0.01 -0.04 -0.01 0.06 -0.35 -0.08 72 1 -0.04 0.05 0.03 0.03 -0.03 0.01 0.24 -0.27 0.07 73 1 0.01 0.05 -0.02 0.00 -0.04 0.02 0.03 -0.30 0.21 74 6 0.01 -0.01 0.02 0.02 -0.01 0.02 -0.01 0.00 -0.01 75 1 -0.04 0.00 -0.10 -0.09 -0.01 -0.09 0.04 0.00 0.04 76 1 0.00 0.07 -0.09 -0.01 0.09 -0.08 0.00 -0.03 0.05 77 1 -0.07 0.05 -0.05 -0.09 0.03 -0.07 0.05 0.00 0.04 78 6 -0.01 0.00 0.02 0.03 -0.01 -0.03 -0.02 0.01 0.03 79 1 0.05 -0.03 -0.03 -0.16 0.04 0.09 0.11 -0.04 -0.06 80 1 0.02 -0.04 -0.06 -0.04 0.09 0.15 0.03 -0.07 -0.12 81 1 0.05 0.02 -0.07 -0.13 -0.04 0.12 0.10 0.03 -0.11 82 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 83 1 -0.01 0.00 -0.01 -0.08 -0.04 -0.08 0.08 0.06 0.07 84 1 -0.01 -0.01 0.00 -0.09 -0.05 0.05 0.09 0.07 -0.03 85 1 -0.01 0.00 -0.01 -0.12 -0.02 -0.01 0.11 0.01 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1400.4507 1403.1744 1404.2840 Red. masses -- 1.4779 1.4818 1.6370 Frc consts -- 1.7078 1.7189 1.9020 IR Inten -- 24.0542 81.9702 8.0636 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.05 0.02 0.00 0.01 0.00 0.00 4 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 7 0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 6 7 0.01 0.00 0.01 0.00 0.00 -0.01 -0.07 0.02 -0.02 7 6 0.00 -0.01 0.00 0.06 -0.01 0.00 -0.01 0.01 0.00 8 6 0.02 0.01 0.00 0.05 0.02 0.01 -0.01 0.00 0.00 9 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 10 1 -0.04 0.04 0.00 -0.16 0.17 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 13 1 0.06 0.01 0.01 -0.08 0.02 -0.01 -0.01 0.00 0.00 14 6 -0.01 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.01 0.00 15 6 -0.01 0.02 0.00 0.01 0.03 0.00 0.01 0.00 0.00 16 1 -0.18 -0.02 -0.01 0.11 0.05 0.03 -0.01 -0.01 0.00 17 6 -0.01 -0.05 0.01 0.04 0.04 0.00 0.06 -0.04 0.00 18 1 -0.03 0.26 0.04 -0.26 -0.29 0.05 -0.20 0.17 0.09 19 6 0.00 0.06 0.03 -0.02 -0.05 -0.01 -0.02 0.02 0.01 20 1 -0.14 -0.24 -0.01 0.11 0.15 0.05 -0.03 0.02 0.01 21 1 0.03 -0.11 0.00 0.08 0.15 -0.03 0.05 -0.03 -0.01 22 6 0.10 -0.01 -0.03 -0.03 0.01 0.01 0.04 0.01 -0.01 23 1 -0.39 -0.04 0.10 0.08 -0.01 -0.02 -0.12 -0.04 0.03 24 1 -0.17 -0.08 0.04 0.09 0.04 -0.02 -0.13 -0.04 0.02 25 6 -0.09 0.07 0.03 0.02 -0.02 -0.01 -0.03 -0.02 0.00 26 1 0.08 -0.13 -0.01 -0.03 0.05 -0.01 0.05 -0.10 -0.04 27 1 0.30 -0.34 -0.09 -0.05 0.09 0.02 0.05 0.07 -0.01 28 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.05 0.10 -0.03 29 1 -0.01 -0.17 0.02 0.02 0.11 -0.02 0.02 -0.15 0.03 30 1 0.01 0.23 0.00 -0.02 -0.02 0.01 -0.17 -0.43 0.00 31 6 -0.01 0.02 -0.02 -0.04 0.00 0.01 -0.09 -0.08 0.03 32 1 0.02 -0.08 -0.03 0.19 -0.13 -0.06 0.48 0.31 -0.11 33 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.06 0.00 34 1 -0.05 0.04 -0.04 0.02 -0.02 0.01 0.28 -0.26 0.17 35 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 36 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 37 1 0.04 -0.03 0.01 0.00 0.00 0.00 -0.11 0.12 -0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 39 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 40 1 0.04 0.00 0.01 0.04 0.00 0.00 0.04 0.02 0.00 41 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 0.01 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.11 -0.03 45 1 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 48 1 -0.02 0.01 0.00 -0.03 0.01 0.00 0.02 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 61 6 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 62 6 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 63 1 0.05 0.06 0.09 0.03 0.04 0.04 -0.01 0.00 0.00 64 1 0.09 -0.01 0.07 0.05 0.00 0.04 -0.01 -0.01 0.00 65 1 0.04 -0.04 0.12 0.03 -0.03 0.07 0.00 0.00 0.00 66 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 67 1 0.07 -0.04 -0.03 0.05 -0.02 -0.02 -0.01 -0.01 0.00 68 1 0.04 0.01 -0.07 0.02 0.00 -0.04 -0.01 0.00 -0.01 69 1 0.04 -0.05 -0.05 0.02 -0.03 -0.04 0.00 0.00 0.00 70 6 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 71 1 0.03 -0.13 -0.03 0.01 -0.09 -0.02 -0.01 0.00 0.01 72 1 0.09 -0.10 0.03 0.06 -0.06 0.02 0.00 0.01 0.00 73 1 0.01 -0.11 0.08 0.01 -0.07 0.05 -0.01 -0.01 -0.01 74 6 0.01 -0.01 0.02 0.03 -0.01 0.04 0.00 0.00 0.00 75 1 -0.05 0.00 -0.08 -0.12 0.00 -0.16 0.01 0.00 0.01 76 1 0.00 0.06 -0.07 0.00 0.12 -0.15 0.00 -0.01 0.01 77 1 -0.06 0.03 -0.05 -0.14 0.05 -0.11 0.01 -0.01 0.01 78 6 0.02 0.00 -0.02 0.04 0.00 -0.04 0.00 0.00 0.00 79 1 -0.09 0.02 0.05 -0.21 0.04 0.11 0.02 -0.01 -0.01 80 1 -0.02 0.04 0.09 -0.04 0.09 0.21 0.00 -0.01 -0.02 81 1 -0.06 -0.02 0.07 -0.16 -0.05 0.17 0.01 0.00 -0.02 82 6 0.03 0.01 0.00 0.07 0.03 0.01 -0.01 0.00 0.00 83 1 -0.08 -0.06 -0.07 -0.19 -0.14 -0.17 0.03 0.02 0.02 84 1 -0.09 -0.08 0.03 -0.22 -0.17 0.08 0.03 0.03 -0.01 85 1 -0.11 -0.01 -0.01 -0.25 -0.03 -0.03 0.04 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 175 176 177 A A A Frequencies -- 1411.7076 1424.0114 1425.3265 Red. masses -- 1.5649 1.3108 1.2663 Frc consts -- 1.8375 1.5661 1.5157 IR Inten -- 187.9715 22.7754 33.8314 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 0.02 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 7 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 7 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 6 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.04 0.04 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 11 6 0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 13 1 0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.00 0.00 0.06 0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 16 1 0.28 0.08 0.01 -0.07 -0.04 -0.01 -0.02 -0.01 0.00 17 6 -0.10 0.06 0.02 0.02 -0.01 0.00 0.01 -0.01 0.00 18 1 0.45 -0.22 -0.15 -0.08 0.02 0.03 -0.04 0.02 0.01 19 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 -0.25 -0.02 0.02 0.06 0.00 0.00 0.02 0.00 21 1 -0.04 0.09 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 22 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 -0.09 0.01 0.00 0.01 0.00 0.00 0.01 0.00 24 1 -0.08 -0.03 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 25 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 28 6 -0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 -0.06 -0.26 0.06 0.01 0.04 -0.01 0.01 0.02 0.00 30 1 0.02 -0.20 -0.02 -0.01 0.02 0.00 0.01 0.02 0.00 31 6 0.10 -0.06 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 32 1 -0.32 0.34 0.13 0.05 -0.04 -0.02 0.03 -0.02 -0.01 33 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 34 1 0.09 -0.07 0.07 0.00 0.00 0.00 0.02 -0.04 0.02 35 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.00 36 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 -0.06 0.06 -0.03 0.01 -0.01 0.00 -0.03 0.02 -0.01 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 45 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 49 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 59 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.06 63 1 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.11 -0.14 -0.25 64 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.24 0.00 -0.18 65 1 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.05 0.07 -0.30 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.05 67 1 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.25 0.07 0.11 68 1 -0.01 0.00 0.01 0.03 0.01 0.00 -0.13 -0.03 0.24 69 1 -0.01 0.01 0.01 0.02 -0.02 0.01 -0.09 0.14 0.21 70 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.09 -0.02 71 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.06 -0.37 -0.08 72 1 0.04 -0.04 0.01 -0.01 0.01 -0.01 0.26 -0.28 0.06 73 1 -0.01 -0.05 0.02 0.00 0.01 0.00 0.01 -0.34 0.21 74 6 0.00 0.00 0.00 -0.02 0.03 -0.05 0.00 0.00 0.00 75 1 0.01 0.00 0.00 0.10 0.01 0.24 0.01 0.00 0.01 76 1 0.01 -0.02 -0.01 0.01 -0.17 0.21 0.01 -0.01 -0.01 77 1 0.00 -0.01 0.00 0.17 -0.13 0.13 -0.01 -0.01 0.00 78 6 0.00 0.00 0.00 -0.04 0.02 0.05 0.00 0.00 0.00 79 1 -0.01 0.00 0.00 0.22 -0.12 -0.14 0.01 0.01 0.00 80 1 0.01 -0.01 0.01 0.06 -0.11 -0.24 -0.01 0.02 -0.01 81 1 0.01 0.00 0.01 0.14 0.06 -0.24 -0.02 0.00 0.00 82 6 0.03 0.02 0.01 0.09 0.05 0.02 0.00 0.00 0.00 83 1 -0.10 -0.10 -0.09 -0.27 -0.23 -0.23 0.00 0.00 0.00 84 1 -0.12 -0.11 0.03 -0.30 -0.26 0.10 0.00 0.00 0.00 85 1 -0.15 -0.01 -0.02 -0.39 -0.04 -0.04 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1443.6784 1448.7874 1458.2638 Red. masses -- 1.6330 1.6605 1.8139 Frc consts -- 2.0052 2.0536 2.2727 IR Inten -- 24.9074 157.4061 115.1712 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 7 -0.07 0.04 0.00 -0.09 0.07 0.01 -0.01 0.00 0.00 6 7 0.09 0.02 0.03 -0.04 -0.02 -0.02 -0.02 0.01 -0.01 7 6 0.02 0.01 0.00 0.04 -0.02 0.00 0.00 0.01 0.00 8 6 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 11 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 13 1 -0.16 -0.02 -0.02 -0.17 -0.03 -0.02 -0.02 0.00 0.00 14 6 0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.00 0.00 15 6 0.01 -0.04 -0.01 0.00 -0.08 -0.01 0.01 0.00 0.00 16 1 0.51 0.08 0.02 0.73 0.10 0.03 0.01 0.00 0.00 17 6 0.03 -0.02 -0.01 0.03 -0.06 0.00 0.01 -0.01 0.00 18 1 0.00 0.14 0.01 0.00 0.23 0.03 -0.04 0.04 0.02 19 6 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 20 1 -0.02 -0.02 0.02 -0.04 -0.07 0.01 0.00 0.00 0.01 21 1 0.03 -0.06 -0.01 0.01 -0.09 -0.01 0.01 -0.01 0.00 22 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.02 -0.01 0.00 -0.03 0.07 0.01 -0.01 0.02 0.00 24 1 -0.05 -0.02 0.01 -0.04 -0.01 0.07 0.00 0.00 0.02 25 6 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.04 -0.05 -0.07 -0.02 0.02 0.07 0.00 0.00 0.00 27 1 0.06 0.05 -0.01 -0.05 -0.07 0.01 0.00 -0.01 0.00 28 6 0.03 0.03 -0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 29 1 0.00 -0.05 -0.03 0.00 0.08 -0.03 0.02 0.03 0.02 30 1 -0.11 -0.14 0.02 0.02 0.15 0.00 0.03 0.03 -0.01 31 6 -0.06 -0.04 0.00 0.03 0.06 0.00 -0.01 0.01 0.00 32 1 0.13 0.40 -0.03 -0.07 -0.32 0.01 0.05 -0.08 -0.02 33 6 -0.03 -0.10 0.02 0.01 0.06 -0.01 0.00 -0.02 0.01 34 1 -0.39 0.36 -0.22 0.19 -0.16 0.10 0.09 -0.14 0.06 35 6 0.04 0.06 -0.01 -0.05 -0.05 0.01 0.09 0.06 0.00 36 6 -0.05 0.03 -0.02 0.03 -0.01 0.01 -0.01 -0.01 0.00 37 1 0.07 -0.11 0.04 0.01 0.02 -0.01 -0.14 0.13 -0.06 38 6 0.02 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 0.00 39 6 0.03 0.00 0.00 -0.03 -0.01 0.00 0.03 0.03 0.00 40 1 -0.12 -0.04 -0.01 0.12 0.03 0.01 -0.16 -0.01 -0.02 41 6 -0.02 -0.03 0.00 0.01 0.03 -0.01 0.02 -0.04 0.01 42 6 -0.03 0.01 0.00 0.04 0.00 0.00 -0.08 -0.01 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 44 1 -0.03 -0.14 0.03 0.02 0.06 -0.01 0.00 0.07 -0.02 45 1 -0.05 -0.07 -0.01 -0.07 -0.11 -0.02 -0.01 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.09 0.04 48 1 0.01 0.00 0.00 -0.03 0.01 0.00 -0.40 0.15 -0.11 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.01 53 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.15 0.04 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 55 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 -0.09 0.03 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 58 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.05 -0.31 0.06 59 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.14 -0.13 0.01 60 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 63 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.03 64 1 0.02 0.04 0.01 -0.03 -0.04 -0.01 0.05 0.03 0.02 65 1 -0.02 0.02 0.02 0.03 -0.02 -0.03 -0.03 0.03 0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 67 1 0.02 0.04 -0.01 -0.02 -0.03 0.01 0.06 0.07 -0.03 68 1 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 69 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.03 0.03 -0.09 70 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 71 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.03 72 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 73 1 0.00 0.02 -0.01 0.01 -0.02 0.02 -0.03 0.03 -0.05 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 0.00 0.00 0.02 0.00 -0.04 -0.03 0.00 0.02 76 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 77 1 0.00 0.00 0.00 -0.01 0.04 -0.01 0.01 -0.03 0.01 78 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.04 0.02 0.01 -0.01 -0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.00 0.00 0.00 0.01 0.00 0.04 -0.01 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 84 1 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 85 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.20 0.20 -0.16 87 1 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.38 -0.26 -0.27 181 182 183 A A A Frequencies -- 1463.6181 1468.0127 1473.8093 Red. masses -- 2.1998 2.6769 1.0556 Frc consts -- 2.7764 3.3989 1.3509 IR Inten -- 269.2973 