Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/78752/Gau-29999.inp -scrdir=/home/rzepa/run/78752/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Aug-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5159215.cx1b/rwf ---------------------------------------------------------------------- # wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) scrf=(cpcm,s olvent=water) # integral=grid=ultrafine freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=3,38=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=-5/1,2,3; 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=1,7=6,13=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=10/3(2); 2/29=1/2; 99/12=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=3/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; -------- TOVNIB02 -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Mn 0.38276 0.61889 0.083 Cl 0.5031 0.86906 -3.65922 O 1.97706 -0.24331 -0.23585 O -0.47828 -1.05387 -0.16118 N 1.25839 2.35124 -0.25559 N -1.18504 1.59124 -0.47039 C 3.1671 0.18674 0.15635 C 4.19571 -0.76609 0.42319 C 5.42229 -0.28463 0.85313 H 6.21159 -0.98871 1.08166 C 5.70807 1.07805 1. C 4.73743 1.99675 0.69554 H 4.93355 3.06124 0.76944 C 3.46225 1.56574 0.29045 C 2.50804 2.57365 -0.08134 H 2.90137 3.57644 -0.23986 C 0.35583 3.37814 -0.79806 H 0.32632 3.20284 -1.88113 C 0.72565 4.83011 -0.52255 H 1.6866 5.07843 -0.97831 H 0.82254 4.98161 0.55904 C -0.35346 5.75553 -1.0925 H -0.35565 5.67201 -2.18544 H -0.10537 6.79217 -0.85388 C -1.74069 5.40733 -0.55616 H -2.49481 6.05708 -1.00602 H -1.76907 5.58761 0.52468 C -2.10282 3.94495 -0.83003 H -3.07521 3.72398 -0.38296 H -2.18389 3.77364 -1.90998 C -1.02802 3.03708 -0.24938 H -1.00084 3.17498 0.84025 C -2.31003 1.07228 -0.81995 H -3.14903 1.73977 -1.00459 C -2.57406 -0.31736 -1.03422 C -3.84044 -0.63331 -1.55389 H -4.55519 0.16485 -1.72297 C -4.15901 -1.93555 -1.83946 C -3.18887 -2.92397 -1.64904 H -3.4529 -3.93648 -1.9237 C -1.91778 -2.67273 -1.14932 C -1.6134 -1.33058 -0.76704 O 0.26357 0.7356 1.65046 H -5.1341 -2.19926 -2.22906 H 6.6887 1.3936 1.33352 C -1.25457 -1.20898 2.3431 C -0.13344 -0.58597 2.90158 H -1.11023 -2.20958 1.96217 H 0.77681 -1.17393 2.81946 C -0.16377 0.31363 4.10328 H -1.09758 0.86245 4.20572 H -0.03151 -0.30297 4.997 H 0.66679 1.02091 4.05815 C -2.59314 -0.70426 2.22108 C -2.91476 0.66613 2.27473 C -3.61269 -1.62079 1.89783 C -4.21149 1.09203 2.03344 H -2.13865 1.39889 2.45715 C -4.90914 -1.19233 1.67684 H -3.36853 -2.67441 1.81741 C -5.21087 0.16614 1.74132 H -4.4422 2.15068 2.0598 H -5.68271 -1.91075 1.43163 H -6.22329 0.5053 1.55074 C -0.87225 -3.7965 -1.07925 C 3.96492 -2.26626 0.20496 C -0.49994 -4.12233 0.37527 H 0.18042 -4.97858 0.40148 H 0.01079 -3.28474 0.8433 H -1.39003 -4.38035 0.95751 C 0.38432 -3.36099 -1.85188 H 0.81314 -2.45627 -1.42697 H 1.13905 -4.15108 -1.80807 H 0.14322 -3.17869 -2.90327 C 2.75448 -2.75352 1.02085 H 2.93138 -2.60201 2.09139 H 1.84733 -2.22652 0.73501 H 2.59975 -3.8237 0.85177 C 3.74709 -2.50704 -1.30092 H 2.90967 -1.92219 -1.67987 H 4.64702 -2.23167 -1.85977 H 3.54039 -3.56538 -1.4873 C -1.38263 -5.09547 -1.72025 H -2.23402 -5.51845 -1.1806 H -1.66854 -4.95324 -2.76546 H -0.57963 -5.8351 -1.69447 C 5.17356 -3.10927 0.6376 H 4.94518 -4.1648 0.46628 H 6.07266 -2.87138 0.06191 H 5.39775 -2.98704 1.70174 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= 280 maximum allowed number of steps= 540. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.382764 0.618887 0.082998 2 17 0 0.503096 0.869061 -3.659223 3 8 0 1.977061 -0.243311 -0.235851 4 8 0 -0.478281 -1.053869 -0.161179 5 7 0 1.258393 2.351237 -0.255589 6 7 0 -1.185040 1.591237 -0.470394 7 6 0 3.167098 0.186737 0.156350 8 6 0 4.195713 -0.766093 0.423185 9 6 0 5.422289 -0.284629 0.853126 10 1 0 6.211590 -0.988713 1.081659 11 6 0 5.708072 1.078044 0.999998 12 6 0 4.737428 1.996749 0.695542 13 1 0 4.933550 3.061238 0.769443 14 6 0 3.462251 1.565741 0.290447 15 6 0 2.508043 2.573649 -0.081342 16 1 0 2.901373 3.576435 -0.239855 17 6 0 0.355834 3.378135 -0.798060 18 1 0 0.326322 3.202838 -1.881130 19 6 0 0.725648 4.830110 -0.522549 20 1 0 1.686601 5.078431 -0.978306 21 1 0 0.822538 4.981607 0.559037 22 6 0 -0.353463 5.755530 -1.092499 23 1 0 -0.355647 5.672011 -2.185442 24 1 0 -0.105370 6.792168 -0.853881 25 6 0 -1.740689 5.407330 -0.556162 26 1 0 -2.494810 6.057081 -1.006020 27 1 0 -1.769073 5.587612 0.524676 28 6 0 -2.102819 3.944946 -0.830033 29 1 0 -3.075212 3.723980 -0.382956 30 1 0 -2.183889 3.773641 -1.909984 31 6 0 -1.028020 3.037078 -0.249376 32 1 0 -1.000842 3.174981 0.840247 33 6 0 -2.310026 1.072280 -0.819946 34 1 0 -3.149033 1.739767 -1.004593 35 6 0 -2.574057 -0.317359 -1.034221 36 6 0 -3.840438 -0.633306 -1.553890 37 1 0 -4.555186 0.164851 -1.722971 38 6 0 -4.159007 -1.935545 -1.839461 39 6 0 -3.188870 -2.923965 -1.649038 40 1 0 -3.452896 -3.936480 -1.923697 41 6 0 -1.917780 -2.672726 -1.149316 42 6 0 -1.613402 -1.330577 -0.767044 43 8 0 0.263567 0.735603 1.650464 44 1 0 -5.134100 -2.199261 -2.229064 45 1 0 6.688701 1.393595 1.333524 46 6 0 -1.254565 -1.208983 2.343097 47 6 0 -0.133439 -0.585969 2.901579 48 1 0 -1.110231 -2.209583 1.962167 49 1 0 0.776806 -1.173931 2.819457 50 6 0 -0.163770 0.313626 4.103282 51 1 0 -1.097582 0.862449 4.205716 52 1 0 -0.031505 -0.302974 4.996999 53 1 0 0.666794 1.020911 4.058152 54 6 0 -2.593143 -0.704263 2.221079 55 6 0 -2.914764 0.666128 2.274730 56 6 0 -3.612687 -1.620791 1.897826 57 6 0 -4.211488 1.092026 2.033441 58 1 0 -2.138653 1.398894 2.457146 59 6 0 -4.909135 -1.192332 1.676836 60 1 0 -3.368533 -2.674410 1.817405 61 6 0 -5.210866 0.166138 1.741321 62 1 0 -4.442201 2.150681 2.059801 63 1 0 -5.682706 -1.910746 1.431630 64 1 0 -6.223292 0.505299 1.550740 65 6 0 -0.872251 -3.796500 -1.079247 66 6 0 3.964919 -2.266264 0.204964 67 6 0 -0.499939 -4.122332 0.375271 68 1 0 0.180416 -4.978584 0.401483 69 1 0 0.010794 -3.284738 0.843304 70 1 0 -1.390028 -4.380353 0.957511 71 6 0 0.384317 -3.360991 -1.851879 72 1 0 0.813137 -2.456265 -1.426965 73 1 0 1.139052 -4.151081 -1.808070 74 1 0 0.143218 -3.178686 -2.903272 75 6 0 2.754479 -2.753521 1.020849 76 1 0 2.931384 -2.602014 2.091392 77 1 0 1.847325 -2.226521 0.735008 78 1 0 2.599750 -3.823697 0.851770 79 6 0 3.747093 -2.507041 -1.300917 80 1 0 2.909674 -1.922193 -1.679873 81 1 0 4.647024 -2.231672 -1.859774 82 1 0 3.540387 -3.565375 -1.487296 83 6 0 -1.382628 -5.095473 -1.720253 84 1 0 -2.234021 -5.518448 -1.180599 85 1 0 -1.668537 -4.953241 -2.765464 86 1 0 -0.579632 -5.835096 -1.694470 87 6 0 5.173560 -3.109273 0.637600 88 1 0 4.945182 -4.164799 0.466276 89 1 0 6.072656 -2.871384 0.061908 90 1 0 5.397753 -2.987039 1.701736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0897641 0.0754559 0.0563828 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7070.0170101239 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.9020319173 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F EnCoef did 100 forward-backward iterations FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F EnCoef did 100 forward-backward iterations FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F EnCoef did 8 forward-backward iterations FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02222 SCF Done: E(RwB97XD) = -3383.94261167 A.U. after 30 cycles Convg = 0.7434D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 1104 NBasis= 1104 NAE= 174 NBE= 174 NFC= 0 NFV= 0 NROrb= 1104 NOA= 174 NOB= 174 NVA= 930 NVB= 930 **** Warning!!: The largest alpha MO coefficient is 0.11342731D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 91 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 273 degrees of freedom in the 1st order CPHF. IDoFFX=5. 267 vectors produced by pass 0 Test12= 1.62D-09 1.00D-07 XBig12= 1.18D-01 1.22D-01. AX will form 72 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 267 vectors produced by pass 1 Test12= 1.62D-09 1.00D-07 XBig12= 6.80D-02 5.33D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 267 vectors produced by pass 2 Test12= 1.62D-09 1.00D-07 XBig12= 3.35D-03 1.34D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 267 vectors produced by pass 3 Test12= 1.62D-09 1.00D-07 XBig12= 6.94D-05 1.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 264 vectors produced by pass 4 Test12= 1.62D-09 1.00D-07 XBig12= 9.43D-07 8.13D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 136 vectors produced by pass 5 Test12= 1.62D-09 1.00D-07 XBig12= 8.15D-09 6.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 6 Test12= 1.62D-09 1.00D-07 XBig12= 6.47D-11 7.68D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 1483 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75488-101.61008 -27.53271 -23.61842 -23.60076 Alpha occ. eigenvalues -- -23.58326 -19.31746 -19.25450 -19.25420 -14.48510 Alpha occ. eigenvalues -- -14.48014 -10.37239 -10.36552 -10.36404 -10.36330 Alpha occ. eigenvalues -- -10.34570 -10.34008 -10.33548 -10.33542 -10.31926 Alpha occ. eigenvalues -- -10.31172 -10.30857 -10.30832 -10.30636 -10.30581 Alpha occ. eigenvalues -- -10.30379 -10.30346 -10.30308 -10.30222 -10.30190 Alpha occ. eigenvalues -- -10.30089 -10.30086 -10.29897 -10.29819 -10.29600 Alpha occ. eigenvalues -- -10.29391 -10.29224 -10.28906 -10.28788 -10.28742 Alpha occ. eigenvalues -- -10.28573 -10.28506 -10.26786 -10.26748 -10.26635 Alpha occ. eigenvalues -- -10.26216 -10.25955 -10.25865 -9.47836 -7.22126 Alpha occ. eigenvalues -- -7.22119 -7.22115 -3.34336 -2.22852 -2.19217 Alpha occ. eigenvalues -- -2.16470 -1.13927 -1.13324 -1.08597 -1.07690 Alpha occ. eigenvalues -- -1.06133 -0.98740 -0.97334 -0.96886 -0.95088 Alpha occ. eigenvalues -- -0.92738 -0.92598 -0.92425 -0.88854 -0.87760 Alpha occ. eigenvalues -- -0.87227 -0.86627 -0.85345 -0.84755 -0.83654 Alpha occ. eigenvalues -- -0.83523 -0.80551 -0.79507 -0.78714 -0.78453 Alpha occ. eigenvalues -- -0.78224 -0.77688 -0.76846 -0.76533 -0.72970 Alpha occ. eigenvalues -- -0.72662 -0.72268 -0.72037 -0.71998 -0.71134 Alpha occ. eigenvalues -- -0.67983 -0.67172 -0.66846 -0.65946 -0.65486 Alpha occ. eigenvalues -- -0.64414 -0.62930 -0.61634 -0.61011 -0.60872 Alpha occ. eigenvalues -- -0.60216 -0.59768 -0.59281 -0.57451 -0.57224 Alpha occ. eigenvalues -- -0.57087 -0.56580 -0.56267 -0.55983 -0.55721 Alpha occ. eigenvalues -- -0.55462 -0.54898 -0.54504 -0.54170 -0.53752 Alpha occ. eigenvalues -- -0.53594 -0.53357 -0.52771 -0.52435 -0.52338 Alpha occ. eigenvalues -- -0.52155 -0.51740 -0.51485 -0.51227 -0.50748 Alpha occ. eigenvalues -- -0.50282 -0.49280 -0.49038 -0.48632 -0.48162 Alpha occ. eigenvalues -- -0.47950 -0.47733 -0.47602 -0.47317 -0.47191 Alpha occ. eigenvalues -- -0.46662 -0.46120 -0.45903 -0.45757 -0.45666 Alpha occ. eigenvalues -- -0.45264 -0.45210 -0.45040 -0.44910 -0.44688 Alpha occ. eigenvalues -- -0.44133 -0.44012 -0.43620 -0.43353 -0.43227 Alpha occ. eigenvalues -- -0.42994 -0.42621 -0.42310 -0.41871 -0.41560 Alpha occ. eigenvalues -- -0.41182 -0.41005 -0.40907 -0.40413 -0.39793 Alpha occ. eigenvalues -- -0.39185 -0.38939 -0.37971 -0.37277 -0.34918 Alpha occ. eigenvalues -- -0.33805 -0.33593 -0.33177 -0.32775 -0.32763 Alpha occ. eigenvalues -- -0.32458 -0.30386 -0.29873 -0.28955 Alpha virt. eigenvalues -- -0.08369 -0.04432 -0.01533 -0.00333 0.01096 Alpha virt. eigenvalues -- 0.03850 0.04378 0.05305 0.06382 0.06671 Alpha virt. eigenvalues -- 0.09835 0.10046 0.10487 0.11168 0.11780 Alpha virt. eigenvalues -- 0.12172 0.12481 0.13065 0.13225 0.13319 Alpha virt. eigenvalues -- 0.14045 0.14353 0.14772 0.14990 0.15404 Alpha virt. eigenvalues -- 0.16151 0.16321 0.16843 0.17050 0.17608 Alpha virt. eigenvalues -- 0.17696 0.17936 0.18343 0.18642 0.18870 Alpha virt. eigenvalues -- 0.19118 0.19305 0.19581 0.19762 0.20162 Alpha virt. eigenvalues -- 0.20515 0.20950 0.21018 0.21123 0.21339 Alpha virt. eigenvalues -- 0.21759 0.21853 0.22238 0.22460 0.22700 Alpha virt. eigenvalues -- 0.22793 0.23291 0.23779 0.24175 0.24374 Alpha virt. eigenvalues -- 0.24517 0.24873 0.25080 0.25454 0.26142 Alpha virt. eigenvalues -- 0.26547 0.26615 0.27045 0.27229 0.27397 Alpha virt. eigenvalues -- 0.27817 0.28048 0.28463 0.28824 0.29063 Alpha virt. eigenvalues -- 0.29745 0.29901 0.30204 0.30556 0.30880 Alpha virt. eigenvalues -- 0.31386 0.31845 0.32229 0.32388 0.32662 Alpha virt. eigenvalues -- 0.33206 0.33419 0.33664 0.33937 0.34220 Alpha virt. eigenvalues -- 0.34641 0.35135 0.35441 0.35655 0.35839 Alpha virt. eigenvalues -- 0.35871 0.36444 0.36920 0.37174 0.37608 Alpha virt. eigenvalues -- 0.37655 0.37977 0.38722 0.39521 0.39652 Alpha virt. eigenvalues -- 0.39841 0.40097 0.40447 0.40702 0.41743 Alpha virt. eigenvalues -- 0.41961 0.42253 0.42345 0.42633 0.42820 Alpha virt. eigenvalues -- 0.43017 0.43370 0.43872 0.44367 0.44618 Alpha virt. eigenvalues -- 0.45203 0.45313 0.45658 0.45837 0.46057 Alpha virt. eigenvalues -- 0.46349 0.46679 0.46804 0.46990 0.47189 Alpha virt. eigenvalues -- 0.47365 0.47811 0.47981 0.48421 0.49132 Alpha virt. eigenvalues -- 0.49264 0.49706 0.50140 0.50336 0.50593 Alpha virt. eigenvalues -- 0.50805 0.51245 0.51452 0.51721 0.52001 Alpha virt. eigenvalues -- 0.52295 0.52704 0.52809 0.53099 0.53424 Alpha virt. eigenvalues -- 0.54198 0.54467 0.54642 0.55278 0.55937 Alpha virt. eigenvalues -- 0.56268 0.56812 0.57198 0.57700 0.57798 Alpha virt. eigenvalues -- 0.58254 0.58426 0.58704 0.59233 0.59463 Alpha virt. eigenvalues -- 0.59767 0.60108 0.60436 0.60584 0.60962 Alpha virt. eigenvalues -- 0.61607 0.62039 0.62351 0.62605 0.63000 Alpha virt. eigenvalues -- 0.63128 0.63207 0.63966 0.64147 0.64356 Alpha virt. eigenvalues -- 0.64758 0.65020 0.65268 0.65559 0.65906 Alpha virt. eigenvalues -- 0.66102 0.66225 0.66363 0.66636 0.66736 Alpha virt. eigenvalues -- 0.66999 0.67230 0.67391 0.67532 0.67752 Alpha virt. eigenvalues -- 0.67949 0.68235 0.68481 0.68716 0.68830 Alpha virt. eigenvalues -- 0.68960 0.69291 0.69349 0.69415 0.69484 Alpha virt. eigenvalues -- 0.70008 0.70289 0.70502 0.70575 0.70926 Alpha virt. eigenvalues -- 0.71136 0.71483 0.71590 0.71759 0.71915 Alpha virt. eigenvalues -- 0.72210 0.72432 0.72681 0.72895 0.73160 Alpha virt. eigenvalues -- 0.73319 0.73583 0.73949 0.74393 0.74611 Alpha virt. eigenvalues -- 0.74986 0.75122 0.75308 0.75645 0.75725 Alpha virt. eigenvalues -- 0.76386 0.76624 0.76936 0.77326 0.77830 Alpha virt. eigenvalues -- 0.78020 0.78120 0.78539 0.79190 0.79544 Alpha virt. eigenvalues -- 0.79767 0.80145 0.80713 0.81066 0.81417 Alpha virt. eigenvalues -- 0.81987 0.82539 0.82972 0.83343 0.83844 Alpha virt. eigenvalues -- 0.84478 0.84920 0.85011 0.85567 0.85727 Alpha virt. eigenvalues -- 0.86136 0.86463 0.86763 0.87337 0.87751 Alpha virt. eigenvalues -- 0.88475 0.88666 0.89284 0.89930 0.90257 Alpha virt. eigenvalues -- 0.90593 0.90946 0.91420 0.91657 0.92214 Alpha virt. eigenvalues -- 0.92674 0.93533 0.93778 0.94173 0.94792 Alpha virt. eigenvalues -- 0.95225 0.95968 0.96762 0.96874 0.98193 Alpha virt. eigenvalues -- 0.98453 0.99057 0.99746 0.99786 1.00418 Alpha virt. eigenvalues -- 1.00807 1.01141 1.01721 1.02386 1.02711 Alpha virt. eigenvalues -- 1.02976 1.03989 1.04258 1.04437 1.04822 Alpha virt. eigenvalues -- 1.05020 1.05126 1.05377 1.05649 1.05921 Alpha virt. eigenvalues -- 1.06324 1.06656 1.06938 1.07493 1.08135 Alpha virt. eigenvalues -- 1.08481 1.08696 1.09280 1.09984 1.10889 Alpha virt. eigenvalues -- 1.11246 1.11701 1.12013 1.12860 1.13047 Alpha virt. eigenvalues -- 1.13704 1.14451 1.14764 1.15065 1.16190 Alpha virt. eigenvalues -- 1.16504 1.17405 1.17756 1.18039 1.18229 Alpha virt. eigenvalues -- 1.18628 1.18975 1.19721 1.19936 1.20714 Alpha virt. eigenvalues -- 1.21234 1.21564 1.22115 1.22304 1.23235 Alpha virt. eigenvalues -- 1.23570 1.24000 1.24413 1.25118 1.25712 Alpha virt. eigenvalues -- 1.26578 1.26916 1.27830 1.28388 1.28742 Alpha virt. eigenvalues -- 1.29216 1.30009 1.30580 1.31055 1.31446 Alpha virt. eigenvalues -- 1.32342 1.32850 1.33256 1.33808 1.34692 Alpha virt. eigenvalues -- 1.35040 1.35439 1.35619 1.37219 1.37315 Alpha virt. eigenvalues -- 1.38406 1.40116 1.40382 1.41740 1.42111 Alpha virt. eigenvalues -- 1.42704 1.43956 1.44732 1.45632 1.46132 Alpha virt. eigenvalues -- 1.46876 1.47069 1.47875 1.48141 1.48461 Alpha virt. eigenvalues -- 1.49005 1.49686 1.50860 1.50938 1.51603 Alpha virt. eigenvalues -- 1.52081 1.52240 1.52789 1.53492 1.53533 Alpha virt. eigenvalues -- 1.53657 1.53904 1.54234 1.54558 1.54945 Alpha virt. eigenvalues -- 1.55437 1.55668 1.55787 1.56214 1.56564 Alpha virt. eigenvalues -- 1.56811 1.57166 1.57240 1.57663 1.58010 Alpha virt. eigenvalues -- 1.58173 1.58357 1.58711 1.58827 1.59107 Alpha virt. eigenvalues -- 1.59229 1.59955 1.60144 1.60391 1.60685 Alpha virt. eigenvalues -- 1.61016 1.61110 1.61333 1.61502 1.61730 Alpha virt. eigenvalues -- 1.62039 1.62248 1.62458 1.62779 1.63435 Alpha virt. eigenvalues -- 1.63612 1.64277 1.64519 1.64939 1.65459 Alpha virt. eigenvalues -- 1.65658 1.65723 1.66497 1.66776 1.67129 Alpha virt. eigenvalues -- 1.67645 1.67838 1.68324 1.68683 1.69447 Alpha virt. eigenvalues -- 1.69708 1.70066 1.70647 1.70989 1.71228 Alpha virt. eigenvalues -- 1.71452 1.71860 1.72348 1.72529 1.72812 Alpha virt. eigenvalues -- 1.73156 1.73673 1.73904 1.74386 1.74591 Alpha virt. eigenvalues -- 1.75066 1.75214 1.75577 1.75985 1.76659 Alpha virt. eigenvalues -- 1.77103 1.77370 1.77722 1.78136 1.78488 Alpha virt. eigenvalues -- 1.79305 1.79702 1.79956 1.80071 1.80829 Alpha virt. eigenvalues -- 1.80971 1.81182 1.81322 1.81924 1.82131 Alpha virt. eigenvalues -- 1.82341 1.82583 1.83178 1.83411 1.83719 Alpha virt. eigenvalues -- 1.84047 1.84458 1.84890 1.85295 1.85682 Alpha virt. eigenvalues -- 1.85913 1.86086 1.86390 1.86947 1.87324 Alpha virt. eigenvalues -- 1.87583 1.88214 1.88567 1.89156 1.89589 Alpha virt. eigenvalues -- 1.90044 1.90237 1.90908 1.91126 1.91526 Alpha virt. eigenvalues -- 1.91595 1.92624 1.92934 1.93587 1.93940 Alpha virt. eigenvalues -- 1.94361 1.94730 1.95155 1.95816 1.96207 Alpha virt. eigenvalues -- 1.96474 1.96966 1.97209 1.97534 1.98169 Alpha virt. eigenvalues -- 1.98403 1.98903 1.99015 1.99378 1.99908 Alpha virt. eigenvalues -- 2.00158 2.00506 2.01223 2.01728 2.01757 Alpha virt. eigenvalues -- 2.02628 2.02895 2.03150 2.03510 2.03734 Alpha virt. eigenvalues -- 2.04041 2.04113 2.04849 2.05266 2.05476 Alpha virt. eigenvalues -- 2.05836 2.06259 2.06631 2.07385 2.07805 Alpha virt. eigenvalues -- 2.08346 2.08511 2.09661 2.09877 2.10379 Alpha virt. eigenvalues -- 2.10924 2.11061 2.12116 2.13238 2.13292 Alpha virt. eigenvalues -- 2.13854 2.15365 2.15866 2.16108 2.16638 Alpha virt. eigenvalues -- 2.17037 2.17864 2.18358 2.18987 2.19190 Alpha virt. eigenvalues -- 2.19867 2.20138 2.20614 2.21145 2.21468 Alpha virt. eigenvalues -- 2.21558 2.21965 2.23203 2.23700 2.24549 Alpha virt. eigenvalues -- 2.24721 2.25221 2.26543 2.26986 2.28018 Alpha virt. eigenvalues -- 2.28433 2.29253 2.29527 2.30332 2.30680 Alpha virt. eigenvalues -- 2.31287 2.31621 2.32147 2.32539 2.33023 Alpha virt. eigenvalues -- 2.33439 2.34059 2.34513 2.34884 2.35352 Alpha virt. eigenvalues -- 2.36070 2.36466 2.37018 2.37383 2.38104 Alpha virt. eigenvalues -- 2.39210 2.39606 2.40137 2.40366 2.40764 Alpha virt. eigenvalues -- 2.41131 2.41936 2.42381 2.42585 2.43633 Alpha virt. eigenvalues -- 2.43999 2.45162 2.45231 2.45887 2.46402 Alpha virt. eigenvalues -- 2.46834 2.47274 2.47498 2.48140 2.48334 Alpha virt. eigenvalues -- 2.48664 2.48931 2.49674 2.49989 2.50300 Alpha virt. eigenvalues -- 2.50974 2.51610 2.52030 2.52873 2.53239 Alpha virt. eigenvalues -- 2.54104 2.54492 2.54697 2.56155 2.56192 Alpha virt. eigenvalues -- 2.56681 2.57275 2.57828 2.58329 2.59014 Alpha virt. eigenvalues -- 2.59348 2.60039 2.60275 2.60815 2.60979 Alpha virt. eigenvalues -- 2.61624 2.61699 2.61929 2.62205 2.62300 Alpha virt. eigenvalues -- 2.63369 2.64000 2.64177 2.64600 2.64888 Alpha virt. eigenvalues -- 2.65141 2.65549 2.65790 2.66291 2.67352 Alpha virt. eigenvalues -- 2.67531 2.67854 2.67987 2.68371 2.69054 Alpha virt. eigenvalues -- 2.69433 2.69842 2.69920 2.70119 2.70582 Alpha virt. eigenvalues -- 2.70914 2.71049 2.71670 2.72268 2.72568 Alpha virt. eigenvalues -- 2.72903 2.73581 2.73768 2.74162 2.74789 Alpha virt. eigenvalues -- 2.75245 2.75312 2.76113 2.76393 2.76692 Alpha virt. eigenvalues -- 2.77772 2.78069 2.78412 2.78506 2.79073 Alpha virt. eigenvalues -- 2.79375 2.79475 2.80136 2.80499 2.80768 Alpha virt. eigenvalues -- 2.81088 2.81295 2.82056 2.82214 2.82766 Alpha virt. eigenvalues -- 2.82966 2.83898 2.84445 2.84902 2.85297 Alpha virt. eigenvalues -- 2.85558 2.86132 2.86822 2.87040 2.87127 Alpha virt. eigenvalues -- 2.87719 2.88215 2.88811 2.88966 2.89525 Alpha virt. eigenvalues -- 2.89862 2.90263 2.90335 2.90756 2.91565 Alpha virt. eigenvalues -- 2.92225 2.92486 2.92754 2.92944 2.93626 Alpha virt. eigenvalues -- 2.94097 2.94644 2.95110 2.96190 2.96818 Alpha virt. eigenvalues -- 2.97108 2.97866 2.97897 2.98541 2.99504 Alpha virt. eigenvalues -- 3.00244 3.00730 3.00954 3.02072 3.02267 Alpha virt. eigenvalues -- 3.02648 3.02974 3.04149 3.04860 3.06339 Alpha virt. eigenvalues -- 3.06771 3.07238 3.08086 3.08780 3.09571 Alpha virt. eigenvalues -- 3.09731 3.11143 3.12139 3.13177 3.13924 Alpha virt. eigenvalues -- 3.15042 3.15594 3.16226 3.17544 3.18172 Alpha virt. eigenvalues -- 3.18412 3.19320 3.19798 3.20061 3.20873 Alpha virt. eigenvalues -- 3.21459 