98.3866 1.8398 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.02 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 4 8 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 7 0.03 0.00 0.01 0.03 0.03 0.01 0.00 0.00 0.00 6 7 0.05 -0.02 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 7 6 0.08 -0.08 0.00 0.14 -0.14 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 9 6 -0.01 0.04 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 10 1 0.09 -0.10 0.00 0.13 -0.14 0.00 0.00 0.00 0.00 11 6 0.00 -0.05 0.00 0.01 -0.07 -0.01 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.20 0.01 0.02 0.29 0.02 0.03 -0.01 0.00 0.00 14 6 -0.02 0.12 0.01 -0.02 0.19 0.02 0.00 0.00 0.00 15 6 -0.04 -0.03 -0.01 -0.07 -0.06 -0.01 0.00 0.00 0.00 16 1 -0.13 -0.05 -0.01 0.01 -0.04 0.00 -0.01 0.00 0.00 17 6 0.01 0.02 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.06 -0.14 0.00 -0.14 -0.10 0.03 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.05 0.01 0.02 0.03 0.01 0.00 0.00 0.00 21 1 0.02 0.04 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 25 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 27 1 0.05 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 -0.04 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 30 1 -0.07 -0.07 0.02 0.02 0.02 0.00 -0.01 0.00 0.00 31 6 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.07 0.20 -0.01 0.05 -0.07 -0.02 0.00 0.01 0.00 33 6 -0.01 0.02 -0.01 0.01 -0.04 0.01 0.00 0.00 0.00 34 1 -0.15 0.20 -0.11 0.06 -0.10 0.04 -0.01 0.01 -0.01 35 6 -0.11 -0.08 0.01 0.09 0.07 -0.01 -0.01 -0.01 0.00 36 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 0.21 -0.21 0.09 -0.15 0.15 -0.06 0.02 -0.02 0.01 38 6 0.06 0.04 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 39 6 -0.04 -0.04 0.00 0.04 0.03 0.00 -0.01 0.00 0.00 40 1 0.18 0.01 0.02 -0.16 -0.01 -0.02 0.02 0.00 0.00 41 6 -0.03 0.04 -0.01 0.02 -0.04 0.01 0.00 0.01 0.00 42 6 0.12 0.01 0.01 -0.11 0.00 -0.01 0.02 0.00 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.13 0.03 -0.01 0.08 -0.02 0.00 -0.01 0.00 45 1 0.05 0.05 0.01 0.06 0.06 0.01 0.00 0.00 0.00 46 6 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 47 6 0.06 -0.05 0.03 -0.04 0.03 -0.02 0.01 0.00 0.00 48 1 -0.19 0.07 -0.06 0.10 -0.04 0.04 -0.02 0.01 -0.01 49 6 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 50 6 -0.02 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 51 6 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 52 6 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 53 1 0.00 -0.10 0.02 0.00 0.08 -0.01 0.00 -0.01 0.00 54 6 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 55 1 0.04 -0.05 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 56 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 58 1 0.03 -0.18 0.04 -0.02 0.12 -0.02 0.00 -0.01 0.00 59 1 -0.08 -0.08 0.00 0.05 0.05 0.00 0.00 0.00 0.00 60 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 63 1 0.06 0.05 0.02 0.03 0.00 -0.02 -0.04 -0.05 -0.09 64 1 -0.13 -0.14 -0.05 0.06 0.10 0.01 0.08 0.16 0.00 65 1 0.12 -0.13 -0.12 -0.03 0.03 0.10 -0.10 0.11 0.10 66 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 67 1 -0.09 -0.07 0.04 0.12 0.14 -0.05 -0.06 -0.15 0.03 68 1 0.03 0.02 0.00 -0.03 -0.01 0.04 0.00 -0.01 -0.09 69 1 0.05 -0.04 0.12 -0.06 0.04 -0.17 0.04 -0.03 0.13 70 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.05 -0.04 -0.04 -0.09 0.02 0.05 0.04 0.02 -0.02 72 1 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 -0.01 -0.05 73 1 0.05 -0.01 0.06 -0.06 0.02 -0.07 0.00 -0.02 0.01 74 6 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 0.02 -0.01 75 1 0.15 0.03 -0.13 0.10 0.02 -0.14 -0.33 -0.06 0.28 76 1 0.03 -0.08 -0.01 0.01 -0.02 -0.02 0.00 0.16 -0.19 77 1 -0.03 0.17 -0.05 -0.03 0.16 -0.04 -0.09 -0.43 0.00 78 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.02 -0.01 79 1 -0.04 0.10 0.05 -0.04 0.32 0.13 0.10 0.39 0.09 80 1 0.02 -0.04 0.01 0.04 -0.10 -0.06 0.04 -0.08 -0.22 81 1 0.07 0.00 0.11 0.20 -0.01 0.31 0.23 -0.01 0.32 82 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 83 1 0.04 -0.01 0.04 0.07 -0.02 0.07 0.00 0.08 0.00 84 1 0.05 0.01 -0.03 0.09 -0.04 -0.07 0.00 -0.08 -0.02 85 1 0.01 0.00 0.01 0.00 0.01 -0.03 0.01 0.02 -0.12 86 1 -0.11 0.11 -0.09 0.09 -0.08 0.07 -0.02 0.02 -0.01 87 1 -0.20 -0.14 -0.15 0.14 0.10 0.11 -0.02 -0.02 -0.02 184 185 186 A A A Frequencies -- 1475.6345 1486.5813 1489.9423 Red. masses -- 1.0582 1.0918 1.1033 Frc consts -- 1.3577 1.4216 1.4430 IR Inten -- 2.3020 9.7046 6.1936 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 18 1 -0.01 -0.01 0.00 0.04 -0.06 -0.02 -0.04 -0.03 0.01 19 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.04 -0.03 0.01 20 1 0.00 0.00 0.00 0.15 -0.07 0.21 -0.20 0.08 -0.31 21 1 0.00 0.00 0.00 0.22 -0.06 -0.10 -0.31 0.17 0.14 22 6 0.00 0.00 0.00 0.00 -0.06 -0.05 0.01 -0.01 -0.01 23 1 0.00 0.00 0.00 -0.12 0.62 0.00 -0.08 0.11 0.01 24 1 0.00 0.00 0.00 0.12 0.15 0.59 0.06 0.04 0.11 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 -0.05 26 1 0.00 0.00 0.00 0.01 -0.04 0.05 0.03 -0.15 0.53 27 1 0.00 0.00 0.00 -0.06 -0.01 0.01 -0.40 -0.39 0.03 28 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.01 -0.01 29 1 0.00 0.00 0.00 -0.09 -0.01 -0.12 0.06 0.00 0.06 30 1 0.00 0.00 0.00 -0.14 0.01 0.05 0.05 -0.07 -0.03 31 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 32 1 0.01 0.00 0.00 -0.03 0.05 0.01 0.08 0.05 -0.02 33 6 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 -0.03 0.03 -0.01 35 6 0.01 0.01 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 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 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 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 45 1 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 -0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 60 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.05 -0.10 -0.19 0.01 0.00 0.00 0.04 0.02 -0.01 64 1 0.16 0.36 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.02 65 1 -0.21 0.22 0.23 0.01 -0.01 0.00 0.03 -0.03 0.00 66 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.22 -0.38 0.11 0.00 -0.01 0.00 -0.02 -0.01 0.01 68 1 0.12 0.04 -0.23 0.00 0.00 0.00 0.03 0.01 -0.01 69 1 0.17 -0.15 0.38 0.00 0.00 0.01 0.02 -0.02 0.03 70 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.05 0.08 -0.01 0.00 0.00 0.00 -0.03 0.00 0.02 72 1 0.02 -0.03 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 73 1 -0.07 -0.07 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.02 74 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.11 0.02 -0.12 0.01 0.00 0.00 0.04 0.01 0.00 76 1 -0.01 -0.03 0.06 0.01 -0.01 -0.01 0.02 -0.04 -0.02 77 1 0.03 0.17 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.02 78 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 -0.13 -0.04 -0.01 0.00 0.00 -0.01 0.02 0.01 80 1 -0.03 0.07 0.08 0.00 -0.01 0.00 0.02 -0.03 0.00 81 1 -0.12 -0.01 -0.11 0.01 0.00 0.00 0.04 0.00 0.02 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 -0.05 0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.02 84 1 0.02 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.02 85 1 -0.01 -0.01 0.05 0.01 0.00 0.00 0.02 0.00 0.00 86 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 87 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 187 188 189 A A A Frequencies -- 1490.9911 1491.3630 1493.5996 Red. masses -- 1.0567 1.0662 1.1076 Frc consts -- 1.3841 1.3972 1.4558 IR Inten -- 1.3663 3.1847 1.8776 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 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 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 0.01 0.00 8 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.03 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 24 1 0.01 0.01 0.03 0.01 0.00 0.02 0.00 0.00 -0.01 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.02 0.06 0.00 -0.01 0.02 0.00 0.00 -0.02 27 1 -0.05 -0.04 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 28 6 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 -0.01 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 34 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 35 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 -0.01 0.01 0.00 0.03 -0.03 0.01 -0.02 0.02 -0.01 38 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 39 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 -0.02 0.00 -0.01 0.04 0.01 0.02 -0.02 0.00 0.00 41 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 42 6 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 45 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.03 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 55 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 57 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.01 -0.01 58 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.09 0.01 59 1 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.09 -0.07 0.00 60 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 62 6 0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 63 1 -0.25 -0.08 0.14 -0.19 -0.07 0.07 -0.12 -0.02 0.12 64 1 0.09 -0.13 0.11 0.09 -0.04 0.08 -0.01 -0.17 0.05 65 1 -0.12 0.14 -0.07 -0.12 0.14 -0.01 -0.01 0.02 -0.11 66 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 67 1 0.06 -0.10 -0.03 0.00 0.34 -0.01 -0.07 -0.04 0.03 68 1 -0.16 -0.08 -0.09 0.20 0.12 0.27 0.08 0.04 -0.02 69 1 -0.09 0.11 -0.01 0.07 -0.12 -0.16 0.06 -0.07 0.09 70 6 -0.03 -0.01 -0.01 0.01 0.01 0.03 -0.01 0.00 0.01 71 1 0.29 -0.09 -0.17 -0.01 0.25 0.04 0.15 0.10 -0.06 72 1 -0.16 0.18 0.04 0.14 -0.16 -0.38 -0.02 0.01 -0.19 73 1 0.31 0.09 0.25 -0.31 -0.26 -0.14 0.00 -0.09 0.05 74 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 75 1 -0.15 -0.02 -0.07 -0.08 -0.01 -0.05 -0.09 -0.01 -0.12 76 1 -0.12 0.18 0.16 -0.06 0.11 0.07 -0.10 0.14 0.18 77 1 0.15 0.06 0.09 0.08 0.04 0.05 0.15 0.14 0.07 78 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.03 -0.02 79 1 0.11 0.04 -0.03 0.10 0.07 -0.02 -0.23 -0.08 0.07 80 1 -0.07 0.17 -0.07 -0.06 0.13 -0.08 0.15 -0.34 0.16 81 1 -0.14 -0.03 0.01 -0.10 -0.02 0.03 0.27 0.06 0.00 82 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.03 83 1 0.14 -0.19 0.15 0.09 -0.13 0.10 -0.04 0.32 -0.06 84 1 0.18 -0.12 -0.15 0.12 -0.07 -0.10 -0.10 -0.19 0.00 85 1 -0.16 -0.02 0.00 -0.11 -0.01 0.01 0.11 0.05 -0.35 86 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.08 -0.08 0.06 87 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.07 0.08 0.07 190 191 192 A A A Frequencies -- 1494.0338 1495.1023 1496.9910 Red. masses -- 1.3966 1.3146 1.0960 Frc consts -- 1.8367 1.7314 1.4470 IR Inten -- 1.3806 12.1117 3.3051 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.01 -0.01 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 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.02 -0.02 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.02 -0.02 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.01 0.01 -0.08 -0.01 -0.01 0.01 0.00 0.00 14 6 0.01 0.02 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 15 6 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.01 -0.02 0.00 0.02 0.03 0.00 -0.01 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 20 1 -0.01 0.01 -0.02 0.02 -0.01 0.03 0.25 -0.07 0.38 21 1 -0.02 0.02 0.01 0.03 -0.02 -0.01 0.41 -0.16 -0.18 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 23 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 24 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.10 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.03 26 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 -0.06 0.27 27 1 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.21 -0.18 0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.02 29 1 0.00 0.00 0.00 0.02 0.00 0.03 0.22 -0.04 0.35 30 1 -0.01 -0.01 0.00 0.04 -0.01 -0.01 0.38 -0.16 -0.15 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 33 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.03 0.04 -0.02 35 6 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 37 1 0.03 -0.03 0.01 -0.04 0.04 -0.02 0.02 -0.02 0.01 38 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 39 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 41 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.02 0.00 0.00 0.03 -0.01 -0.01 -0.03 0.01 45 1 0.02 0.02 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 6 0.04 0.00 0.03 0.03 0.00 0.02 0.00 0.00 0.00 47 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.12 0.06 -0.04 -0.08 0.04 -0.02 0.00 0.00 0.00 49 6 -0.07 -0.04 