3.21952 3.22726 3.24504 3.25553 Alpha virt. eigenvalues -- 3.27832 3.28090 3.28599 3.29896 3.30692 Alpha virt. eigenvalues -- 3.30858 3.31842 3.32809 3.33826 3.34323 Alpha virt. eigenvalues -- 3.35078 3.35380 3.36435 3.36913 3.37292 Alpha virt. eigenvalues -- 3.38527 3.39915 3.41292 3.43206 3.44509 Alpha virt. eigenvalues -- 3.45791 3.46393 3.46502 3.48038 3.49378 Alpha virt. eigenvalues -- 3.51651 3.51791 3.54146 3.54593 3.58933 Alpha virt. eigenvalues -- 3.59857 3.60348 3.62681 3.63301 3.63940 Alpha virt. eigenvalues -- 3.65387 3.66797 3.68086 3.70417 3.72720 Alpha virt. eigenvalues -- 3.74608 3.75018 3.77696 3.78573 3.80013 Alpha virt. eigenvalues -- 3.80555 3.83323 3.86063 3.86804 3.87411 Alpha virt. eigenvalues -- 3.87871 3.88619 3.89247 3.89445 3.89705 Alpha virt. eigenvalues -- 3.90115 3.90276 3.90837 3.91634 3.91928 Alpha virt. eigenvalues -- 3.92140 3.92368 3.92797 3.94565 3.95497 Alpha virt. eigenvalues -- 3.96369 3.96897 3.98844 4.00293 4.01035 Alpha virt. eigenvalues -- 4.02367 4.09663 4.11221 4.13313 4.13332 Alpha virt. eigenvalues -- 4.14490 4.18304 4.19530 4.20283 4.22507 Alpha virt. eigenvalues -- 4.22728 4.23243 4.24582 4.27563 4.29761 Alpha virt. eigenvalues -- 4.34335 4.35683 4.36687 4.36975 4.39175 Alpha virt. eigenvalues -- 4.39610 4.40756 4.43486 4.45980 4.48609 Alpha virt. eigenvalues -- 4.53406 4.54642 4.56161 4.57037 4.58243 Alpha virt. eigenvalues -- 4.92042 4.92918 4.93172 5.04195 5.09505 Alpha virt. eigenvalues -- 5.14161 5.16200 5.17703 5.24733 5.35994 Alpha virt. eigenvalues -- 5.39907 5.49186 5.50409 5.58130 5.62186 Alpha virt. eigenvalues -- 5.74567 5.76849 5.78609 6.15176 7.64759 Alpha virt. eigenvalues -- 7.71643 7.82816 9.66595 23.65392 23.66633 Alpha virt. eigenvalues -- 23.69561 23.72955 23.91402 23.91501 23.93347 Alpha virt. eigenvalues -- 23.93785 23.94152 24.01249 24.01637 24.02694 Alpha virt. eigenvalues -- 24.03014 24.03437 24.03764 24.04979 24.05788 Alpha virt. eigenvalues -- 24.05877 24.06113 24.07807 24.08041 24.08316 Alpha virt. eigenvalues -- 24.08719 24.09197 24.09689 24.10320 24.12235 Alpha virt. eigenvalues -- 24.13553 24.14958 24.15395 24.17300 24.19843 Alpha virt. eigenvalues -- 24.22879 24.23205 24.23279 24.31799 24.32641 Alpha virt. eigenvalues -- 24.32908 25.66770 25.75320 25.76968 31.04773 Alpha virt. eigenvalues -- 31.09766 31.13957 35.73866 35.76589 49.93088 Alpha virt. eigenvalues -- 50.13246 50.16031 134.43717 215.68878 713.82035 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Mn 1.502457 2 Cl -0.972847 3 O -0.588475 4 O -0.586461 5 N -0.586416 6 N -0.605159 7 C 0.306414 8 C -0.058901 9 C -0.086458 10 H 0.135826 11 C -0.136983 12 C -0.062145 13 H 0.129496 14 C -0.212517 15 C 0.271489 16 H 0.160685 17 C 0.029020 18 H 0.196464 19 C -0.252353 20 H 0.151365 21 H 0.147254 22 C -0.237418 23 H 0.133171 24 H 0.141046 25 C -0.236090 26 H 0.141720 27 H 0.132790 28 C -0.271442 29 H 0.155453 30 H 0.150488 31 C -0.026828 32 H 0.183026 33 C 0.302323 34 H 0.168032 35 C -0.180315 36 C -0.067634 37 H 0.129968 38 C -0.121040 39 C -0.089962 40 H 0.137292 41 C -0.034971 42 C 0.285600 43 O -0.439860 44 H 0.124671 45 H 0.125306 46 C 0.007608 47 C -0.167464 48 H 0.177734 49 H 0.187112 50 C -0.257843 51 H 0.133095 52 H 0.151260 53 H 0.146979 54 C -0.069500 55 C -0.122924 56 C -0.084315 57 C -0.122904 58 H 0.159559 59 C -0.106482 60 H 0.145771 61 C -0.091356 62 H 0.143611 63 H 0.136497 64 H 0.141531 65 C -0.244017 66 C -0.242347 67 C -0.296770 68 H 0.126405 69 H 0.137074 70 H 0.125082 71 C -0.289881 72 H 0.148663 73 H 0.115421 74 H 0.112971 75 C -0.302529 76 H 0.116812 77 H 0.150948 78 H 0.117625 79 C -0.279436 80 H 0.137522 81 H 0.115733 82 H 0.118843 83 C -0.317861 84 H 0.126560 85 H 0.129694 86 H 0.130114 87 C -0.314538 88 H 0.129052 89 H 0.126130 90 H 0.127683 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.502457 2 Cl -0.972847 3 O -0.588475 4 O -0.586461 5 N -0.586416 6 N -0.605159 7 C 0.306414 8 C -0.058901 9 C 0.049368 11 C -0.011677 12 C 0.067351 14 C -0.212517 15 C 0.432174 17 C 0.225484 19 C 0.046266 22 C 0.036799 25 C 0.038421 28 C 0.034499 31 C 0.156198 33 C 0.470354 35 C -0.180315 36 C 0.062334 38 C 0.003631 39 C 0.047330 41 C -0.034971 42 C 0.285600 43 O -0.439860 46 C 0.185342 47 C 0.019647 50 C 0.173490 54 C -0.069500 55 C 0.036636 56 C 0.061455 57 C 0.020708 59 C 0.030015 61 C 0.050175 65 C -0.244017 66 C -0.242347 67 C 0.091790 71 C 0.087174 75 C 0.082856 79 C 0.092663 83 C 0.068507 87 C 0.068326 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mn 1.103566 2 Cl -0.964597 3 O -0.692329 4 O -0.629968 5 N -0.829797 6 N -0.555927 7 C 0.059123 8 C -0.233840 9 C -0.680597 10 H 1.066660 11 C -0.739655 12 C -0.818307 13 H 0.829497 14 C -0.235588 15 C -0.137549 16 H 0.861481 17 C -0.159557 18 H 0.391666 19 C -0.964306 20 H 0.626388 21 H 0.343763 22 C -1.559839 23 H 0.354030 24 H 1.083075 25 C -1.424997 26 H 1.011778 27 H 0.324330 28 C -0.760876 29 H 0.442932 30 H 0.365916 31 C -0.128666 32 H 0.365550 33 C -0.180402 34 H 0.747689 35 C -0.189258 36 C -0.726695 37 H 0.726200 38 C -0.709263 39 C -0.665052 40 H 0.999281 41 C -0.037356 42 C -0.002984 43 O -0.184930 44 H 1.156533 45 H 1.316447 46 C -0.267461 47 C -0.292925 48 H 0.292171 49 H 0.357203 50 C -1.467187 51 H 0.431218 52 H 0.798328 53 H 0.291824 54 C -0.272282 55 C -0.375568 56 C -0.597620 57 C -0.541194 58 H 0.117916 59 C -0.648756 60 H 0.421566 61 C -0.713382 62 H 0.659681 63 H 1.003208 64 H 1.133474 65 C -0.189581 66 C -0.164695 67 C -0.945372 68 H 0.706848 69 H -0.153845 70 H 0.491044 71 C -0.724199 72 H -0.160582 73 H 0.633883 74 H 0.428707 75 C -0.503076 76 H 0.419051 77 H -0.216979 78 H 0.568427 79 C -0.930647 80 H -0.264746 81 H 0.713612 82 H 0.545843 83 C -1.951612 84 H 0.595687 85 H 0.473031 86 H 0.632018 87 C -2.061635 88 H 0.546809 89 H 0.744262 90 H 0.473967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mn 1.103566 2 Cl -0.964597 3 O -0.692329 4 O -0.629968 5 N -0.829797 6 N -0.555927 7 C 0.059123 8 C -0.233840 9 C 0.386063 10 H 0.000000 11 C 0.576792 12 C 0.011190 13 H 0.000000 14 C -0.235588 15 C 0.723932 16 H 0.000000 17 C 0.232109 18 H 0.000000 19 C 0.005844 20 H 0.000000 21 H 0.000000 22 C -0.122734 23 H 0.000000 24 H 0.000000 25 C -0.088889 26 H 0.000000 27 H 0.000000 28 C 0.047973 29 H 0.000000 30 H 0.000000 31 C 0.236884 32 H 0.000000 33 C 0.567287 34 H 0.000000 35 C -0.189258 36 C -0.000495 37 H 0.000000 38 C 0.447270 39 C 0.334228 40 H 0.000000 41 C -0.037356 42 C -0.002984 43 O -0.184930 44 H 0.000000 45 H 0.000000 46 C 0.024710 47 C 0.064278 48 H 0.000000 49 H 0.000000 50 C 0.054182 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.272282 55 C -0.257652 56 C -0.176054 57 C 0.118487 58 H 0.000000 59 C 0.354452 60 H 0.000000 61 C 0.420093 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 C -0.189581 66 C -0.164695 67 C 0.098675 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 C 0.177809 72 H 0.000000 73 H 0.000000 74 H 0.000000 75 C 0.267423 76 H 0.000000 77 H 0.000000 78 H 0.000000 79 C 0.064062 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 C -0.250876 84 H 0.000000 85 H 0.000000 86 H 0.000000 87 C -0.296599 88 H 0.000000 89 H 0.000000 90 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21744.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5043 Y= 4.2308 Z= 18.7409 Tot= 21.0106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -223.8651 YY= -225.7530 ZZ= -332.9893 XY= 1.7981 XZ= 14.4902 YZ= 8.3176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.0040 YY= 35.1161 ZZ= -72.1201 XY= 1.7981 XZ= 14.4902 YZ= 8.3176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -99.5207 YYY= 150.5268 ZZZ= 300.1929 XYY= -18.7574 XXY= 40.3792 XXZ= 32.1944 XZZ= -37.6532 YZZ= -36.1941 YYZ= 1.7324 XYZ= -0.9358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12051.2986 YYYY= -10337.7593 ZZZZ= -5788.3683 XXXY= 135.6505 XXXZ= 252.7746 YYYX= 109.3091 YYYZ= -22.3085 ZZZX= 200.7980 ZZZY= 189.9604 XXYY= -3784.7086 XXZZ= -3204.8996 YYZZ= -2721.9596 XXYZ= 67.4576 YYXZ= 39.7347 ZZXY= -43.9032 N-N= 7.069902031917D+03 E-N=-2.209492562937D+04 KE= 3.374728129530D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 675.087 35.957 597.051 22.508 -6.744 484.019 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. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000019255 0.000022495 -0.000015755 2 17 0.000028089 0.000029634 -0.000004159 3 8 0.000008207 -0.000025294 0.000046292 4 8 -0.000112681 0.000013828 -0.000069236 5 7 -0.000074322 -0.000051757 -0.000023428 6 7 -0.000111946 -0.000044912 0.000030677 7 6 0.000075737 -0.000055993 0.000011093 8 6 -0.000076156 -0.000023016 -0.000029075 9 6 0.000078501 0.000082221 0.000027577 10 1 -0.000060901 0.000145102 -0.000004212 11 6 -0.000087903 -0.000044876 -0.000027726 12 6 0.000144679 -0.000062337 0.000045451 13 1 0.000014335 -0.000086492 0.000005685 14 6 -0.000002118 -0.000086480 -0.000006440 15 6 0.000049256 -0.000010534 0.000009544 16 1 -0.000005170 -0.000016089 0.000014699 17 6 -0.000061901 -0.000030177 0.000025040 18 1 -0.000005697 -0.000002521 -0.000005411 19 6 -0.000029037 0.000016304 -0.000022932 20 1 -0.000014394 0.000006857 -0.000006664 21 1 0.000000257 0.000002881 0.000057182 22 6 0.000018997 -0.000014611 0.000019673 23 1 0.000005228 -0.000001195 -0.000051203 24 1 0.000015134 0.000088671 0.000015838 25 6 0.000035326 0.000048965 -0.000011676 26 1 0.000015977 0.000014624 -0.000002804 27 1 -0.000015342 0.000007336 0.000057282 28 6 0.000023640 -0.000051012 0.000017794 29 1 -0.000017297 -0.000016934 0.000003064 30 1 0.000005419 -0.000014572 -0.000067280 31 6 0.000003383 -0.000017195 0.000002774 32 1 0.000003587 -0.000011278 -0.000010744 33 6 0.000060000 0.000019902 0.000011578 34 1 0.000065179 0.000020522 0.000017432 35 6 0.000049680 -0.000132106 0.000006065 36 6 -0.000040979 -0.000194621 -0.000033672 37 1 0.000073612 -0.000095006 0.000014040 38 6 0.000079631 0.000071187 0.000037872 39 6 -0.000087141 0.000069045 -0.000014128 40 1 0.000040638 0.000155739 0.000045611 41 6 -0.000063442 0.000187690 0.000033593 42 6 -0.000051408 0.000002395 -0.000028442 43 8 -0.000024319 0.000004404 -0.000056295 44 1 0.000028551 0.000008866 0.000006253 45 1 0.000033693 0.000008410 0.000015003 46 6 -0.000328859 -0.000003044 -0.000053956 47 6 0.000009337 0.000094429 0.000004559 48 1 -0.000030381 -0.000074058 -0.000038873 49 1 0.000047674 -0.000023416 0.000009117 50 6 0.000086657 0.000086096 0.000104457 51 1 0.000063273 -0.000057879 -0.000014445 52 1 -0.000012376 0.000074225 -0.000039932 53 1 -0.000148967 -0.000083302 0.000010339 54 6 -0.000459887 -0.000140693 -0.000142229 55 6 -0.000566072 0.000158679 -0.000097011 56 6 -0.000346764 0.000409977 -0.000035198 57 6 0.000210442 -0.000469447 -0.000002828 58 1 -0.000391880 -0.000271257 -0.000084691 59 6 0.000425152 -0.000133870 0.000032288 60 1 -0.000092398 0.000207654 -0.000007496 61 6 0.000277139 0.000325018 0.000043437 62 1 0.000074729 -0.000243983 0.000019890 63 1 0.000416476 0.000320392 0.000107407 64 1 0.000613976 -0.000113944 0.000116606 65 6 -0.000060501 0.000111270 0.000085983 66 6 0.000062258 -0.000033445 -0.000009745 67 6 -0.000058261 0.000013111 0.000093906 68 1 0.000063794 -0.000103949 -0.000000891 69 1 0.000005248 0.000046340 0.000042060 70 1 0.000003548 -0.000021029 0.000086116 71 6 -0.000071436 -0.000026486 0.000075538 72 1 0.000049729 0.000227965 0.000114347 73 1 0.000188052 -0.000277121 -0.000006795 74 1 -0.000041248 0.000101689 -0.000420838 75 6 -0.000059252 -0.000003444 0.000023781 76 1 0.000002814 -0.000017197 -0.000281343 77 1 0.000158396 -0.000108171 0.000043288 78 1 -0.000010399 0.000182888 0.000037684 79 6 -0.000072072 0.000020942 0.000040544 80 1 0.000144459 -0.000136342 0.000051732 81 1 -0.000105245 -0.000024435 0.000124215 82 1 -0.000021520 0.000130648 0.000007821 83 6 0.000003194 0.000267998 0.000157011 84 1 -0.000305462 -0.000150410 0.000313471 85 1 -0.000070427 0.000141263 -0.000484871 86 1 0.000460383 -0.000511353 -0.000032491 87 6 -0.000015952 0.000070358 0.000015769 88 1 -0.000022331 0.000123320 -0.000004841 89 1 -0.000091122 -0.000023916 0.000090245 90 1 -0.000017757 -0.000000140 -0.000178970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613976 RMS 0.000135933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14726 0.00004 0.00009 0.00022 0.00042 Eigenvalues --- 0.00050 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00111 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00200 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00304 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00461 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01250 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01449 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02483 0.02850 0.02981 Eigenvalues --- 0.03063 0.03280 0.03375 0.03574 0.03666 Eigenvalues --- 0.03697 0.03795 0.04217 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.05000 Eigenvalues --- 0.05073 0.05220 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05527 0.05550 0.05566 0.05584 Eigenvalues --- 0.05705 0.05752 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06516 Eigenvalues --- 0.06700 0.06736 0.06773 0.06850 0.07099 Eigenvalues --- 0.07143 0.07180 0.07266 0.07291 0.07512 Eigenvalues --- 0.07738 0.08046 0.08214 0.08298 0.08528 Eigenvalues --- 0.08761 0.09040 0.09673 0.09776 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10628 0.10728 Eigenvalues --- 0.10772 0.10828 0.10870 0.11004 0.11044 Eigenvalues --- 0.11083 0.11138 0.11231 0.11475 0.11528 Eigenvalues --- 0.11857 0.12192 0.12344 0.12495 0.12607 Eigenvalues --- 0.12683 0.12772 0.13497 0.14337 0.14622 Eigenvalues --- 0.15220 0.15325 0.16065 0.16307 0.16939 Eigenvalues --- 0.17178 0.17569 0.18132 0.18226 0.18266 Eigenvalues --- 0.18409 0.18503 0.18551 0.19599 0.19661 Eigenvalues --- 0.19988 0.20259 0.20363 0.20746 0.21503 Eigenvalues --- 0.21700 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24447 0.24827 0.25018 0.25386 Eigenvalues --- 0.26882 0.26961 0.28746 0.29009 0.30497 Eigenvalues --- 0.30568 0.31143 0.31617 0.33637 0.36689 Eigenvalues --- 0.37769 0.39859 0.41035 0.41628 0.42268 Eigenvalues --- 0.42460 0.42580 0.44107 0.45579 0.47014 Eigenvalues --- 0.47838 0.49394 0.49531 0.52720 0.52762 Eigenvalues --- 0.54344 0.59110 0.60988 0.61833 0.62525 Eigenvalues --- 0.63610 0.65551 0.66754 0.67704 0.67961 Eigenvalues --- 0.68183 0.68544 0.69406 0.71168 0.71318 Eigenvalues --- 0.71741 0.72095 0.72741 0.75059 0.75952 Eigenvalues --- 0.76220 0.76845 0.78425 0.79431 0.80458 Eigenvalues --- 0.80911 0.81335 0.81440 0.81539 0.81672 Eigenvalues --- 0.82359 0.83090 0.83132 0.83405 0.83974 Eigenvalues --- 0.84511 0.85114 0.85907 0.86192 0.87435 Eigenvalues --- 0.87504 0.87768 0.87858 0.88403 0.88786 Eigenvalues --- 0.89319 0.91969 0.93904 0.94680 0.96014 Eigenvalues --- 0.99166 0.99390 0.99907 1.02299 1.06354 Eigenvalues --- 1.07230 1.09575 1.09798 1.09913 1.12192 Eigenvalues --- 1.16159 1.22832 1.23254 1.28563 1.29721 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49971 -0.46855 0.45955 -0.31672 0.22975 X43 Z46 Z4 Y4 Z48 1 -0.16984 -0.16526 0.12739 -0.11832 0.10714 RFO step: Lambda0=5.754401219D-09 Lambda=-5.12076708D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 TrRot= 0.000439 0.000291 -0.000392 -0.234602 -0.000180 0.234536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72332 0.00002 0.00000 0.00080 0.00129 0.72461 Y1 1.16953 0.00002 0.00000 -0.00550 -0.00525 1.16428 Z1 0.15684 -0.00002 0.00000 0.00333 0.00302 0.15986 X2 0.95071 0.00003 0.00000 0.02079 0.02255 0.97326 Y2 1.64229 0.00003 0.00000 0.01153 0.01147 1.65375 Z2 -6.91493 0.00000 0.00000 0.00548 0.00519 -6.90974 X3 3.73610 0.00001 0.00000 0.00209 0.00257 3.73868 Y3 -0.45979 -0.00003 0.00000 -0.00061 -0.00058 -0.46037 Z3 -0.44569 0.00005 0.00000 0.00064 0.00092 -0.44477 X4 -0.90382 -0.00011 0.00000 0.00331 0.00367 -0.90015 Y4 -1.99152 0.00001 0.00000 -0.00674 -0.00640 -1.99793 Z4 -0.30458 -0.00007 0.00000 0.00200 0.00154 -0.30305 X5 2.37802 -0.00007 0.00000 -0.00263 -0.00181 2.37621 Y5 4.44319 -0.00005 0.00000 -0.00182 -0.00170 4.44149 Z5 -0.48299 -0.00002 0.00000 0.01194 0.01178 -0.47121 X6 -2.23940 -0.00011 0.00000 0.00109 0.00188 -2.23752 Y6 3.00700 -0.00004 0.00000 -0.00959 -0.00919 2.99782 Z6 -0.88892 0.00003 0.00000 -0.00271 -0.00362 -0.89253 X7 5.98495 0.00008 0.00000 0.00339 0.00380 5.98875 Y7 0.35288 -0.00006 0.00000 0.00029 0.00019 0.35307 Z7 0.29546 0.00001 0.00000 -0.00425 -0.00361 0.29185 X8 7.92875 -0.00008 0.00000 0.00711 0.00732 7.93607 Y8 -1.44771 -0.00002 0.00000 0.00142 0.00122 -1.44649 Z8 0.79970 -0.00003 0.00000 -0.01580 -0.01474 0.78496 X9 10.24664 0.00008 0.00000 0.00842 0.00854 10.25518 Y9 -0.53787 0.00008 0.00000 0.00190 0.00158 -0.53629 Z9 1.61217 0.00003 0.00000 -0.01986 -0.01843 1.59374 X10 11.73820 -0.00006 0.00000 0.01151 0.01147 11.74968 Y10 -1.86839 0.00015 0.00000 0.00295 0.00254 -1.86585 Z10 2.04404 0.00000 0.00000 -0.02832 -0.02658 2.01746 X11 10.78669 -0.00009 0.00000 0.00610 0.00634 10.79304 Y11 2.03721 -0.00004 0.00000 0.00148 0.00113 2.03834 Z11 1.88972 -0.00003 0.00000 -0.01348 -0.01207 1.87765 X12 8.95244 0.00014 0.00000 0.00236 0.00282 8.95527 Y12 3.77331 -0.00006 0.00000 0.00072 0.00047 3.77378 Z12 1.31438 0.00005 0.00000 -0.00305 -0.00203 1.31235 X13 9.32306 0.00001 0.00000 0.00049 0.00106 9.32412 Y13 5.78490 -0.00009 0.00000 0.00061 0.00035 5.78525 Z13 1.45404 0.00001 0.00000 0.00154 0.00254 1.45657 X14 6.54271 0.00000 0.00000 0.00108 0.00162 6.54432 Y14 2.95882 -0.00009 0.00000 0.00003 -0.00009 2.95873 Z14 0.54887 -0.00001 0.00000 0.00142 0.00205 0.55091 X15 4.73951 0.00005 0.00000 -0.00260 -0.00181 4.73770 Y15 4.86349 -0.00001 0.00000 -0.00027 -0.00030 4.86320 Z15 -0.15371 0.00001 0.00000 0.01022 0.01045 -0.14326 X16 5.48280 -0.00001 0.00000 -0.00508 -0.00411 5.47869 Y16 6.75848 -0.00002 0.00000 0.00134 0.00125 6.75973 Z16 -0.45326 0.00001 0.00000 0.01442 0.01470 -0.43856 X17 0.67243 -0.00006 0.00000 -0.00413 -0.00300 0.66942 Y17 6.38375 -0.00003 0.00000 -0.00065 -0.00046 6.38329 Z17 -1.50811 0.00003 0.00000 0.01626 0.01572 -1.49240 X18 0.61666 -0.00001 0.00000 0.00236 0.00382 0.62048 Y18 6.05249 0.00000 0.00000 0.00888 0.00898 6.06146 Z18 -3.55482 -0.00001 0.00000 0.01456 0.01402 -3.54080 X19 1.37127 -0.00003 0.00000 -0.01159 -0.01037 1.36090 Y19 9.12759 0.00002 0.00000 -0.00137 -0.00121 9.12638 Z19 -0.98747 -0.00002 0.00000 0.03122 0.03069 -0.95679 X20 3.18721 -0.00001 0.00000 -0.00968 -0.00828 3.17893 Y20 9.59684 0.00001 0.00000 0.00668 0.00668 9.60353 Z20 -1.84873 -0.00001 0.00000 0.03974 0.03950 -1.80923 X21 1.55437 0.00000 0.00000 -0.01931 -0.01844 1.53593 Y21 9.41387 0.00000 0.00000 -0.01064 -0.01040 9.40347 Z21 1.05643 0.00006 0.00000 0.03328 0.03276 1.08919 X22 -0.66795 0.00002 0.00000 -0.01116 -0.00965 -0.67760 Y22 10.87638 -0.00001 0.00000 -0.00047 -0.00022 10.87616 Z22 -2.06452 0.00002 0.00000 0.03190 0.03094 -2.03359 X23 -0.67208 0.00001 0.00000 -0.00284 -0.00098 -0.67305 Y23 10.71855 0.00000 0.00000 0.00945 0.00962 10.72817 Z23 -4.12989 -0.00005 0.00000 0.03102 0.03007 -4.09982 X24 -0.19912 0.00002 0.00000 -0.01707 -0.01551 -0.21463 Y24 12.83534 0.00009 0.00000 -0.00146 -0.00122 12.83412 Z24 -1.61360 0.00002 0.00000 0.04307 0.04210 -1.57150 X25 -3.28943 0.00004 0.00000 -0.01369 -0.01239 -3.30182 Y25 10.21837 0.00005 0.00000 -0.01089 -0.01042 10.20795 Z25 -1.05099 -0.00001 0.00000 0.01872 0.01733 -1.03367 X26 -4.71451 0.00002 0.00000 -0.01300 -0.01147 -4.72598 Y26 11.44622 0.00001 0.00000 -0.01046 -0.00993 11.43629 Z26 -1.90110 0.00000 0.00000 0.01819 0.01649 -1.88461 X27 -3.34307 -0.00002 0.00000 -0.02274 -0.02178 -3.36485 Y27 10.55906 0.00001 0.00000 -0.01964 -0.01909 10.53997 Z27 0.99149 0.00006 0.00000 0.02004 0.01862 1.01012 X28 -3.97375 0.00002 0.00000 -0.00553 -0.00432 -3.97807 Y28 7.45487 -0.00005 0.00000 -0.01052 -0.01003 7.44484 Z28 -1.56854 0.00002 0.00000 0.00454 0.00314 -1.56539 X29 -5.81131 -0.00002 0.00000 -0.00795 -0.00691 -5.81822 Y29 7.03730 -0.00002 0.00000 -0.01796 -0.01731 7.01999 Z29 -0.72368 0.00000 0.00000 -0.00428 -0.00598 -0.72966 X30 -4.12695 0.00001 0.00000 0.00320 0.00475 -4.12221 Y30 7.13115 -0.00001 0.00000 -0.00263 -0.00222 7.12893 Z30 -3.60935 -0.00007 0.00000 0.00252 0.00111 -3.60823 X31 -1.94268 0.00000 0.00000 -0.00575 -0.00485 -1.94752 Y31 5.73925 -0.00002 0.00000 -0.01015 -0.00975 5.72950 Z31 -0.47125 0.00000 0.00000 0.00557 0.00460 -0.46666 X32 -1.89132 0.00000 0.00000 -0.01316 -0.01260 -1.90392 Y32 5.99984 -0.00001 0.00000 -0.01635 -0.01586 5.98398 Z32 1.58784 -0.00001 0.00000 0.00658 0.00561 1.59345 X33 -4.36532 0.00006 0.00000 0.00516 0.00600 -4.35931 Y33 2.02632 0.00002 0.00000 -0.01160 -0.01109 2.01523 Z33 -1.54947 0.00001 0.00000 -0.01295 -0.01419 -1.56367 X34 -5.95081 0.00007 0.00000 0.00589 0.00688 -5.94393 Y34 3.28768 0.00002 0.00000 -0.01257 -0.01196 3.27572 Z34 -1.89841 0.00002 0.00000 -0.01924 -0.02081 -1.91922 X35 -4.86426 0.00005 0.00000 0.00822 0.00896 -4.85530 Y35 -0.59972 -0.00013 0.00000 -0.01203 -0.01150 -0.61122 Z35 -1.95439 0.00001 0.00000 -0.01292 -0.01414 -1.96853 X36 -7.25738 -0.00004 0.00000 0.01111 0.01198 -7.24540 Y36 -1.19678 -0.00019 0.00000 -0.01523 -0.01458 -1.21136 Z36 -2.93643 -0.00003 0.00000 -0.01839 -0.02000 -2.95643 X37 -8.60805 0.00007 0.00000 0.01266 0.01369 -8.59437 Y37 0.31152 -0.00010 0.00000 -0.01617 -0.01545 0.29607 Z37 -3.25594 0.00001 0.00000 -0.02824 -0.03015 -3.28609 X38 -7.85938 0.00008 0.00000 0.01152 0.01233 -7.84706 Y38 -3.65765 0.00007 0.00000 -0.01690 -0.01624 -3.67389 Z38 -3.47608 0.00004 0.00000 -0.00928 -0.01089 -3.48696 X39 -6.02609 -0.00009 0.00000 0.00911 0.00972 -6.01637 Y39 -5.52549 0.00007 0.00000 -0.01639 -0.01583 -5.54132 Z39 -3.11623 -0.00001 0.00000 0.00583 0.00461 -3.11162 X40 -6.52503 0.00004 0.00000 0.00929 0.00987 -6.51516 Y40 -7.43887 0.00016 0.00000 -0.01839 -0.01782 -7.45669 Z40 -3.63526 0.00005 0.00000 0.01401 0.01279 -3.62247 X41 -3.62408 -0.00006 0.00000 0.00657 0.00705 -3.61703 Y41 -5.05072 0.00019 0.00000 -0.01366 -0.01322 -5.06394 Z41 -2.17189 0.00003 0.00000 0.01039 0.00958 -2.16231 X42 -3.04889 -0.00005 0.00000 0.00610 0.00662 -3.04227 Y42 -2.51443 0.00000 0.00000 -0.01050 -0.01006 -2.52449 Z42 -1.44950 -0.00003 0.00000 -0.00065 -0.00146 -1.45097 X43 0.49807 -0.00002 0.00000 -0.00376 -0.00377 0.49430 Y43 1.39009 0.00000 0.00000 -0.00982 -0.00943 1.38066 Z43 3.11892 -0.00006 0.00000 0.00342 0.00306 3.12199 X44 -9.70204 0.00003 0.00000 0.01358 0.01448 -9.68756 Y44 -4.15600 0.00001 0.00000 -0.01928 -0.01852 -4.17453 Z44 -4.21232 0.00001 0.00000 -0.01267 -0.01458 -4.22690 X45 12.63981 0.00003 0.00000 0.00727 0.00745 12.64726 Y45 2.63351 0.00001 0.00000 0.00185 0.00141 2.63492 Z45 2.52000 0.00002 0.00000 -0.01710 -0.01540 2.50460 X46 -2.37078 -0.00033 0.00000 -0.02533 -0.02582 -2.39660 Y46 -2.28465 0.00000 0.00000 0.00399 0.00463 -2.28002 Z46 4.42781 -0.00005 0.00000 -0.00612 -0.00683 4.42098 X47 -0.25216 0.00001 0.00000 -0.01927 -0.01986 -0.27202 Y47 -1.10732 0.00009 0.00000 -0.00962 -0.00908 -1.11640 Z47 5.48319 0.00000 0.00000 -0.00224 -0.00263 5.48056 X48 -2.09803 -0.00003 0.00000 -0.03640 -0.03689 -2.13492 Y48 -4.17551 -0.00007 0.00000 0.00271 0.00330 -4.17221 Z48 3.70796 -0.00004 0.00000 -0.00714 -0.00773 3.70022 X49 1.46795 0.00005 0.00000 -0.02538 -0.02602 1.44194 Y49 -2.21841 -0.00002 0.00000 -0.01936 -0.01895 -2.23735 Z49 5.32800 0.00001 0.00000 -0.00207 -0.00212 5.32588 X50 -0.30948 0.00009 0.00000 -0.01267 -0.01355 -0.32303 Y50 0.59267 0.00009 0.00000 -0.01320 -0.01257 0.58010 Z50 7.75408 0.00010 0.00000 0.00088 0.00041 7.75449 X51 -2.07413 0.00006 0.00000 -0.01039 -0.01123 -2.08536 Y51 1.62979 -0.00006 0.00000 -0.01017 -0.00941 1.62038 Z51 7.94765 -0.00001 0.00000 0.00427 0.00345 7.95110 X52 -0.05954 -0.00001 0.00000 -0.01318 -0.01443 -0.07397 Y52 -0.57254 0.00007 0.00000 -0.01600 -0.01531 -0.58785 Z52 9.44296 -0.00004 0.00000 -0.00119 -0.00157 9.44139 X53 1.26006 -0.00015 0.00000 -0.01052 -0.01130 1.24876 Y53 1.92924 -0.00008 0.00000 -0.01611 -0.01558 1.91366 Z53 7.66880 0.00001 0.00000 0.00115 0.00089 7.66969 X54 -4.90033 -0.00046 0.00000 -0.01831 -0.01869 -4.91902 Y54 -1.33086 -0.00014 0.00000 0.02083 0.02162 -1.30925 Z54 4.19723 -0.00014 0.00000 -0.01023 -0.01142 4.18581 X55 -5.50811 -0.00057 0.00000 -0.00111 -0.00133 -5.50944 Y55 1.25880 0.00016 0.00000 0.02439 0.02522 1.28402 Z55 4.29862 -0.00010 0.00000 -0.00676 -0.00817 4.29045 X56 -6.82699 -0.00035 0.00000 -0.02787 -0.02825 -6.85524 Y56 -3.06285 0.00041 0.00000 0.03536 0.03626 -3.02659 Z56 3.58637 -0.00004 0.00000 -0.01761 -0.01908 3.56730 X57 -7.95856 0.00021 0.00000 0.00703 0.00694 -7.95162 Y57 2.06363 -0.00047 0.00000 0.04190 0.04288 2.10651 Z57 3.84265 0.00000 0.00000 -0.01204 -0.01391 3.82874 X58 -4.04147 -0.00039 0.00000 0.00633 0.00614 -4.03533 Y58 2.64353 -0.00027 0.00000 0.01353 0.01428 2.65781 Z58 4.64333 -0.00008 0.00000 0.00040 -0.00081 4.64253 X59 -9.27692 0.00043 0.00000 -0.02002 -0.02028 -9.29720 Y59 -2.25318 -0.00013 0.00000 0.05293 0.05397 -2.19921 Z59 3.16876 0.00003 0.00000 -0.02288 -0.02480 3.14396 X60 -6.36560 -0.00009 0.00000 -0.04140 -0.04189 -6.40749 Y60 -5.05390 0.00021 0.00000 0.03279 0.03364 -5.02026 Z60 3.43440 -0.00001 0.00000 -0.02067 -0.02197 3.41242 X61 -9.84711 0.00028 0.00000 -0.00237 -0.00248 -9.84959 Y61 0.31395 0.00033 0.00000 0.05627 0.05735 0.37130 Z61 3.29062 0.00004 0.00000 -0.02057 -0.02270 3.26792 X62 -8.39454 0.00007 0.00000 0.02064 0.02068 -8.37387 Y62 4.06420 -0.00024 0.00000 0.04435 0.04536 4.10956 Z62 3.89246 0.00002 0.00000 -0.00896 -0.01098 3.88148 X63 -10.73876 0.00042 0.00000 -0.02726 -0.02752 -10.76628 Y63 -3.61079 0.00032 0.00000 0.06420 0.06532 -3.54547 Z63 2.70539 0.00011 0.00000 -0.02923 -0.03135 2.67404 X64 -11.76032 0.00061 0.00000 0.00417 0.00417 -11.75615 Y64 0.95487 -0.00011 0.00000 0.07015 0.07135 1.02622 Z64 2.93047 0.00012 0.00000 -0.02478 -0.02727 2.90320 X65 -1.64832 -0.00006 0.00000 0.00610 0.00642 -1.64190 Y65 -7.17435 0.00011 0.00000 -0.01379 -0.01347 -7.18782 Z65 -2.03948 0.00009 0.00000 0.02458 0.02421 -2.01528 X66 7.49261 0.00006 0.00000 0.00916 0.00926 7.50187 Y66 -4.28262 -0.00003 0.00000 0.00253 0.00234 -4.28028 Z66 0.38733 -0.00001 0.00000 -0.02341 -0.02232 0.36501 X67 -0.94475 -0.00006 0.00000 0.00693 0.00672 -0.93803 Y67 -7.79008 0.00001 0.00000 0.00167 0.00205 -7.78803 Z67 0.70916 0.00009 0.00000 0.02832 0.02809 0.73725 X68 0.34094 0.00006 0.00000 0.00829 0.00797 0.34890 Y68 -9.40816 -0.00010 0.00000 0.00275 0.00306 -9.40510 Z68 0.75869 0.00000 0.00000 0.03633 0.03639 0.79508 X69 0.02040 0.00001 0.00000 0.00565 0.00540 0.02580 Y69 -6.20726 0.00005 0.00000 0.00686 0.00722 -6.20003 Z69 1.59361 0.00004 0.00000 0.02079 0.02066 1.61427 X70 -2.62677 0.00000 0.00000 0.00758 0.00715 -2.61962 Y70 -8.27767 -0.00002 0.00000 0.00537 0.00592 -8.27175 Z70 1.80943 0.00009 0.00000 0.03121 0.03070 1.84014 X71 0.72625 -0.00007 0.00000 0.00595 0.00657 0.73282 Y71 -6.35135 -0.00003 0.00000 -0.02241 -0.02232 -6.37367 Z71 -3.49954 0.00008 0.00000 0.01868 0.01868 -3.48086 X72 1.53661 0.00005 0.00000 0.00632 0.00691 1.54352 Y72 -4.64167 0.00023 0.00000 -0.01787 -0.01779 -4.65946 Z72 -2.69657 0.00011 0.00000 0.00968 0.00975 -2.68682 X73 2.15250 0.00019 0.00000 0.00584 0.00635 2.15885 Y73 -7.84441 -0.00028 0.00000 -0.02287 -0.02286 -7.86727 Z73 -3.41676 -0.00001 0.00000 0.02632 0.02663 -3.39012 X74 0.27064 -0.00004 0.00000 0.00551 0.00650 0.27714 Y74 -6.00685 0.00010 0.00000 -0.03268 -0.03263 -6.03948 Z74 -5.48639 -0.00042 0.00000 0.01625 0.01616 -5.47023 X75 5.20521 -0.00006 0.00000 0.01619 0.01595 5.22116 Y75 -5.20340 0.00000 0.00000 -0.00487 -0.00485 -5.20825 Z75 1.92913 0.00002 0.00000 -0.01794 -0.01720 1.91192 X76 5.53951 0.00000 0.00000 0.02415 0.02358 5.56309 Y76 -4.91709 -0.00002 0.00000 -0.01125 -0.01116 -4.92826 Z76 3.95216 -0.00028 0.00000 -0.01885 -0.01807 3.93409 X77 3.49094 0.00016 0.00000 0.01341 0.01333 3.50427 Y77 -4.20751 -0.00011 0.00000 -0.00488 -0.00477 -4.21228 Z77 1.38896 0.00004 0.00000 -0.00741 -0.00702 1.38194 X78 4.91282 -0.00001 0.00000 0.01632 0.01600 4.92882 Y78 -7.22574 0.00018 0.00000 -0.00369 -0.00366 -7.22940 Z78 1.60961 0.00004 0.00000 -0.02355 -0.02278 1.58684 X79 7.08098 -0.00007 0.00000 -0.00030 0.00026 7.08124 Y79 -4.73762 0.00002 0.00000 0.01077 0.01049 -4.72713 Z79 -2.45838 0.00004 0.00000 -0.02300 -0.02196 -2.48033 X80 5.49849 0.00014 0.00000 -0.00332 -0.00256 5.49593 Y80 -3.63242 -0.00014 0.00000 0.01114 0.01094 -3.62148 Z80 -3.17450 0.00005 0.00000 -0.01477 -0.01405 -3.18855 X81 8.78160 -0.00011 0.00000 -0.00429 -0.00352 8.77809 Y81 -4.21725 -0.00002 0.00000 0.01540 0.01496 -4.20229 Z81 -3.51446 0.00012 0.00000 -0.02664 -0.02533 -3.53979 X82 6.69036 -0.00002 0.00000 0.00012 0.00061 6.69097 Y82 -6.73758 0.00013 0.00000 0.01179 0.01151 -6.72607 Z82 -2.81058 0.00001 0.00000 -0.02778 -0.02673 -2.83731 X83 -2.61279 0.00000 0.00000 0.00578 0.00614 -2.60665 Y83 -9.62905 0.00027 0.00000 -0.02152 -0.02119 -9.65024 Z83 -3.25081 0.00016 0.00000 0.03955 0.03910 -3.21171 X84 -4.22169 -0.00031 0.00000 0.00404 0.00416 -4.21752 Y84 -10.42836 -0.00015 0.00000 -0.01367 -0.01319 -10.44154 Z84 -2.23101 0.00031 0.00000 0.04456 0.04386 -2.18715 X85 -3.15308 -0.00007 0.00000 0.00748 0.00820 -3.14487 Y85 -9.36027 0.00014 0.00000 -0.03319 -0.03291 -9.39318 Z85 -5.22597 -0.00048 0.00000 0.03660 0.03605 -5.18992 X86 -1.09534 0.00046 0.00000 0.00531 0.00557 -1.08978 Y86 -11.02673 -0.00051 0.00000 -0.02341 -0.02318 -11.04991 Z86 -3.20208 -0.00003 0.00000 0.04912 0.04900 -3.15309 X87 9.77661 -0.00002 0.00000 0.01387 0.01371 9.79032 Y87 -5.87567 0.00007 0.00000 0.00314 0.00283 -5.87285 Z87 1.20489 0.00002 0.00000 -0.03692 -0.03536 1.16953 X88 9.34504 -0.00002 0.00000 0.01495 0.01472 9.35976 Y88 -7.87033 0.00012 0.00000 0.00393 0.00363 -7.86670 Z88 0.88113 0.00000 0.00000 -0.04201 -0.04044 0.84069 X89 11.47566 -0.00009 0.00000 0.00938 0.00944 11.48510 Y89 -5.42613 -0.00002 0.00000 0.00882 0.00835 -5.41778 Z89 0.11699 0.00009 0.00000 -0.04118 -0.03934 0.07765 X90 10.20027 -0.00002 0.00000 0.02078 0.02029 10.22057 Y90 -5.64468 0.00000 0.00000 -0.00291 -0.00317 -5.64785 Z90 3.21581 -0.00018 0.00000 -0.03800 -0.03637 3.17945 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.071345 0.001800 NO RMS Displacement 0.018238 0.001200 NO Predicted change in Energy=-2.406417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.378255 0.618873 0.083854 2 17 0 0.513474 0.869621 -3.657651 3 8 0 1.979969 -0.229909 -0.231637 4 8 0 -0.468864 -1.061358 -0.158216 5 7 0 1.239989 2.358642 -0.253114 6 7 0 -1.195485 1.576230 -0.477743 7 6 0 3.166889 0.210240 0.158839 8 6 0 4.203938 -0.733809 0.423648 9 6 0 5.426958 -0.242104 0.852235 10 1 0 6.222619 -0.939297 1.079355 11 6 0 5.701349 1.122753 0.999512 12 6 0 4.722574 2.033204 0.696673 13 1 0 4.909834 3.099214 0.770639 14 6 0 3.450556 1.591550 0.292942 15 6 0 2.487708 2.591394 -0.078294 16 1 0 2.872676 3.597462 -0.236470 17 6 0 0.330084 3.378200 -0.797366 18 1 0 0.307037 3.205040 -1.880944 19 6 0 0.684916 4.833123 -0.516997 20 1 0 1.645763 5.091563 -0.967304 21 1 0 0.774855 4.983102 0.565456 22 6 0 -0.399731 5.749714 -1.090684 23 1 0 -0.395133 5.668723 -2.183887 24 1 0 -0.162711 6.788192 -0.848370 25 6 0 -1.786560 5.387237 -0.562707 26 1 0 -2.544277 6.030581 -1.015718 27 1 0 -1.822803 5.565351 0.518328 28 6 0 -2.133262 3.921783 -0.840984 29 1 0 -3.106004 3.690912 -0.399601 30 1 0 -2.206704 3.751388 -1.921701 31 6 0 -1.052972 3.023413 -0.255738 32 1 0 -1.032501 3.160936 0.834116 33 6 0 -2.313917 1.047163 -0.833244 34 1 0 -3.157053 1.707547 -1.024272 35 6 0 -2.565860 -0.345109 -1.044428 36 6 0 -3.827503 -0.673255 -1.568261 37 1 0 -4.546923 0.118750 -1.745732 38 6 0 -4.135903 -1.979358 -1.846245 39 6 0 -3.160213 -2.959930 -1.643754 40 1 0 -3.416318 -3.976074 -1.911957 41 6 0 -1.893170 -2.696756 -1.140176 42 6 0 -1.599447 -1.349816 -0.766635 43 8 0 0.253223 0.736348 1.650875 44 1 0 -5.107304 -2.252393 -2.238568 45 1 0 6.679727 1.446463 1.331932 46 6 0 -1.263336 -1.210278 2.340833 47 6 0 -0.144438 -0.584897 2.901653 48 1 0 -1.116952 -2.211476 1.962110 49 1 0 0.766998 -1.171606 2.822600 50 6 0 -0.179797 0.315596 4.102696 51 1 0 -1.116550 0.859484 4.204009 52 1 0 -0.044790 -0.299269 4.997089 53 1 0 0.646822 1.027261 4.057291 54 6 0 -2.601688 -0.706688 2.213160 55 6 0 -2.924269 0.663413 2.264676 56 6 0 -3.619113 -1.623770 1.886612 57 6 0 -4.219411 1.088548 2.017381 58 1 0 -2.149839 1.396554 2.450325 59 6 0 -4.914185 -1.195992 1.659618 60 1 0 -3.374319 -2.677204 1.807619 61 6 0 -5.216567 0.162239 1.721418 62 1 0 -4.450667 2.146915 2.042336 63 1 0 -5.685972 -1.914701 1.411574 64 1 0 -6.227705 0.500913 1.526082 65 6 0 -0.839874 -3.812766 -1.058053 66 6 0 3.985507 -2.235577 0.204800 67 6 0 -0.467239 -4.124046 0.399846 68 1 0 0.219991 -4.974665 0.433568 69 1 0 0.035927 -3.278851 0.862608 70 1 0 -1.356061 -4.385106 0.982800 71 6 0 0.414727 -3.374638 -1.832834 72 1 0 0.836438 -2.463358 -1.414269 73 1 0 1.175053 -4.159334 -1.781754 74 1 0 0.173859 -3.202165 -2.886350 75 6 0 2.781036 -2.733465 1.022839 76 1 0 2.959298 -2.581335 2.092818 77 1 0 1.869068 -2.213799 0.739753 78 1 0 2.634439 -3.804542 0.853236 79 6 0 3.766891 -2.477383 -1.300624 80 1 0 2.924265 -1.899401 -1.678071 81 1 0 4.663592 -2.194449 -1.860638 82 1 0 3.568419 -3.537126 -1.487207 83 6 0 -1.339882 -5.121094 -1.688692 84 1 0 -2.190029 -5.544743 -1.146729 85 1 0 -1.624140 -4.989742 -2.736265 86 1 0 -0.531823 -5.855777 -1.654662 87 6 0 5.202026 -3.068361 0.634394 88 1 0 4.982189 -4.125532 0.462660 89 1 0 6.097925 -2.822399 0.057310 90 1 0 5.427246 -2.945007 1.698028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898239 0.0754673 0.0563339 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.9521773917 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.8371856936 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02222 SCF Done: E(RwB97XD) = -3383.94263641 A.U. after 18 cycles Convg = 0.4144D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000002966 0.000009111 0.000022350 2 17 0.000000637 0.000018904 -0.000007433 3 8 0.000024020 -0.000033666 0.000019542 4 8 -0.000039102 0.000001934 -0.000011377 5 7 -0.000029804 -0.000019854 -0.000030151 6 7 -0.000052412 -0.000014522 -0.000019358 7 6 0.000031700 -0.000025369 0.000008926 8 6 -0.000031686 0.000001548 -0.000007596 9 6 0.000030090 0.000037283 0.000014435 10 1 -0.000028460 0.000048933 -0.000004807 11 6 -0.000038654 -0.000006951 -0.000007839 12 6 0.000054299 -0.000024994 0.000022935 13 1 0.000001319 -0.000035191 0.000006991 14 6 0.000004562 -0.000058912 0.000003030 15 6 0.000028317 -0.000009822 0.000006717 16 1 -0.000005338 -0.000015489 0.000005399 17 6 -0.000014305 -0.000004252 0.000009193 18 1 -0.000000890 0.000019981 0.000024611 19 6 0.000006291 0.000001024 0.000000356 20 1 -0.000018924 0.000005304 0.000004289 21 1 -0.000002135 -0.000001418 0.000014444 22 6 -0.000014413 -0.000000629 0.000004283 23 1 0.000004598 0.000001717 -0.000004879 24 1 0.000000665 0.000023637 0.000006442 25 6 0.000005287 0.000004552 -0.000001781 26 1 0.000006427 0.000004965 -0.000001415 27 1 -0.000004683 -0.000000337 0.000013594 28 6 0.000007704 -0.000012838 0.000006026 29 1 -0.000002994 0.000003346 -0.000001015 30 1 0.000001798 -0.000001222 -0.000014773 31 6 0.000009549 0.000000259 0.000005717 32 1 0.000000371 -0.000012004 -0.000014958 33 6 0.000046445 0.000031722 0.000006204 34 1 0.000033504 -0.000030800 -0.000000393 35 6 0.000034210 -0.000063145 0.000005567 36 6 -0.000018022 -0.000085629 -0.000019763 37 1 0.000030226 -0.000038293 0.000003799 38 6 0.000042163 0.000025786 0.000010351 39 6 -0.000031689 0.000030583 -0.000008971 40 1 -0.000005780 0.000089562 0.000019614 41 6 -0.000029390 0.000080299 0.000009654 42 6 -0.000023417 -0.000002046 -0.000015193 43 8 -0.000020773 -0.000002921 -0.000027670 44 1 0.000015715 0.000001532 0.000000885 45 1 0.000011937 0.000004144 0.000007918 46 6 -0.000141088 0.000004391 -0.000028985 47 6 -0.000008553 0.000035924 -0.000000759 48 1 -0.000024548 -0.000026765 -0.000014716 49 1 0.000004338 -0.000007303 0.000004621 50 6 0.000025500 0.000029550 0.000038912 51 1 0.000028530 -0.000025774 0.000000061 52 1 -0.000008293 0.000029695 -0.000016893 53 1 -0.000063451 -0.000034473 0.000002817 54 6 -0.000196159 -0.000056543 -0.000064408 55 6 -0.000240814 0.000055443 -0.000042276 56 6 -0.000151696 0.000183674 -0.000020934 57 6 0.000094667 -0.000200747 -0.000001690 58 1 -0.000160692 -0.000124887 -0.000034690 59 6 0.000180175 -0.000045135 0.000009372 60 1 -0.000037973 0.000106267 -0.000008876 61 6 0.000121633 0.000138845 0.000013759 62 1 0.000036445 -0.000110695 0.000007445 63 1 0.000179266 0.000146182 0.000043141 64 1 0.000268435 -0.000046341 0.000047020 65 6 -0.000024945 0.000042327 0.000035414 66 6 0.000027352 -0.000015676 -0.000002871 67 6 -0.000021369 0.000012106 0.000029483 68 1 0.000023959 -0.000038117 0.000000579 69 1 0.000006440 0.000010387 0.000021524 70 1 -0.000000243 -0.000012501 0.000034503 71 6 -0.000023444 -0.000015209 0.000032640 72 1 0.000022347 0.000085760 0.000040416 73 1 0.000075748 -0.000107457 -0.000003513 74 1 -0.000014619 0.000042267 -0.000161428 75 6 -0.000020263 -0.000002363 0.000007426 76 1 0.000001114 -0.000008788 -0.000122948 77 1 0.000082443 -0.000056473 0.000023831 78 1 -0.000003712 0.000076293 0.000016499 79 6 -0.000028263 0.000007015 0.000022018 80 1 0.000028462 -0.000044274 0.000018090 81 1 -0.000046007 -0.000008350 0.000052389 82 1 -0.000004187 0.000056772 0.000001881 83 6 0.000008604 0.000107705 0.000061401 84 1 -0.000112956 -0.000064853 0.000122140 85 1 -0.000021261 0.000051723 -0.000182161 86 1 0.000183581 -0.000200249 -0.000013328 87 6 -0.000006962 0.000041014 0.000011649 88 1 -0.000008821 0.000053525 -0.000003308 89 1 -0.000041624 -0.000008504 0.000040340 90 1 -0.000009030 -0.000001214 -0.000079486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268435 RMS 0.000057157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.14726 0.00002 0.00009 0.00021 0.00042 Eigenvalues --- 0.00050 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00111 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00200 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00304 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00461 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01450 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02483 0.02850 0.02981 Eigenvalues --- 0.03063 0.03280 0.03375 0.03574 0.03666 Eigenvalues --- 0.03697 0.03795 0.04217 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.05000 Eigenvalues --- 0.05073 0.05220 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05550 0.05566 0.05584 Eigenvalues --- 0.05705 0.05752 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06516 Eigenvalues --- 0.06700 0.06736 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07180 0.07266 0.07291 0.07512 Eigenvalues --- 0.07738 0.08046 0.08214 0.08298 0.08528 Eigenvalues --- 0.08761 0.09040 0.09673 0.09776 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10628 0.10728 Eigenvalues --- 0.10772 0.10828 0.10870 0.11004 0.11044 Eigenvalues --- 0.11083 0.11138 0.11231 0.11475 0.11528 Eigenvalues --- 0.11857 0.12192 0.12344 0.12495 0.12607 Eigenvalues --- 0.12683 0.12772 0.13497 0.14337 0.14623 Eigenvalues --- 0.15221 0.15325 0.16064 0.16307 0.16939 Eigenvalues --- 0.17178 0.17569 0.18132 0.18226 0.18266 Eigenvalues --- 0.18408 0.18503 0.18551 0.19599 0.19662 Eigenvalues --- 0.19988 0.20259 0.20363 0.20746 0.21503 Eigenvalues --- 0.21700 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24447 0.24827 0.25018 0.25386 Eigenvalues --- 0.26882 0.26961 0.28746 0.29009 0.30497 Eigenvalues --- 0.30568 0.31143 0.31617 0.33637 0.36688 Eigenvalues --- 0.37769 0.39860 0.41037 0.41628 0.42267 Eigenvalues --- 0.42460 0.42580 0.44106 0.45579 0.47014 Eigenvalues --- 0.47838 0.49394 0.49531 0.52720 0.52763 Eigenvalues --- 0.54344 0.59110 0.60989 0.61834 0.62525 Eigenvalues --- 0.63610 0.65551 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68544 0.69406 0.71169 0.71318 Eigenvalues --- 0.71741 0.72095 0.72741 0.75060 0.75952 Eigenvalues --- 0.76220 0.76845 0.78425 0.79431 0.80458 Eigenvalues --- 0.80911 0.81334 0.81440 0.81539 0.81671 Eigenvalues --- 0.82358 0.83090 0.83132 0.83404 0.83974 Eigenvalues --- 0.84510 0.85115 0.85907 0.86192 0.87435 Eigenvalues --- 0.87504 0.87768 0.87859 0.88403 0.88785 Eigenvalues --- 0.89319 0.91969 0.93904 0.94680 0.96014 Eigenvalues --- 0.99166 0.99390 0.99907 1.02299 1.06354 Eigenvalues --- 1.07230 1.09576 1.09798 1.09914 1.12191 Eigenvalues --- 1.16159 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49971 -0.46854 0.45954 -0.31672 0.22979 X43 Z46 Z4 Y4 Z48 1 -0.16982 -0.16524 0.12739 -0.11833 0.10715 RFO step: Lambda0=8.856161915D-10 Lambda=-3.71826109D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 TrRot= 0.000334 0.000209 -0.000446 -0.392160 -0.000168 0.392093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72461 0.00000 0.00000 0.00101 0.00139 0.72600 Y1 1.16428 0.00001 0.00000 -0.00504 -0.00487 1.15941 Z1 0.15986 0.00002 0.00000 0.00346 0.00305 0.16291 X2 0.97326 0.00000 0.00000 0.01313 0.01465 0.98791 Y2 1.65375 0.00002 0.00000 0.00572 0.00542 1.65918 Z2 -6.90974 -0.00001 0.00000 0.00287 0.00248 -6.90726 X3 3.73868 0.00002 0.00000 0.00174 0.00212 3.74079 Y3 -0.46037 -0.00003 0.00000 -0.00085 -0.00092 -0.46129 Z3 -0.44477 0.00002 0.00000 -0.00004 0.00013 -0.44464 X4 -0.90015 -0.00004 0.00000 0.00302 0.00327 -0.89688 Y4 -1.99793 0.00000 0.00000 -0.00644 -0.00619 -2.00412 Z4 -0.30305 -0.00001 0.00000 0.00388 0.00342 -0.29962 X5 2.37621 -0.00003 0.00000 -0.00222 -0.00152 2.37469 Y5 4.44149 -0.00002 0.00000 -0.00154 -0.00152 4.43997 Z5 -0.47121 -0.00003 0.00000 0.01038 0.01002 -0.46119 X6 -2.23752 -0.00005 0.00000 0.00181 0.00248 -2.23504 Y6 2.99782 -0.00001 0.00000 -0.00887 -0.00857 2.98925 Z6 -0.89253 -0.00002 0.00000 -0.00322 -0.00420 -0.89674 X7 5.98875 0.00003 0.00000 0.00277 0.00309 5.99184 Y7 0.35307 -0.00003 0.00000 -0.00008 -0.00025 0.35283 Z7 0.29185 0.00001 0.00000 -0.00392 -0.00346 0.28839 X8 7.93607 -0.00003 0.00000 0.00629 0.00641 7.94248 Y8 -1.44649 0.00000 0.00000 0.00084 0.00057 -1.44592 Z8 0.78496 -0.00001 0.00000 -0.01506 -0.01418 0.77078 X9 10.25518 0.00003 0.00000 0.00694 0.00700 10.26218 Y9 -0.53629 0.00004 0.00000 0.00097 0.00060 -0.53569 Z9 1.59374 0.00001 0.00000 -0.01701 -0.01583 1.57791 X10 11.74968 -0.00003 0.00000 0.00962 0.00952 11.75920 Y10 -1.86585 0.00005 0.00000 0.00138 0.00093 -1.86492 Z10 2.01746 0.00000 0.00000 -0.02526 -0.02376 1.99370 X11 10.79304 -0.00004 0.00000 0.00427 0.00445 10.79749 Y11 2.03834 -0.00001 0.00000 0.00063 0.00024 2.03858 Z11 1.87765 -0.00001 0.00000 -0.00915 -0.00805 1.86959 X12 8.95527 