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 50 6 0.05 -0.02 0.01 0.04 -0.01 0.01 0.00 0.00 0.00 51 6 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 0.00 0.00 52 6 -0.05 0.05 -0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 53 1 0.05 0.07 -0.01 0.03 0.07 -0.01 0.00 0.00 0.00 54 6 0.04 -0.06 0.02 0.03 -0.05 0.01 0.00 0.00 0.00 55 1 0.10 0.03 0.01 0.07 0.02 0.00 0.00 0.00 0.00 56 6 -0.04 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 57 1 0.20 -0.03 0.03 0.15 -0.02 0.02 -0.01 0.00 0.00 58 1 0.02 0.21 -0.03 0.01 0.16 -0.03 0.00 -0.01 0.00 59 1 0.23 0.18 -0.01 0.16 0.13 -0.01 -0.01 -0.01 0.00 60 6 0.01 -0.02 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 61 6 0.02 0.01 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 62 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 63 1 -0.05 -0.06 -0.10 -0.02 0.05 0.18 0.00 0.00 -0.01 64 1 0.06 0.13 0.00 -0.09 -0.26 0.02 0.00 0.01 0.00 65 1 -0.08 0.09 0.08 0.09 -0.10 -0.17 0.00 0.00 0.00 66 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 67 1 0.10 0.09 -0.05 -0.13 -0.10 0.06 0.00 0.01 0.00 68 1 -0.11 -0.04 0.06 0.14 0.06 -0.06 0.00 0.00 0.01 69 1 -0.09 0.09 -0.13 0.11 -0.11 0.16 0.00 0.00 0.00 70 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 71 1 -0.01 -0.04 0.00 0.11 0.06 -0.05 0.00 0.00 0.00 72 1 0.01 0.00 0.04 -0.04 0.04 -0.10 0.00 0.00 0.01 73 1 0.02 0.01 0.01 0.04 -0.02 0.05 0.00 0.00 0.00 74 6 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 75 1 -0.20 -0.03 0.02 0.24 0.04 -0.16 -0.02 0.00 0.00 76 1 -0.10 0.19 0.07 0.05 -0.17 0.08 -0.01 0.02 0.00 77 1 0.10 -0.06 0.07 0.00 0.23 -0.04 0.01 -0.01 0.01 78 6 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 79 1 -0.17 -0.25 -0.02 0.06 0.31 0.08 0.00 -0.01 0.00 80 1 0.05 -0.14 0.22 0.05 -0.08 -0.20 0.00 0.00 0.01 81 1 0.03 0.03 -0.17 0.18 -0.01 0.25 -0.01 0.00 -0.01 82 6 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 0.00 83 1 -0.01 0.21 -0.03 0.00 -0.05 0.00 0.01 0.00 0.01 84 1 -0.05 -0.11 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 85 1 0.08 0.03 -0.21 -0.04 0.00 0.03 0.00 0.00 -0.01 86 1 -0.20 0.18 -0.15 -0.14 0.13 -0.11 0.01 -0.01 0.01 87 1 -0.18 -0.19 -0.18 -0.12 -0.13 -0.13 0.01 0.01 0.01 193 194 195 A A A Frequencies -- 1499.3868 1504.8755 1506.2192 Red. masses -- 1.1193 1.1208 1.1033 Frc consts -- 1.4826 1.4955 1.4747 IR Inten -- 10.5365 40.3807 7.3018 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.01 -0.01 0.00 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 7 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 -0.02 0.03 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 8 6 0.03 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 11 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.10 -0.02 -0.01 -0.05 0.00 -0.01 -0.02 -0.01 0.00 14 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 15 6 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.03 0.01 0.00 -0.03 0.00 0.00 0.02 0.01 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.02 0.01 0.00 0.02 0.01 0.00 -0.05 -0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 20 1 0.00 -0.01 0.00 0.01 0.00 0.01 -0.13 0.03 -0.20 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.21 0.09 0.09 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 23 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 0.25 0.01 24 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.05 0.24 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 26 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 0.07 -0.28 27 1 0.01 0.01 0.00 0.00 0.00 0.00 0.22 0.21 -0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.06 0.43 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.48 -0.17 -0.18 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 32 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.01 33 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.03 -0.02 35 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 36 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 37 1 0.02 -0.03 0.01 0.04 -0.04 0.02 0.01 -0.02 0.01 38 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 39 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.03 0.01 0.00 -0.03 0.01 -0.01 -0.02 0.00 45 1 -0.04 -0.07 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 49 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 54 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.02 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 59 1 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 60 6 0.01 -0.01 -0.01 0.01 -0.04 0.01 0.00 0.00 0.00 61 6 -0.02 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 62 6 -0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 63 1 0.15 0.02 -0.17 -0.13 -0.12 -0.16 0.00 0.00 0.00 64 1 -0.01 0.20 -0.08 0.16 0.26 0.03 0.00 0.00 0.00 65 1 0.02 -0.03 0.10 -0.20 0.22 0.18 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.17 0.15 -0.08 0.00 0.00 0.00 68 1 -0.01 0.00 0.01 -0.19 -0.07 0.10 0.00 0.00 0.00 69 1 -0.01 0.01 -0.01 -0.15 0.15 -0.23 0.00 0.00 0.00 70 6 0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 71 1 -0.34 -0.17 0.16 0.14 -0.01 -0.08 0.01 0.00 -0.01 72 1 0.07 -0.06 0.35 -0.04 0.05 -0.06 0.00 0.00 -0.01 73 1 -0.06 0.15 -0.15 0.08 -0.03 0.10 0.00 0.00 0.01 74 6 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 75 1 0.01 0.01 -0.17 0.23 0.04 -0.14 0.00 0.00 0.01 76 1 -0.10 0.08 0.26 0.05 -0.17 0.09 0.00 0.00 -0.01 77 1 0.18 0.24 0.08 0.01 0.21 -0.03 -0.01 -0.01 0.00 78 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 79 1 0.02 0.13 0.04 -0.04 0.15 0.07 0.00 -0.01 0.00 80 1 0.03 -0.06 -0.09 0.09 -0.17 -0.07 0.00 0.00 0.01 81 1 0.10 0.00 0.11 0.20 0.02 0.15 0.00 0.00 -0.01 82 6 0.00 0.02 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 83 1 0.15 -0.04 0.14 -0.13 0.01 -0.13 -0.01 0.01 -0.01 84 1 0.16 -0.27 -0.18 -0.13 0.19 0.15 -0.01 0.01 0.01 85 1 -0.16 0.01 -0.21 0.10 -0.01 0.16 0.01 0.00 0.00 86 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 196 197 198 A A A Frequencies -- 1510.4195 1510.8984 1514.0157 Red. masses -- 1.0780 1.0624 2.4433 Frc consts -- 1.4490 1.4290 3.2998 IR Inten -- 9.3254 21.0296 20.8118 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 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 7 -0.01 0.00 0.00 0.01 0.00 0.00 0.11 -0.02 0.00 6 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 0.01 0.01 8 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.05 -0.07 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 -0.01 10 1 0.01 0.01 0.01 0.00 -0.02 0.01 0.13 -0.34 -0.02 11 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.16 0.02 12 6 -0.02 0.01 0.00 0.01 -0.01 0.00 0.13 -0.08 0.00 13 1 0.05 0.02 0.01 -0.04 -0.01 0.00 -0.36 -0.16 -0.05 14 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.17 0.02 -0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.04 0.01 16 1 0.02 0.00 0.00 -0.01 0.00 0.00 -0.11 0.03 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.09 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.03 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.04 27 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.04 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 32 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 38 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.03 0.01 0.01 0.02 0.00 0.00 0.02 0.00 45 1 0.03 0.06 0.01 -0.02 -0.05 -0.01 -0.22 -0.55 -0.08 46 6 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 -0.01 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 60 6 0.00 -0.01 -0.03 0.00 0.00 0.02 -0.01 0.00 -0.01 61 6 0.01 -0.02 0.02 -0.01 0.00 0.03 0.00 0.02 0.00 62 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 63 1 -0.25 -0.10 0.07 0.13 0.05 -0.06 -0.06 -0.02 0.04 64 1 0.12 -0.04 0.10 -0.03 0.08 -0.05 0.02 -0.04 0.03 65 1 -0.16 0.19 -0.02 0.05 -0.07 0.07 -0.03 0.03 -0.02 66 6 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 67 1 -0.12 0.21 0.05 0.10 -0.05 -0.05 -0.06 0.06 0.02 68 1 0.31 0.16 0.17 -0.19 -0.09 -0.05 0.13 0.07 0.05 69 1 0.17 -0.22 -0.01 -0.11 0.14 -0.07 0.08 -0.09 0.01 70 6 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 71 1 -0.09 -0.21 0.02 0.14 0.12 -0.06 0.01 -0.06 -0.01 72 1 -0.06 0.08 0.32 -0.01 0.00 -0.21 -0.03 0.04 0.07 73 1 0.17 0.21 0.04 -0.03 -0.12 0.04 0.07 0.05 0.03 74 6 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 75 1 0.11 0.02 -0.01 0.23 0.04 0.02 -0.04 -0.01 0.06 76 1 0.06 -0.10 -0.08 0.12 -0.24 -0.08 0.02 0.01 -0.10 77 1 -0.07 0.01 -0.05 -0.12 0.03 -0.09 -0.06 -0.10 -0.02 78 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 79 1 0.12 0.05 -0.04 0.16 0.04 -0.06 -0.06 -0.09 -0.01 80 1 -0.08 0.17 -0.07 -0.11 0.25 -0.10 0.01 -0.02 0.08 81 1 -0.15 -0.03 0.03 -0.21 -0.04 0.00 -0.01 0.01 -0.06 82 6 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 -0.02 0.00 83 1 -0.07 0.26 -0.09 0.06 0.31 0.02 -0.07 0.09 -0.07 84 1 -0.13 -0.08 0.05 -0.03 -0.33 -0.09 -0.08 0.12 0.09 85 1 0.14 0.04 -0.21 0.03 0.06 -0.45 0.08 0.00 0.04 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 199 200 201 A A A Frequencies -- 1522.1543 1524.6266 1530.4487 Red. masses -- 2.3286 1.1419 1.9847 Frc consts -- 3.1787 1.5639 2.7390 IR Inten -- 4.3741 9.0300 14.4518 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 7 -0.08 0.03 -0.04 0.02 -0.01 0.01 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 6 0.01 0.00 0.00 0.01 -0.01 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 1 -0.01 0.01 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 30 1 -0.04 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.12 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 33 6 0.04 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.15 -0.10 0.07 -0.03 0.02 -0.01 -0.01 0.01 -0.01 35 6 0.13 -0.11 0.05 -0.03 0.02 -0.01 -0.01 0.01 0.00 36 6 -0.13 0.01 -0.02 0.03 0.00 0.01 0.01 0.00 0.00 37 1 0.11 -0.28 0.10 -0.03 0.07 -0.03 0.00 0.01 0.00 38 6 0.05 0.15 -0.03 -0.02 -0.04 0.01 0.00 -0.01 0.00 39 6 0.09 -0.05 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 40 1 -0.36 -0.17 -0.01 0.03 0.03 0.00 0.02 0.01 0.00 41 6 -0.09 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 42 6 -0.03 0.08 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.20 -0.50 0.10 0.04 0.12 -0.02 0.01 0.02 0.00 45 1 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.01 48 1 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.12 0.12 -0.04 49 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.12 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.08 -0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.02 -0.02 52 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.04 -0.02 53 1 0.00 0.01 0.00 0.00 0.00 0.00 0.11 -0.29 0.07 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.10 -0.01 55 1 0.02 0.00 0.00 -0.02 0.01 0.00 0.40 -0.18 0.08 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 0.02 57 1 0.02 -0.01 0.00 -0.02 0.01 0.00 0.41 -0.17 0.08 58 1 0.00 0.00 0.00 0.00 0.01 0.00 0.11 -0.30 0.07 59 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.17 0.01 0.02 60 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 61 6 0.00 0.02 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 62 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 63 1 0.11 0.04 -0.05 0.16 0.02 -0.17 -0.07 -0.02 0.03 64 1 -0.05 0.04 -0.05 -0.03 0.19 -0.09 0.02 -0.04 0.03 65 1 0.07 -0.08 0.03 0.05 -0.05 0.14 -0.03 0.03 -0.03 66 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 67 1 -0.04 0.04 0.01 -0.07 0.24 0.03 0.01 -0.03 -0.01 68 1 0.07 0.04 0.04 0.22 0.12 0.20 -0.03 -0.02 -0.03 69 1 0.04 -0.05 0.00 0.12 -0.16 -0.08 -0.02 0.02 0.01 70 6 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 71 1 0.22 0.05 -0.11 0.23 -0.04 -0.13 -0.04 0.00 0.02 72 1 -0.08 0.08 -0.12 -0.13 0.14 -0.04 0.02 -0.02 0.02 73 1 0.12 -0.02 0.13 0.19 0.02 0.18 -0.03 0.00 -0.03 74 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 75 1 0.02 0.00 0.05 0.10 0.01 0.10 0.06 0.01 0.04 76 1 0.03 -0.03 -0.06 0.09 -0.12 -0.16 0.05 -0.07 -0.06 77 1 -0.05 -0.05 -0.03 -0.14 -0.08 -0.08 -0.06 -0.02 -0.04 78 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 79 1 -0.07 -0.05 0.01 -0.16 -0.10 0.03 -0.05 -0.03 0.01 80 1 0.03 -0.07 0.06 0.08 -0.18 0.13 0.03 -0.06 0.04 81 1 0.05 0.01 -0.04 0.14 0.04 -0.08 0.05 0.01 -0.02 82 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 83 1 0.07 -0.08 0.08 0.16 -0.17 0.17 0.05 -0.04 0.05 84 1 0.09 -0.06 -0.08 0.20 -0.14 -0.17 0.05 -0.04 -0.05 85 1 -0.09 -0.01 -0.01 -0.21 -0.02 -0.03 -0.06 -0.01 -0.02 86 1 