0.00005 0.00000 0.00102 0.00140 8.95666 Y12 3.77378 -0.00002 0.00000 0.00015 -0.00015 3.77363 Z12 1.31235 0.00002 0.00000 0.00007 0.00077 1.31312 X13 9.32412 0.00000 0.00000 -0.00110 -0.00061 9.32351 Y13 5.78525 -0.00004 0.00000 0.00013 -0.00019 5.78506 Z13 1.45657 0.00001 0.00000 0.00541 0.00604 1.46261 X14 6.54432 0.00000 0.00000 0.00045 0.00090 6.54522 Y14 2.95873 -0.00006 0.00000 -0.00035 -0.00054 2.95819 Z14 0.55091 0.00000 0.00000 0.00233 0.00271 0.55362 X15 4.73770 0.00003 0.00000 -0.00234 -0.00166 4.73604 Y15 4.86320 -0.00001 0.00000 -0.00033 -0.00044 4.86275 Z15 -0.14326 0.00001 0.00000 0.00962 0.00960 -0.13366 X16 5.47869 -0.00001 0.00000 -0.00428 -0.00343 5.47526 Y16 6.75973 -0.00002 0.00000 0.00105 0.00087 6.76060 Z16 -0.43856 0.00001 0.00000 0.01368 0.01365 -0.42491 X17 0.66942 -0.00001 0.00000 -0.00358 -0.00259 0.66684 Y17 6.38329 0.00000 0.00000 -0.00003 0.00004 6.38333 Z17 -1.49240 0.00001 0.00000 0.01514 0.01439 -1.47801 X18 0.62048 0.00000 0.00000 0.00218 0.00346 0.62394 Y18 6.06146 0.00002 0.00000 0.01002 0.00996 6.07143 Z18 -3.54080 0.00002 0.00000 0.01347 0.01273 -3.52807 X19 1.36090 0.00001 0.00000 -0.01103 -0.00994 1.35096 Y19 9.12638 0.00000 0.00000 -0.00089 -0.00083 9.12555 Z19 -0.95679 0.00000 0.00000 0.03029 0.02947 -0.92732 X20 3.17893 -0.00002 0.00000 -0.00958 -0.00833 3.17059 Y20 9.60353 0.00001 0.00000 0.00763 0.00752 9.61104 Z20 -1.80923 0.00000 0.00000 0.03815 0.03758 -1.77164 X21 1.53593 0.00000 0.00000 -0.01797 -0.01719 1.51874 Y21 9.40347 0.00000 0.00000 -0.01044 -0.01026 9.39321 Z21 1.08919 0.00001 0.00000 0.03222 0.03140 1.12059 X22 -0.67760 -0.00001 0.00000 -0.01159 -0.01022 -0.68781 Y22 10.87616 0.00000 0.00000 -0.00025 -0.00012 10.87604 Z22 -2.03359 0.00000 0.00000 0.03213 0.03088 -2.00270 X23 -0.67305 0.00000 0.00000 -0.00435 -0.00267 -0.67572 Y23 10.72817 0.00000 0.00000 0.00971 0.00971 10.73787 Z23 -4.09982 0.00000 0.00000 0.03136 0.03012 -4.06970 X24 -0.21463 0.00000 0.00000 -0.01738 -0.01595 -0.23058 Y24 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-1.28703 Z54 4.18581 -0.00006 0.00000 -0.00974 -0.01087 4.17494 X55 -5.50944 -0.00024 0.00000 -0.00084 -0.00108 -5.51052 Y55 1.28402 0.00006 0.00000 0.02489 0.02574 1.30977 Z55 4.29045 -0.00004 0.00000 -0.00852 -0.00991 4.28054 X56 -6.85524 -0.00015 0.00000 -0.02543 -0.02584 -6.88108 Y56 -3.02659 0.00018 0.00000 0.03404 0.03494 -2.99165 Z56 3.56730 -0.00002 0.00000 -0.01615 -0.01747 3.54983 X57 -7.95162 0.00009 0.00000 0.00599 0.00587 -7.94575 Y57 2.10651 -0.00020 0.00000 0.04054 0.04152 2.14803 Z57 3.82874 0.00000 0.00000 -0.01482 -0.01664 3.81210 X58 -4.03533 -0.00016 0.00000 0.00640 0.00619 -4.02914 Y58 2.65781 -0.00012 0.00000 0.01526 0.01603 2.67384 Z58 4.64253 -0.00003 0.00000 -0.00232 -0.00356 4.63896 X59 -9.29720 0.00018 0.00000 -0.01892 -0.01921 -9.31641 Y59 -2.19921 -0.00005 0.00000 0.04962 0.05065 -2.14856 Z59 3.14396 0.00001 0.00000 -0.02213 -0.02389 3.12007 X60 -6.40749 -0.00004 0.00000 -0.03727 -0.03780 -6.44529 Y60 -5.02026 0.00011 0.00000 0.03152 0.03238 -4.98788 Z60 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0.00000 -0.02517 -0.02418 0.34083 X67 -0.93803 -0.00002 0.00000 0.00269 0.00239 -0.93564 Y67 -7.78803 0.00001 0.00000 0.00160 0.00192 -7.78611 Z67 0.73725 0.00003 0.00000 0.03029 0.03020 0.76744 X68 0.34890 0.00002 0.00000 0.00185 0.00143 0.35033 Y68 -9.40510 -0.00004 0.00000 0.00119 0.00143 -9.40367 Z68 0.79508 0.00000 0.00000 0.04006 0.04027 0.83536 X69 0.02580 0.00001 0.00000 0.00275 0.00242 0.02821 Y69 -6.20003 0.00001 0.00000 0.00563 0.00594 -6.19410 Z69 1.61427 0.00002 0.00000 0.02328 0.02323 1.63750 X70 -2.61962 0.00000 0.00000 0.00147 0.00096 -2.61866 Y70 -8.27175 -0.00001 0.00000 0.00778 0.00828 -8.26347 Z70 1.84014 0.00003 0.00000 0.03129 0.03097 1.87110 X71 0.73282 -0.00002 0.00000 0.00740 0.00784 0.74066 Y71 -6.37367 -0.00002 0.00000 -0.02311 -0.02317 -6.39684 Z71 -3.48086 0.00003 0.00000 0.02363 0.02371 -3.45716 X72 1.54352 0.00002 0.00000 0.00611 0.00655 1.55007 Y72 -4.65946 0.00009 0.00000 -0.01786 -0.01793 -4.67739 Z72 -2.68682 0.00004 0.00000 0.01390 0.01399 -2.67283 X73 2.15885 0.00008 0.00000 0.00754 0.00786 2.16671 Y73 -7.86727 -0.00011 0.00000 -0.02253 -0.02268 -7.88994 Z73 -3.39012 0.00000 0.00000 0.03537 0.03577 -3.35435 X74 0.27714 -0.00001 0.00000 0.01017 0.01095 0.28809 Y74 -6.03948 0.00004 0.00000 -0.03586 -0.03602 -6.07550 Z74 -5.47023 -0.00016 0.00000 0.02060 0.02059 -5.44964 X75 5.22116 -0.00002 0.00000 0.01683 0.01653 5.23769 Y75 -5.20825 0.00000 0.00000 -0.00796 -0.00798 -5.21623 Z75 1.91192 0.00001 0.00000 -0.01990 -0.01920 1.89272 X76 5.56309 0.00000 0.00000 0.02553 0.02493 5.58802 Y76 -4.92826 -0.00001 0.00000 -0.01768 -0.01760 -4.94585 Z76 3.93409 -0.00012 0.00000 -0.02014 -0.01940 3.91469 X77 3.50427 0.00008 0.00000 0.01356 0.01340 3.51767 Y77 -4.21228 -0.00006 0.00000 -0.00709 -0.00702 -4.21931 Z77 1.38194 0.00002 0.00000 -0.00698 -0.00661 1.37533 X78 4.92882 0.00000 0.00000 0.01699 0.01660 4.94542 Y78 -7.22940 0.00008 0.00000 -0.00651 -0.00653 -7.23593 Z78 1.58684 0.00002 0.00000 -0.02879 -0.02800 1.55883 X79 7.08124 -0.00003 0.00000 -0.00052 -0.00011 7.08113 Y79 -4.72713 0.00001 0.00000 0.01313 0.01271 -4.71443 Z79 -2.48033 0.00002 0.00000 -0.02550 -0.02454 -2.50488 X80 5.49593 0.00003 0.00000 -0.00603 -0.00544 5.49049 Y80 -3.62148 -0.00004 0.00000 0.01182 0.01145 -3.61003 Z80 -3.18855 0.00002 0.00000 -0.01516 -0.01452 -3.20307 X81 8.77809 -0.00005 0.00000 -0.00579 -0.00518 8.77291 Y81 -4.20229 -0.00001 0.00000 0.02217 0.02156 -4.18073 Z81 -3.53979 0.00005 0.00000 -0.02939 -0.02821 -3.56800 X82 6.69097 0.00000 0.00000 0.00366 0.00399 6.69496 Y82 -6.72607 0.00006 0.00000 0.01367 0.01325 -6.71282 Z82 -2.83731 0.00000 0.00000 -0.03262 -0.03159 -2.86890 X83 -2.60665 0.00001 0.00000 0.00588 0.00606 -2.60058 Y83 -9.65024 0.00011 0.00000 -0.02061 -0.02043 -9.67066 Z83 -3.21171 0.00006 0.00000 0.03965 0.03942 -3.17228 X84 -4.21752 -0.00011 0.00000 0.00272 0.00269 -4.21483 Y84 -10.44154 -0.00006 0.00000 -0.01235 -0.01200 -10.45354 Z84 -2.18715 0.00012 0.00000 0.04158 0.04115 -2.14600 X85 -3.14487 -0.00002 0.00000 0.01058 0.01108 -3.13379 Y85 -9.39318 0.00005 0.00000 -0.03282 -0.03273 -9.42591 Z85 -5.18992 -0.00018 0.00000 0.03651 0.03618 -5.15374 X86 -1.08978 0.00018 0.00000 0.00460 0.00467 -1.08510 Y86 -11.04991 -0.00020 0.00000 -0.02203 -0.02194 -11.07186 Z86 -3.15309 -0.00001 0.00000 0.05186 0.05196 -3.10113 X87 9.79032 -0.00001 0.00000 0.01484 0.01461 9.80493 Y87 -5.87285 0.00004 0.00000 0.00250 0.00213 -5.87072 Z87 1.16953 0.00001 0.00000 -0.04066 -0.03920 1.13033 X88 9.35976 -0.00001 0.00000 0.01702 0.01671 9.37647 Y88 -7.86670 0.00005 0.00000 0.00327 0.00290 -7.86379 Z88 0.84069 0.00000 0.00000 -0.04789 -0.04638 0.79431 X89 11.48510 -0.00004 0.00000 0.01004 0.01001 11.49511 Y89 -5.41778 -0.00001 0.00000 0.01034 0.00979 -5.40799 Z89 0.07765 0.00004 0.00000 -0.04479 -0.04311 0.03454 X90 10.22057 -0.00001 0.00000 0.02181 0.02128 10.24185 Y90 -5.64785 0.00000 0.00000 -0.00571 -0.00598 -5.65383 Z90 3.17945 -0.00008 0.00000 -0.04129 -0.03979 3.13966 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.066418 0.001800 NO RMS Displacement 0.018240 0.001200 NO Predicted change in Energy=-1.412250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.373832 0.619241 0.084665 2 17 0 0.518802 0.867054 -3.657611 3 8 0 1.982684 -0.216087 -0.228231 4 8 0 -0.459225 -1.068658 -0.153973 5 7 0 1.221210 2.366395 -0.251991 6 7 0 -1.205789 1.561244 -0.485154 7 6 0 3.166254 0.234387 0.160697 8 6 0 4.211857 -0.700671 0.423533 9 6 0 5.430889 -0.198608 0.851509 10 1 0 6.232864 -0.888996 1.077202 11 6 0 5.693391 1.168467 0.999763 12 6 0 4.706505 2.070497 0.698053 13 1 0 4.884519 3.138057 0.772321 14 6 0 3.438114 1.617988 0.294896 15 6 0 2.466824 2.609608 -0.076442 16 1 0 2.843409 3.618851 -0.234566 17 6 0 0.303709 3.378473 -0.797663 18 1 0 0.286468 3.207686 -1.881721 19 6 0 0.643248 4.836271 -0.512593 20 1 0 1.603450 5.105292 -0.958088 21 1 0 0.726921 4.984633 0.570624 22 6 0 -0.447739 5.743533 -1.089213 23 1 0 -0.437232 5.665060 -2.182619 24 1 0 -0.221940 6.783785 -0.843517 25 6 0 -1.833487 5.366484 -0.568442 26 1 0 -2.595273 6.003215 -1.023962 27 1 0 -1.876613 5.542357 0.512764 28 6 0 -2.164598 3.898129 -0.850781 29 1 0 -3.136981 3.657040 -0.413958 30 1 0 -2.231656 3.728822 -1.932125 31 6 0 -1.078012 3.009624 -0.262170 32 1 0 -1.063374 3.146554 0.827907 33 6 0 -2.317548 1.021826 -0.846193 34 1 0 -3.165084 1.674558 -1.043696 35 6 0 -2.557139 -0.373014 -1.054002 36 6 0 -3.813735 -0.713301 -1.582437 37 1 0 -4.537817 0.072494 -1.768450 38 6 0 -4.111602 -2.023232 -1.853315 39 6 0 -3.130387 -2.995833 -1.638594 40 1 0 -3.378533 -4.015492 -1.900742 41 6 0 -1.867754 -2.720698 -1.130449 42 6 0 -1.584981 -1.369062 -0.765326 43 8 0 0.244078 0.738090 1.651214 44 1 0 -5.079013 -2.305641 -2.248846 45 1 0 6.669142 1.500493 1.331729 46 6 0 -1.270006 -1.210881 2.339742 47 6 0 -0.153668 -0.582520 2.902564 48 1 0 -1.121143 -2.212842 1.963968 49 1 0 0.759108 -1.167736 2.826822 50 6 0 -0.194120 0.319632 4.102258 51 1 0 -1.132836 0.860645 4.200846 52 1 0 -0.058970 -0.293429 4.997844 53 1 0 0.630248 1.033904 4.057423 54 6 0 -2.608578 -0.709306 2.206173 55 6 0 -2.933216 0.660430 2.254318 56 6 0 -3.623397 -1.628257 1.877158 57 6 0 -4.227663 1.083492 2.000737 58 1 0 -2.160682 1.394824 2.442453 59 6 0 -4.917990 -1.202538 1.644038 60 1 0 -3.376834 -2.681455 1.800511 61 6 0 -5.222267 0.155406 1.702007 62 1 0 -4.460415 2.141571 2.023127 63 1 0 -5.687720 -1.922624 1.393977 64 1 0 -6.232861 0.492521 1.501742 65 6 0 -0.806967 -3.828809 -1.035441 66 6 0 4.006539 -2.203989 0.202950 67 6 0 -0.435671 -4.125462 0.426038 68 1 0 0.257422 -4.970998 0.468114 69 1 0 0.060487 -3.273197 0.883575 70 1 0 -1.324029 -4.388414 1.008939 71 6 0 0.446501 -3.388310 -1.810807 72 1 0 0.860056 -2.470063 -1.399199 73 1 0 1.212676 -4.166797 -1.750401 74 1 0 0.207413 -3.227128 -2.866668 75 6 0 2.808819 -2.713983 1.023429 76 1 0 2.989093 -2.562811 2.093168 77 1 0 1.891616 -2.201448 0.744541 78 1 0 2.670596 -3.785820 0.851712 79 6 0 3.786680 -2.445537 -1.302359 80 1 0 2.937352 -1.875594 -1.677026 81 1 0 4.679169 -2.152599 -1.863947 82 1 0 3.598652 -3.506920 -1.490213 83 6 0 -1.295993 -5.146164 -1.656087 84 1 0 -2.145440 -5.570431 -1.113216 85 1 0 -1.577158 -5.026109 -2.706021 86 1 0 -0.483176 -5.875395 -1.612547 87 6 0 5.231700 -3.026224 0.628232 88 1 0 5.021208 -4.085056 0.455125 89 1 0 6.123948 -2.770940 0.049543 90 1 0 5.458232 -2.902708 1.691549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898740 0.0754807 0.0562897 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.7718445981 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.6568409919 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94264914 A.U. after 18 cycles Convg = 0.4267D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000008367 -0.000003949 0.000028763 2 17 0.000001912 0.000016863 -0.000002106 3 8 0.000051269 -0.000079751 0.000032895 4 8 -0.000036072 -0.000024402 -0.000005920 5 7 -0.000010597 -0.000011083 -0.000030583 6 7 -0.000062067 -0.000000898 -0.000015799 7 6 0.000035027 -0.000036688 0.000012475 8 6 -0.000018149 0.000007218 -0.000002281 9 6 0.000020512 0.000030348 0.000010953 10 1 -0.000027675 0.000038150 -0.000005812 11 6 -0.000034659 0.000003691 -0.000005543 12 6 0.000042411 -0.000020321 0.000020078 13 1 0.000001962 -0.000027557 0.000007299 14 6 0.000002226 -0.000045299 0.000003266 15 6 0.000016971 -0.000008510 0.000004655 16 1 -0.000005464 -0.000020150 0.000004768 17 6 -0.000032202 -0.000011386 0.000005796 18 1 -0.000002646 0.000025085 0.000044699 19 6 0.000021740 -0.000025952 0.000012566 20 1 -0.000042359 0.000002525 0.000013194 21 1 -0.000002373 -0.000007487 -0.000019715 22 6 -0.000034756 0.000013563 -0.000007237 23 1 0.000000394 0.000005214 0.000031240 24 1 -0.000010726 -0.000016079 -0.000002504 25 6 0.000024214 -0.000003143 0.000005404 26 1 0.000003499 0.000001859 -0.000000146 27 1 0.000000048 -0.000007215 -0.000019500 28 6 -0.000004928 0.000013323 -0.000003895 29 1 0.000023653 0.000025294 -0.000018706 30 1 -0.000000206 0.000007242 0.000017102 31 6 0.000031433 0.000009046 0.000006105 32 1 0.000002094 -0.000017725 -0.000030039 33 6 0.000057957 0.000034367 0.000010988 34 1 0.000030671 -0.000038614 -0.000001939 35 6 0.000030355 -0.000055475 0.000011241 36 6 -0.000005477 -0.000066158 -0.000015097 37 1 0.000030719 -0.000035139 0.000006713 38 6 0.000050439 -0.000002958 0.000004589 39 6 -0.000034588 0.000045173 -0.000009848 40 1 -0.000002881 0.000060808 0.000012741 41 6 -0.000019217 0.000046515 -0.000000202 42 6 -0.000013965 -0.000001665 -0.000014237 43 8 -0.000020380 -0.000006433 -0.000022771 44 1 0.000018099 -0.000001606 0.000001471 45 1 0.000005051 0.000003736 0.000006059 46 6 -0.000093657 0.000018389 -0.000020493 47 6 -0.000024758 0.000002795 -0.000011315 48 1 -0.000023231 0.000001979 -0.000004206 49 1 -0.000028863 0.000009792 0.000009359 50 6 0.000008571 0.000018600 0.000021089 51 1 0.000027041 -0.000021303 0.000003201 52 1 -0.000008672 0.000021285 -0.000013729 53 1 -0.000047165 -0.000029194 0.000000472 54 6 -0.000124467 -0.000032944 -0.000050071 55 6 -0.000175271 0.000020839 -0.000030023 56 6 -0.000108124 0.000142070 -0.000019558 57 6 0.000073752 -0.000156398 0.000004443 58 1 -0.000119060 -0.000101347 -0.000024269 59 6 0.000136445 -0.000008207 0.000005841 60 1 -0.000029431 0.000098333 -0.000002615 61 6 0.000095886 0.000082102 0.000011145 62 1 0.000029662 -0.000100351 0.000007048 63 1 0.000133646 0.000112632 0.000032138 64 1 0.000202736 -0.000038828 0.000033736 65 6 -0.000022638 0.000005073 0.000020492 66 6 0.000042865 -0.000031145 0.000004351 67 6 -0.000006914 0.000001408 0.000001287 68 1 0.000003692 -0.000008673 -0.000000220 69 1 0.000004733 0.000061295 0.000004657 70 1 0.000005673 -0.000011175 0.000014979 71 6 -0.000001867 -0.000007301 0.000016876 72 1 0.000021982 0.000046542 0.000005068 73 1 0.000026960 -0.000044973 -0.000007250 74 1 -0.000004293 0.000020102 -0.000060582 75 6 -0.000011009 -0.000012645 0.000010351 76 1 -0.000002369 -0.000007701 -0.000104234 77 1 0.000029533 0.000022329 -0.000015708 78 1 -0.000004752 0.000057350 0.000013720 79 6 -0.000025602 0.000008380 0.000020617 80 1 0.000022331 -0.000030677 0.000020214 81 1 -0.000043205 -0.000006948 0.000044651 82 1 -0.000003783 0.000044108 -0.000000155 83 6 0.000001659 0.000073487 0.000026137 84 1 -0.000052357 -0.000036769 0.000059148 85 1 -0.000005944 0.000024635 -0.000071249 86 1 0.000090545 -0.000092324 -0.000010118 87 6 -0.000006355 0.000042450 0.000010176 88 1 -0.000007550 0.000043568 -0.000002660 89 1 -0.000040810 -0.000013057 0.000035230 90 1 -0.000008462 -0.000001962 -0.000069151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202736 RMS 0.000041279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.14726 0.00004 0.00009 0.00021 0.00042 Eigenvalues --- 0.00050 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00111 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00200 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00304 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01450 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02483 0.02850 0.02981 Eigenvalues --- 0.03063 0.03280 0.03375 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.05000 Eigenvalues --- 0.05073 0.05220 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05752 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06516 Eigenvalues --- 0.06699 0.06736 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07181 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08214 0.08298 0.08528 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10628 0.10728 Eigenvalues --- 0.10772 0.10829 0.10870 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12495 0.12607 Eigenvalues --- 0.12683 0.12772 0.13497 0.14337 0.14623 Eigenvalues --- 0.15221 0.15325 0.16064 0.16307 0.16939 Eigenvalues --- 0.17178 0.17568 0.18132 0.18226 0.18266 Eigenvalues --- 0.18408 0.18503 0.18551 0.19600 0.19662 Eigenvalues --- 0.19987 0.20258 0.20364 0.20746 0.21503 Eigenvalues --- 0.21700 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25386 Eigenvalues --- 0.26882 0.26961 0.28746 0.29009 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33638 0.36687 Eigenvalues --- 0.37768 0.39860 0.41039 0.41627 0.42267 Eigenvalues --- 0.42460 0.42581 0.44105 0.45579 0.47014 Eigenvalues --- 0.47838 0.49394 0.49532 0.52720 0.52763 Eigenvalues --- 0.54345 0.59110 0.60989 0.61836 0.62526 Eigenvalues --- 0.63610 0.65552 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71170 0.71319 Eigenvalues --- 0.71741 0.72095 0.72741 0.75060 0.75952 Eigenvalues --- 0.76220 0.76845 0.78425 0.79432 0.80457 Eigenvalues --- 0.80911 0.81333 0.81441 0.81539 0.81671 Eigenvalues --- 0.82358 0.83090 0.83132 0.83404 0.83974 Eigenvalues --- 0.84510 0.85116 0.85907 0.86192 0.87436 Eigenvalues --- 0.87504 0.87768 0.87859 0.88403 0.88784 Eigenvalues --- 0.89318 0.91969 0.93904 0.94680 0.96014 Eigenvalues --- 0.99166 0.99390 0.99907 1.02299 1.06354 Eigenvalues --- 1.07230 1.09576 1.09798 1.09915 1.12191 Eigenvalues --- 1.16159 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49971 -0.46854 0.45954 -0.31672 0.22983 X43 Z46 Z4 Y4 Z48 1 -0.16980 -0.16523 0.12740 -0.11833 0.10716 RFO step: Lambda0=1.645408532D-10 Lambda=-2.38601886D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 TrRot= 0.000317 0.000117 -0.000443 -0.417380 -0.000164 0.417310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72600 -0.00001 0.00000 0.00089 0.00127 0.72726 Y1 1.15941 0.00000 0.00000 -0.00582 -0.00575 1.15366 Z1 0.16291 0.00003 0.00000 0.00367 0.00326 0.16617 X2 0.98791 0.00000 0.00000 0.01215 0.01362 1.00153 Y2 1.65918 0.00002 0.00000 0.00532 0.00491 1.66409 Z2 -6.90726 0.00000 0.00000 0.00307 0.00267 -6.90459 X3 3.74079 0.00005 0.00000 0.00184 0.00219 3.74299 Y3 -0.46129 -0.00008 0.00000 -0.00160 -0.00178 -0.46307 Z3 -0.44464 0.00003 0.00000 -0.00005 0.00010 -0.44454 X4 -0.89688 -0.00004 0.00000 0.00300 0.00322 -0.89366 Y4 -2.00412 -0.00002 0.00000 -0.00711 -0.00695 -2.01107 Z4 -0.29962 -0.00001 0.00000 0.00405 0.00361 -0.29601 X5 2.37469 -0.00001 0.00000 -0.00249 -0.00180 2.37289 Y5 4.43997 -0.00001 0.00000 -0.00238 -0.00246 4.43751 Z5 -0.46119 -0.00003 0.00000 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0.00000 0.00011 0.00048 7.08161 Y79 -4.71443 0.00001 0.00000 0.01218 0.01164 -4.70278 Z79 -2.50488 0.00002 0.00000 -0.02435 -0.02342 -2.52830 X80 5.49049 0.00002 0.00000 -0.00465 -0.00411 5.48638 Y80 -3.61003 -0.00003 0.00000 0.01133 0.01085 -3.59918 Z80 -3.20307 0.00002 0.00000 -0.01494 -0.01433 -3.21740 X81 8.77291 -0.00004 0.00000 -0.00450 -0.00394 8.76897 Y81 -4.18073 -0.00001 0.00000 0.02037 0.01963 -4.16109 Z81 -3.56800 0.00004 0.00000 -0.02750 -0.02636 -3.59435 X82 6.69496 0.00000 0.00000 0.00365 0.00393 6.69890 Y82 -6.71282 0.00004 0.00000 0.01282 0.01228 -6.70053 Z82 -2.86890 0.00000 0.00000 -0.03121 -0.03021 -2.89911 X83 -2.60058 0.00000 0.00000 0.00808 0.00819 -2.59239 Y83 -9.67066 0.00007 0.00000 -0.02090 -0.02081 -9.69147 Z83 -3.17228 0.00003 0.00000 0.04072 0.04053 -3.13175 X84 -4.21483 -0.00005 0.00000 0.00573 0.00563 -4.20920 Y84 -10.45354 -0.00004 0.00000 -0.01243 -0.01216 -10.46571 Z84 -2.14600 0.00006 0.00000 0.04387 0.04349 -2.10250 X85 -3.13379 -0.00001 0.00000 0.01182 0.01224 -3.12155 Y85 -9.42591 0.00002 0.00000 -0.03510 -0.03510 -9.46101 Z85 -5.15374 -0.00007 0.00000 0.03775 0.03747 -5.11627 X86 -1.08510 0.00009 0.00000 0.00732 0.00732 -1.07778 Y86 -11.07186 -0.00009 0.00000 -0.02148 -0.02149 -11.09335 Z86 -3.10113 -0.00001 0.00000 0.05339 0.05352 -3.04761 X87 9.80493 -0.00001 0.00000 0.01239 0.01214 9.81707 Y87 -5.87072 0.00004 0.00000 0.00154 0.00104 -5.86967 Z87 1.13033 0.00001 0.00000 -0.03696 -0.03555 1.09478 X88 9.37647 -0.00001 0.00000 0.01341 0.01307 9.38954 Y88 -7.86379 0.00004 0.00000 0.00233 0.00184 -7.86195 Z88 0.79431 0.00000 0.00000 -0.04270 -0.04121 0.75310 X89 11.49511 -0.00004 0.00000 0.00842 0.00837 11.50347 Y89 -5.40799 -0.00001 0.00000 0.00723 0.00654 -5.40145 Z89 0.03454 0.00004 0.00000 -0.04059 -0.03896 -0.00442 X90 10.24185 -0.00001 0.00000 0.01848 0.01794 10.25979 Y90 -5.65383 0.00000 0.00000 -0.00516 -0.00555 -5.65938 Z90 3.13966 -0.00007 0.00000 -0.03764 -0.03617 3.10349 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.069785 0.001800 NO RMS Displacement 0.018241 0.001200 NO Predicted change in Energy=-1.059878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.368967 0.619476 0.085531 2 17 0 0.523163 0.864393 -3.657527 3 8 0 1.985512 -0.201267 -0.224778 4 8 0 -0.448773 -1.076478 -0.149506 5 7 0 1.200661 2.374398 -0.251396 6 7 0 -1.217184 1.544963 -0.492327 7 6 0 3.165312 0.260471 0.162451 8 6 0 4.219973 -0.664714 0.423676 9 6 0 5.434663 -0.151398 0.850626 10 1 0 6.243335 -0.834368 1.075051 11 6 0 5.684347 1.218042 0.999251 12 6 0 4.688777 2.110808 0.698472 13 1 0 4.856825 3.179975 0.772679 14 6 0 3.424375 1.646477 0.296187 15 6 0 2.443944 2.628971 -0.075463 16 1 0 2.811390 3.641505 -0.233961 17 6 0 0.274744 3.378168 -0.798430 18 1 0 0.263025 3.209632 -1.882885 19 6 0 0.598106 4.838939 -0.509166 20 1 0 1.557065 5.119129 -0.950410 21 1 0 0.676006 4.985885 0.574687 22 6 0 -0.499949 5.736082 -1.088367 23 1 0 -0.484016 5.660073 -2.181914 24 1 0 -0.285920 6.778125 -0.839566 25 6 0 -1.883890 5.343697 -0.574161 26 1 0 -2.650298 5.973261 -1.031882 27 1 0 -1.933484 5.517267 0.507175 28 6 0 -2.198544 3.872417 -0.860293 29 1 0 -3.170162 3.620661 -0.427759 30 1 0 -2.259497 3.704188 -1.942184 31 6 0 -1.105037 2.994496 -0.268578 32 1 0 -1.095955 3.130807 0.821668 33 6 0 -2.321738 0.994407 -0.858797 34 1 0 -3.174130 1.638676 -1.062769 35 6 0 -2.547852 -0.403066 -1.063314 36 6 0 -3.798838 -0.756511 -1.596656 37 1 0 -4.528193 0.022372 -1.791075 38 6 0 -4.084892 -2.070331 -1.860895 39 6 0 -3.097450 -3.034015 -1.634043 40 1 0 -3.336577 -4.057261 -1.890449 41 6 0 -1.839769 -2.745845 -1.121004 42 6 0 -1.569262 -1.389542 -0.763933 43 8 0 0.234385 0.739649 1.651620 44 1 0 -5.047861 -2.362856 -2.259897 45 1 0 6.657202 1.559164 1.330517 46 6 0 -1.276359 -1.212159 2.338751 47 6 0 -0.162813 -0.580408 2.903556 48 1 0 -1.124703 -2.214843 1.965996 49 1 0 0.751449 -1.163848 2.831169 50 6 0 -0.208532 0.323231 4.102000 51 1 0 -1.149328 0.861077 4.198153 52 1 0 -0.072911 -0.288142 4.998656 53 1 0 0.613382 1.040350 4.057714 54 6 0 -2.615253 -0.713062 2.199260 55 6 0 -2.942503 0.656142 2.244786 56 6 0 -3.627067 -1.634135 1.867224 57 6 0 -4.236422 1.076697 1.985175 58 1 0 -2.172164 1.392001 2.435855 59 6 0 -4.921341 -1.210909 1.628116 60 1 0 -3.378248 -2.686937 1.792375 61 6 0 -5.228077 0.146573 1.683067 62 1 0 -4.471149 2.134361 2.005693 63 1 0 -5.688702 -1.932556 1.375565 64 1 0 -6.238255 0.481817 1.478030 65 6 0 -0.770372 -3.844592 -1.013115 66 6 0 4.028363 -2.169619 0.202033 67 6 0 -0.399249 -4.124707 0.451827 68 1 0 0.302089 -4.962983 0.502604 69 1 0 0.087350 -3.263531 0.903184 70 1 0 -1.286234 -4.391749 1.035038 71 6 0 0.480784 -3.400664 -1.790413 72 1 0 0.885507 -2.474745 -1.387011 73 1 0 1.253707 -4.171805 -1.720912 74 1 0 0.242377 -3.251866 -2.848369 75 6 0 2.836663 -2.691143 1.023985 76 1 0 3.017962 -2.540620 2.093605 77 1 0 1.914866 -2.185275 0.748055 78 1 0 2.706630 -3.763672 0.850316 79 6 0 3.808217 -2.411591 -1.303193 80 1 0 2.952269 -1.850109 -1.675650 81 1 0 4.696562 -2.108617 -1.866008 82 1 0 3.631033 -3.474629 -1.492065 83 6 0 -1.247195 -5.171820 -1.622281 84 1 0 -2.095284 -5.597097 -1.077851 85 1 0 -1.525648 -5.064385 -2.674442 86 1 0 -0.428927 -5.894518 -1.568898 87 6 0 5.261790 -2.980748 0.624426 88 1 0 5.060763 -4.041324 0.450854 89 1 0 6.150599 -2.716787 0.044370 90 1 0 5.489063 -2.855982 1.687409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899291 0.0754958 0.0562528 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.7795488772 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.6645223465 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94265662 A.U. after 18 cycles Convg = 0.4381D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000011795 -0.000014742 0.000024781 2 17 0.000007878 0.000021599 0.000010194 3 8 0.000022632 -0.000042374 0.000024480 4 8 -0.000032103 0.000017920 -0.000022848 5 7 -0.000002029 -0.000010937 -0.000021050 6 7 -0.000071710 0.000006767 -0.000000599 7 6 0.000032973 -0.000038931 0.000011646 8 6 -0.000014794 0.000003908 -0.000000426 9 6 0.000012039 0.000015730 0.000007568 10 1 -0.000025112 0.000045792 -0.000002381 11 6 -0.000032865 0.000005609 -0.000004822 12 6 0.000036520 -0.000019059 0.000018268 13 1 0.000005161 -0.000021813 0.000006387 14 6 0.000001249 -0.000016961 0.000002366 15 6 0.000006379 -0.000004941 0.000003882 16 1 -0.000011175 -0.000010871 0.000003335 17 6 -0.000035174 -0.000005994 0.000003442 18 1 0.000001313 0.000012776 0.000040246 19 6 0.000019845 -0.000030172 0.000015810 20 1 -0.000036206 -0.000011401 0.000019332 21 1 -0.000000912 -0.000010211 -0.000036777 22 6 -0.000019905 0.000011086 -0.000010329 23 1 -0.000004010 0.000006877 0.000050020 24 1 -0.000015605 -0.000040194 -0.000007490 25 6 0.000035396 -0.000000046 0.000009815 26 1 0.000001070 -0.000001017 0.000000854 27 1 0.000002525 -0.000010779 -0.000038173 28 6 -0.000017805 0.000012656 -0.000011397 29 1 0.000045764 0.000042691 -0.000040400 30 1 -0.000000840 0.000010941 0.000033985 31 6 0.000031920 0.000004445 -0.000000614 32 1 0.000000890 -0.000023006 -0.000027909 33 6 0.000050221 0.000016237 0.000012399 34 1 0.000024779 -0.000010221 0.000003337 35 6 0.000022865 -0.000053353 0.000005347 36 6 0.000007737 -0.000045440 -0.000007411 37 1 0.000032620 -0.000031472 0.000009377 38 6 0.000051239 -0.000020794 0.000001741 39 6 -0.000037518 0.000057940 -0.000008889 40 1 0.000016041 0.000018666 0.000006145 41 6 -0.000013429 0.000013217 -0.000004251 42 6 0.000003542 0.000000692 -0.000007870 43 8 -0.000014268 -0.000007800 -0.000021324 44 1 0.000020587 -0.000002731 0.000002474 45 1 -0.000000361 0.000002719 0.000003953 46 6 -0.000053991 0.000029362 -0.000008868 47 6 -0.000034274 -0.000029355 -0.000018274 48 1 -0.000015275 0.000028613 0.000004284 49 1 -0.000055228 0.000028060 0.000012836 50 6 -0.000002035 0.000014725 0.000009595 51 1 0.000029489 -0.000020900 0.000002740 52 1 -0.000008932 0.000017458 -0.000014207 53 1 -0.000039171 -0.000029158 -0.000000761 54 6 -0.000072047 -0.000016191 -0.000036591 55 6 -0.000123536 -0.000006004 -0.000016982 56 6 -0.000069317 0.000109066 -0.000017859 57 6 0.000048692 -0.000125522 0.000009060 58 1 -0.000088968 -0.000075992 -0.000028131 59 6 0.000100672 0.000020093 0.000003555 60 1 -0.000034689 0.000093462 0.000004846 61 6 0.000078709 0.000039350 0.000010480 62 1 0.000020122 -0.000096834 0.000010920 63 1 0.000100654 0.000087494 0.000025115 64 1 0.000150162 -0.000032963 0.000024269 65 6 -0.000011451 -0.000002964 0.000021819 66 6 0.000034671 -0.000022546 0.000003215 67 6 0.000009642 0.000017440 -0.000027499 68 1 -0.000013736 0.000017612 -0.000004607 69 1 -0.000016206 -0.000016711 -0.000020952 70 1 0.000016669 -0.000010539 -0.000000125 71 6 0.000018138 0.000008305 -0.000002933 72 1 0.000001602 0.000006096 -0.000017916 73 1 -0.000006145 0.000003221 -0.000009876 74 1 0.000005272 0.000004364 0.000020005 75 6 -0.000013840 0.000001542 0.000012395 76 1 -0.000000824 -0.000008364 -0.000084489 77 1 0.000037795 -0.000016469 -0.000007236 78 1 -0.000003233 0.000045507 0.000012136 79 6 -0.000017518 0.000009420 0.000013591 80 1 0.000024429 -0.000029588 0.000020046 81 1 -0.000036812 -0.000006180 0.000037022 82 1 -0.000006679 0.000033571 0.000000923 83 6 -0.000001783 0.000052984 -0.000001784 84 1 -0.000010581 -0.000010532 0.000011524 85 1 -0.000004380 0.000014950 0.000017666 86 1 0.000020557 -0.000010149 -0.000006642 87 6 -0.000008548 0.000023781 0.000008086 88 1 -0.000006858 0.000029169 -0.000001242 89 1 -0.000029605 -0.000008367 0.000026016 90 1 -0.000007182 -0.000003325 -0.000051395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150162 RMS 0.000031839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.14726 0.00006 0.00009 0.00021 0.00042 Eigenvalues --- 0.00050 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00111 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00200 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00304 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01450 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02981 Eigenvalues --- 0.03063 0.03280 0.03375 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.05000 Eigenvalues --- 0.05073 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06516 Eigenvalues --- 0.06699 0.06736 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07181 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08528 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10870 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12495 0.12607 Eigenvalues --- 0.12683 0.12772 0.13497 0.14337 0.14623 Eigenvalues --- 0.15221 0.15325 0.16063 0.16307 0.16939 Eigenvalues --- 0.17178 0.17568 0.18133 0.18226 0.18265 Eigenvalues --- 0.18408 0.18503 0.18551 0.19600 0.19663 Eigenvalues --- 0.19987 0.20258 0.20364 0.20746 0.21503 Eigenvalues --- 0.21701 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25386 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33639 0.36687 Eigenvalues --- 0.37768 0.39860 0.41040 0.41627 0.42267 Eigenvalues --- 0.42460 0.42581 0.44104 0.45579 0.47014 Eigenvalues --- 0.47838 0.49394 0.49532 0.52720 0.52764 Eigenvalues --- 0.54345 0.59110 0.60990 0.61839 0.62526 Eigenvalues --- 0.63610 0.65552 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71170 0.71319 Eigenvalues --- 0.71742 0.72095 0.72740 0.75060 0.75952 Eigenvalues --- 0.76219 0.76845 0.78426 0.79432 0.80457 Eigenvalues --- 0.80911 0.81332 0.81441 0.81538 0.81671 Eigenvalues --- 0.82357 0.83090 0.83133 0.83403 0.83974 Eigenvalues --- 0.84510 0.85116 0.85906 0.86192 0.87437 Eigenvalues --- 0.87504 0.87768 0.87860 0.88403 0.88783 Eigenvalues --- 0.89317 0.91969 0.93904 0.94680 0.96014 Eigenvalues --- 0.99166 0.99390 0.99907 1.02299 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09916 1.12191 Eigenvalues --- 1.16158 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49971 -0.46854 0.45954 -0.31671 0.22989 X43 Z46 Z4 Y4 Z48 1 -0.16977 -0.16520 0.12740 -0.11833 0.10717 RFO step: Lambda0=2.392901571D-09 Lambda=-8.48934198D-06. Linear search not attempted -- option 19 set. TrRot= -0.000075 0.000133 0.000642 -0.376782 -0.000192 0.376709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72726 -0.00001 0.00000 -0.00181 -0.00183 0.72544 Y1 1.15366 -0.00001 0.00000 -0.00550 -0.00541 1.14826 Z1 0.16617 0.00002 0.00000 0.00630 0.00699 0.17316 X2 1.00153 0.00001 0.00000 0.01468 0.01596 1.01749 Y2 1.66409 0.00002 0.00000 0.00884 0.00841 1.67250 Z2 -6.90459 0.00001 0.00000 0.00870 0.00940 -6.89519 X3 3.74299 0.00002 0.00000 -0.00011 -0.00014 3.74284 Y3 -0.46307 -0.00004 0.00000 -0.00219 -0.00236 -0.46543 Z3 -0.44454 0.00002 0.00000 0.00690 0.00824 -0.43630 X4 -0.89366 -0.00003 0.00000 0.00136 0.00119 -0.89247 Y4 -2.01107 0.00002 0.00000 -0.00624 -0.00606 -2.01713 Z4 -0.29601 -0.00002 0.00000 0.00549 0.00612 -0.28990 X5 2.37289 0.00000 0.00000 -0.00387 -0.00354 2.36935 Y5 4.43751 -0.00001 0.00000 -0.00374 -0.00381 4.43370 Z5 -0.45172 -0.00002 0.00000 0.01236 0.01311 -0.43861 X6 -2.23304 -0.00007 0.00000 -0.00094 -0.00064 -2.23367 Y6 2.97987 0.00001 0.00000 -0.00875 -0.00852 2.97135 Z6 -0.90017 0.00000 0.00000 -0.00244 -0.00241 -0.90258 X7 5.99497 0.00003 0.00000 0.00059 0.00049 5.99546 Y7 0.35197 -0.00004 0.00000 -0.00119 -0.00147 0.35051 Z7 0.28468 0.00001 0.00000 0.00343 0.00512 0.28980 X8 7.94884 -0.00001 0.00000 0.00516 0.00485 7.95370 Y8 -1.44580 0.00000 0.00000 0.00026 -0.00013 -1.44593 Z8 0.75682 0.00000 0.00000 -0.01011 -0.00794 0.74888 X9 10.26930 0.00001 0.00000 0.00476 0.00437 10.27367 Y9 -0.53542 0.00002 0.00000 0.00065 0.00014 -0.53528 Z9 1.56157 0.00001 0.00000 -0.00957 -0.00705 1.55452 X10 11.76879 -0.00003 0.00000 0.00809 0.00753 11.77632 Y10 -1.86431 0.00005 0.00000 0.00152 0.00093 -1.86338 Z10 1.96956 0.00000 0.00000 -0.01912 -0.01624 1.95332 X11 10.80210 -0.00003 0.00000 0.00043 0.00017 10.80227 Y11 2.03859 0.00001 0.00000 0.00021 -0.00031 2.03828 Z11 1.86017 0.00000 0.00000 0.00243 0.00486 1.86503 X12 8.95815 0.00004 0.00000 -0.00313 -0.00317 8.95498 Y12 3.77310 -0.00002 0.00000 -0.00056 -0.00098 3.77212 Z12 1.31236 0.00002 0.00000 0.01235 0.01433 1.32669 X13 9.32302 0.00001 0.00000 -0.00606 -0.00599 9.31704 Y13 5.78450 -0.00002 0.00000 -0.00062 -0.00106 5.78345 Z13 1.46666 0.00001 0.00000 0.01986 0.02176 1.48842 X14 6.54611 0.00000 0.00000 -0.00281 -0.00277 6.54333 Y14 2.95709 -0.00002 0.00000 -0.00140 -0.00170 2.95539 Z14 0.55531 0.00000 0.00000 0.01209 0.01370 0.56901 X15 4.73416 0.00001 0.00000 -0.00478 -0.00448 4.72968 Y15 4.86148 0.00000 0.00000 -0.00189 -0.00210 4.85938 Z15 -0.12525 0.00000 0.00000 0.01633 0.01747 -0.10778 X16 5.47153 -0.00001 0.00000 -0.00668 -0.00619 5.46534 Y16 6.76056 -0.00001 0.00000 -0.00051 -0.00080 6.75976 Z16 -0.41304 0.00000 0.00000 0.02090 0.02204 -0.39101 X17 0.66356 -0.00004 0.00000 -0.00315 -0.00250 0.66106 Y17 6.38227 -0.00001 0.00000 -0.00406 -0.00408 6.37819 Z17 -1.46381 0.00000 0.00000 0.01088 0.01119 -1.45262 X18 0.62599 0.00000 0.00000 0.00451 0.00551 0.63150 Y18 6.08018 0.00001 0.00000 0.00012 -0.00004 6.08014 Z18 -3.51539 0.00004 0.00000 0.01025 0.01057 -3.50481 X19 1.34060 0.00002 0.00000 -0.00836 -0.00761 1.33299 Y19 9.12355 -0.00003 0.00000 -0.00447 -0.00449 9.11906 Z19 -0.89870 0.00002 0.00000 0.01850 0.01874 -0.87997 X20 3.16127 -0.00004 0.00000 -0.00558 -0.00465 3.15662 Y20 9.61734 -0.00001 0.00000 -0.00084 -0.00106 9.61628 Z20 -1.73591 0.00002 0.00000 0.02692 0.02745 -1.70846 X21 1.50225 0.00000 0.00000 -0.01710 -0.01670 1.48555 Y21 9.38197 -0.00001 0.00000 -0.00791 -0.00780 9.37417 Z21 1.15091 -0.00004 0.00000 0.01953 0.01977 1.17069 X22 -0.69884 -0.00002 0.00000 -0.00558 -0.00452 -0.70335 Y22 10.87487 0.00001 0.00000 -0.00478 -0.00474 10.87014 Z22 -1.97178 -0.00001 0.00000 0.01280 0.01254 -1.95924 X23 -0.68018 0.00000 0.00000 0.00398 0.00541 -0.67477 Y23 10.74650 0.00001 0.00000 -0.00066 -0.00076 10.74574 Z23 -4.03942 0.00005 0.00000 0.01273 0.01249 -4.02693 X24 -0.24700 -0.00002 0.00000 -0.01012 -0.00900 -0.25600 Y24 12.83048 -0.00004 0.00000 -0.00531 -0.00526 12.82521 Z24 -1.48831 -0.00001 0.00000 0.01868 0.01837 -1.46993 X25 -3.32676 0.00004 0.00000 -0.00906 -0.00821 -3.33497 Y25 10.18666 0.00000 0.00000 -0.00972 -0.00942 10.17724 Z25 -0.99502 0.00001 0.00000 -0.00058 -0.00125 -0.99627 X26 -4.75048 0.00000 0.00000 -0.00682 -0.00574 -4.75622 Y26 11.41621 0.00000 0.00000 -0.01039 -0.01004 11.40616 Z26 -1.84495 0.00000 0.00000 -0.00529 -0.00631 -1.85126 X27 -3.40483 0.00000 0.00000 -0.01900 -0.01850 -3.42333 Y27 10.50099 -0.00001 0.00000 -0.01298 -0.01253 10.48847 Z27 1.05122 -0.00004 0.00000 -0.00052 -0.00123 1.04999 X28 -3.98779 -0.00002 0.00000 -0.00309 -0.00235 -3.99013 Y28 7.42511 0.00001 0.00000 -0.00966 -0.00935 7.41575 Z28 -1.55442 -0.00001 0.00000 -0.00760 -0.00819 -1.56262 X29 -5.83119 0.00005 0.00000 -0.00672 -0.00615 -5.83734 Y29 6.98571 0.00004 0.00000 -0.01189 -0.01139 6.97433 Z29 -0.73317 -0.00004 0.00000 -0.01739 -0.01829 -0.75146 X30 -4.11834 0.00000 0.00000 0.00701 0.00810 -4.11024 Y30 7.12571 0.00001 0.00000 -0.00717 -0.00700 7.11871 Z30 -3.60077 0.00003 0.00000 -0.00853 -0.00913 -3.60990 X31 -1.95600 0.00003 0.00000 -0.00597 -0.00554 -1.96155 Y31 5.71011 0.00000 0.00000 -0.00861 -0.00837 5.70174 Z31 -0.45739 0.00000 0.00000 -0.00020 -0.00031 -0.45770 X32 -1.92478 0.00000 0.00000 -0.01493 -0.01486 -1.93965 Y32 5.95136 -0.00002 0.00000 -0.01025 -0.00987 5.94149 Z32 1.60469 -0.00003 0.00000 0.00010 -0.00002 1.60467 X33 -4.34661 0.00005 0.00000 0.00239 0.00275 -4.34386 Y33 1.99344 0.00002 0.00000 -0.01114 -0.01081 1.98263 Z33 -1.59202 0.00001 0.00000 -0.00921 -0.00949 -1.60151 X34 -5.93024 0.00002 0.00000 0.00264 0.00315 -5.92709 Y34 3.25084 -0.00001 0.00000 -0.01286 -0.01244 3.23840 Z34 -1.96159 0.00000 0.00000 -0.01569 -0.01634 -1.97793 X35 -4.83652 0.00002 0.00000 0.00525 0.00548 -4.83104 Y35 -0.63374 -0.00005 0.00000 -0.01191 -0.01157 -0.64532 Z35 -1.99683 0.00001 0.00000 -0.00724 -0.00741 -2.00425 X36 -7.21933 0.00001 0.00000 0.00811 0.00848 -7.21085 Y36 -1.23896 -0.00005 0.00000 -0.01578 -0.01534 -1.25430 Z36 -3.00005 -0.00001 0.00000 -0.01200 -0.01256 -3.01261 X37 -8.56455 0.00003 0.00000 0.00857 0.00911 -8.55544 Y37 0.26722 -0.00003 0.00000 -0.01724 -0.01672 0.25050 Z37 -3.35058 0.00001 0.00000 -0.01966 -0.02056 -3.37114 X38 -7.81927 0.00005 0.00000 0.00999 0.01028 -7.80899 Y38 -3.70462 -0.00002 0.00000 -0.01745 -0.01700 -3.72162 Z38 -3.51604 0.00000 0.00000 -0.00550 -0.00600 -3.52204 X39 -5.99433 -0.00004 0.00000 0.00916 0.00923 -5.98510 Y39 -5.57168 0.00006 0.00000 -0.01587 -0.01552 -5.58720 Z39 -3.10889 -0.00001 0.00000 0.00567 0.00564 -3.10324 X40 -6.49282 0.00002 0.00000 0.01080 0.01083 -6.48199 Y40 -7.49057 0.00002 0.00000 -0.01774 -0.01739 -7.50795 Z40 -3.60626 0.00001 0.00000 0.01129 0.01130 -3.59496 X41 -3.60188 -0.00001 0.00000 0.00666 0.00660 -3.59528 Y41 -5.08978 0.00001 0.00000 -0.01200 -0.01176 -5.10154 Z41 -2.14503 0.00000 0.00000 0.00947 0.00983 -2.13519 X42 -3.02877 0.00000 0.00000 0.00425 0.00425 -3.02451 Y42 -2.54453 0.00000 0.00000 -0.00973 -0.00948 -2.55401 Z42 -1.45288 -0.00001 0.00000 0.00230 0.00258 -1.45030 X43 0.48990 -0.00001 0.00000 -0.00755 -0.00808 0.48181 Y43 1.36378 -0.00001 0.00000 -0.00842 -0.00810 1.35568 Z43 3.12831 -0.00002 0.00000 0.00617 0.00680 3.13512 X44 -9.65429 0.00002 0.00000 0.01207 0.01245 -9.64184 Y44 -4.20931 0.00000 0.00000 -0.02040 -0.01987 -4.22917 Z44 -4.26676 0.00000 0.00000 -0.00846 -0.00924 -4.27600 X45 12.65743 0.00000 0.00000 0.00025 -0.00008 12.65735 Y45 2.63563 0.00000 0.00000 0.00059 -0.00002 2.63562 Z45 2.48351 0.00000 0.00000 0.00259 0.00531 2.48882 X46 -2.44462 -0.00005 0.00000 -0.02432 -0.02534 -2.46996 Y46 -2.26740 0.00003 0.00000 0.00304 0.00367 -2.26374 Z46 4.41040 -0.00001 0.00000 -0.00419 -0.00383 4.40657 X47 -0.30904 -0.00003 0.00000 -0.01806 -0.01920 -0.32823 Y47 -1.13086 -0.00003 0.00000 -0.01145 -0.01091 -1.14177 Z47 5.47814 -0.00002 0.00000 -0.00100 -0.00034 5.47780 X48 -2.20481 -0.00002 0.00000 -0.03592 -0.03696 -2.24176 Y48 -4.16285 0.00003 0.00000 0.00263 0.00319 -4.15966 Z48 3.69043 0.00000 0.00000 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-9.85556 0.00008 0.00000 -0.00342 -0.00403 -9.85959 Y61 0.48191 0.00004 0.00000 0.05560 0.05668 0.53859 Z61 3.22157 0.00001 0.00000 -0.00750 -0.00866 3.21291 X62 -8.33608 0.00002 0.00000 0.02016 0.01970 -8.31638 Y62 4.19935 -0.00010 0.00000 0.04324 0.04425 4.24360 Z62 3.85393 0.00001 0.00000 0.00648 0.00533 3.85926 X63 -10.81914 0.00010 0.00000 -0.02882 -0.02961 -10.84875 Y63 -3.42128 0.00009 0.00000 0.06406 0.06516 -3.35611 Z63 2.61417 0.00003 0.00000 -0.01947 -0.02053 2.59364 X64 -11.75082 0.00015 0.00000 0.00214 0.00164 -11.74918 Y64 1.16242 -0.00003 0.00000 0.06958 0.07076 1.23319 Z64 2.84678 0.00002 0.00000 -0.00864 -0.01019 2.83658 X65 -1.62891 -0.00001 0.00000 0.00876 0.00851 -1.62040 Y65 -7.21385 0.00000 0.00000 -0.00905 -0.00893 -7.22278 Z65 -1.96525 0.00002 0.00000 0.01897 0.01983 -1.94542 X66 7.51928 0.00003 0.00000 0.00977 0.00933 7.52861 Y66 -4.27720 -0.00002 0.00000 0.00205 0.00165 -4.27555 Z66 0.31784 0.00000 0.00000 -0.02569 -0.02340 0.29444 X67 -0.92919 0.00001 0.00000 0.01108 0.01030 -0.91889 Y67 -7.78059 0.00002 0.00000 0.00310 0.00335 -7.77724 Z67 0.79608 -0.00003 0.00000 0.02081 0.02184 0.81792 X68 0.35944 -0.00001 0.00000 0.01695 0.01603 0.37547 Y68 -9.39566 0.00002 0.00000 0.00811 0.00828 -9.38738 Z68 0.87454 0.00000 0.00000 0.02590 0.02727 0.90181 X69 0.03118 -0.00002 0.00000 0.00505 0.00423 0.03540 Y69 -6.18155 -0.00002 0.00000 0.00929 0.00954 -6.17201 Z69 1.65760 -0.00002 0.00000 0.01611 0.01720 1.67480 X70 -2.61225 0.00002 0.00000 0.01291 0.01189 -2.60036 Y70 -8.25476 -0.00001 0.00000 -0.00007 0.00039 -8.25437 Z70 1.90119 0.00000 0.00000 0.02221 0.02297 1.92415 X71 0.74846 0.00002 0.00000 0.00658 0.00665 0.75511 Y71 -6.41863 0.00001 0.00000 -0.01176 -0.01192 -6.43055 Z71 -3.43739 0.00000 0.00000 0.01373 0.01496 -3.42243 X72 1.55662 0.00000 0.00000 0.00423 0.00429 1.56092 Y72 -4.69299 0.00001 0.00000 -0.00647 -0.00664 -4.69963 Z72 -2.66493 -0.00002 0.00000 0.00453 0.00579 -2.65914 X73 2.17540 -0.00001 0.00000 0.00932 0.00926 2.18466 Y73 -7.91027 0.00000 0.00000 -0.00862 -0.00888 -7.91915 Z73 -3.32314 -0.00001 0.00000 0.01973 0.02132 -3.30182 X74 0.29673 0.00001 0.00000 0.00443 0.00488 0.30161 Y74 -6.11169 0.00000 0.00000 -0.02209 -0.02236 -6.13405 Z74 -5.43258 0.00002 0.00000 0.01264 0.01377 -5.41880 X75 5.25116 -0.00001 0.00000 0.01678 0.01600 5.26716 Y75 -5.22227 0.00000 0.00000 -0.01130 -0.01142 -5.23369 Z75 1.87278 0.00001 0.00000 -0.02379 -0.02184 1.85095 X76 5.60820 0.00000 0.00000 0.02303 0.02190 5.63011 Y76 -4.96141 -0.00001 0.00000 -0.02292 -0.02292 -4.98432 Z76 3.89476 -0.00008 0.00000 -0.02356 -0.02156 3.87320 X77 3.52982 0.00004 0.00000 0.01390 0.01327 3.54309 Y77 -4.22225 -0.00002 0.00000 -0.01059 -0.01062 -4.23287 Z77 1.36579 -0.00001 0.00000 -0.01221 -0.01063 1.35516 X78 4.95723 0.00000 0.00000 0.01849 0.01762 4.97484 Y78 -7.24023 0.00005 0.00000 -0.00958 -0.00970 -7.24993 Z78 1.53019 0.00001 0.00000 -0.03510 -0.03306 1.49714 X79 7.08161 -0.00002 0.00000 0.00052 0.00056 7.08217 Y79 -4.70278 0.00001 0.00000 0.01855 0.01799 -4.68479 Z79 -2.52830 0.00001 0.00000 -0.02679 -0.02455 -2.55284 X80 5.48638 0.00002 0.00000 -0.00532 -0.00508 5.48130 Y80 -3.59918 -0.00003 0.00000 0.01807 0.01758 -3.58160 Z80 -3.21740 0.00002 0.00000 -0.01408 -0.01220 -3.22960 X81 8.76897 -0.00004 0.00000 -0.00504 -0.00477 8.76420 Y81 -4.16109 -0.00001 0.00000 0.03015 0.02939 -4.13171 Z81 -3.59435 0.00004 0.00000 -0.02963 -0.02712 -3.62148 X82 6.69890 -0.00001 0.00000 0.00506 0.00502 6.70392 Y82 -6.70053 0.00003 0.00000 0.01977 0.01921 -6.68132 Z82 -2.89911 0.00000 0.00000 -0.03784 -0.03553 -2.93464 X83 -2.59239 0.00000 0.00000 0.01118 0.01096 -2.58144 Y83 -9.69147 0.00005 0.00000 -0.01503 -0.01493 -9.70640 Z83 -3.13175 0.00000 0.00000 0.03002 0.03088 -3.10086 X84 -4.20920 -0.00001 0.00000 0.01266 0.01219 -4.19701 Y84 -10.46571 -0.00001 0.00000 -0.01258 -0.01229 -10.47800 Z84 -2.10250 0.00001 0.00000 0.03428 0.03491 -2.06759 X85 -3.12155 0.00000 0.00000 0.00966 0.00981 -3.11174 Y85 -9.46101 0.00001 0.00000 -0.02396 -0.02396 -9.48497 Z85 -5.11627 0.00002 0.00000 0.02945 0.03020 -5.08606 X86 -1.07778 0.00002 0.00000 0.01292 0.01258 -1.06521 Y86 -11.09335 -0.00001 0.00000 -0.01290 -0.01290 -11.10624 Z86 -3.04761 -0.00001 0.00000 0.03483 0.03607 -3.01154 X87 