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.19 -0.18 0.12 87 1 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.16 0.20 0.16 202 203 204 A A A Frequencies -- 1533.0220 1568.7077 1605.0792 Red. masses -- 1.0850 2.4557 5.6404 Frc consts -- 1.5024 3.5605 8.5615 IR Inten -- 22.1446 1086.2128 702.0540 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.02 0.00 0.00 -0.11 -0.02 -0.01 6 7 0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.01 -0.01 7 6 0.01 0.00 0.00 0.00 0.01 0.00 0.19 0.18 0.04 8 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.24 -0.02 9 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.15 0.28 0.02 10 1 0.03 -0.03 0.00 0.02 -0.01 0.00 0.39 -0.44 -0.01 11 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.24 -0.03 12 6 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.11 0.02 13 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.06 0.12 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.18 -0.02 15 6 0.00 0.00 0.00 0.03 0.00 0.00 0.19 0.05 0.02 16 1 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.31 -0.08 -0.05 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.08 0.12 -0.01 19 6 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 0.01 0.00 0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 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 0.01 0.00 0.00 25 6 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 6 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 -0.01 0.00 0.01 0.00 30 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 32 1 0.00 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.04 0.01 33 6 0.00 0.00 0.00 -0.03 0.02 -0.01 0.03 -0.02 0.01 34 1 0.00 0.00 0.00 0.02 -0.04 0.01 -0.02 0.04 -0.01 35 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 36 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 37 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 38 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 39 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.00 40 1 -0.02 0.00 0.00 0.01 0.01 0.00 0.05 0.00 0.01 41 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 42 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 43 8 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 -0.01 44 1 0.00 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.01 45 1 0.01 0.01 0.00 0.01 0.03 0.00 0.14 0.20 0.04 46 6 -0.01 0.00 -0.01 -0.13 0.02 -0.10 0.02 0.00 0.01 47 6 0.01 0.00 0.00 0.21 -0.08 0.07 -0.03 0.01 -0.01 48 1 -0.02 0.02 -0.01 -0.39 0.20 -0.08 0.04 -0.03 0.02 49 6 0.00 -0.02 0.00 -0.12 0.08 -0.03 0.01 -0.01 0.00 50 6 0.01 0.01 0.00 0.02 -0.07 0.02 0.00 0.01 0.00 51 6 -0.02 0.00 0.00 0.02 0.03 -0.01 0.01 -0.01 0.00 52 6 -0.02 0.01 0.00 0.06 0.02 0.00 -0.01 0.00 0.00 53 1 0.02 -0.04 0.01 -0.04 0.32 -0.10 0.01 -0.03 0.01 54 6 0.01 0.01 0.00 0.03 -0.06 0.02 -0.01 0.01 0.00 55 1 0.06 -0.02 0.01 -0.05 0.06 -0.02 -0.01 0.00 0.00 56 6 0.00 -0.01 0.00 -0.07 -0.01 -0.01 0.01 0.00 0.00 57 1 0.06 -0.02 0.01 -0.06 0.08 -0.02 0.01 -0.01 0.00 58 1 0.02 -0.04 0.01 0.00 0.18 -0.03 -0.01 -0.02 0.00 59 1 0.02 0.00 0.00 0.10 0.14 -0.01 -0.02 -0.02 0.00 60 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.05 0.01 62 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.34 0.10 -0.18 -0.01 -0.01 -0.01 0.01 0.00 0.00 64 1 -0.12 0.17 -0.16 0.00 0.01 0.00 0.00 0.00 0.00 65 1 0.17 -0.19 0.12 -0.01 0.01 0.00 0.00 0.00 0.01 66 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.06 0.13 0.03 0.00 0.01 0.00 0.00 0.00 0.00 68 1 0.14 0.08 0.11 -0.01 0.00 0.01 0.01 0.00 0.00 69 1 0.08 -0.10 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.00 70 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.19 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.09 0.10 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.12 -0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.20 -0.02 -0.11 0.01 0.00 0.00 0.01 0.00 0.05 76 1 -0.16 0.24 0.21 0.00 -0.01 0.01 0.01 -0.02 -0.03 77 1 0.21 0.08 0.13 0.00 0.01 0.00 -0.01 -0.04 0.00 78 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.16 0.10 -0.04 0.00 0.01 0.00 -0.01 -0.04 -0.01 80 1 -0.07 0.17 -0.14 0.01 -0.01 -0.01 0.01 -0.02 0.02 81 1 -0.13 -0.03 0.07 0.01 0.00 0.00 0.02 0.01 -0.05 82 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.13 0.10 -0.13 0.00 0.00 0.00 -0.01 0.02 -0.01 84 1 -0.15 0.12 0.13 0.00 0.00 0.00 -0.01 0.02 0.01 85 1 0.16 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.03 -0.03 0.02 0.32 -0.35 0.28 -0.04 0.04 -0.02 87 1 0.02 0.03 0.02 0.13 0.30 0.24 -0.01 -0.03 -0.02 205 206 207 A A A Frequencies -- 1618.4585 1637.7494 1661.1516 Red. masses -- 6.5161 5.1449 5.5115 Frc consts -- 10.0564 8.1306 8.9607 IR Inten -- 367.2257 15.6110 115.1162 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 7 0.10 -0.08 0.05 0.00 0.00 0.00 0.04 -0.03 0.02 7 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 9 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 10 1 0.05 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 11 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.12 0.01 0.01 -0.01 0.00 0.00 0.04 0.00 33 6 -0.12 0.13 -0.07 0.00 0.00 0.00 -0.06 0.05 -0.03 34 1 0.08 -0.14 0.05 0.00 0.00 0.00 0.07 -0.12 0.04 35 6 -0.14 -0.18 0.03 0.00 0.00 0.00 0.10 -0.05 0.03 36 6 0.06 0.13 -0.02 0.00 0.00 0.00 -0.09 0.09 -0.04 37 1 0.14 0.07 0.00 0.00 0.00 0.00 0.12 -0.13 0.06 38 6 -0.15 -0.25 0.04 0.00 0.00 0.00 0.05 -0.05 0.02 39 6 0.30 0.14 0.01 0.00 0.00 0.00 -0.13 0.00 -0.02 40 1 -0.54 -0.05 -0.07 0.00 0.00 0.00 0.20 0.09 0.01 41 6 -0.17 -0.19 0.03 0.00 0.00 0.00 0.11 -0.03 0.02 42 6 0.05 0.28 -0.07 0.00 0.00 0.00 -0.05 0.02 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 44 1 0.05 0.31 -0.07 0.00 0.00 0.00 0.10 0.02 0.01 45 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.02 0.00 0.01 -0.03 0.00 -0.02 0.03 0.00 0.00 47 6 -0.03 0.01 0.00 0.08 0.01 0.02 -0.03 0.00 -0.01 48 1 0.05 -0.02 0.00 -0.22 0.14 -0.05 0.00 -0.02 0.02 49 6 0.01 -0.01 0.00 -0.22 -0.18 0.00 -0.10 0.10 -0.03 50 6 0.01 0.00 0.00 0.06 0.22 -0.04 0.11 -0.21 0.06 51 6 0.01 -0.01 0.00 0.18 0.04 0.02 0.22 -0.16 0.05 52 6 -0.02 0.01 0.00 -0.16 -0.11 0.00 -0.23 0.15 -0.05 53 1 0.01 -0.01 0.00 0.14 -0.29 0.08 0.05 0.30 -0.06 54 6 -0.01 0.01 0.00 -0.11 -0.18 0.02 -0.12 0.23 -0.05 55 1 -0.01 0.00 0.00 -0.18 0.19 -0.05 -0.35 0.04 -0.05 56 6 0.01 0.00 0.00 0.27 0.22 -0.01 0.11 -0.08 0.03 57 1 0.03 -0.01 0.00 0.04 -0.21 0.05 0.33 -0.05 0.04 58 1 0.00 -0.03 0.00 -0.18 0.15 -0.05 -0.06 -0.32 0.05 59 1 0.00 -0.02 0.00 -0.41 -0.30 0.01 0.05 -0.15 0.04 60 6 0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.01 64 1 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 65 1 -0.01 0.01 -0.06 0.00 0.00 0.00 0.01 -0.01 0.00 66 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 69 1 -0.02 0.03 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 72 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.04 0.04 -0.03 0.03 -0.05 0.01 -0.03 0.02 0.02 87 1 -0.02 -0.04 -0.03 0.02 0.05 0.03 -0.02 -0.03 0.00 208 209 210 A A A Frequencies -- 1669.1444 1672.8021 1675.8258 Red. masses -- 5.6039 5.6115 5.5378 Frc consts -- 9.1987 9.2516 9.1631 IR Inten -- 446.1378 75.5426 993.2054 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.04 0.02 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 7 0.08 0.00 0.00 0.21 -0.01 0.01 -0.16 0.00 -0.01 6 7 -0.04 0.02 -0.02 0.03 -0.01 0.01 -0.06 0.04 -0.03 7 6 -0.03 0.05 0.00 0.04 0.11 0.01 0.15 -0.09 0.01 8 6 0.04 -0.04 0.00 -0.17 0.01 -0.02 -0.19 0.11 -0.01 9 6 -0.04 0.05 0.00 0.15 -0.03 0.01 0.18 -0.17 0.00 10 1 0.05 -0.07 0.00 -0.09 0.32 0.03 -0.18 0.35 0.02 11 6 0.00 -0.04 0.00 -0.22 -0.20 -0.04 -0.10 0.02 -0.01 12 6 -0.02 0.02 0.00 0.30 0.14 0.04 0.19 0.00 0.02 13 1 0.02 0.03 0.00 -0.42 0.08 -0.03 -0.25 -0.04 -0.03 14 6 0.06 -0.03 0.00 -0.05 -0.07 -0.01 -0.22 0.06 -0.01 15 6 -0.13 0.00 -0.01 -0.28 0.02 -0.01 0.29 0.01 0.02 16 1 0.20 0.08 0.03 0.34 0.18 0.06 -0.48 -0.18 -0.07 17 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 18 1 -0.03 -0.05 0.00 -0.06 -0.10 0.00 0.07 0.11 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 0.02 0.03 0.01 21 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 22 6 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 6 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 -0.01 0.00 -0.01 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 6 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 -0.01 0.00 0.00 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 32 1 0.01 -0.02 0.00 0.02 0.03 -0.01 -0.02 -0.07 0.01 33 6 0.02 0.02 0.01 -0.03 0.01 -0.01 0.08 -0.04 0.04 34 1 0.06 -0.03 0.02 0.01 -0.04 0.01 -0.02 0.10 -0.03 35 6 0.13 -0.12 0.05 0.00 0.02 -0.01 0.00 -0.04 0.01 36 6 -0.19 0.26 -0.10 0.02 -0.05 0.02 -0.05 0.10 -0.03 37 1 0.32 -0.27 0.13 -0.06 0.04 -0.02 0.12 -0.07 0.04 38 6 0.08 -0.20 0.06 -0.01 0.04 -0.01 0.01 -0.09 0.03 39 6 -0.22 0.04 -0.04 0.02 -0.01 0.01 -0.04 0.03 -0.01 40 1 0.37 0.19 0.01 -0.04 -0.03 0.00 0.07 0.06 0.00 41 6 0.20 -0.10 0.05 -0.02 0.02 -0.01 0.04 -0.04 0.02 42 6 -0.06 0.09 -0.03 0.00 -0.02 0.01 0.01 0.05 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.24 0.12 0.01 -0.04 -0.03 0.00 0.08 0.07 0.00 45 1 0.03 0.02 0.00 -0.05 0.34 0.03 -0.10 0.09 0.00 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 47 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 48 1 0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 0.01 49 6 0.04 -0.05 0.01 -0.01 0.00 0.00 0.03 -0.02 0.01 50 6 -0.05 0.09 -0.02 0.00 -0.01 0.00 -0.02 0.02 -0.01 51 6 -0.09 0.07 -0.02 0.01 -0.01 0.00 -0.03 0.02 -0.01 52 6 0.09 -0.06 0.02 -0.01 0.01 0.00 0.03 -0.02 0.01 53 1 -0.02 -0.13 0.03 0.00 0.01 0.00 -0.01 -0.04 0.01 54 6 0.05 -0.10 0.02 -0.01 0.01 0.00 0.02 -0.02 0.01 55 1 0.14 -0.02 0.02 -0.01 0.00 0.00 0.05 -0.01 0.01 56 6 -0.04 0.03 -0.01 0.01 0.00 0.00 -0.02 0.01 0.00 57 1 -0.13 0.02 -0.02 0.01 0.00 0.00 -0.04 0.01 -0.01 58 1 0.03 0.13 -0.02 0.00 -0.01 0.00 0.01 0.03 0.00 59 1 -0.02 0.06 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 60 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 61 6 -0.01 0.01 0.00 0.02 0.00 0.00 0.03 -0.02 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 69 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 -0.02 76 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.03 0.03 81 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 83 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 84 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.01 85 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 86 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 87 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 211 212 213 A A A Frequencies -- 1696.5968 3032.6994 3034.7647 Red. masses -- 6.6866 1.0811 1.0370 Frc consts -- 11.3400 5.8586 5.6270 IR Inten -- 292.9644 54.0577 39.1494 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.28 0.16 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.02 0.00 -0.01 0.01 -0.05 0.00 0.00 0.00 18 1 -0.05 0.00 0.02 0.17 -0.06 0.64 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 0.00 0.00 20 1 -0.01 -0.02 0.00 -0.07 0.03 0.07 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.11 0.02 -0.32 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.01 0.00 0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.03 -0.03 0.00 0.02 -0.01 0.07 0.00 0.00 0.00 31 6 0.02 -0.01 0.01 0.01 0.00 0.05 0.00 0.00 0.00 32 1 0.03 -0.25 -0.02 -0.18 0.03 -0.62 0.00 0.00 0.00 33 6 0.37 -0.24 0.18 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.20 0.52 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.16 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.02 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.09 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.04 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.08 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.05 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.05 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.03 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.07 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.06 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.03 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.10 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.07 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 65 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.04 -0.03 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.08 68 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.05 -0.01 69 