9.81707 -0.00001 0.00000 0.01568 0.01499 9.83206 Y87 -5.86967 0.00002 0.00000 0.00216 0.00165 -5.86802 Z87 1.09478 0.00001 0.00000 -0.04356 -0.04075 1.05403 X88 9.38954 -0.00001 0.00000 0.01880 0.01803 9.40757 Y88 -7.86195 0.00003 0.00000 0.00344 0.00294 -7.85901 Z88 0.75310 0.00000 0.00000 -0.05492 -0.05204 0.70106 X89 11.50347 -0.00003 0.00000 0.01101 0.01055 11.51403 Y89 -5.40145 -0.00001 0.00000 0.01290 0.01219 -5.38926 Z89 -0.00442 0.00003 0.00000 -0.04614 -0.04305 -0.04747 X90 10.25979 -0.00001 0.00000 0.02186 0.02083 10.28062 Y90 -5.65938 0.00000 0.00000 -0.00982 -0.01022 -5.66960 Z90 3.10349 -0.00005 0.00000 -0.04373 -0.04084 3.06264 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.070762 0.001800 NO RMS Displacement 0.016948 0.001200 NO Predicted change in Energy=-4.821508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.363126 0.619547 0.087858 2 17 0 0.529425 0.866608 -3.654177 3 8 0 1.987267 -0.187455 -0.218261 4 8 0 -0.439436 -1.083456 -0.145638 5 7 0 1.180581 2.381153 -0.247918 6 7 0 -1.228743 1.529918 -0.498641 7 6 0 3.163256 0.284637 0.167998 8 6 0 4.227088 -0.631102 0.425321 9 6 0 5.436920 -0.107418 0.853374 10 1 0 6.252293 -0.783227 1.075200 11 6 0 5.673463 1.263943 1.006159 12 6 0 4.669563 2.148008 0.707514 13 1 0 4.827655 3.218537 0.783945 14 6 0 3.409569 1.672726 0.304112 15 6 0 2.421074 2.646649 -0.068556 16 1 0 2.779870 3.662422 -0.225991 17 6 0 0.248125 3.376553 -0.798947 18 1 0 0.243297 3.208265 -1.883436 19 6 0 0.556982 4.840051 -0.507903 20 1 0 1.515778 5.128842 -0.943821 21 1 0 0.627573 4.987637 0.576323 22 6 0 -0.545633 5.727451 -1.093384 23 1 0 -0.522507 5.651886 -2.186790 24 1 0 -0.342449 6.771252 -0.843099 25 6 0 -1.928972 5.322582 -0.587533 26 1 0 -2.698345 5.945013 -1.050025 27 1 0 -1.986709 5.495872 0.493425 28 6 0 -2.228639 3.848482 -0.875090 29 1 0 -3.200770 3.588728 -0.448691 30 1 0 -2.281386 3.679267 -1.957234 31 6 0 -1.130809 2.980686 -0.276246 32 1 0 -1.129107 3.118061 0.813900 33 6 0 -2.326643 0.968910 -0.869262 34 1 0 -3.183515 1.605249 -1.079095 35 6 0 -2.540122 -0.430997 -1.070456 36 6 0 -3.785958 -0.797115 -1.607462 37 1 0 -4.520740 -0.025060 -1.808435 38 6 0 -4.060448 -2.114413 -1.866226 39 6 0 -3.066419 -3.069130 -1.630238 40 1 0 -3.296361 -4.095601 -1.882107 41 6 0 -1.813156 -2.768270 -1.113915 42 6 0 -1.554965 -1.408130 -0.762781 43 8 0 0.222321 0.739923 1.653455 44 1 0 -5.019381 -2.416658 -2.267632 45 1 0 6.643059 1.613394 1.338294 46 6 0 -1.283320 -1.216505 2.336412 47 6 0 -0.171992 -0.582663 2.903448 48 1 0 -1.129487 -2.219092 1.964217 49 1 0 0.743665 -1.164021 2.832010 50 6 0 -0.221683 0.319479 4.102946 51 1 0 -1.164438 0.853861 4.199047 52 1 0 -0.084572 -0.292423 4.998993 53 1 0 0.597673 1.039551 4.060097 54 6 0 -2.622362 -0.718927 2.193499 55 6 0 -2.951180 0.649872 2.239586 56 6 0 -3.632230 -1.640699 1.857945 57 6 0 -4.244568 1.069307 1.976657 58 1 0 -2.182298 1.386321 2.433770 59 6 0 -4.926085 -1.218547 1.615276 60 1 0 -3.382155 -2.693140 1.782591 61 6 0 -5.234255 0.138521 1.670474 62 1 0 -4.480567 2.126616 1.998039 63 1 0 -5.691868 -1.940674 1.359715 64 1 0 -6.243977 0.473037 1.462680 65 6 0 -0.734419 -3.856863 -0.997410 66 6 0 4.049903 -2.136911 0.197955 67 6 0 -0.362279 -4.124924 0.469513 68 1 0 0.348451 -4.954883 0.525552 69 1 0 0.113699 -3.256023 0.917444 70 1 0 -1.247016 -4.399384 1.052680 71 6 0 0.513317 -3.406200 -1.776464 72 1 0 0.908971 -2.473721 -1.379092 73 1 0 1.293459 -4.169475 -1.701238 74 1 0 0.274363 -3.266708 -2.835571 75 6 0 2.864985 -2.673057 1.020222 76 1 0 3.047030 -2.525201 2.090023 77 1 0 1.938139 -2.174462 0.748126 78 1 0 2.744413 -3.745995 0.842367 79 6 0 3.828700 -2.374784 -1.307831 80 1 0 2.965864 -1.820915 -1.675870 81 1 0 4.712382 -2.059957 -1.871486 82 1 0 3.662433 -3.438843 -1.500832 83 6 0 -1.198720 -5.191932 -1.598921 84 1 0 -2.043568 -5.621415 -1.052695 85 1 0 -1.477097 -5.093348 -2.651945 86 1 0 -0.374095 -5.906998 -1.540459 87 6 0 5.292121 -2.937625 0.614211 88 1 0 5.101224 -3.999371 0.436306 89 1 0 6.177080 -2.662274 0.033536 90 1 0 5.520319 -2.815376 1.677284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899771 0.0754871 0.0562238 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.7143802776 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.5993623700 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02222 SCF Done: E(RwB97XD) = -3383.94265935 A.U. after 17 cycles Convg = 0.9574D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000003333 -0.000005478 -0.000023364 2 17 0.000017961 0.000026460 0.000014274 3 8 -0.000006064 0.000020709 0.000007103 4 8 -0.000013741 0.000043226 -0.000016083 5 7 -0.000006410 -0.000010035 0.000003714 6 7 -0.000024322 -0.000003720 0.000036563 7 6 0.000016494 -0.000019338 0.000006343 8 6 -0.000021481 -0.000005835 -0.000003596 9 6 0.000012524 0.000012585 0.000010755 10 1 -0.000017541 0.000052752 0.000001632 11 6 -0.000024897 -0.000015856 -0.000002119 12 6 0.000032836 -0.000021593 0.000017611 13 1 0.000002612 -0.000021851 0.000003368 14 6 0.000007403 -0.000016063 0.000004050 15 6 0.000004249 -0.000001314 0.000005125 16 1 -0.000011303 -0.000004321 0.000001325 17 6 -0.000002557 0.000009779 0.000000316 18 1 -0.000000176 -0.000008925 0.000002943 19 6 0.000001468 0.000005362 0.000006110 20 1 -0.000007038 -0.000011847 0.000009850 21 1 -0.000003305 -0.000003436 -0.000012844 22 6 -0.000006081 0.000000396 -0.000004200 23 1 0.000000698 0.000005330 0.000024361 24 1 -0.000008481 -0.000003903 -0.000002353 25 6 0.000018490 0.000013163 0.000006354 26 1 0.000008583 0.000005429 0.000002081 27 1 -0.000000476 -0.000005262 -0.000021865 28 6 -0.000008599 -0.000018930 -0.000004083 29 1 0.000024658 0.000001917 -0.000008869 30 1 0.000005775 0.000006458 0.000020966 31 6 -0.000004599 -0.000005745 -0.000000793 32 1 -0.000000137 -0.000006128 -0.000018076 33 6 0.000002651 -0.000015072 -0.000000468 34 1 0.000018734 0.000021235 0.000006838 35 6 0.000007536 -0.000028654 -0.000014986 36 6 0.000005130 -0.000014975 -0.000008378 37 1 0.000013245 -0.000009872 0.000002404 38 6 0.000014207 0.000006630 -0.000002720 39 6 -0.000015626 0.000017679 -0.000007382 40 1 0.000017918 -0.000005171 0.000000743 41 6 -0.000004106 0.000000035 -0.000003674 42 6 0.000009120 0.000005229 -0.000002445 43 8 -0.000005708 -0.000006933 -0.000008641 44 1 0.000004976 0.000001153 -0.000001695 45 1 0.000000824 -0.000000317 0.000004084 46 6 -0.000014519 0.000022484 0.000009100 47 6 -0.000034173 -0.000025263 -0.000012746 48 1 -0.000006046 0.000045733 0.000010517 49 1 -0.000031359 0.000022027 0.000001167 50 6 -0.000012290 -0.000004628 -0.000006278 51 1 0.000015478 -0.000012680 -0.000000165 52 1 -0.000008222 0.000008237 -0.000011559 53 1 -0.000017037 -0.000017424 -0.000004804 54 6 -0.000028600 0.000001702 -0.000013924 55 6 -0.000042160 -0.000031417 -0.000006865 56 6 -0.000012023 0.000048749 -0.000011109 57 6 0.000004198 -0.000056807 -0.000005288 58 1 -0.000047152 -0.000052387 -0.000014579 59 6 0.000038376 0.000037492 0.000001832 60 1 -0.000034384 0.000074524 0.000004777 61 6 0.000048378 -0.000001869 0.000009153 62 1 0.000013588 -0.000063370 -0.000004176 63 1 0.000051832 0.000050263 0.000013985 64 1 0.000064137 -0.000017558 0.000010075 65 6 -0.000000038 0.000009045 0.000004900 66 6 0.000006955 -0.000007744 -0.000003236 67 6 0.000004914 0.000024503 -0.000015304 68 1 -0.000007017 0.000006513 -0.000006459 69 1 -0.000012571 -0.000080134 -0.000014733 70 1 0.000016478 -0.000010967 0.000005097 71 6 0.000011626 0.000017188 -0.000017014 72 1 -0.000018424 -0.000016337 -0.000005441 73 1 0.000000947 0.000005898 -0.000012178 74 1 0.000008950 -0.000002577 0.000020820 75 6 -0.000010147 0.000010204 -0.000006940 76 1 0.000007832 -0.000004724 -0.000054808 77 1 0.000049613 -0.000070596 0.000025242 78 1 0.000002225 0.000038930 0.000010459 79 6 -0.000015386 0.000004764 0.000011921 80 1 0.000046167 -0.000034840 0.000024461 81 1 -0.000034014 -0.000007375 0.000038128 82 1 -0.000008897 0.000037496 0.000006548 83 6 -0.000000757 0.000030960 -0.000004673 84 1 -0.000011711 0.000006162 0.000002179 85 1 0.000003333 0.000003716 0.000001679 86 1 0.000010800 -0.000008402 -0.000001758 87 6 -0.000007843 0.000006750 0.000008216 88 1 -0.000007298 0.000039234 0.000002988 89 1 -0.000030311 -0.000005931 0.000030308 90 1 -0.000005558 -0.000004498 -0.000049792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080134 RMS 0.000020463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14725 0.00005 0.00009 0.00021 0.00042 Eigenvalues --- 0.00050 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00111 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00200 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00304 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01450 0.01543 0.01600 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02982 Eigenvalues --- 0.03063 0.03279 0.03375 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.04999 Eigenvalues --- 0.05072 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06516 Eigenvalues --- 0.06699 0.06736 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07182 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08529 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10869 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12495 0.12607 Eigenvalues --- 0.12683 0.12772 0.13498 0.14337 0.14623 Eigenvalues --- 0.15221 0.15325 0.16063 0.16307 0.16939 Eigenvalues --- 0.17179 0.17567 0.18133 0.18226 0.18265 Eigenvalues --- 0.18407 0.18502 0.18551 0.19601 0.19663 Eigenvalues --- 0.19987 0.20257 0.20364 0.20746 0.21503 Eigenvalues --- 0.21700 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25386 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33639 0.36686 Eigenvalues --- 0.37768 0.39860 0.41041 0.41627 0.42266 Eigenvalues --- 0.42459 0.42582 0.44102 0.45579 0.47014 Eigenvalues --- 0.47837 0.49394 0.49532 0.52719 0.52764 Eigenvalues --- 0.54345 0.59110 0.60990 0.61841 0.62526 Eigenvalues --- 0.63610 0.65553 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71171 0.71319 Eigenvalues --- 0.71742 0.72095 0.72740 0.75061 0.75952 Eigenvalues --- 0.76219 0.76845 0.78427 0.79432 0.80457 Eigenvalues --- 0.80911 0.81331 0.81442 0.81539 0.81671 Eigenvalues --- 0.82357 0.83090 0.83133 0.83403 0.83974 Eigenvalues --- 0.84510 0.85117 0.85906 0.86192 0.87437 Eigenvalues --- 0.87504 0.87768 0.87861 0.88403 0.88782 Eigenvalues --- 0.89317 0.91969 0.93904 0.94680 0.96014 Eigenvalues --- 0.99166 0.99390 0.99907 1.02298 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09917 1.12191 Eigenvalues --- 1.16158 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49973 -0.46853 0.45952 -0.31669 0.22995 X43 Z46 Z4 Y4 Z48 1 -0.16975 -0.16518 0.12741 -0.11832 0.10720 RFO step: Lambda0=3.483187377D-09 Lambda=-3.29963159D-06. Linear search not attempted -- option 19 set. TrRot= -0.000006 0.000280 0.000393 -0.219148 -0.000110 0.219108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72544 0.00000 0.00000 -0.00135 -0.00133 0.72411 Y1 1.14826 -0.00001 0.00000 -0.00379 -0.00353 1.14473 Z1 0.17316 -0.00002 0.00000 0.00254 0.00299 0.17615 X2 1.01749 0.00002 0.00000 0.01330 0.01410 1.03159 Y2 1.67250 0.00003 0.00000 0.01335 0.01343 1.68593 Z2 -6.89519 0.00001 0.00000 0.00670 0.00716 -6.88803 X3 3.74284 -0.00001 0.00000 -0.00008 -0.00006 3.74278 Y3 -0.46543 0.00002 0.00000 -0.00156 -0.00144 -0.46687 Z3 -0.43630 0.00001 0.00000 0.00384 0.00465 -0.43166 X4 -0.89247 -0.00001 0.00000 0.00068 0.00062 -0.89185 Y4 -2.01713 0.00004 0.00000 -0.00416 -0.00385 -2.02098 Z4 -0.28990 -0.00002 0.00000 0.00138 0.00173 -0.28817 X5 2.36935 -0.00001 0.00000 -0.00316 -0.00294 2.36641 Y5 4.43370 -0.00001 0.00000 -0.00245 -0.00228 4.43142 Z5 -0.43861 0.00000 0.00000 0.00621 0.00675 -0.43185 X6 -2.23367 -0.00002 0.00000 -0.00152 -0.00131 -2.23499 Y6 2.97135 0.00000 0.00000 -0.00584 -0.00549 2.96586 Z6 -0.90258 0.00004 0.00000 -0.00054 -0.00046 -0.90304 X7 5.99546 0.00002 0.00000 0.00003 0.00001 5.99547 Y7 0.35051 -0.00002 0.00000 -0.00042 -0.00037 0.35013 Z7 0.28980 0.00001 0.00000 0.00213 0.00315 0.29295 X8 7.95370 -0.00002 0.00000 0.00266 0.00252 7.95621 Y8 -1.44593 -0.00001 0.00000 0.00096 0.00094 -1.44499 Z8 0.74888 0.00000 0.00000 -0.00377 -0.00249 0.74638 X9 10.27367 0.00001 0.00000 0.00220 0.00201 10.27567 Y9 -0.53528 0.00001 0.00000 0.00208 0.00198 -0.53330 Z9 1.55452 0.00001 0.00000 -0.00366 -0.00215 1.55236 X10 11.77632 -0.00002 0.00000 0.00430 0.00401 11.78033 Y10 -1.86338 0.00005 0.00000 0.00344 0.00329 -1.86009 Z10 1.95332 0.00000 0.00000 -0.00760 -0.00591 1.94742 X11 10.80227 -0.00002 0.00000 -0.00044 -0.00057 10.80170 Y11 2.03828 -0.00002 0.00000 0.00194 0.00183 2.04011 Z11 1.86503 0.00000 0.00000 0.00131 0.00281 1.86784 X12 8.95498 0.00003 0.00000 -0.00255 -0.00254 8.95244 Y12 3.77212 -0.00002 0.00000 0.00089 0.00084 3.77296 Z12 1.32669 0.00002 0.00000 0.00561 0.00687 1.33356 X13 9.31704 0.00000 0.00000 -0.00446 -0.00439 9.31264 Y13 5.78345 -0.00002 0.00000 0.00094 0.00089 5.78433 Z13 1.48842 0.00000 0.00000 0.00865 0.00990 1.49832 X14 6.54333 0.00001 0.00000 -0.00218 -0.00213 6.54121 Y14 2.95539 -0.00002 0.00000 -0.00033 -0.00030 2.95509 Z14 0.56901 0.00000 0.00000 0.00573 0.00675 0.57576 X15 4.72968 0.00000 0.00000 -0.00366 -0.00346 4.72622 Y15 4.85938 0.00000 0.00000 -0.00105 -0.00096 4.85842 Z15 -0.10778 0.00001 0.00000 0.00775 0.00853 -0.09925 X16 5.46534 -0.00001 0.00000 -0.00516 -0.00485 5.46049 Y16 6.75976 0.00000 0.00000 -0.00023 -0.00017 6.75958 Z16 -0.39101 0.00000 0.00000 0.00959 0.01040 -0.38060 X17 0.66106 0.00000 0.00000 -0.00316 -0.00275 0.65831 Y17 6.37819 0.00001 0.00000 -0.00328 -0.00306 6.37514 Z17 -1.45262 0.00000 0.00000 0.00479 0.00510 -1.44752 X18 0.63150 0.00000 0.00000 0.00073 0.00134 0.63284 Y18 6.08014 -0.00001 0.00000 -0.00257 -0.00240 6.07774 Z18 -3.50481 0.00000 0.00000 0.00466 0.00497 -3.49984 X19 1.33299 0.00000 0.00000 -0.00626 -0.00581 1.32719 Y19 9.11906 0.00001 0.00000 -0.00305 -0.00285 9.11621 Z19 -0.87997 0.00001 0.00000 0.00719 0.00750 -0.87246 X20 3.15662 -0.00001 0.00000 -0.00483 -0.00427 3.15235 Y20 9.61628 -0.00001 0.00000 -0.00157 -0.00145 9.61483 Z20 -1.70846 0.00001 0.00000 0.01128 0.01178 -1.69668 X21 1.48555 0.00000 0.00000 -0.01085 -0.01060 1.47495 Y21 9.37417 0.00000 0.00000 -0.00361 -0.00336 9.37081 Z21 1.17069 -0.00001 0.00000 0.00755 0.00788 1.17857 X22 -0.70335 -0.00001 0.00000 -0.00520 -0.00457 -0.70792 Y22 10.87014 0.00000 0.00000 -0.00424 -0.00398 10.86615 Z22 -1.95924 0.00000 0.00000 0.00334 0.00340 -1.95584 X23 -0.67477 0.00000 0.00000 -0.00055 0.00031 -0.67446 Y23 10.74574 0.00001 0.00000 -0.00348 -0.00327 10.74247 Z23 -4.02693 0.00002 0.00000 0.00344 0.00350 -4.02343 X24 -0.25600 -0.00001 0.00000 -0.00797 -0.00730 -0.26330 Y24 12.82521 0.00000 0.00000 -0.00405 -0.00379 12.82142 Z24 -1.46993 0.00000 0.00000 0.00497 0.00503 -1.46490 X25 -3.33497 0.00002 0.00000 -0.00671 -0.00620 -3.34117 Y25 10.17724 0.00001 0.00000 -0.00658 -0.00619 10.17105 Z25 -0.99627 0.00001 0.00000 -0.00265 -0.00286 -0.99913 X26 -4.75622 0.00001 0.00000 -0.00579 -0.00514 -4.76135 Y26 11.40616 0.00001 0.00000 -0.00760 -0.00717 11.39899 Z26 -1.85126 0.00000 0.00000 -0.00565 -0.00603 -1.85729 X27 -3.42333 0.00000 0.00000 -0.01153 -0.01123 -3.43456 Y27 10.48847 -0.00001 0.00000 -0.00689 -0.00644 10.48202 Z27 1.04999 -0.00002 0.00000 -0.00288 -0.00310 1.04689 X28 -3.99013 -0.00001 0.00000 -0.00335 -0.00290 -3.99303 Y28 7.41575 -0.00002 0.00000 -0.00708 -0.00667 7.40908 Z28 -1.56262 0.00000 0.00000 -0.00426 -0.00447 -1.56708 X29 -5.83734 0.00002 0.00000 -0.00477 -0.00442 -5.84176 Y29 6.97433 0.00000 0.00000 -0.00823 -0.00774 6.96659 Z29 -0.75146 -0.00001 0.00000 -0.00834 -0.00873 -0.76019 X30 -4.11024 0.00001 0.00000 0.00131 0.00198 -4.10826 Y30 7.11871 0.00001 0.00000 -0.00701 -0.00665 7.11206 Z30 -3.60990 0.00002 0.00000 -0.00447 -0.00469 -3.61459 X31 -1.96155 0.00000 0.00000 -0.00435 -0.00408 -1.96563 Y31 5.70174 -0.00001 0.00000 -0.00566 -0.00531 5.69643 Z31 -0.45770 0.00000 0.00000 -0.00018 -0.00013 -0.45783 X32 -1.93965 0.00000 0.00000 -0.00864 -0.00858 -1.94822 Y32 5.94149 -0.00001 0.00000 -0.00574 -0.00534 5.93615 Z32 1.60467 -0.00002 0.00000 -0.00015 -0.00011 1.60456 X33 -4.34386 0.00000 0.00000 0.00022 0.00047 -4.34339 Y33 1.98263 -0.00002 0.00000 -0.00716 -0.00675 1.97589 Z33 -1.60151 0.00000 0.00000 -0.00410 -0.00422 -1.60574 X34 -5.92709 0.00002 0.00000 0.00045 0.00078 -5.92630 Y34 3.23840 0.00002 0.00000 -0.00774 -0.00727 3.23112 Z34 -1.97793 0.00001 0.00000 -0.00686 -0.00718 -1.98511 X35 -4.83104 0.00001 0.00000 0.00195 0.00213 -4.82891 Y35 -0.64532 -0.00003 0.00000 -0.00749 -0.00706 -0.65238 Z35 -2.00425 -0.00001 0.00000 -0.00372 -0.00383 -2.00807 X36 -7.21085 0.00001 0.00000 0.00302 0.00329 -7.20757 Y36 -1.25430 -0.00001 0.00000 -0.00957 -0.00907 -1.26337 Z36 -3.01261 -0.00001 0.00000 -0.00516 -0.00550 -3.01811 X37 -8.55544 0.00001 0.00000 0.00305 0.00341 -8.55203 Y37 0.25050 -0.00001 0.00000 -0.01036 -0.00982 0.24068 Z37 -3.37114 0.00000 0.00000 -0.00842 -0.00895 -3.38009 X38 -7.80899 0.00001 0.00000 0.00389 0.00411 -7.80489 Y38 -3.72162 0.00001 0.00000 -0.01045 -0.00994 -3.73156 Z38 -3.52204 0.00000 0.00000 -0.00146 -0.00181 -3.52385 X39 -5.98510 -0.00002 0.00000 0.00389 0.00399 -5.98110 Y39 -5.58720 0.00002 0.00000 -0.00948 -0.00903 -5.59624 Z39 -3.10324 -0.00001 0.00000 0.00328 0.00317 -3.10008 X40 -6.48199 0.00002 0.00000 0.00490 0.00498 -6.47702 Y40 -7.50795 -0.00001 0.00000 -0.01050 -0.01005 -7.51800 Z40 -3.59496 0.00000 0.00000 0.00618 0.00606 -3.58891 X41 -3.59528 0.00000 0.00000 0.00312 0.00314 -3.59215 Y41 -5.10154 0.00000 0.00000 -0.00737 -0.00699 -5.10853 Z41 -2.13519 0.00000 0.00000 0.00396 0.00409 -2.13111 X42 -3.02451 0.00001 0.00000 0.00187 0.00192 -3.02259 Y42 -2.55401 0.00001 0.00000 -0.00619 -0.00582 -2.55983 Z42 -1.45030 0.00000 0.00000 0.00037 0.00050 -1.44980 X43 0.48181 -0.00001 0.00000 -0.00419 -0.00448 0.47734 Y43 1.35568 -0.00001 0.00000 -0.00618 -0.00584 1.34983 Z43 3.13512 -0.00001 0.00000 0.00256 0.00297 3.13809 X44 -9.64184 0.00000 0.00000 0.00462 0.00491 -9.63693 Y44 -4.22917 0.00000 0.00000 -0.01212 -0.01155 -4.24073 Z44 -4.27600 0.00000 0.00000 -0.00208 -0.00262 -4.27862 X45 12.65735 0.00000 0.00000 -0.00065 -0.00082 12.65653 Y45 2.63562 0.00000 0.00000 0.00270 0.00253 2.63815 Z45 2.48882 0.00000 0.00000 0.00122 0.00290 2.49172 X46 -2.46996 -0.00001 0.00000 -0.01326 -0.01383 -2.48379 Y46 -2.26374 0.00002 0.00000 0.00027 0.00076 -2.26298 Z46 4.40657 0.00001 0.00000 -0.00422 -0.00404 4.40253 X47 -0.32823 -0.00003 0.00000 -0.00856 -0.00919 -0.33743 Y47 -1.14177 -0.00003 0.00000 -0.00972 -0.00930 -1.15107 Z47 5.47780 -0.00001 0.00000 -0.00304 -0.00265 5.47515 X48 -2.24176 -0.00001 0.00000 -0.02120 -0.02177 -2.26353 Y48 -4.15966 0.00005 0.00000 0.00065 0.00111 -4.15855 Z48 3.68395 0.00001 0.00000 -0.00781 -0.00756 3.67639 X49 1.36650 -0.00003 0.00000 -0.01260 -0.01326 1.35324 Y49 -2.29206 0.00002 0.00000 -0.01510 -0.01475 -2.30681 Z49 5.32309 0.00000 0.00000 -0.00692 -0.00632 5.31676 X50 -0.35754 -0.00001 0.00000 -0.00141 -0.00223 -0.35977 Y50 0.54346 0.00000 0.00000 -0.01540 -0.01492 0.52854 Z50 7.76086 -0.00001 0.00000 0.00129 0.00163 7.76249 X51 -2.10597 0.00002 0.00000 0.00230 0.00150 -2.10447 Y51 1.60617 -0.00001 0.00000 -0.00997 -0.00941 1.59675 Z51 7.96162 0.00000 0.00000 0.00497 0.00510 7.96672 X52 -0.12566 -0.00001 0.00000 -0.00450 -0.00554 -0.13120 Y52 -0.63640 0.00001 0.00000 -0.02049 -0.01998 -0.65638 Z52 9.44180 -0.00001 0.00000 -0.00186 -0.00146 9.44034 X53 1.23181 -0.00002 0.00000 0.00302 0.00226 1.23408 Y53 1.85634 -0.00002 0.00000 -0.02064 -0.02022 1.83612 Z53 7.68417 0.00000 0.00000 0.00368 0.00416 7.68834 X54 -4.97139 -0.00003 0.00000 -0.00872 -0.00922 -4.98061 Y54 -1.24306 0.00000 0.00000 0.01192 0.01249 -1.23057 Z54 4.15913 -0.00001 0.00000 -0.00234 -0.00245 4.15668 X55 -5.51183 -0.00004 0.00000 0.00368 0.00327 -5.50856 Y55 1.36064 -0.00003 0.00000 0.01428 0.01489 1.37552 Z55 4.27381 -0.00001 0.00000 0.00231 0.00209 4.27590 X56 -6.93608 -0.00001 0.00000 -0.01680 -0.01730 -6.95339 Y56 -2.91895 0.00005 0.00000 0.02255 0.02319 -2.89576 Z56 3.51917 -0.00001 0.00000 -0.00494 -0.00522 3.51395 X57 -7.93277 0.00000 0.00000 0.00816 0.00784 -7.92493 Y57 2.23321 -0.00006 0.00000 0.02687 0.02756 2.26077 Z57 3.79773 -0.00001 0.00000 0.00326 0.00275 3.80048 X58 -4.01454 -0.00005 0.00000 0.00997 0.00958 -4.00496 Y58 2.70314 -0.00005 0.00000 0.00638 0.00693 2.71006 Z58 4.64584 -0.00001 0.00000 0.00502 0.00492 4.65076 X59 -9.35755 0.00004 0.00000 -0.01248 -0.01289 -9.37044 Y59 -2.04159 0.00004 0.00000 0.03508 0.03581 -2.00578 Z59 3.08143 0.00000 0.00000 -0.00366 -0.00422 3.07721 X60 -6.52613 -0.00003 0.00000 -0.02683 -0.02739 -6.55351 Y60 -4.92000 0.00007 0.00000 0.02085 0.02147 -4.89853 Z60 3.35559 0.00000 0.00000 -0.00853 -0.00872 3.34687 X61 -9.85959 0.00005 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-0.91392 Y67 -7.77724 0.00002 0.00000 -0.00399 -0.00365 -7.78089 Z67 0.81792 -0.00002 0.00000 0.00679 0.00727 0.82519 X68 0.37547 -0.00001 0.00000 0.00745 0.00697 0.38243 Y68 -9.38738 0.00001 0.00000 -0.00227 -0.00198 -9.38936 Z68 0.90181 -0.00001 0.00000 0.00661 0.00727 0.90908 X69 0.03540 -0.00001 0.00000 0.00355 0.00312 0.03853 Y69 -6.17201 -0.00008 0.00000 -0.00334 -0.00302 -6.17503 Z69 1.67480 -0.00001 0.00000 0.00734 0.00788 1.68268 X70 -2.60036 0.00002 0.00000 0.00636 