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.07 -0.06 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.12 72 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.09 0.07 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.04 0.10 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 75 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.37 0.05 76 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.15 -0.07 -0.03 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.07 -0.29 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.07 80 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.02 -0.01 81 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.06 0.36 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.15 -0.39 85 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.40 -0.04 86 1 0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 3035.3186 3035.6352 3038.0436 Red. masses -- 1.0362 1.0389 1.0376 Frc consts -- 5.6247 5.6404 5.6424 IR Inten -- 14.4051 82.1572 85.0378 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 6 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 6 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 6 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 63 1 0.01 -0.01 0.00 -0.01 0.02 0.00 0.06 -0.14 0.03 64 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.20 0.08 0.22 65 1 0.02 0.02 0.00 -0.02 -0.01 0.00 0.21 0.20 -0.02 66 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.03 67 1 -0.16 0.00 -0.30 0.03 0.00 0.06 0.24 0.00 0.44 68 1 0.07 -0.18 0.04 -0.01 0.03 -0.01 -0.11 0.27 -0.06 69 1 0.25 0.22 -0.01 -0.05 -0.04 0.00 -0.36 -0.32 0.01 70 6 -0.02 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 71 1 0.20 -0.01 0.40 -0.07 0.00 -0.13 0.12 -0.01 0.24 72 1 -0.32 -0.24 0.01 0.11 0.08 0.00 -0.19 -0.14 0.00 73 1 0.30 -0.15 -0.33 -0.10 0.05 0.11 0.18 -0.09 -0.20 74 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 75 1 0.00 -0.01 0.00 0.05 -0.40 -0.05 0.01 -0.05 -0.01 76 1 0.01 0.00 0.00 0.17 0.08 0.03 0.01 0.01 0.00 77 1 -0.01 0.00 0.01 -0.25 0.08 0.33 -0.03 0.01 0.03 78 6 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 79 1 0.07 -0.05 0.13 0.20 -0.16 0.38 0.00 0.00 0.00 80 1 -0.07 -0.04 -0.01 -0.22 -0.11 -0.03 0.00 0.00 0.00 81 1 -0.02 0.15 0.01 -0.07 0.45 0.03 0.00 0.00 0.00 82 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 1 -0.11 0.02 0.14 -0.09 0.02 0.11 -0.03 0.01 0.03 84 1 -0.08 0.06 -0.15 -0.06 0.05 -0.12 -0.02 0.01 -0.04 85 1 0.03 -0.16 -0.02 0.03 -0.12 -0.01 0.01 -0.04 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 3040.3521 3041.3994 3042.0691 Red. masses -- 1.0708 1.0393 1.0688 Frc consts -- 5.8316 5.6642 5.8276 IR Inten -- 20.5285 47.3112 38.3264 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 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 1 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 -0.11 0.00 0.00 0.00 0.01 0.00 0.04 19 6 -0.04 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.21 -0.08 -0.19 0.00 0.00 0.00 -0.09 0.04 0.08 21 1 0.22 -0.05 0.65 0.00 0.00 0.00 -0.06 0.01 -0.17 22 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.03 23 1 -0.08 0.00 -0.29 0.00 0.00 0.02 -0.09 0.00 -0.33 24 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.03 -0.07 0.02 25 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.06 26 1 -0.05 -0.04 -0.01 0.01 0.01 0.00 -0.22 -0.18 -0.07 27 1 0.05 -0.01 0.20 -0.01 0.00 -0.03 0.19 -0.06 0.79 28 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 29 1 0.09 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 -0.01 0.17 0.00 0.00 0.01 -0.06 0.01 -0.18 31 6 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 -0.13 0.02 -0.46 0.00 0.00 -0.01 0.05 -0.01 0.18 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.06 -0.02 -0.07 0.01 0.00 -0.01 65 1 0.00 0.00 0.00 -0.07 -0.06 0.01 -0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.04 0.00 0.07 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.04 -0.02 -0.05 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.04 0.35 0.04 0.00 0.01 0.00 76 1 0.00 0.00 0.00 -0.15 -0.07 -0.03 -0.01 0.00 0.00 77 1 0.00 0.00 0.00 0.21 -0.06 -0.28 0.01 0.00 -0.01 78 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.19 -0.15 0.36 0.01 -0.01 0.01 80 1 0.00 0.00 0.00 -0.20 -0.10 -0.03 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 -0.06 0.43 0.03 0.00 0.02 0.00 82 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.19 -0.04 -0.23 0.01 0.00 -0.01 84 1 0.00 0.00 0.00 0.13 -0.10 0.25 0.01 0.00 0.01 85 1 0.00 0.00 0.00 -0.05 0.25 0.03 0.00 0.01 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 3045.2470 3046.9900 3047.9698 Red. masses -- 1.0394 1.0646 1.0623 Frc consts -- 5.6791 5.8232 5.8148 IR Inten -- 89.9130 57.7958 10.2212 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 18 1 0.00 0.00 0.00 -0.04 0.01 -0.15 -0.07 0.02 -0.28 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 20 1 0.00 0.00 0.00 0.07 -0.03 -0.06 -0.14 0.05 0.12 21 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.10 0.02 -0.29 22 6 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.20 -0.01 0.74 -0.03 0.00 -0.10 24 1 0.00 0.00 0.00 -0.12 0.37 -0.11 0.03 -0.08 0.02 25 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.00 0.00 26 1 0.00 0.00 0.00 -0.20 -0.16 -0.05 -0.06 -0.05 -0.02 27 1 0.00 0.00 0.01 0.08 -0.02 0.33 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.03 29 1 0.00 0.00 0.00 0.05 -0.02 -0.04 0.42 -0.14 -0.33 30 1 0.00 0.00 0.00 0.01 0.00 0.04 0.19 -0.03 0.64 31 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.04 0.01 -0.16 0.00 0.00 -0.03 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 6 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.12 -0.27 0.07 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.39 0.16 0.43 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.41 0.38 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.10 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.05 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.16 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.08 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.12 0.06 0.13 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.06 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.04 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 3053.0248 3101.4950 3101.8940 Red. masses -- 1.0778 1.1024 1.1012 Frc consts -- 5.9192 6.2479 6.2428 IR Inten -- 19.7333 42.0781 45.3492 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 -0.05 0.62 0.00 0.00 0.00 -0.01 0.00 -0.04 19 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 20 1 0.17 -0.06 -0.15 0.00 0.00 0.00 0.14 -0.05 -0.11 21 1 0.09 -0.02 0.26 0.00 0.00 0.00 -0.03 0.01 -0.08 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 0.02 0.00 0.08 0.00 0.00 0.00 0.03 0.00 0.11 24 1 -0.03 0.09 -0.02 0.00 0.00 0.00 0.05 -0.15 0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 26 1 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.40 0.32 0.09 27 1 0.01 0.00 0.03 0.00 0.00 0.00 0.03 -0.01 0.13 28 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.07 29 1 0.25 -0.08 -0.19 0.00 0.00 0.00 0.49 -0.16 -0.36 30 1 0.07 -0.01 0.24 0.00 0.00 0.00 -0.14 0.03 -0.44 31 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.13 -0.02 0.49 0.00 0.00 0.00 -0.03 0.00 -0.09 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.05 0.03 0.06 0.00 0.00 0.00 65 1 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.04 -0.06 -0.05 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.07 0.67 0.07 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.40 0.10 0.52 0.00 0.00 0.00 78 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.08 -0.06 0.15 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.03 -0.19 -0.02 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.05 -0.01 -0.07 0.00 0.00 0.00 84 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.02 -0.08 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3104.8446 3105.1345 3106.2672 Red. masses -- 1.1023 1.0956 1.1021 Frc consts -- 6.2606 6.2236 6.2654 IR Inten -- 47.7660 73.5609 14.5589 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 -0.06 19 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.03 0.01 0.06 20 1 0.00 0.00 0.00 -0.22 0.08 0.18 0.52 -0.19 -0.42 21 1 0.00 0.00 0.00 0.02 -0.01 0.05 -0.12 0.03 -0.31 22 6 0.00 0.00 0.00 0.02 -0.06 0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.06 -0.01 -0.22 -0.01 0.00 -0.01 24 1 0.00 0.00 0.00 -0.21 0.69 -0.17 0.02 -0.05 0.01 25 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.02 -0.02 26 1 0.00 0.00 0.00 0.39 0.32 0.09 0.26 0.22 0.06 27 1 0.00 0.00 0.00 0.03 -0.02 0.13 0.05 -0.02 0.20 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 29 1 0.00 0.00 0.00 -0.03 0.01 0.02 -0.27 0.09 0.20 30 1 0.00 0.00 0.00 0.03 -0.01 0.11 0.10 -0.02 0.31 31 6 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 0.02 0.02 0.00 0.05 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.08 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 65 1 -0.09 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.10 0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.03 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.29 0.21 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.09 0.65 0.07 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.06 -0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.03 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3107.2288 3109.6384 3109.7293 Red. masses -- 1.1026 1.1018 1.1042 Frc consts -- 6.2721 6.2770 6.2911 IR Inten -- 25.0097 32.0400 70.4643 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.12 -0.26 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 -0.25 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.33 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.45 -0.11 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.26 -0.07 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.28 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.06 -0.13 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.25 31 6 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 -0.01 0.00 -0.05 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.03 0.01 -0.01 -0.07 -0.02 0.04 0.00 0.00 0.00 63 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 64 1 -0.15 0.07 0.17 0.37 -0.17 -0.41 0.00 0.00 0.00 65 1 -0.19 -0.18 0.01 0.44 0.42 -0.03 0.00 0.00 0.00 66 6 -0.06 -0.03 -0.04 -0.02 -0.01 -0.02 0.00 0.00 0.00 67 1 0.30 -0.01 0.56 0.11 0.00 0.20 0.00 0.00 0.00 68 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 69 1 0.49 0.44 -0.04 0.17 0.15 -0.01 0.00 0.00 0.00 70 6 0.01 0.01 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 71 1 -0.06 0.00 -0.12 -0.01 0.00 -0.04 0.00 0.00 0.00 72 1 -0.06 -0.04 0.00 -0.23 -0.18 0.00 0.00 0.00 0.00 73 1 0.05 -0.02 -0.05 -0.13 0.07 0.15 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 75 1 0.00 -0.01 0.00 -0.01 0.11 0.01 0.00 0.00 0.00 76 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 -0.01 -0.06 0.01 0.07 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 79 1 0.02 -0.01 0.03 -0.03 0.02 -0.07 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.04 0.00 -0.01 0.08 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 84 1 0.00 0.00 -0.01 0.02 -0.01 0.04 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.02 -0.08 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3113.5167 3113.7348 3115.6750 Red. masses -- 1.1028 1.1028 1.1015 Frc consts -- 6.2985 6.2995 6.3001 IR Inten -- 57.1135 74.6050 85.5480 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 6 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 6 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 6 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.09 -0.04 -0.10 -0.01 0.01 0.01 65 1 0.00 0.00 0.00 0.11 0.11 -0.01 -0.02 -0.02 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 -0.02 0.01 0.09 -0.01 0.00 0.00 71 1 0.01 0.00 0.02 -0.31 0.02 -0.58 0.02 0.00 0.05 72 1 -0.01 -0.01 0.00 0.08 0.07 0.02 0.06 0.05 0.00 73 1 -0.02 0.01 0.02 0.46 -0.23 -0.49 0.01 0.00 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 75 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.11 -0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.06 -0.02 -0.08 78 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 79 1 -0.03 0.02 -0.06 0.00 0.00 -0.01 0.05 -0.04 0.10 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.07 0.01 0.00 0.01 0.00 0.02 -0.13 -0.01 82 6 -0.01 -0.01 0.09 0.00 0.00 0.00 -0.04 0.08 0.01 