0.00581 -2.59455 Y70 -8.25437 -0.00001 0.00000 -0.00652 -0.00609 -8.26046 Z70 1.92415 0.00001 0.00000 0.00713 0.00745 1.93160 X71 0.75511 0.00001 0.00000 0.00361 0.00371 0.75882 Y71 -6.43055 0.00002 0.00000 -0.00518 -0.00501 -6.43556 Z71 -3.42243 -0.00002 0.00000 0.00563 0.00626 -3.41617 X72 1.56092 -0.00002 0.00000 0.00263 0.00272 1.56364 Y72 -4.69963 -0.00002 0.00000 -0.00445 -0.00429 -4.70392 Z72 -2.65914 -0.00001 0.00000 0.00466 0.00533 -2.65381 X73 2.18466 0.00000 0.00000 0.00457 0.00460 2.18926 Y73 -7.91915 0.00001 0.00000 -0.00416 -0.00404 -7.92319 Z73 -3.30182 -0.00001 0.00000 0.00546 0.00628 -3.29554 X74 0.30161 0.00001 0.00000 0.00271 0.00303 0.30465 Y74 -6.13405 0.00000 0.00000 -0.00618 -0.00604 -6.14010 Z74 -5.41880 0.00002 0.00000 0.00584 0.00641 -5.41240 X75 5.26716 -0.00001 0.00000 0.01144 0.01103 5.27819 Y75 -5.23369 0.00001 0.00000 -0.00585 -0.00573 -5.23942 Z75 1.85095 -0.00001 0.00000 -0.00649 -0.00541 1.84553 X76 5.63011 0.00001 0.00000 0.01532 0.01470 5.64481 Y76 -4.98432 0.00000 0.00000 -0.00773 -0.00759 -4.99191 Z76 3.87320 -0.00005 0.00000 -0.00716 -0.00604 3.86716 X77 3.54309 0.00005 0.00000 0.00797 0.00765 3.55074 Y77 -4.23287 -0.00007 0.00000 -0.00968 -0.00951 -4.24238 Z77 1.35516 0.00003 0.00000 -0.00131 -0.00044 1.35473 X78 4.97484 0.00000 0.00000 0.01538 0.01492 4.98977 Y78 -7.24993 0.00004 0.00000 -0.00594 -0.00583 -7.25576 Z78 1.49714 0.00001 0.00000 -0.00845 -0.00735 1.48979 X79 7.08217 -0.00002 0.00000 -0.00061 -0.00053 7.08164 Y79 -4.68479 0.00000 0.00000 0.00771 0.00765 -4.67715 Z79 -2.55284 0.00001 0.00000 -0.00961 -0.00835 -2.56119 X80 5.48130 0.00005 0.00000 -0.00288 -0.00268 5.47862 Y80 -3.58160 -0.00003 0.00000 0.00798 0.00796 -3.57364 Z80 -3.22960 0.00002 0.00000 -0.00336 -0.00230 -3.23190 X81 8.76420 -0.00003 0.00000 -0.00355 -0.00334 8.76087 Y81 -4.13171 -0.00001 0.00000 0.01129 0.01114 -4.12057 Z81 -3.62148 0.00004 0.00000 -0.01215 -0.01073 -3.63220 X82 6.70392 -0.00001 0.00000 -0.00023 -0.00019 6.70373 Y82 -6.68132 0.00004 0.00000 0.00845 0.00839 -6.67293 Z82 -2.93464 0.00001 0.00000 -0.01322 -0.01196 -2.94660 X83 -2.58144 0.00000 0.00000 0.00600 0.00593 -2.57551 Y83 -9.70640 0.00003 0.00000 -0.00722 -0.00691 -9.71331 Z83 -3.10086 0.00000 0.00000 0.00870 0.00905 -3.09182 X84 -4.19701 -0.00001 0.00000 0.00621 0.00600 -4.19101 Y84 -10.47800 0.00001 0.00000 -0.00710 -0.00670 -10.48470 Z84 -2.06759 0.00000 0.00000 0.00913 0.00932 -2.05827 X85 -3.11174 0.00000 0.00000 0.00610 0.00625 -3.10548 Y85 -9.48497 0.00000 0.00000 -0.00910 -0.00882 -9.49379 Z85 -5.08606 0.00000 0.00000 0.00853 0.00881 -5.07725 X86 -1.06521 0.00001 0.00000 0.00668 0.00655 -1.05866 Y86 -11.10624 -0.00001 0.00000 -0.00641 -0.00616 -11.11241 Z86 -3.01154 0.00000 0.00000 0.01003 0.01057 -3.00097 X87 9.83206 -0.00001 0.00000 0.01009 0.00973 9.84179 Y87 -5.86802 0.00001 0.00000 0.00310 0.00301 -5.86501 Z87 1.05403 0.00001 0.00000 -0.01976 -0.01818 1.03586 X88 9.40757 -0.00001 0.00000 0.01259 0.01219 9.41976 Y88 -7.85901 0.00004 0.00000 0.00364 0.00356 -7.85546 Z88 0.70106 0.00000 0.00000 -0.02535 -0.02376 0.67730 X89 11.51403 -0.00003 0.00000 0.00697 0.00676 11.52079 Y89 -5.38926 -0.00001 0.00000 0.00954 0.00936 -5.37990 Z89 -0.04747 0.00003 0.00000 -0.02162 -0.01987 -0.06735 X90 10.28062 -0.00001 0.00000 0.01394 0.01338 10.29400 Y90 -5.66960 0.00000 0.00000 -0.00274 -0.00280 -5.67240 Z90 3.06264 -0.00005 0.00000 -0.02015 -0.01852 3.04412 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.047886 0.001800 NO RMS Displacement 0.009497 0.001200 NO Predicted change in Energy=-1.860456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.359457 0.619160 0.088763 2 17 0 0.534577 0.873547 -3.651192 3 8 0 1.988188 -0.179256 -0.214959 4 8 0 -0.433884 -1.087921 -0.144603 5 7 0 1.167898 2.385010 -0.245856 6 7 0 -1.236295 1.520524 -0.501130 7 6 0 3.161734 0.299220 0.170834 8 6 0 4.231048 -0.610588 0.426453 9 6 0 5.437855 -0.080345 0.854988 10 1 0 6.257327 -0.751426 1.075792 11 6 0 5.666465 1.292128 1.009521 12 6 0 4.657538 2.170687 0.711798 13 1 0 4.809543 3.242010 0.789133 14 6 0 3.400274 1.688575 0.307967 15 6 0 2.406713 2.657183 -0.065043 16 1 0 2.760047 3.674922 -0.222037 17 6 0 0.231192 3.375178 -0.799019 18 1 0 0.229936 3.206499 -1.883447 19 6 0 0.531346 4.840395 -0.507614 20 1 0 1.489794 5.134178 -0.940931 21 1 0 0.598085 4.988748 0.576733 22 6 0 -0.574415 5.721556 -1.096539 23 1 0 -0.547737 5.645770 -2.189813 24 1 0 -0.377759 6.766544 -0.846053 25 6 0 -1.956923 5.309302 -0.594493 26 1 0 -2.728366 5.927242 -1.059555 27 1 0 -2.018757 5.482878 0.486164 28 6 0 -2.247704 3.833393 -0.881977 29 1 0 -3.219616 3.568754 -0.458203 30 1 0 -2.296450 3.663243 -1.964131 31 6 0 -1.146803 2.971947 -0.279582 32 1 0 -1.148757 3.110024 0.810462 33 6 0 -2.330344 0.953423 -0.873951 34 1 0 -3.189900 1.585270 -1.086305 35 6 0 -2.536217 -0.447758 -1.074023 36 6 0 -3.779345 -0.821192 -1.612350 37 1 0 -4.517552 -0.053169 -1.816128 38 6 0 -4.047029 -2.140385 -1.868345 39 6 0 -3.048736 -3.089724 -1.628454 40 1 0 -3.273157 -4.117954 -1.878164 41 6 0 -1.797700 -2.781508 -1.111158 42 6 0 -1.546785 -1.419330 -0.762786 43 8 0 0.215558 0.738733 1.654183 44 1 0 -5.003838 -2.448286 -2.270495 45 1 0 6.634062 1.646759 1.342000 46 6 0 -1.286276 -1.221002 2.333938 47 6 0 -0.175644 -0.586730 2.901951 48 1 0 -1.131696 -2.223105 1.960678 49 1 0 0.740750 -1.166792 2.829540 50 6 0 -0.226509 0.313226 4.103076 51 1 0 -1.169971 0.846225 4.200057 52 1 0 -0.088676 -0.300121 4.998029 53 1 0 0.591933 1.034419 4.061551 54 6 0 -2.625360 -0.723549 2.190681 55 6 0 -2.954114 0.645241 2.237999 56 6 0 -3.635139 -1.644831 1.853674 57 6 0 -4.247140 1.065168 1.974318 58 1 0 -2.185349 1.381379 2.433648 59 6 0 -4.928742 -1.222207 1.610428 60 1 0 -3.385347 -2.697256 1.777365 61 6 0 -5.236724 0.134842 1.666456 62 1 0 -4.482970 2.122492 1.996564 63 1 0 -5.694436 -1.943979 1.353703 64 1 0 -6.246185 0.469744 1.458105 65 6 0 -0.713277 -3.864097 -0.991656 66 6 0 4.062762 -2.117050 0.196873 67 6 0 -0.340457 -4.128322 0.475771 68 1 0 0.375172 -4.953954 0.532823 69 1 0 0.130166 -3.256554 0.923651 70 1 0 -1.223735 -4.407798 1.058740 71 6 0 0.532399 -3.407866 -1.770762 72 1 0 0.922886 -2.472883 -1.374347 73 1 0 1.316542 -4.166867 -1.694518 74 1 0 0.293063 -3.270837 -2.830026 75 6 0 2.882887 -2.661895 1.020586 76 1 0 3.065590 -2.513314 2.090072 77 1 0 1.952124 -2.169912 0.750235 78 1 0 2.769548 -3.735508 0.842437 79 6 0 3.840171 -2.353940 -1.308792 80 1 0 2.973783 -1.804261 -1.674542 81 1 0 4.721143 -2.033580 -1.873456 82 1 0 3.679218 -3.418530 -1.503019 83 6 0 -1.170094 -5.202476 -1.591399 84 1 0 -2.013190 -5.635426 -1.045199 85 1 0 -1.448117 -5.106979 -2.644767 86 1 0 -0.341831 -5.913182 -1.531134 87 6 0 5.310668 -2.910772 0.609358 88 1 0 5.126195 -3.973233 0.429175 89 1 0 6.192967 -2.628382 0.028051 90 1 0 5.539714 -2.789679 1.672335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899976 0.0754785 0.0562065 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.5914528123 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.4764539040 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02222 SCF Done: E(RwB97XD) = -3383.94266003 A.U. after 17 cycles Convg = 0.4822D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000007536 0.000007628 -0.000008537 2 17 0.000017065 0.000020804 -0.000006500 3 8 0.000018497 -0.000012819 0.000020791 4 8 -0.000005751 -0.000009643 -0.000000186 5 7 -0.000003605 -0.000009301 0.000001200 6 7 -0.000013163 0.000003550 0.000010092 7 6 0.000002892 -0.000004621 0.000005043 8 6 -0.000003734 0.000000048 0.000004503 9 6 0.000001283 -0.000001483 0.000007571 10 1 -0.000004046 0.000023334 0.000004536 11 6 -0.000005922 -0.000007654 0.000006014 12 6 0.000008371 -0.000007710 0.000010980 13 1 0.000000168 -0.000006068 0.000003301 14 6 0.000003201 -0.000001334 0.000005081 15 6 0.000001493 -0.000000906 0.000005295 16 1 -0.000005070 0.000000053 0.000002278 17 6 -0.000000314 0.000007287 0.000003309 18 1 -0.000007029 -0.000005861 0.000008990 19 6 0.000001204 0.000005296 0.000004898 20 1 -0.000000542 -0.000002748 0.000003796 21 1 -0.000000193 -0.000000765 0.000000479 22 6 0.000002171 0.000001318 0.000004491 23 1 0.000001124 0.000002674 0.000003160 24 1 0.000000663 0.000004360 0.000001137 25 6 0.000006557 0.000004535 0.000002207 26 1 0.000005927 0.000001315 0.000001266 27 1 -0.000000516 -0.000000695 -0.000000713 28 6 0.000002358 -0.000007629 0.000003624 29 1 0.000005185 -0.000000279 -0.000004323 30 1 0.000001904 0.000001873 0.000001693 31 6 -0.000005704 -0.000003913 -0.000001450 32 1 0.000003779 0.000000283 -0.000007857 33 6 0.000005574 -0.000006891 -0.000000944 34 1 0.000004617 0.000004989 0.000000589 35 6 0.000005485 -0.000008113 -0.000011020 36 6 -0.000000995 -0.000007771 -0.000011441 37 1 0.000002560 -0.000000205 -0.000000818 38 6 0.000002431 0.000012376 -0.000005477 39 6 0.000000227 -0.000000539 -0.000008588 40 1 0.000004546 0.000003703 -0.000001719 41 6 0.000001418 0.000008700 -0.000005314 42 6 0.000003409 0.000001727 -0.000002402 43 8 -0.000006363 -0.000005750 0.000000674 44 1 -0.000001032 0.000002329 -0.000003682 45 1 -0.000000833 -0.000001088 0.000003899 46 6 -0.000012741 0.000016630 0.000007150 47 6 -0.000028099 -0.000016726 -0.000012197 48 1 -0.000010170 0.000043370 0.000014191 49 1 -0.000017746 0.000013211 -0.000000317 50 6 -0.000009988 -0.000004943 -0.000003725 51 1 0.000019227 -0.000016187 -0.000000894 52 1 -0.000008849 0.000010846 -0.000014221 53 1 -0.000020744 -0.000020416 -0.000005023 54 6 -0.000027892 0.000008420 -0.000011605 55 6 -0.000037706 -0.000028054 -0.000009648 56 6 -0.000011667 0.000035289 -0.000009533 57 6 0.000006781 -0.000049091 -0.000000710 58 1 -0.000040429 -0.000048093 -0.000007658 59 6 0.000032247 0.000033340 0.000003981 60 1 -0.000022514 0.000065864 -0.000000934 61 6 0.000038862 -0.000012479 0.000005524 62 1 0.000012084 -0.000060212 -0.000002302 63 1 0.000039888 0.000038278 0.000010831 64 1 0.000051854 -0.000019053 0.000008113 65 6 0.000002049 0.000008361 -0.000009120 66 6 0.000003542 -0.000018807 0.000008829 67 6 -0.000011037 -0.000007162 0.000005595 68 1 0.000007433 -0.000011450 -0.000001996 69 1 0.000002537 0.000010615 -0.000000486 70 1 0.000009601 -0.000007993 0.000004650 71 6 -0.000006498 -0.000002688 0.000002487 72 1 0.000001566 0.000028020 0.000006477 73 1 0.000012780 -0.000015893 0.000003564 74 1 -0.000001543 0.000004275 -0.000028768 75 6 0.000004389 0.000008851 -0.000014415 76 1 0.000005139 0.000003336 0.000003295 77 1 -0.000005610 0.000019896 0.000000422 78 1 -0.000004046 -0.000009595 -0.000007804 79 6 -0.000007182 0.000006506 0.000010917 80 1 0.000016806 -0.000012280 0.000009097 81 1 -0.000005558 0.000000721 0.000009288 82 1 0.000000330 0.000001446 0.000001637 83 6 0.000003769 -0.000002506 -0.000004675 84 1 -0.000008963 -0.000000623 0.000002645 85 1 -0.000000494 0.000001854 -0.000020445 86 1 0.000005041 -0.000008819 -0.000003558 87 6 -0.000005086 0.000001906 0.000002419 88 1 -0.000003920 0.000016312 0.000001264 89 1 -0.000021712 -0.000006527 0.000018653 90 1 -0.000002560 -0.000002147 -0.000020917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065864 RMS 0.000013535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14725 0.00005 0.00009 0.00020 0.00042 Eigenvalues --- 0.00050 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00112 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00200 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00303 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01450 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02982 Eigenvalues --- 0.03063 0.03279 0.03374 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.04999 Eigenvalues --- 0.05072 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06515 Eigenvalues --- 0.06699 0.06737 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07182 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08529 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10869 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12495 0.12607 Eigenvalues --- 0.12683 0.12772 0.13497 0.14337 0.14623 Eigenvalues --- 0.15221 0.15325 0.16062 0.16307 0.16939 Eigenvalues --- 0.17179 0.17567 0.18133 0.18226 0.18265 Eigenvalues --- 0.18407 0.18502 0.18551 0.19601 0.19663 Eigenvalues --- 0.19987 0.20257 0.20364 0.20746 0.21503 Eigenvalues --- 0.21701 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25387 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33640 0.36686 Eigenvalues --- 0.37768 0.39860 0.41042 0.41627 0.42266 Eigenvalues --- 0.42459 0.42582 0.44101 0.45579 0.47014 Eigenvalues --- 0.47837 0.49394 0.49532 0.52719 0.52765 Eigenvalues --- 0.54345 0.59110 0.60990 0.61843 0.62526 Eigenvalues --- 0.63610 0.65553 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71171 0.71319 Eigenvalues --- 0.71742 0.72094 0.72740 0.75061 0.75952 Eigenvalues --- 0.76219 0.76845 0.78428 0.79432 0.80457 Eigenvalues --- 0.80911 0.81330 0.81442 0.81539 0.81670 Eigenvalues --- 0.82357 0.83090 0.83133 0.83402 0.83974 Eigenvalues --- 0.84510 0.85118 0.85906 0.86192 0.87437 Eigenvalues --- 0.87504 0.87768 0.87861 0.88403 0.88782 Eigenvalues --- 0.89316 0.91969 0.93904 0.94680 0.96014 Eigenvalues --- 0.99167 0.99390 0.99907 1.02298 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09918 1.12191 Eigenvalues --- 1.16158 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49975 -0.46853 0.45952 -0.31668 0.22997 X43 Z46 Z4 Y4 Z48 1 -0.16974 -0.16517 0.12741 -0.11832 0.10721 RFO step: Lambda0=1.657900206D-10 Lambda=-9.30258506D-07. Linear search not attempted -- option 19 set. TrRot= 0.000066 0.000195 -0.000004 0.050921 -0.000038 -0.050935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72411 0.00001 0.00000 -0.00037 -0.00029 0.72381 Y1 1.14473 0.00001 0.00000 -0.00174 -0.00156 1.14317 Z1 0.17615 -0.00001 0.00000 -0.00013 -0.00011 0.17604 X2 1.03159 0.00002 0.00000 0.00709 0.00744 1.03903 Y2 1.68593 0.00002 0.00000 0.00992 0.01011 1.69604 Z2 -6.88803 -0.00001 0.00000 0.00115 0.00118 -6.88685 X3 3.74278 0.00002 0.00000 0.00026 0.00034 3.74312 Y3 -0.46687 -0.00001 0.00000 -0.00040 -0.00026 -0.46713 Z3 -0.43166 0.00002 0.00000 -0.00001 0.00012 -0.43154 X4 -0.89185 -0.00001 0.00000 0.00068 0.00073 -0.89112 Y4 -2.02098 -0.00001 0.00000 -0.00219 -0.00198 -2.02296 Z4 -0.28817 0.00000 0.00000 -0.00066 -0.00071 -0.28888 X5 2.36641 0.00000 0.00000 -0.00145 -0.00131 2.36510 Y5 4.43142 -0.00001 0.00000 -0.00093 -0.00077 4.43066 Z5 -0.43185 0.00000 0.00000 0.00192 0.00201 -0.42984 X6 -2.23499 -0.00001 0.00000 -0.00081 -0.00067 -2.23566 Y6 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-2.56119 0.00001 0.00000 -0.00226 -0.00201 -2.56320 X80 5.47862 0.00002 0.00000 -0.00036 -0.00022 5.47840 Y80 -3.57364 -0.00001 0.00000 0.00104 0.00116 -3.57248 Z80 -3.23190 0.00001 0.00000 -0.00126 -0.00107 -3.23297 X81 8.76087 -0.00001 0.00000 -0.00023 -0.00008 8.76079 Y81 -4.12057 0.00000 0.00000 0.00315 0.00323 -4.11734 Z81 -3.63220 0.00001 0.00000 -0.00243 -0.00211 -3.63431 X82 6.70373 0.00000 0.00000 0.00141 0.00149 6.70522 Y82 -6.67293 0.00000 0.00000 0.00166 0.00177 -6.67116 Z82 -2.94660 0.00000 0.00000 -0.00307 -0.00283 -2.94943 X83 -2.57551 0.00000 0.00000 0.00303 0.00308 -2.57242 Y83 -9.71331 0.00000 0.00000 -0.00418 -0.00394 -9.71725 Z83 -3.09182 0.00000 0.00000 0.00402 0.00390 -3.08792 X84 -4.19101 -0.00001 0.00000 0.00303 0.00303 -4.18797 Y84 -10.48470 0.00000 0.00000 -0.00354 -0.00329 -10.48799 Z84 -2.05827 0.00000 0.00000 0.00457 0.00439 -2.05388 X85 -3.10548 0.00000 0.00000 0.00318 0.00331 -3.10217 Y85 -9.49379 0.00000 0.00000 -0.00597 -0.00573 -9.49952 Z85 -5.07725 -0.00002 0.00000 0.00371 0.00357 -5.07368 X86 -1.05866 0.00001 0.00000 0.00326 0.00329 -1.05537 Y86 -11.11241 -0.00001 0.00000 -0.00391 -0.00369 -11.11610 Z86 -3.00097 0.00000 0.00000 0.00534 0.00528 -2.99569 X87 9.84179 -0.00001 0.00000 0.00110 0.00105 9.84284 Y87 -5.86501 0.00000 0.00000 0.00057 0.00064 -5.86437 Z87 1.03586 0.00000 0.00000 -0.00347 -0.00311 1.03274 X88 9.41976 0.00000 0.00000 0.00090 0.00083 9.42059 Y88 -7.85546 0.00002 0.00000 0.00076 0.00083 -7.85463 Z88 0.67730 0.00000 0.00000 -0.00389 -0.00355 0.67374 X89 11.52079 -0.00002 0.00000 0.00066 0.00066 11.52145 Y89 -5.37990 -0.00001 0.00000 0.00085 0.00089 -5.37901 Z89 -0.06735 0.00002 0.00000 -0.00381 -0.00339 -0.07074 X90 10.29400 0.00000 0.00000 0.00182 0.00170 10.29570 Y90 -5.67240 0.00000 0.00000 0.00005 0.00010 -5.67230 Z90 3.04412 -0.00002 0.00000 -0.00368 -0.00331 3.04081 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.021509 0.001800 NO RMS Displacement 0.004116 0.001200 NO Predicted change in Energy=-5.424449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.357943 0.618875 0.088650 2 17 0 0.537351 0.879025 -3.650680 3 8 0 1.988699 -0.175564 -0.214339 4 8 0 -0.431274 -1.090100 -0.144806 5 7 0 1.162276 2.386710 -0.245085 6 7 0 -1.239687 1.516269 -0.502254 7 6 0 3.161049 0.305650 0.171640 8 6 0 4.232428 -0.601706 0.427196 9 6 0 5.437977 -0.068698 0.855833 10 1 0 6.259089 -0.737743 1.076609 11 6 0 5.663346 1.304273 1.010560 12 6 0 4.652376 2.180517 0.712979 13 1 0 4.801881 3.252170 0.790499 14 6 0 3.396264 1.695532 0.309016 15 6 0 2.400399 2.661808 -0.063962 16 1 0 2.751262 3.680427 -0.220757 17 6 0 0.223516 3.374663 -0.798735 18 1 0 0.223640 3.206103 -1.883168 19 6 0 0.519789 4.840569 -0.506757 20 1 0 1.477986 5.136758 -0.938997 21 1 0 0.585004 4.988903 0.577688 22 6 0 -0.587470 5.719125 -1.096739 23 1 0 -0.559344 5.643674 -2.190003 24 1 0 -0.393727 6.764559 -0.845787 25 6 0 -1.969523 5.303301 -0.596371 26 1 0 -2.741951 5.919362 -1.062282 27 1 0 -2.033090 5.476602 0.484235 28 6 0 -2.256294 3.826671 -0.884331 29 1 0 -3.228093 3.559649 -0.461807 30 1 0 -2.303279 3.656481 -1.966561 31 6 0 -1.153974 2.967916 -0.280693 32 1 0 -1.157426 3.106010 0.809337 33 6 0 -2.332011 0.946443 -0.876036 34 1 0 -3.192855 1.576235 -1.089258 35 6 0 -2.534432 -0.455267 -1.075912 36 6 0 -3.776402 -0.831899 -1.614779 37 1 0 -4.516183 -0.065664 -1.819571 38 6 0 -4.041028 -2.151869 -1.869795 39 6 0 -3.040796 -3.098854 -1.628422 40 1 0 -3.262777 -4.127807 -1.877348 41 6 0 -1.790756 -2.787454 -1.110678 42 6 0 -1.543061 -1.424407 -0.763361 43 8 0 0.212813 0.737799 1.654025 44 1 0 -4.996913 -2.462214 -2.272267 45 1 0 6.630106 1.661119 1.343104 46 6 0 -1.287274 -1.223230 2.332528 47 6 0 -0.176681 -0.589128 2.900763 48 1 0 -1.132634 -2.224994 1.958473 49 1 0 0.739927 -1.168719 2.827451 50 6 0 -0.227435 0.309606 4.102787 51 1 0 -1.171122 0.841973 4.200797 52 1 0 -0.088816 -0.304532 4.997048 53 1 0 0.590576 1.031257 4.061534 54 6 0 -2.626314 -0.725703 2.189587 55 6 0 -2.955032 0.642982 2.238433 56 6 0 -3.636086 -1.646530 1.851577 57 6 0 -4.247931 1.063238 1.975137 58 1 0 -2.186296 1.378807 2.435035 59 6 0 -4.929617 -1.223602 1.608810 60 1 0 -3.386425 -2.698828 1.773954 61 6 0 -5.237521 0.133323 1.666273 62 1 0 -4.483702 2.120492 1.998581 63 1 0 -5.695309 -1.945042 1.351351 64 1 0 -6.246917 0.468479 1.458312 65 6 0 -0.703816 -3.867401 -0.989816 66 6 0 4.067459 -2.108484 0.197370 67 6 0 -0.330420 -4.129412 0.477925 68 1 0 0.387952 -4.952657 0.535577 69 1 0 0.137269 -3.255828 0.925410 70 1 0 -1.212790 -4.411547 1.060977 71 6 0 0.540832 -3.408867 -1.769268 72 1 0 0.928475 -2.472044 -1.374209 73 1 0 1.327141 -4.165535 -1.691459 74 1 0 0.301460 -3.274284 -2.828910 75 6 0 2.888675 -2.655932 1.020806 76 1 0 3.071420 -2.507933 2.090387 77 1 0 1.957091 -2.165167 0.751018 78 1 0 2.777024 -3.729587 0.841712 79 6 0 3.845482 -2.345633 -1.308295 80 1 0 2.977688 -1.798166 -1.673906 81 1 0 4.725604 -2.022849 -1.872875 82 1 0 3.687299 -3.410593 -1.502731 83 6 0 -1.157379 -5.207482 -1.588314 84 1 0 -1.999764 -5.641682 -1.041967 85 1 0 -1.435171 -5.113760 -2.641940 86 1 0 -0.327572 -5.916325 -1.526932 87 6 0 5.316944 -2.899567 0.609794 88 1 0 5.134588 -3.962354 0.429594 89 1 0 6.198601 -2.615383 0.028494 90 1 0 5.545823 -2.778012 1.672701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899958 0.0754784 0.0562018 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.5141930289 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.3991997785 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94266026 A.U. after 16 cycles Convg = 0.6043D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000005151 0.000003873 0.000001549 2 17 0.000009856 0.000015193 -0.000004289 3 8 0.000001141 0.000001732 0.000007103 4 8 0.000001496 -0.000007240 0.000001108 5 7 0.000000683 -0.000003092 0.000001347 6 7 -0.000003875 0.000004618 0.000000422 7 6 -0.000002559 0.000005045 0.000004087 8 6 0.000001217 0.000000965 0.000006005 9 6 -0.000003169 -0.000005866 0.000006323 10 1 0.000001947 0.000003190 0.000005112 11 6 0.000000945 -0.000000050 0.000009846 12 6 -0.000002496 -0.000000488 0.000007829 13 1 -0.000000249 0.000000906 0.000003607 14 6 -0.000000339 0.000003750 0.000005912 15 6 0.000001198 0.000000099 0.000005674 16 1 -0.000001064 0.000000328 0.000002877 17 6 -0.000000459 0.000003393 0.000003810 18 1 -0.000002128 -0.000001323 0.000006013 19 6 0.000003005 -0.000000893 0.000006076 20 1 -0.000000242 -0.000002448 0.000003912 21 1 0.000000514 -0.000000771 -0.000001008 22 6 0.000000142 0.000002985 0.000003663 23 1 0.000000322 0.000001582 0.000006868 24 1 -0.000000358 -0.000004273 0.000000659 25 6 0.000004022 -0.000000739 0.000003590 26 1 0.000001571 0.000000523 0.000000895 27 1 0.000000955 -0.000001063 -0.000003494 