83 1 0.44 -0.09 -0.53 0.03 0.00 -0.03 0.23 -0.03 -0.30 84 1 -0.32 0.23 -0.58 -0.01 0.01 -0.02 0.14 -0.10 0.29 85 1 -0.01 0.02 0.02 0.00 -0.02 0.00 0.15 -0.80 -0.09 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3117.3250 3151.8525 3159.1421 Red. masses -- 1.1013 1.1003 1.0982 Frc consts -- 6.3057 6.4401 6.4576 IR Inten -- 106.8498 19.8828 28.1729 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 6 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 6 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 6 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 63 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.09 -0.19 0.05 64 1 0.11 -0.05 -0.13 0.01 0.00 -0.01 0.04 -0.01 -0.04 65 1 0.15 0.14 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.00 66 6 -0.02 -0.01 -0.01 0.02 -0.08 0.03 0.00 0.00 0.00 67 1 0.07 0.00 0.13 -0.13 -0.01 -0.23 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 -0.35 0.84 -0.15 0.01 -0.02 0.00 69 1 0.12 0.10 -0.01 0.21 0.17 -0.01 0.00 0.00 0.00 70 6 -0.08 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.19 -0.02 0.40 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.61 0.49 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.14 -0.08 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 1 0.01 0.00 0.00 -0.05 -0.02 -0.01 -0.02 -0.01 0.00 77 1 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.02 79 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.10 -0.09 0.20 80 1 0.00 0.00 0.00 0.01 0.01 0.00 0.81 0.41 0.10 81 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.04 0.22 0.01 82 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 238 239 240 A A A Frequencies -- 3167.6203 3170.2990 3179.0338 Red. masses -- 1.0568 1.0977 1.0888 Frc consts -- 6.2473 6.5002 6.4834 IR Inten -- 49.6579 8.3001 12.7883 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.01 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 0.02 -0.08 -0.01 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.25 0.95 0.15 17 6 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 0.01 19 6 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 -0.03 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 6 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 46 6 0.05 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.05 -0.12 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.03 -0.08 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.37 0.80 -0.22 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.15 0.05 0.17 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.16 0.13 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.14 -0.06 -0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 78 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.02 -0.02 0.04 0.00 0.00 0.00 80 1 -0.01 -0.01 0.00 0.19 0.09 0.02 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.18 -0.59 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.30 0.58 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3182.6312 3183.2904 3186.9211 Red. masses -- 1.0959 1.0904 1.0908 Frc consts -- 6.5401 6.5102 6.5272 IR Inten -- 6.7856 4.0947 5.5968 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 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 6 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 6 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 6 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 6 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 -0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 6 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 -0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.07 -0.05 -0.01 0.00 0.00 0.00 34 1 0.01 0.01 0.00 0.76 0.63 0.08 -0.01 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 -0.02 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.01 48 1 0.00 0.00 0.00 0.00 0.01 0.00 0.37 0.86 0.11 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 52 6 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 0.04 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.09 -0.23 0.03 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 58 1 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.01 0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.06 0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.03 0.19 0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.84 0.38 0.18 -0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.12 -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.13 -0.08 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 244 245 246 A A A Frequencies -- 3192.4294 3194.5060 3199.4023 Red. masses -- 1.0890 1.0887 1.0886 Frc consts -- 6.5392 6.5461 6.5651 IR Inten -- 10.9991 6.9983 1.7416 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 0.90 0.08 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 6 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 6 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 6 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 6 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 6 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 6 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 0.02 0.01 0.00 0.02 0.02 0.00 35 6 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 -0.06 -0.05 0.01 37 1 0.00 0.00 0.00 0.01 0.00 0.00 0.65 0.58 -0.07 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.10 0.03 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.14 -0.10 45 1 0.35 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.10 0.23 0.03 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.03 -0.07 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.02 0.00 0.00 54 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 0.30 0.75 -0.09 -0.01 -0.03 0.00 56 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.05 0.13 -0.02 0.01 0.03 0.00 58 1 0.00 0.00 0.00 -0.42 -0.07 -0.04 -0.01 0.00 0.00 59 1 0.00 0.00 0.00 0.14 -0.17 0.05 0.02 -0.03 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3201.2248 3208.3656 3213.1596 Red. masses -- 1.0879 1.0915 1.0921 Frc consts -- 6.5684 6.6201 6.6434 IR Inten -- 2.1545 10.4135 19.0552 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 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 0.04 0.03 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 -0.33 -0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.34 -0.03 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 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 6 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 6 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 6 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 -0.03 0.00 -0.01 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.69 -0.27 0.04 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 -0.03 0.00 -0.02 -0.05 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 6 0.04 0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 51 6 0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.00 0.00 52 6 -0.02 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 0.00 53 1 -0.50 -0.08 -0.03 0.66 0.11 0.04 0.00 0.00 0.00 54 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 55 1 -0.12 -0.30 0.04 -0.10 -0.24 0.03 0.00 0.00 0.00 56 6 -0.03 0.03 -0.01 -0.03 0.04 -0.01 0.00 0.00 0.00 57 1 0.22 0.54 -0.09 -0.06 -0.12 0.02 0.00 0.00 0.00 58 1 -0.12 -0.02 -0.01 -0.36 -0.05 -0.04 0.00 0.00 0.00 59 1 0.31 -0.39 0.11 0.35 -0.43 0.13 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 87 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3216.7221 3216.9960 3225.2145 Red. masses -- 1.0933 1.0958 1.0996 Frc consts -- 6.6653 6.6815 6.7390 IR Inten -- 7.7056 28.4995 51.6848 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 6 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 6 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 6 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.33 0.29 -0.03 0.05 0.05 -0.01 0.00 0.00 0.00 38 6 -0.06 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 -0.10 0.47 -0.13 -0.02 0.08 -0.02 0.00 0.01 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.67 -0.23 0.16 0.10 -0.04 0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 0.01 0.00 0.01 0.02 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 51 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 52 6 0.00 0.01 0.00 -0.02 -0.05 0.01 0.02 0.05 -0.01 53 1 -0.07 -0.01 0.00 0.44 0.07 0.03 -0.27 -0.04 -0.02 54 6 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.04 -0.01 0.00 55 1 -0.01 -0.04 0.00 0.08 0.22 -0.03 0.06 0.15 -0.02 56 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 -0.01 57 1 -0.03 -0.07 0.01 0.20 0.50 -0.09 -0.21 -0.50 0.09 58 1 -0.10 -0.02 -0.01 0.62 0.10 0.06 0.49 0.08 0.05 59 1 -0.01 0.02 0.00 0.07 -0.10 0.03 0.36 -0.44 0.13 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3227.5707 3231.5914 3259.3113 Red. masses -- 1.0946 1.0942 1.1171 Frc consts -- 6.7181 6.7327 6.9917 IR Inten -- 36.9203 25.5219 2.5059 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.65 0.48 0.12 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.15 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 6 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 6 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 6 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.11 -0.10 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 -0.07 0.02 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.17 0.81 -0.22 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.46 0.15 -0.11 0.00 0.00 0.00 45 1 0.51 -0.21 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 0.01 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 0.00 0.00 0.00 -0.05 -0.10 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.56 -0.33 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -0.60 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 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 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 8 and mass 15.99491 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 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 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 6 and mass 12.00000 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Molecular mass: 642.24209 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99887 0.04750 -0.00290 Y -0.04754 0.99868 -0.01946 Z 0.00197 0.01957 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00439 0.00357 0.00260 Rotational constants (GHZ): 0.09147 0.07446 0.05425 1 imaginary frequencies ignored. Zero-point vibrational energy 1931300.4 (Joules/Mol) 461.59187 (Kcal/Mol) Warning -- explicit consideration of 74 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.57 34.03 38.74 47.31 56.29 (Kelvin) 60.17 82.66 85.85 92.67 108.93 122.32 131.03 132.87 136.16 142.21 149.45 167.82 202.34 207.06 212.24 233.48 243.65 252.14 273.71 312.60 317.67 340.04 344.14 350.55 363.24 386.70 397.72 402.79 412.46 423.71 434.65 443.42 450.53 476.89 481.91 489.32 493.69 498.33 516.92 518.55 527.93 536.83 542.23 550.54 557.29 571.13 579.22 594.57 601.81 610.66 620.97 656.31 674.78 690.64 695.61 704.14 722.23 739.56 754.84 760.77 793.19 811.51 815.00 817.90 832.91 842.22 854.73 863.97 875.08 908.29 939.55 942.67 974.63 979.64 1007.86 1020.48 1066.02 1071.03 1116.13 1121.64 1125.02 1166.72 1173.26 1181.00 1184.91 1206.95 1214.72 1238.88 1251.54 1264.70 1270.72 1286.98 1296.39 1320.32 1362.19 1363.15 1368.52 1369.56 1374.21 1382.81 1384.45 1385.67 1393.64 1395.60 1419.68 1426.79 1436.11 1441.56 1447.59 1450.41 1452.23 1458.75 1459.74 1465.93 1487.53 1511.82 1513.08 1522.25 1522.98 1526.89 1544.72 1551.13 1569.37 1574.98 1600.74 1618.21 1622.46 1623.97 1651.19 1669.97 1674.19 1693.01 1699.41 1713.64 1725.14 1742.00 1773.49 1776.84 1785.22 1786.09 1789.31 1790.96 1796.44 1807.94 1824.39 1827.46 1845.29 1850.28 1856.23 1882.70 1885.53 1919.80 1928.97 1942.84 1953.26 1962.13 1969.61 1977.73 1981.00 1984.53 1998.58 2001.98 2005.90 2011.61 2013.71 2014.93 2018.85 2020.45 2031.13 2048.83 2050.72 2077.13 2084.48 2098.11 2105.82 2112.14 2120.48 2123.11 2138.86 2143.69 2145.20 2145.74 2148.95 2149.58 2151.12 2153.83 2157.28 2165.18 2167.11 2173.15 2173.84 2178.33 2190.04 2193.59 2201.97 2205.67 2257.02 2309.35 2328.60 2356.35 2390.02 2401.52 2406.79 2411.14 2441.02 4363.37 4366.34 4367.14 4367.60 4371.06 4374.38 4375.89 4376.85 4381.43 4383.93 4385.34 4392.62 4462.35 4462.93 4467.17 4467.59 4469.22 4470.60 4474.07 4474.20 4479.65 4479.96 4482.76 4485.13 4534.81 4545.30 4557.49 4561.35 4573.91 4579.09 4580.04 4585.26 4593.19 4596.18 4603.22 4605.84 4616.12 4623.01 4628.14 4628.53 4640.36 4643.75 4649.53 4689.42 Zero-point correction= 0.735593 (Hartree/Particle) Thermal correction to Energy= 0.776531 Thermal correction to Enthalpy= 0.777476 Thermal correction to Gibbs Free Energy= 0.663174 Sum of electronic and zero-point Energies= -3343.896778 Sum of electronic and thermal Energies= -3343.855840 Sum of electronic and thermal Enthalpies= -3343.854896 Sum of electronic and thermal Free Energies= -3343.969197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 487.281 163.235 240.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.262 Rotational 0.889 2.981 38.006 Vibrational 485.503 157.273 157.300 Vibration 1 0.593 1.985 6.450 Vibration 2 0.593 1.985 6.301 Vibration 3 0.593 1.984 6.044 Vibration 4 0.594 1.983 5.648 Vibration 5 0.594 1.981 5.303 Vibration 6 0.594 1.980 5.171 Vibration 7 0.596 1.975 4.543 Vibration 8 0.597 1.974 4.468 Vibration 9 0.597 1.971 4.317 Vibration 10 0.599 1.965 3.999 Vibration 11 0.601 1.960 3.772 Vibration 12 0.602 1.956 3.637 Vibration 13 0.602 1.955 3.610 Vibration 14 0.603 1.953 3.562 Vibration 15 0.604 1.950 3.477 Vibration 16 0.605 1.946 3.380 Vibration 17 0.608 1.936 3.155 Vibration 18 0.615 1.913 2.795 Vibration 19 0.616 1.909 2.751 Vibration 20 0.617 1.905 2.704 Vibration 21 0.622 1.889 2.523 Vibration 22 0.625 1.880 2.443 Vibration 23 0.627 1.873 2.378 Vibration 24 0.634 1.853 2.226 Vibration 25 0.646 1.815 1.982 Vibration 26 0.648 1.809 1.953 Vibration 27 0.655 1.785 1.830 Vibration 28 0.657 1.781 1.809 Vibration 29 0.659 1.773 1.776 Vibration 30 0.664 1.759 1.713 Vibration 31 0.673 1.731 1.604 Vibration 32 0.678 1.717 1.556 Vibration 33 0.680 1.711 1.534 Vibration 34 0.684 1.698 1.494 Vibration 35 0.689 1.684 1.448 Vibration 36 0.694 1.670 1.405 Vibration 37 0.698 1.658 1.372 Vibration 38 0.701 1.649 1.346 Vibration 39 0.714 1.613 1.253 Vibration 40 0.716 1.606 1.236 Vibration 41 0.720 1.595 1.212 Vibration 42 0.722 1.589 1.198 Vibration 43 0.724 1.583 1.183 Vibration 44 0.734 1.556 1.125 Vibration 45 0.735 1.554 1.120 Vibration 46 0.740 1.540 1.093 Vibration 47 0.745 1.527 1.067 Vibration 48 0.747 1.519 1.052 Vibration 49 0.752 1.507 1.029 Vibration 50 0.756 1.497 1.010 Vibration 51 0.763 1.477 0.974 Vibration 52 0.768 1.465 0.953 Vibration 53 0.777 1.441 0.915 Vibration 54 0.781 1.431 0.898 Vibration 55 0.786 1.417 0.877 Vibration 56 0.793 1.401 0.853 Vibration 57 0.814 1.347 0.777 Vibration 58 0.826 1.319 0.740 Vibration 59 0.836 1.294 0.710 Vibration 60 0.840 1.287 0.701 Vibration 61 0.845 1.274 0.685 Vibration 62 0.857 1.246 0.653 Vibration 63 0.869 1.219 0.624 Vibration 64 0.880 1.195 0.599 Vibration 65 0.884 1.186 0.590 Vibration 66 0.907 1.137 0.541 Vibration 67 0.920 1.109 0.516 Vibration 68 0.922 1.104 0.511 Vibration 69 0.924 1.099 0.507 Vibration 70 0.935 1.077 0.487 Vibration 71 0.942 1.063 0.476 Vibration 72 0.952 1.044 0.460 Vibration 73 0.959 1.031 0.449 Vibration 74 0.967 1.014 0.436 Q Log10(Q) Ln(Q) Total Bot -305.038303 -702.376650 Total V=0 33.310483 76.700222 Vib (Bot) -321.498968 -740.278732 Vib (Bot) 1 0.944019D+01 0.974981 2.244976 Vib (Bot) 2 0.875615D+01 0.942313 2.169757 Vib (Bot) 3 0.769123D+01 0.885996 2.040081 Vib (Bot) 4 0.629589D+01 0.799057 1.839897 Vib (Bot) 5 0.528874D+01 0.723352 1.665580 Vib (Bot) 6 0.494662D+01 0.694308 1.598704 Vib (Bot) 7 0.359555D+01 0.555765 1.279696 Vib (Bot) 8 0.346094D+01 0.539194 1.241541 Vib (Bot) 9 0.320430D+01 0.505733 1.164494 Vib (Bot) 10 0.272182D+01 0.434859 1.001301 Vib (Bot) 11 0.242037D+01 0.383883 0.883922 Vib (Bot) 12 0.225719D+01 0.353567 0.814119 Vib (Bot) 13 0.222543D+01 0.347413 0.799949 Vib (Bot) 14 0.217072D+01 0.336605 0.775061 Vib (Bot) 15 0.207678D+01 0.317390 0.730817 Vib (Bot) 16 0.197427D+01 0.295406 0.680197 Vib (Bot) 17 0.175339D+01 0.243878 0.561550 Vib (Bot) 18 0.144564D+01 0.160060 0.368552 Vib (Bot) 19 0.141139D+01 0.149648 0.344578 Vib (Bot) 20 0.137553D+01 0.138470 0.318840 Vib (Bot) 21 0.124490D+01 0.095135 0.219056 Vib (Bot) 22 0.119028D+01 0.075649 0.174188 Vib (Bot) 23 0.114799D+01 0.059936 0.138008 Vib (Bot) 24 0.105197D+01 0.022005 0.050668 Vib (Bot) 25 0.911460D+00 -0.040262 -0.092708 Vib (Bot) 26 0.895590D+00 -0.047891 -0.110272 Vib (Bot) 27 0.831030D+00 -0.080383 -0.185089 Vib (Bot) 28 0.820074D+00 -0.086147 -0.198360 Vib (Bot) 29 0.803426D+00 -0.095054 -0.218871 Vib (Bot) 30 0.772169D+00 -0.112288 -0.258552 Vib (Bot) 31 0.719516D+00 -0.142960 -0.329177 Vib (Bot) 32 0.696826D+00 -0.156876 -0.361220 Vib (Bot) 33 0.686777D+00 -0.163184 -0.375745 Vib (Bot) 34 0.668271D+00 -0.175048 -0.403062 Vib (Bot) 35 0.647765D+00 -0.188583 -0.434228 Vib (Bot) 36 0.628783D+00 -0.201500 -0.463970 Vib (Bot) 37 0.614199D+00 -0.211691 -0.487437 Vib (Bot) 38 0.602763D+00 -0.219854 -0.506232 Vib (Bot) 39 0.563216D+00 -0.249325 -0.574093 Vib (Bot) 40 0.556137D+00 -0.254818 -0.586740 Vib (Bot) 41 0.545949D+00 -0.262848 -0.605230 Vib (Bot) 42 0.540069D+00 -0.267551 -0.616059 Vib (Bot) 43 0.533943D+00 -0.272505 -0.627467 Vib (Bot) 44 0.510415D+00 -0.292076 -0.672531 Vib (Bot) 45 0.508419D+00 -0.293778 -0.676449 Vib (Bot) 46 0.497203D+00 -0.303466 -0.698757 Vib (Bot) 47 0.486897D+00 -0.312563 -0.719703 Vib (Bot) 48 0.480801D+00 -0.318035 -0.732302 Vib (Bot) 49 0.471640D+00 -0.326390 -0.751540 Vib (Bot) 50 0.464384D+00 -0.333123 -0.767043 Vib (Bot) 51 0.450011D+00 -0.346776 -0.798482 Vib (Bot) 52 0.441897D+00 -0.354679 -0.816679 Vib (Bot) 53 0.427080D+00 -0.369491 -0.850785 Vib (Bot) 54 0.420345D+00 -0.376394 -0.866679 Vib (Bot) 55 0.412301D+00 -0.384785 -0.886001 Vib (Bot) 56 0.403208D+00 -0.394471 -0.908303 Vib (Bot) 57 0.374052D+00 -0.427068 -0.983361 Vib (Bot) 58 0.359955D+00 -0.443752 -1.021776 Vib (Bot) 59 0.348413D+00 -0.457905 -1.054365 Vib (Bot) 60 0.344894D+00 -0.462314 -1.064517 Vib (Bot) 61 0.338968D+00 -0.469841 -1.081849 Vib (Bot) 62 0.326840D+00 -0.485664 -1.118283 Vib (Bot) 63 0.315741D+00 -0.500669 -1.152832 Vib (Bot) 64 0.306356D+00 -0.513774 -1.183008 Vib (Bot) 65 0.302808D+00 -0.518833 -1.194658 Vib (Bot) 66 0.284309D+00 -0.546210 -1.257694 Vib (Bot) 67 0.274475D+00 -0.561498 -1.292896 Vib (Bot) 68 0.272653D+00 -0.564389 -1.299555 Vib (Bot) 69 0.271147D+00 -0.566794 -1.305093 Vib (Bot) 70 0.263516D+00 -0.579193 -1.333642 Vib (Bot) 71 0.258914D+00 -0.586844 -1.351259 Vib (Bot) 72 0.252885D+00 -0.597077 -1.374821 Vib (Bot) 73 0.248539D+00 -0.604606 -1.392158 Vib (Bot) 74 0.243429D+00 -0.613628 -1.412931 Vib (V=0) 16.849818 38.798140 Vib (V=0) 1 0.995343D+01 0.997973 2.297917 Vib (V=0) 2 0.927042D+01 0.967099 2.226828 Vib (V=0) 3 0.820747D+01 0.914209 2.105044 Vib (V=0) 4 0.681571D+01 0.833511 1.919231 Vib (V=0) 5 0.581232D+01 0.764350 1.759980 Vib (V=0) 6 0.547182D+01 0.738132 1.699612 Vib (V=0) 7 0.413014D+01 0.615965 1.418312 Vib (V=0) 8 0.399687D+01 0.601720 1.385512 Vib (V=0) 9 0.374308D+01 0.573229 1.319908 Vib (V=0) 10 0.326736D+01 0.514198 1.183984 Vib (V=0) 11 0.297148D+01 0.472973 1.089060 Vib (V=0) 12 0.281190D+01 0.449000 1.033861 Vib (V=0) 13 0.278090D+01 0.444186 1.022776 Vib (V=0) 14 0.272756D+01 0.435775 1.003409 Vib (V=0) 15 0.263612D+01 0.420965 0.969308 Vib (V=0) 16 0.253660D+01 0.404251 0.930823 Vib (V=0) 17 0.232329D+01 0.366103 0.842983 Vib (V=0) 18 0.202967D+01 0.307424 0.707871 Vib (V=0) 19 0.199734D+01 0.300452 0.691817 Vib (V=0) 20 0.196359D+01 0.293050 0.674773 Vib (V=0) 21 0.184156D+01 0.265185 0.610612 Vib (V=0) 22 0.179103D+01 0.253103 0.582792 Vib (V=0) 23 0.175215D+01 0.243570 0.560841 Vib (V=0) 24 0.166475D+01 0.221350 0.509676 Vib (V=0) 25 0.153960D+01 0.187407 0.431520 Vib (V=0) 26 0.152571D+01 0.183472 0.422460 Vib (V=0) 27 0.146985D+01 0.167273 0.385161 Vib (V=0) 28 0.146048D+01 0.164496 0.378765 Vib (V=0) 29 0.144630D+01 0.160260 0.369012 Vib (V=0) 30 0.141992D+01 0.152263 0.350598 Vib (V=0) 31 0.137619D+01 0.138677 0.319316 Vib (V=0) 32 0.135765D+01 0.132788 0.305756 Vib (V=0) 33 0.134951D+01 0.130175 0.299740 Vib (V=0) 34 0.133462D+01 0.125357 0.288644 Vib (V=0) 35 0.131829D+01 0.120011 0.276336 Vib (V=0) 36 0.130335D+01 0.115060 0.264936 Vib (V=0) 37 0.129198D+01 0.111257 0.256180 Vib (V=0) 38 0.128315D+01 0.108277 0.249317 Vib (V=0) 39 0.125313D+01 0.097998 0.225648 Vib (V=0) 40 0.124786D+01 0.096165 0.221427 Vib (V=0) 41 0.124031D+01 0.093530 0.215362 Vib (V=0) 42 0.123599D+01 0.092013 0.211868 Vib (V=0) 43 0.123150D+01 0.090435 0.208234 Vib (V=0) 44 0.121451D+01 0.084401 0.194340 Vib (V=0) 45 0.121308D+01 0.083891 0.193167 Vib (V=0) 46 0.120513D+01 0.081034 0.186589 Vib (V=0) 47 0.119790D+01 0.078422 0.180573 Vib (V=0) 48 0.119366D+01 0.076882 0.177027 Vib (V=0) 49 0.118735D+01 0.074577 0.171720 Vib (V=0) 50 0.118239D+01 0.072760 0.167536 Vib (V=0) 51 0.117269D+01 0.069183 0.159299 Vib (V=0) 52 0.116729D+01 0.067178 0.154683 Vib (V=0) 53 0.115757D+01 0.063547 0.146322 Vib (V=0) 54 0.115322D+01 0.061910 0.142554 Vib (V=0) 55 0.114807D+01 0.059968 0.138081 Vib (V=0) 56 0.114232D+01 0.057788 0.133062 Vib (V=0) 57 0.112443D+01 0.050933 0.117278 Vib (V=0) 58 0.111609D+01 0.047699 0.109832 Vib (V=0) 59 0.110942D+01 0.045096 0.103837 Vib (V=0) 60 0.110741D+01 0.044310 0.102028 Vib (V=0) 61 0.110407D+01 0.042996 0.099003 Vib (V=0) 62 0.109735D+01 0.040344 0.092896 Vib (V=0) 63 0.109135D+01 0.037963 0.087414 Vib (V=0) 64 0.108639D+01 0.035986 0.082861 Vib (V=0) 65 0.108454D+01 0.035247 0.081160 Vib (V=0) 66 0.107518D+01 0.031481 0.072488 Vib (V=0) 67 0.107038D+01 0.029539 0.068016 Vib (V=0) 68 0.106951D+01 0.029184 0.067199 Vib (V=0) 69 0.106879D+01 0.028892 0.066526 Vib (V=0) 70 0.106519D+01 0.027427 0.063154 Vib (V=0) 71 0.106306D+01 0.026558 0.061152 Vib (V=0) 72 0.106031D+01 0.025434 0.058564 Vib (V=0) 73 0.105836D+01 0.024635 0.056725 Vib (V=0) 74 0.105611D+01 0.023709 0.054592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.639740D+09 8.806003 20.276572 Rotational 0.451504D+08 7.654662 17.625510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000897 -0.000000863 -0.000000961 2 17 -0.000000265 -0.000008756 0.000005217 3 8 -0.000003572 0.000000188 -0.000001274 4 8 -0.000003253 -0.000001403 -0.000000480 5 7 0.000001656 -0.000000115 0.000003074 6 7 0.000000150 -0.000001560 0.000004013 7 6 0.000000104 -0.000001570 0.000000624 8 6 -0.000000274 0.000001714 -0.000000637 9 6 0.000001423 -0.000001077 -0.000000034 10 1 0.000001971 0.000000784 -0.000000136 11 6 0.000000687 0.000002134 0.000001945 12 6 0.000000388 -0.000001612 0.000002727 13 1 0.000000317 0.000000434 0.000001663 14 6 -0.000001843 0.000000515 0.000002124 15 6 -0.000000586 -0.000000331 0.000003393 16 1 -0.000000332 -0.000000203 0.000001817 17 6 0.000000385 -0.000001093 0.000004303 18 1 0.000000933 -0.000000111 0.000002384 19 6 0.000000501 -0.000000985 0.000006197 20 1 0.000000009 -0.000000429 0.000002946 21 1 0.000000191 0.000000201 0.000002216 22 6 0.000000686 -0.000000892 0.000007119 23 1 0.000000464 -0.000000958 0.000003374 24 1 0.000000449 -0.000000368 0.000003532 25 6 0.000000045 0.000000384 0.000006889 26 1 0.000000599 -0.000000058 0.000003233 27 1 0.000000222 0.000000383 0.000002810 28 6 0.000000731 -0.000000467 0.000004957 29 1 -0.000000176 0.000000324 0.000001986 30 1 0.000000257 -0.000000935 0.000002220 31 6 -0.000000086 0.000000061 0.000004190 32 1 -0.000000265 0.000001138 0.000001892 33 6 0.000000170 0.000000215 0.000000706 34 1 0.000000014 -0.000000250 0.000000804 35 6 0.000000060 -0.000002182 -0.000001170 36 6 0.000000440 -0.000001620 -0.000000717 37 1 0.000000134 -0.000000865 0.000000154 38 6 0.000000053 -0.000002287 -0.000002319 39 6 0.000000016 -0.000002141 -0.000002866 40 1 0.000000162 -0.000001090 -0.000001887 41 6 -0.000000394 -0.000001554 -0.000001671 42 6 0.000001502 -0.000001145 -0.000001221 43 8 -0.000004429 0.000004365 0.000003399 44 1 0.000000138 -0.000001300 -0.000001003 45 1 0.000002124 -0.000000130 0.000000955 46 6 0.000008410 -0.000001563 0.000012698 47 6 -0.000004161 0.000002191 -0.000001009 48 1 -0.000002843 -0.000003356 -0.000000399 49 6 -0.000006159 0.000008997 -0.000000520 50 6 -0.000003054 0.000012877 -0.000001665 51 6 -0.000001618 0.000010233 -0.000000409 52 6 -0.000002000 -0.000001378 -0.000002891 53 1 -0.000005788 0.000000783 0.000000112 54 6 0.000003562 -0.000001821 -0.000000207 55 1 0.000001460 0.000003720 0.000000954 56 6 0.000002506 0.000002734 -0.000002642 57 1 -0.000001504 0.000000525 -0.000000780 58 1 0.000005896 0.000001485 0.000000323 59 1 0.000003978 -0.000003187 -0.000000804 60 6 -0.000000138 -0.000002233 -0.000004340 61 6 -0.000000689 -0.000000513 -0.000002946 62 6 -0.000000240 -0.000000514 -0.000004314 63 1 0.000000287 0.000001343 -0.000001539 64 1 0.000003538 0.000000240 -0.000005856 65 1 -0.000000275 -0.000000588 -0.000002570 66 6 -0.000000328 -0.000003167 -0.000003810 67 1 -0.000000186 -0.000002047 -0.000001862 68 1 -0.000000119 -0.000001035 -0.000001347 69 1 -0.000000132 -0.000001374 -0.000002058 70 6 -0.000000274 -0.000002369 -0.000006223 71 1 -0.000000166 -0.000001485 -0.000002713 72 1 -0.000000198 -0.000000980 -0.000003051 73 1 -0.000000197 -0.000000788 -0.000002825 74 6 -0.000000314 0.000000206 -0.000003218 75 1 -0.000000806 -0.000000729 -0.000001944 76 1 -0.000001623 -0.000000287 -0.000001689 77 1 0.000000691 -0.000000691 -0.000002379 78 6 -0.000000542 0.000003399 -0.000002163 79 1 0.000000384 0.000001240 0.000000002 80 1 -0.000001356 0.000000635 -0.000000602 81 1 -0.000000096 0.000000055 -0.000001631 82 6 0.000000095 0.000002578 -0.000003113 83 1 0.000001124 0.000000267 -0.000002748 84 1 0.000000684 0.000000895 -0.000000079 85 1 -0.000000164 -0.000000268 -0.000002115 86 1 -0.000006316 -0.000005923 -0.000018473 87 1 0.000006271 0.000007402 0.000006357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018473 RMS 0.000002983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20802 0.00008 0.00010 0.00024 0.00029 Eigenvalues --- 0.00054 0.00069 0.00075 0.00090 0.00093 Eigenvalues --- 0.00109 0.00113 0.00136 0.00148 0.00155 Eigenvalues --- 0.00168 0.00186 0.00225 0.00241 0.00282 Eigenvalues --- 0.00288 0.00318 0.00340 0.00394 0.00454 Eigenvalues --- 0.00485 0.00506 0.00526 0.00544 0.00564 Eigenvalues --- 0.00618 0.00667 0.00753 0.00790 0.00821 Eigenvalues --- 0.00863 0.00969 0.01076 0.01174 0.01206 Eigenvalues --- 0.01260 0.01297 0.01338 0.01340 0.01508 Eigenvalues --- 0.01537 0.01651 0.01689 0.01847 0.01944 Eigenvalues --- 0.02007 0.02043 0.02165 0.02192 0.02422 Eigenvalues --- 0.02506 0.02745 0.02907 0.03020 0.03285 Eigenvalues --- 0.03468 0.03623 0.03638 0.03915 0.03980 Eigenvalues --- 0.04324 0.04539 0.04563 0.04678 0.04878 Eigenvalues --- 0.04920 0.04985 0.05025 0.05327 0.05349 Eigenvalues --- 0.05445 0.05495 0.05527 0.05528 0.05543 Eigenvalues --- 0.05602 0.05690 0.05715 0.05786 0.05813 Eigenvalues --- 0.05840 0.05954 0.05965 0.05977 0.06321 Eigenvalues --- 0.06360 0.06530 0.06646 0.06700 0.06800 Eigenvalues --- 0.06892 0.06982 0.07131 0.07179 0.07402 Eigenvalues --- 0.07482 0.07745 0.07763 0.07976 0.08333 Eigenvalues --- 0.08480 0.08975 0.09206 0.09483 0.09664 Eigenvalues --- 0.09798 0.09928 0.10187 0.10290 0.10738 Eigenvalues --- 0.10779 0.10825 0.10883 0.10946 0.10970 Eigenvalues --- 0.11118 0.11150 0.11205 0.11538 0.12045 Eigenvalues --- 0.12188 0.12279 0.12455 0.12524 0.12646 Eigenvalues --- 0.12726 0.12887 0.13141 0.13467 0.15249 Eigenvalues --- 0.15511 0.16089 0.16529 0.16981 0.17072 Eigenvalues --- 0.17312 0.17884 0.18103 0.18172 0.18336 Eigenvalues --- 0.18414 0.18430 0.19448 0.19534 0.19679 Eigenvalues --- 0.20046 0.20513 0.20658 0.21335 0.21751 Eigenvalues --- 0.22342 0.22894 0.23135 0.23427 0.23869 Eigenvalues --- 0.24367 0.24828 0.25127 0.25328 0.26946 Eigenvalues --- 0.27560 0.29009 0.30336 0.30432 0.30936 Eigenvalues --- 0.31375 0.32176 0.32696 0.36487 0.37746 Eigenvalues --- 0.40141 0.41505 0.41730 0.42345 0.42532 Eigenvalues --- 0.43433 0.45805 0.46517 0.47744 0.48456 Eigenvalues --- 0.49897 0.50180 0.52245 0.55336 0.58836 Eigenvalues --- 0.61149 0.61800 0.62865 0.63688 0.64389 Eigenvalues --- 0.64768 0.66847 0.67906 0.68009 0.68336 Eigenvalues --- 0.69052 0.71033 0.71064 0.71572 0.72812 Eigenvalues --- 0.73069 0.75363 0.76356 0.77182 0.78264 Eigenvalues --- 0.79283 0.79696 0.81123 0.81454 0.81614 Eigenvalues --- 0.81767 0.81931 0.82250 0.82437 0.83234 Eigenvalues --- 0.83824 0.84377 0.84999 0.85979 0.86404 Eigenvalues --- 0.87479 0.87544 0.87581 0.87915 0.87953 Eigenvalues --- 0.88675 0.89070 0.93545 0.94265 0.95549 Eigenvalues --- 0.98750 0.99505 1.01131 1.03144 1.03941 Eigenvalues --- 1.08737 1.09048 1.09666 1.10078 1.10408 Eigenvalues --- 1.12689 1.17810 1.20424 1.23025 1.28609 Eigenvalues --- 1.30092 1.30613 1.31235 1.35692 1.41197 Eigenvectors required to have negative eigenvalues: Z43 Z46 X46 X43 Y46 1 0.52966 -0.52274 0.46311 -0.35328 0.15315 Z47 Y43 Y47 Z3 Z86 1 -0.14553 -0.09165 0.07779 0.07747 0.06373 Angle between quadratic step and forces= 85.02 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000008 -0.000003 0.000006 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91512 0.00000 0.00000 -0.00002 -0.00003 -0.91515 Y1 0.88643 0.00000 0.00000 -0.00012 -0.00012 0.88631 Z1 -0.23809 0.00000 0.00000 -0.00007 -0.00006 -0.23815 X2 3.43361 0.00000 0.00000 -0.00037 -0.00041 3.43320 Y2 4.25586 -0.00001 0.00000 -0.00023 -0.00023 4.25563 Z2 7.09491 0.00001 0.00000 -0.00013 -0.00011 7.09480 X3 -4.08835 0.00000 0.00000 -0.00006 -0.00007 -4.08842 Y3 -0.68919 0.00000 0.00000 -0.00004 -0.00004 -0.68923 Z3 0.24748 0.00000 0.00000 -0.00002 -0.00003 0.24745 X4 0.36721 0.00000 0.00000 -0.00005 -0.00007 0.36715 Y4 -1.74056 0.00000 0.00000 -0.00016 -0.00016 -1.74072 Z4 1.57954 0.00000 0.00000 -0.00007 -0.00007 1.57947 X5 -2.23261 0.00000 0.00000 0.00008 0.00007 -2.23254 Y5 4.07752 0.00000 0.00000 -0.00005 -0.00005 4.07746 Z5 0.80442 0.00000 0.00000 -0.00011 -0.00011 0.80431 X6 2.27804 0.00000 0.00000 0.00002 0.00001 2.27805 Y6 2.65467 0.00000 0.00000 -0.00017 -0.00017 2.65450 Z6 0.14130 0.00000 0.00000 -0.00006 -0.00004 0.14126 X7 -6.32783 0.00000 0.00000 -0.00003 -0.00004 -6.32787 Y7 0.29690 0.00000 0.00000 0.00002 0.00001 0.29691 Z7 0.10681 0.00000 0.00000 0.00003 0.00001 0.10682 X8 -8.48229 0.00000 0.00000 -0.00010 -0.00010 -8.48239 Y8 -1.28926 0.00000 0.00000 0.00006 0.00005 -1.28921 Z8 -0.31855 0.00000 0.00000 0.00021 0.00019 -0.31836 X9 -10.82558 0.00000 0.00000 -0.00005 -0.00006 -10.82564 Y9 -0.14456 0.00000 0.00000 0.00015 0.00014 -0.14442 Z9 -0.36289 0.00000 0.00000 0.00016 0.00013 -0.36277 X10 -12.48773 0.00000 0.00000 -0.00009 -0.00009 -12.48782 Y10 -1.29058 0.00000 0.00000 0.00018 0.00017 -1.29041 Z10 -0.69277 0.00000 0.00000 0.00028 0.00024 -0.69253 X11 -11.19571 0.00000 0.00000 0.00005 0.00004 -11.19567 Y11 2.46705 0.00000 0.00000 0.00019 0.00018 2.46723 Z11 -0.00763 0.00000 0.00000 -0.00005 -0.00008 -0.00772 X12 -9.14890 0.00000 0.00000 0.00010 0.00009 -9.14881 Y12 3.99135 0.00000 0.00000 0.00014 0.00013 3.99148 Z12 0.37924 0.00000 0.00000 -0.00017 -0.00019 0.37905 X13 -9.37496 0.00000 0.00000 0.00018 0.00016 -9.37479 Y13 6.01095 0.00000 0.00000 0.00017 0.00016 6.01111 Z13 0.64817 0.00000 0.00000 -0.00030 -0.00032 0.64785 X14 -6.69238 0.00000 0.00000 0.00006 0.00004 -6.69234 Y14 2.94066 0.00000 0.00000 0.00005 0.00005 2.94070 Z14 0.41849 0.00000 0.00000 -0.00011 -0.00013 0.41836 X15 -4.63096 0.00000 0.00000 0.00010 0.00008 -4.63088 Y15 4.60759 0.00000 0.00000 0.00001 0.00001 4.60759 Z15 0.85085 0.00000 0.00000 -0.00017 -0.00018 0.85068 X16 -5.15083 0.00000 0.00000 0.00014 0.00012 -5.15071 Y16 6.55243 0.00000 0.00000 0.00004 0.00004 6.55247 Z16 1.26204 0.00000 0.00000 -0.00025 -0.00027 1.26177 X17 -0.33339 0.00000 0.00000 0.00012 0.00010 -0.33329 Y17 6.05079 0.00000 0.00000 -0.00005 -0.00006 6.05074 Z17 1.36937 0.00000 0.00000 -0.00017 -0.00016 1.36920 X18 0.25056 0.00000 0.00000 0.00010 0.00008 0.25064 Y18 5.77312 0.00000 0.00000 0.00003 0.00003 5.77315 Z18 3.33915 0.00000 0.00000 -0.00015 -0.00014 3.33900 X19 -1.14426 0.00000 0.00000 0.00019 0.00017 -1.14409 Y19 8.78399 0.00000 0.00000 -0.00005 -0.00006 8.78393 Z19 0.96570 0.00001 0.00000 -0.00033 -0.00032 0.96538 X20 -2.65967 0.00000 0.00000 0.00020 0.00018 -2.65950 Y20 9.30208 0.00000 0.00000 0.00007 0.00006 9.30214 Z20 2.26820 0.00000 0.00000 -0.00036 -0.00036 2.26784 X21 -1.86403 0.00000 0.00000 0.00020 0.00018 -1.86385 Y21 9.01666 0.00000 0.00000 -0.00015 -0.00016 9.01650 Z21 -0.96408 0.00000 0.00000 -0.00034 -0.00034 -0.96442 X22 1.10936 0.00000 0.00000 0.00023 0.00021 1.10958 Y22 10.54961 0.00000 0.00000 -0.00008 -0.00008 10.54953 Z22 1.40277 0.00001 0.00000 -0.00044 -0.00043 1.40235 X23 1.66377 0.00000 0.00000 0.00024 0.00021 1.66398 Y23 10.45584 0.00000 0.00000 0.00003 0.00003 10.45587 Z23 3.39632 0.00000 0.00000 -0.00043 -0.00042 3.39590 X24 0.52942 0.00000 0.00000 0.00028 0.00025 0.52967 Y24 12.49542 0.00000 0.00000 -0.00009 -0.00009 12.49533 Z24 1.03026 0.00000 0.00000 -0.00055 -0.00054 1.02972 X25 3.37191 0.00000 0.00000 0.00022 0.00020 3.37211 Y25 9.84345 0.00000 0.00000 -0.00022 -0.00022 9.84323 Z25 -0.24667 0.00001 0.00000 -0.00040 -0.00038 -0.24705 X26 4.96246 0.00000 0.00000 0.00025 0.00023 4.96269 Y26 11.09749 0.00000 0.00000 -0.00024 -0.00024 11.09726 Z26 0.15128 0.00000 0.00000 -0.00047 -0.00045 0.15083 X27 2.88384 0.00000 0.00000 0.00023 0.00022 2.88405 Y27 10.10263 0.00000 0.00000 -0.00033 -0.00033 10.10230 Z27 -2.24333 0.00000 0.00000 -0.00041 -0.00040 -2.24373 X28 4.17098 0.00000 0.00000 0.00014 0.00013 4.17111 Y28 7.10069 0.00000 0.00000 -0.00021 -0.00021 7.10048 Z28 0.20397 0.00000 0.00000 -0.00023 -0.00021 0.20375 X29 5.75089 0.00000 0.00000 0.00013 0.00012 5.75101 Y29 6.60436 0.00000 0.00000 -0.00033 -0.00033 6.60403 Z29 -1.03360 0.00000 0.00000 -0.00020 -0.00018 -1.03378 X30 4.79465 0.00000 0.00000 0.00014 0.00012 4.79477 Y30 6.87622 0.00000 0.00000 -0.00011 -0.00011 6.87611 Z30 2.16534 0.00000 0.00000 -0.00022 -0.00020 2.16515 X31 1.92855 0.00000 0.00000 0.00009 0.00008 1.92863 Y31 5.37415 0.00000 0.00000 -0.00017 -0.00017 5.37398 Z31 -0.28875 0.00000 0.00000 -0.00014 -0.00012 -0.28888 X32 1.33659 0.00000 0.00000 0.00007 0.00006 1.33666 Y32 5.58656 0.00000 0.00000 -0.00020 -0.00020 5.58636 Z32 -2.26461 0.00000 0.00000 -0.00013 -0.00012 -2.26473 X33 4.36743 0.00000 0.00000 -0.00003 -0.00005 4.36738 Y33 1.76889 0.00000 0.00000 -0.00014 -0.00014 1.76875 Z33 1.03151 0.00000 0.00000 0.00010 0.00012 1.03163 X34 5.97546 0.00000 0.00000 -0.00005 -0.00007 5.97539 Y34 3.03001 0.00000 0.00000 -0.00013 -0.00013 3.02988 Z34 1.23735 0.00000 0.00000 0.00017 0.00019 1.23754 X35 4.76689 0.00000 0.00000 -0.00006 -0.00007 4.76681 Y35 -0.81208 0.00000 0.00000 -0.00012 -0.00012 -0.81219 Z35 1.70513 0.00000 0.00000 0.00018 0.00021 1.70533 X36 7.23902 0.00000 0.00000 -0.00010 -0.00011 7.23891 Y36 -1.61765 0.00000 0.00000 -0.00006 -0.00006 -1.61771 Z36 2.24073 0.00000 0.00000 0.00044 0.00047 2.24120 X37 8.77626 0.00000 0.00000 -0.00011 -0.00013 8.77614 Y37 -0.26830 0.00000 0.00000 -0.00003 -0.00002 -0.26833 Z37 2.12478 0.00000 0.00000 0.00058 0.00061 2.12539 X38 7.67765 0.00000 0.00000 -0.00010 -0.00012 7.67754 Y38 -4.09745 0.00000 0.00000 -0.00004 -0.00004 -4.09749 Z38 2.83891 0.00000 0.00000 0.00051 0.00055 2.83945 X39 5.64334 0.00000 0.00000 -0.00007 -0.00008 5.64326 Y39 -5.79560 0.00000 0.00000 -0.00010 -0.00010 -5.79570 Z39 2.92145 0.00000 0.00000 0.00025 0.00027 2.92172 X40 6.06252 0.00000 0.00000 -0.00007 -0.00008 6.06244 Y40 -7.74672 0.00000 0.00000 -0.00010 -0.00010 -7.74681 Z40 3.36813 0.00000 0.00000 0.00025 0.00028 3.36841 X41 3.16519 0.00000 0.00000 -0.00003 -0.00004 3.16514 Y41 -5.09932 0.00000 0.00000 -0.00016 -0.00016 -5.09949 Z41 2.45827 0.00000 0.00000 -0.00005 -0.00003 2.45823 X42 2.71222 0.00000 0.00000 -0.00005 -0.00006 2.71215 Y42 -2.51317 0.00000 0.00000 -0.00015 -0.00015 -2.51332 Z42 1.87778 0.00000 0.00000 0.00002 0.00004 1.87781 X43 -0.75327 0.00000 0.00000 -0.00011 -0.00010 -0.75337 Y43 0.58165 0.00000 0.00000 -0.00009 -0.00009 0.58155 Z43 -3.22646 0.00000 0.00000 -0.00006 -0.00006 -3.22652 X44 9.57332 0.00000 0.00000 -0.00013 -0.00015 9.57317 Y44 -4.76157 0.00000 0.00000 0.00000 0.00001 -4.76156 Z44 3.22759 0.00000 0.00000 0.00074 0.00078 3.22837 X45 -13.08904 0.00000 0.00000 0.00008 0.00007 -13.08897 Y45 3.24134 0.00000 0.00000 0.00026 0.00025 3.24159 Z45 -0.05425 0.00000 0.00000 -0.00010 -0.00014 -0.05439 X46 1.29942 0.00001 0.00000 -0.00010 -0.00009 1.29933 Y46 1.43027 0.00000 0.00000 0.00010 0.00010 1.43038 Z46 -5.81073 0.00001 0.00000 -0.00008 -0.00007 -5.81080 X47 3.78638 0.00000 0.00000 -0.00013 -0.00013 3.78626 Y47 1.55779 0.00000 0.00000 0.00016 0.00016 1.55795 Z47 -4.94504 0.00000 0.00000 -0.00006 -0.00004 -4.94508 X48 4.61881 0.00000 0.00000 -0.00029 -0.00028 4.61853 Y48 3.41061 0.00000 0.00000 0.00021 0.00021 3.41083 Z48 -4.65252 0.00000 0.00000 -0.00005 -0.00003 -4.65255 X49 5.37227 -0.00001 0.00000 0.00003 0.00003 5.37230 Y49 -0.58064 0.00001 0.00000 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