28 6 0.000000025 0.000001277 0.000000466 29 1 0.000004663 0.000000342 -0.000002884 30 1 0.000001067 0.000002086 0.000004758 31 6 -0.000000184 -0.000000829 0.000000380 32 1 0.000002063 -0.000000186 -0.000004212 33 6 0.000004451 -0.000001108 -0.000000257 34 1 0.000001067 0.000005318 0.000000257 35 6 0.000003286 -0.000001755 -0.000008382 36 6 0.000002740 -0.000000237 -0.000009222 37 1 0.000000832 0.000001505 -0.000001703 38 6 0.000002294 0.000004308 -0.000007808 39 6 0.000005709 -0.000001389 -0.000007508 40 1 0.000000303 0.000003279 -0.000003279 41 6 0.000000654 -0.000000351 -0.000005499 42 6 0.000002586 0.000000158 -0.000003090 43 8 -0.000003360 -0.000003402 0.000003863 44 1 0.000000707 0.000001907 -0.000003539 45 1 -0.000001120 -0.000000935 0.000004251 46 6 -0.000005463 0.000002382 0.000001073 47 6 -0.000013035 -0.000007676 -0.000005978 48 1 -0.000004989 0.000017410 0.000005186 49 1 -0.000008877 0.000002797 -0.000001594 50 6 -0.000009814 -0.000006993 -0.000005025 51 1 0.000006996 -0.000008028 -0.000001233 52 1 -0.000005290 0.000000983 -0.000003573 53 1 -0.000006884 -0.000006927 -0.000002307 54 6 -0.000011640 -0.000000933 -0.000006753 55 6 -0.000010078 -0.000013628 -0.000003293 56 6 0.000001196 0.000010371 -0.000007676 57 6 -0.000005757 -0.000018508 -0.000002962 58 1 -0.000017547 -0.000021697 -0.000003706 59 6 0.000005294 0.000013608 -0.000003240 60 1 -0.000004466 0.000022570 -0.000001391 61 6 0.000014931 -0.000002855 -0.000000062 62 1 0.000003892 -0.000023207 -0.000002626 63 1 0.000015200 0.000016116 0.000001568 64 1 0.000015111 -0.000005083 0.000000190 65 6 0.000001939 -0.000002269 -0.000005250 66 6 -0.000001108 0.000006262 0.000004469 67 6 0.000004195 0.000000658 -0.000004443 68 1 -0.000004776 0.000002899 -0.000004136 69 1 -0.000005766 -0.000000569 -0.000006962 70 1 -0.000000727 -0.000000255 -0.000000474 71 6 0.000010009 0.000006008 -0.000012363 72 1 -0.000007026 -0.000014220 -0.000004621 73 1 -0.000007410 0.000010919 -0.000005157 74 1 0.000006304 0.000000141 0.000017871 75 6 -0.000009096 -0.000006970 0.000014109 76 1 -0.000005863 -0.000002357 -0.000005729 77 1 -0.000001370 -0.000002299 0.000005555 78 1 0.000000757 0.000006810 0.000005430 79 6 0.000005832 -0.000000515 -0.000003383 80 1 -0.000004846 0.000004091 -0.000002895 81 1 0.000002005 -0.000000592 -0.000000134 82 1 0.000001999 -0.000001025 0.000000238 83 6 0.000004118 0.000002711 -0.000009145 84 1 0.000000970 0.000002077 -0.000005670 85 1 0.000001322 0.000002356 0.000003090 86 1 -0.000001805 0.000004334 -0.000003727 87 6 -0.000001519 -0.000009283 0.000004696 88 1 0.000000378 -0.000010181 0.000001438 89 1 0.000008402 0.000002129 -0.000004803 90 1 -0.000000711 -0.000001489 0.000013310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023207 RMS 0.000006067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14725 0.00006 0.00009 0.00019 0.00042 Eigenvalues --- 0.00050 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00112 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00199 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00303 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01450 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02982 Eigenvalues --- 0.03063 0.03279 0.03374 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.04999 Eigenvalues --- 0.05072 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06515 Eigenvalues --- 0.06699 0.06737 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07182 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08529 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10869 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12496 0.12607 Eigenvalues --- 0.12683 0.12772 0.13497 0.14337 0.14623 Eigenvalues --- 0.15222 0.15325 0.16062 0.16307 0.16939 Eigenvalues --- 0.17179 0.17567 0.18133 0.18226 0.18265 Eigenvalues --- 0.18407 0.18501 0.18551 0.19601 0.19663 Eigenvalues --- 0.19986 0.20257 0.20364 0.20746 0.21504 Eigenvalues --- 0.21701 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25387 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33640 0.36686 Eigenvalues --- 0.37768 0.39860 0.41042 0.41627 0.42266 Eigenvalues --- 0.42459 0.42582 0.44100 0.45579 0.47014 Eigenvalues --- 0.47837 0.49394 0.49532 0.52719 0.52765 Eigenvalues --- 0.54345 0.59110 0.60990 0.61844 0.62526 Eigenvalues --- 0.63611 0.65553 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71171 0.71319 Eigenvalues --- 0.71742 0.72094 0.72740 0.75061 0.75952 Eigenvalues --- 0.76219 0.76845 0.78428 0.79432 0.80457 Eigenvalues --- 0.80911 0.81329 0.81442 0.81539 0.81670 Eigenvalues --- 0.82357 0.83090 0.83133 0.83402 0.83974 Eigenvalues --- 0.84510 0.85118 0.85906 0.86191 0.87437 Eigenvalues --- 0.87504 0.87768 0.87861 0.88403 0.88782 Eigenvalues --- 0.89316 0.91970 0.93904 0.94680 0.96014 Eigenvalues --- 0.99167 0.99390 0.99907 1.02298 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09918 1.12191 Eigenvalues --- 1.16157 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49976 -0.46853 0.45952 -0.31667 0.22998 X43 Z46 Z4 Y4 Z48 1 -0.16974 -0.16516 0.12741 -0.11832 0.10722 RFO step: Lambda0=2.529323972D-12 Lambda=-2.41440473D-07. Linear search not attempted -- option 19 set. TrRot= -0.000014 0.000108 -0.000049 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72381 0.00001 0.00000 -0.00018 -0.00020 0.72362 Y1 1.14317 0.00000 0.00000 -0.00082 -0.00071 1.14246 Z1 0.17604 0.00000 0.00000 -0.00057 -0.00061 0.17542 X2 1.03903 0.00001 0.00000 0.00122 0.00123 1.04026 Y2 1.69604 0.00002 0.00000 0.00498 0.00509 1.70113 Z2 -6.88685 0.00000 0.00000 -0.00050 -0.00054 -6.88739 X3 3.74312 0.00000 0.00000 0.00021 0.00019 3.74331 Y3 -0.46713 0.00000 0.00000 -0.00017 -0.00006 -0.46719 Z3 -0.43154 0.00001 0.00000 -0.00044 -0.00047 -0.43201 X4 -0.89112 0.00000 0.00000 0.00023 0.00021 -0.89090 Y4 -2.02296 -0.00001 0.00000 -0.00100 -0.00089 -2.02385 Z4 -0.28888 0.00000 0.00000 -0.00099 -0.00105 -0.28992 X5 2.36510 0.00000 0.00000 -0.00080 -0.00081 2.36430 Y5 4.43066 0.00000 0.00000 -0.00045 -0.00035 4.43031 Z5 -0.42984 0.00000 0.00000 -0.00012 -0.00016 -0.43000 X6 -2.23566 0.00000 0.00000 -0.00059 -0.00060 -2.23626 Y6 2.96330 0.00000 0.00000 -0.00111 -0.00100 2.96231 Z6 -0.90387 0.00000 0.00000 -0.00010 -0.00015 -0.90403 X7 5.99562 0.00000 0.00000 -0.00006 -0.00008 5.99554 Y7 0.35032 0.00001 0.00000 0.00024 0.00034 0.35066 Z7 0.29309 0.00000 0.00000 -0.00003 -0.00006 0.29303 X8 7.95686 0.00000 0.00000 0.00008 0.00006 7.95692 Y8 -1.44446 0.00000 0.00000 0.00056 0.00066 -1.44379 Z8 0.74545 0.00001 0.00000 0.00065 0.00064 0.74609 X9 10.27623 0.00000 0.00000 -0.00014 -0.00016 10.27607 Y9 -0.53243 -0.00001 0.00000 0.00103 0.00113 -0.53130 Z9 1.55129 0.00001 0.00000 0.00075 0.00075 1.55204 X10 11.78151 0.00000 0.00000 0.00003 0.00001 11.78151 Y10 -1.85867 0.00000 0.00000 0.00140 0.00150 -1.85718 Z10 1.94558 0.00001 0.00000 0.00128 0.00128 1.94687 X11 10.80155 0.00000 0.00000 -0.00051 -0.00053 10.80102 Y11 2.04098 0.00000 0.00000 0.00116 0.00126 2.04224 Z11 1.86768 0.00001 0.00000 0.00031 0.00030 1.86798 X12 8.95169 0.00000 0.00000 -0.00071 -0.00073 8.95096 Y12 3.77354 0.00000 0.00000 0.00082 0.00092 3.77446 Z12 1.33457 0.00001 0.00000 -0.00010 -0.00011 1.33446 X13 9.31137 0.00000 0.00000 -0.00104 -0.00105 9.31032 Y13 5.78492 0.00000 0.00000 0.00089 0.00099 5.78591 Z13 1.50011 0.00000 0.00000 -0.00030 -0.00031 1.49980 X14 6.54055 0.00000 0.00000 -0.00051 -0.00052 6.54003 Y14 2.95530 0.00000 0.00000 0.00035 0.00045 2.95575 Z14 0.57690 0.00001 0.00000 -0.00022 -0.00024 0.57666 X15 4.72478 0.00000 0.00000 -0.00086 -0.00087 4.72391 Y15 4.85829 0.00000 0.00000 -0.00001 0.00009 4.85838 Z15 -0.09711 0.00001 0.00000 -0.00026 -0.00028 -0.09740 X16 5.45827 0.00000 0.00000 -0.00127 -0.00127 5.45700 Y16 6.75984 0.00000 0.00000 0.00013 0.00023 6.76008 Z16 -0.37778 0.00000 0.00000 -0.00032 -0.00034 -0.37812 X17 0.65668 0.00000 0.00000 -0.00113 -0.00113 0.65555 Y17 6.37410 0.00000 0.00000 -0.00079 -0.00069 6.37342 Z17 -1.44551 0.00000 0.00000 -0.00020 -0.00025 -1.44575 X18 0.63266 0.00000 0.00000 -0.00116 -0.00115 0.63151 Y18 6.07739 0.00000 0.00000 -0.00116 -0.00105 6.07634 Z18 -3.49792 0.00001 0.00000 -0.00012 -0.00016 -3.49808 X19 1.32407 0.00000 0.00000 -0.00144 -0.00144 1.32263 Y19 9.11522 0.00000 0.00000 -0.00067 -0.00057 9.11465 Z19 -0.86882 0.00001 0.00000 -0.00061 -0.00065 -0.86947 X20 3.14975 0.00000 0.00000 -0.00156 -0.00155 3.14820 Y20 9.61482 0.00000 0.00000 -0.00062 -0.00052 9.61431 Z20 -1.69132 0.00000 0.00000 -0.00079 -0.00083 -1.69215 X21 1.47003 0.00000 0.00000 -0.00133 -0.00134 1.46869 Y21 9.36908 0.00000 0.00000 -0.00034 -0.00024 9.36884 Z21 1.18244 0.00000 0.00000 -0.00068 -0.00072 1.18172 X22 -0.71075 0.00000 0.00000 -0.00173 -0.00172 -0.71247 Y22 10.86482 0.00000 0.00000 -0.00109 -0.00098 10.86384 Z22 -1.95324 0.00000 0.00000 -0.00072 -0.00078 -1.95402 X23 -0.67534 0.00000 0.00000 -0.00185 -0.00184 -0.67718 Y23 10.74210 0.00000 0.00000 -0.00136 -0.00125 10.74084 Z23 -4.02087 0.00001 0.00000 -0.00068 -0.00073 -4.02159 X24 -0.26744 0.00000 0.00000 -0.00199 -0.00198 -0.26943 Y24 12.82009 0.00000 0.00000 -0.00098 -0.00087 12.81922 Z24 -1.46103 0.00000 0.00000 -0.00104 -0.00109 -1.46211 X25 -3.34458 0.00000 0.00000 -0.00155 -0.00155 -3.34613 Y25 10.16815 0.00000 0.00000 -0.00131 -0.00120 10.16695 Z25 -0.99924 0.00000 0.00000 -0.00050 -0.00056 -0.99981 X26 -4.76447 0.00000 0.00000 -0.00175 -0.00175 -4.76622 Y26 11.39576 0.00000 0.00000 -0.00158 -0.00146 11.39430 Z26 -1.85835 0.00000 0.00000 -0.00054 -0.00061 -1.85896 X27 -3.44007 0.00000 0.00000 -0.00146 -0.00147 -3.44154 Y27 10.47842 0.00000 0.00000 -0.00112 -0.00101 10.47740 Z27 1.04679 0.00000 0.00000 -0.00055 -0.00062 1.04618 X28 -3.99475 0.00000 0.00000 -0.00121 -0.00121 -3.99597 Y28 7.40603 0.00000 0.00000 -0.00143 -0.00132 7.40471 Z28 -1.56866 0.00000 0.00000 -0.00018 -0.00025 -1.56891 X29 -5.84414 0.00000 0.00000 -0.00114 -0.00114 -5.84528 Y29 6.96266 0.00000 0.00000 -0.00158 -0.00146 6.96120 Z29 -0.76379 0.00000 0.00000 -0.00015 -0.00023 -0.76401 X30 -4.10782 0.00000 0.00000 -0.00120 -0.00120 -4.10902 Y30 7.10955 0.00000 0.00000 -0.00162 -0.00151 7.10804 Z30 -3.61638 0.00000 0.00000 -0.00013 -0.00020 -3.61658 X31 -1.96769 0.00000 0.00000 -0.00098 -0.00099 -1.96868 Y31 5.69390 0.00000 0.00000 -0.00109 -0.00098 5.69292 Z31 -0.45799 0.00000 0.00000 -0.00010 -0.00016 -0.45815 X32 -1.95207 0.00000 0.00000 -0.00098 -0.00099 -1.95306 Y32 5.93321 0.00000 0.00000 -0.00103 -0.00092 5.93229 Z32 1.60445 0.00000 0.00000 -0.00013 -0.00019 1.60426 X33 -4.34323 0.00000 0.00000 -0.00041 -0.00042 -4.34365 Y33 1.97259 0.00000 0.00000 -0.00132 -0.00121 1.97138 Z33 -1.60813 0.00000 0.00000 -0.00030 -0.00037 -1.60850 X34 -5.92625 0.00000 0.00000 -0.00056 -0.00056 -5.92681 Y34 3.22740 0.00001 0.00000 -0.00145 -0.00133 3.22607 Z34 -1.98844 0.00000 0.00000 -0.00012 -0.00019 -1.98863 X35 -4.82778 0.00000 0.00000 -0.00002 -0.00003 -4.82781 Y35 -0.65582 0.00000 0.00000 -0.00133 -0.00122 -0.65704 Z35 -2.01066 -0.00001 0.00000 -0.00072 -0.00079 -2.01145 X36 -7.20600 0.00000 0.00000 0.00000 0.00000 -7.20600 Y36 -1.26778 0.00000 0.00000 -0.00157 -0.00146 -1.26924 Z36 -3.02131 -0.00001 0.00000 -0.00069 -0.00077 -3.02208 X37 -8.55058 0.00000 0.00000 -0.00015 -0.00015 -8.55072 Y37 0.23587 0.00000 0.00000 -0.00170 -0.00158 0.23429 Z37 -3.38448 0.00000 0.00000 -0.00061 -0.00070 -3.38518 X38 -7.80280 0.00000 0.00000 0.00020 0.00020 -7.80260 Y38 -3.73632 0.00000 0.00000 -0.00162 -0.00150 -3.73782 Z38 -3.52569 -0.00001 0.00000 -0.00060 -0.00068 -3.52638 X39 -5.97890 0.00001 0.00000 0.00039 0.00038 -5.97852 Y39 -5.60057 0.00000 0.00000 -0.00146 -0.00135 -5.60192 Z39 -3.10004 -0.00001 0.00000 -0.00059 -0.00067 -3.10071 X40 -6.47433 0.00000 0.00000 0.00051 0.00051 -6.47382 Y40 -7.52275 0.00000 0.00000 -0.00151 -0.00140 -7.52414 Z40 -3.58777 0.00000 0.00000 -0.00050 -0.00058 -3.58835 X41 -3.59033 0.00000 0.00000 0.00038 0.00037 -3.58996 Y41 -5.11194 0.00000 0.00000 -0.00121 -0.00109 -5.11303 Z41 -2.13068 -0.00001 0.00000 -0.00077 -0.00083 -2.13151 X42 -3.02139 0.00000 0.00000 0.00019 0.00018 -3.02120 Y42 -2.56269 0.00000 0.00000 -0.00114 -0.00103 -2.56373 Z42 -1.45084 0.00000 0.00000 -0.00087 -0.00093 -1.45177 X43 0.47589 0.00000 0.00000 -0.00027 -0.00030 0.47559 Y43 1.34692 0.00000 0.00000 -0.00180 -0.00169 1.34523 Z43 3.13801 0.00000 0.00000 -0.00050 -0.00055 3.13746 X44 -9.63453 0.00000 0.00000 0.00022 0.00022 -9.63431 Y44 -4.24621 0.00000 0.00000 -0.00180 -0.00168 -4.24789 Z44 -4.28076 0.00000 0.00000 -0.00052 -0.00061 -4.28137 X45 12.65635 0.00000 0.00000 -0.00066 -0.00068 12.65567 Y45 2.63930 0.00000 0.00000 0.00152 0.00161 2.64091 Z45 2.49138 0.00000 0.00000 0.00039 0.00040 2.49178 X46 -2.48912 -0.00001 0.00000 -0.00141 -0.00145 -2.49057 Y46 -2.26265 0.00000 0.00000 -0.00097 -0.00086 -2.26351 Z46 4.39996 0.00000 0.00000 -0.00176 -0.00182 4.39814 X47 -0.34028 -0.00001 0.00000 0.00014 0.00010 -0.34017 Y47 -1.15574 -0.00001 0.00000 -0.00361 -0.00351 -1.15925 Z47 5.47269 -0.00001 0.00000 -0.00212 -0.00217 5.47051 X48 -2.27283 0.00000 0.00000 -0.00356 -0.00360 -2.27643 Y48 -4.15784 0.00002 0.00000 -0.00064 -0.00053 -4.15836 Z48 3.67179 0.00001 0.00000 -0.00322 -0.00328 3.66851 X49 1.34840 -0.00001 0.00000 -0.00084 -0.00088 1.34752 Y49 -2.31403 0.00000 0.00000 -0.00476 -0.00465 -2.31868 Z49 5.31187 0.00000 0.00000 -0.00428 -0.00432 5.30754 X50 -0.35842 -0.00001 0.00000 0.00294 0.00289 -0.35553 Y50 0.52101 -0.00001 0.00000 -0.00569 -0.00558 0.51543 Z50 7.76212 -0.00001 0.00000 -0.00059 -0.00064 7.76148 X51 -2.10132 0.00001 0.00000 0.00399 0.00394 -2.09737 Y51 1.59157 -0.00001 0.00000 -0.00435 -0.00424 1.58732 Z51 7.96901 0.00000 0.00000 0.00137 0.00132 7.97033 X52 -0.13042 -0.00001 0.00000 0.00284 0.00279 -0.12763 Y52 -0.66632 0.00000 0.00000 -0.00743 -0.00733 -0.67365 Z52 9.43828 0.00000 0.00000 -0.00181 -0.00186 9.43643 X53 1.23732 -0.00001 0.00000 0.00404 0.00400 1.24131 Y53 1.82622 -0.00001 0.00000 -0.00703 -0.00692 1.81930 Z53 7.68838 0.00000 0.00000 -0.00031 -0.00036 7.68803 X54 -4.98379 -0.00001 0.00000 -0.00046 -0.00049 -4.98428 Y54 -1.22492 0.00000 0.00000 0.00168 0.00180 -1.22312 Z54 4.15562 -0.00001 0.00000 -0.00007 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-0.90971 Y67 -7.78161 0.00000 0.00000 -0.00088 -0.00077 -7.78238 Z67 0.82747 0.00000 0.00000 -0.00097 -0.00102 0.82645 X68 0.38782 0.00000 0.00000 0.00149 0.00146 0.38928 Y68 -9.38846 0.00000 0.00000 -0.00041 -0.00030 -9.38876 Z68 0.91176 0.00000 0.00000 -0.00114 -0.00119 0.91057 X69 0.03996 -0.00001 0.00000 0.00032 0.00030 0.04025 Y69 -6.17427 0.00000 0.00000 -0.00057 -0.00046 -6.17473 Z69 1.68441 -0.00001 0.00000 -0.00091 -0.00096 1.68346 X70 -2.59039 0.00000 0.00000 0.00114 0.00111 -2.58928 Y70 -8.26308 0.00000 0.00000 -0.00157 -0.00145 -8.26454 Z70 1.93431 0.00000 0.00000 -0.00092 -0.00098 1.93333 X71 0.76073 0.00001 0.00000 0.00050 0.00049 0.76123 Y71 -6.43838 0.00001 0.00000 -0.00042 -0.00032 -6.43870 Z71 -3.41524 -0.00001 0.00000 -0.00090 -0.00095 -3.41619 X72 1.56406 -0.00001 0.00000 0.00071 0.00070 1.56476 Y72 -4.70489 -0.00001 0.00000 -0.00097 -0.00087 -4.70575 Z72 -2.65517 0.00000 0.00000 -0.00009 -0.00013 -2.65530 X73 2.19242 -0.00001 0.00000 0.00036 0.00036 2.19278 Y73 -7.92476 0.00001 0.00000 -0.00055 -0.00045 -7.92521 Z73 -3.29239 -0.00001 0.00000 -0.00203 -0.00207 -3.29446 X74 0.30638 0.00001 0.00000 0.00020 0.00020 0.30658 Y74 -6.14611 0.00000 0.00000 0.00074 0.00085 -6.14526 Z74 -5.41204 0.00002 0.00000 -0.00056 -0.00061 -5.41264 X75 5.27945 -0.00001 0.00000 0.00033 0.00030 5.27976 Y75 -5.23946 -0.00001 0.00000 0.00078 0.00088 -5.23858 Z75 1.84330 0.00001 0.00000 0.00183 0.00181 1.84510 X76 5.64716 -0.00001 0.00000 0.00007 0.00003 5.64719 Y76 -4.99431 0.00000 0.00000 0.00204 0.00215 -4.99216 Z76 3.86505 -0.00001 0.00000 0.00166 0.00164 3.86668 X77 3.55230 0.00000 0.00000 0.00017 0.00015 3.55244 Y77 -4.24101 0.00000 0.00000 0.00009 0.00020 -4.24081 Z77 1.35425 0.00001 0.00000 0.00109 0.00106 1.35531 X78 4.98996 0.00000 0.00000 0.00079 0.00076 4.99072 Y78 -7.25530 0.00001 0.00000 0.00055 0.00065 -7.25465 Z78 1.48533 0.00001 0.00000 0.00307 0.00304 1.48837 X79 7.08214 0.00001 0.00000 0.00042 0.00042 7.08255 Y79 -4.67536 0.00000 0.00000 -0.00063 -0.00053 -4.67590 Z79 -2.56320 0.00000 0.00000 0.00162 0.00160 -2.56160 X80 5.47840 0.00000 0.00000 0.00042 0.00041 5.47882 Y80 -3.57248 0.00000 0.00000 -0.00092 -0.00082 -3.57330 Z80 -3.23297 0.00000 0.00000 0.00115 0.00113 -3.23185 X81 8.76079 0.00000 0.00000 0.00045 0.00045 8.76124 Y81 -4.11734 0.00000 0.00000 -0.00100 -0.00090 -4.11823 Z81 -3.63431 0.00000 0.00000 0.00150 0.00148 -3.63283 X82 6.70522 0.00000 0.00000 0.00049 0.00048 6.70571 Y82 -6.67116 0.00000 0.00000 -0.00077 -0.00067 -6.67183 Z82 -2.94943 0.00000 0.00000 0.00232 0.00230 -2.94713 X83 -2.57242 0.00000 0.00000 0.00098 0.00097 -2.57145 Y83 -9.71725 0.00000 0.00000 -0.00093 -0.00082 -9.71807 Z83 -3.08792 -0.00001 0.00000 -0.00104 -0.00110 -3.08902 X84 -4.18797 0.00000 0.00000 0.00112 0.00110 -4.18687 Y84 -10.48799 0.00000 0.00000 -0.00123 -0.00112 -10.48910 Z84 -2.05388 -0.00001 0.00000 -0.00106 -0.00113 -2.05501 X85 -3.10217 0.00000 0.00000 0.00083 0.00083 -3.10135 Y85 -9.49952 0.00000 0.00000 -0.00078 -0.00067 -9.50019 Z85 -5.07368 0.00000 0.00000 -0.00095 -0.00101 -5.07469 X86 -1.05537 0.00000 0.00000 0.00116 0.00114 -1.05422 Y86 -11.11610 0.00000 0.00000 -0.00072 -0.00061 -11.11671 Z86 -2.99569 0.00000 0.00000 -0.00126 -0.00131 -2.99700 X87 9.84284 0.00000 0.00000 0.00041 0.00039 9.84323 Y87 -5.86437 -0.00001 0.00000 0.00072 0.00082 -5.86356 Z87 1.03274 0.00000 0.00000 0.00208 0.00208 1.03482 X88 9.42059 0.00000 0.00000 0.00064 0.00062 9.42121 Y88 -7.85463 -0.00001 0.00000 0.00058 0.00068 -7.85395 Z88 0.67374 0.00000 0.00000 0.00248 0.00248 0.67622 X89 11.52145 0.00001 0.00000 0.00048 0.00046 11.52190 Y89 -5.37901 0.00000 0.00000 0.00066 0.00075 -5.37826 Z89 -0.07074 0.00000 0.00000 0.00210 0.00210 -0.06864 X90 10.29570 0.00000 0.00000 0.00021 0.00018 10.29588 Y90 -5.67230 0.00000 0.00000 0.00119 0.00129 -5.67101 Z90 3.04081 0.00001 0.00000 0.00210 0.00209 3.04291 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009971 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-1.291641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.357371 0.618659 0.088391 2 17 0 0.537005 0.882193 -3.650929 3 8 0 1.988943 -0.174101 -0.214643 4 8 0 -0.430259 -1.091029 -0.145313 5 7 0 1.159932 2.387339 -0.245083 6 7 0 -1.241223 1.514634 -0.502148 7 6 0 3.160774 0.308253 0.171505 8 6 0 4.232960 -0.598073 0.427334 9 6 0 5.437978 -0.063869 0.855980 10 1 0 6.259719 -0.732059 1.076969 11 6 0 5.662051 1.309337 1.010511 12 6 0 4.650265 2.184591 0.712801 13 1 0 4.798738 3.256392 0.790249 14 6 0 3.394642 1.698367 0.308824 15 6 0 2.397799 2.663657 -0.064086 16 1 0 2.747617 3.682631 -0.220895 17 6 0 0.220182 3.374370 -0.798690 18 1 0 0.220378 3.205659 -1.883083 19 6 0 0.515124 4.840558 -0.506887 20 1 0 1.472998 5.137558 -0.939263 21 1 0 0.580326 4.989078 0.577521 22 6 0 -0.593015 5.718020 -1.096840 23 1 0 -0.564943 5.642485 -2.190083 24 1 0 -0.400239 6.763652 -0.846025 25 6 0 -1.974609 5.300949 -0.596298 26 1 0 -2.747658 5.916263 -1.062165 27 1 0 -2.038219 5.474260 0.484289 28 6 0 -2.260027 3.824048 -0.884132 29 1 0 -3.231546 3.556152 -0.461551 30 1 0 -2.306921 3.653760 -1.966338 31 6 0 -1.156872 2.966340 -0.280539 32 1 0 -1.160378 3.104421 0.809479 33 6 0 -2.333006 0.943831 -0.876006 34 1 0 -3.194440 1.572871 -1.089062 35 6 0 -2.534100 -0.458033 -1.076143 36 6 0 -3.775775 -0.835770 -1.614946 37 1 0 -4.516260 -0.070191 -1.819630 38 6 0 -4.039246 -2.155960 -1.869951 39 6 0 -3.038147 -3.102065 -1.628661 40 1 0 -3.259244 -4.131210 -1.877564 41 6 0 -1.788337 -2.789544 -1.111062 42 6 0 -1.541824 -1.426283 -0.763759 43 8 0 0.212199 0.736888 1.653817 44 1 0 -4.994888 -2.467155 -2.272344 45 1 0 6.628456 1.667135 1.343064 46 6 0 -1.286891 -1.224963 2.331648 47 6 0 -0.175905 -0.591360 2.899679 48 1 0 -1.132604 -2.226466 1.956763 49 1 0 0.740676 -1.170846 2.825160 50 6 0 -0.225806 0.306257 4.102572 51 1 0 -1.169393 0.838597 4.201684 52 1 0 -0.086657 -0.308736 4.996167 53 1 0 0.592234 1.027883 4.061462 54 6 0 -2.625894 -0.727078 2.189675 55 6 0 -2.954289 0.641630 2.239901 56 6 0 -3.636005 -1.647369 1.851262 57 6 0 -4.247168 1.062432 1.977458 58 1 0 -2.185321 1.377078 2.436915 59 6 0 -4.929540 -1.223915 1.609411 60 1 0 -3.386616 -2.699644 1.772520 61 6 0 -5.237100 0.133024 1.668178 62 1 0 -4.482665 2.119718 2.001928 63 1 0 -5.695510 -1.944937 1.351634 64 1 0 -6.246496 0.468606 1.460915 65 6 0 -0.700372 -3.868466 -0.990366 66 6 0 4.069324 -2.105063 0.197910 67 6 0 -0.326568 -4.130207 0.477312 68 1 0 0.392763 -4.952615 0.534804 69 1 0 0.140122 -3.256111 0.924835 70 1 0 -1.208550 -4.413431 1.060429 71 6 0 0.543763 -3.408641 -1.769867 72 1 0 0.930790 -2.471803 -1.374357 73 1 0 1.330619 -4.164755 -1.692726 74 1 0 0.304045 -3.273599 -2.829317 75 6 0 2.891017 -2.653275 1.021558 76 1 0 3.073533 -2.504508 2.091036 77 1 0 1.958956 -2.163621 0.751447 78 1 0 2.780463 -3.727118 0.843086 79 6 0 3.847534 -2.342865 -1.307684 80 1 0 2.979287 -1.796238 -1.673475 81 1 0 4.727392 -2.019543 -1.872359 82 1 0 3.690234 -3.408012 -1.501783 83 6 0 -1.152727 -5.208888 -1.588963 84 1 0 -1.994654 -5.643941 -1.042601 85 1 0 -1.430731 -5.115274 -2.642529 86 1 0 -0.322258 -5.916952 -1.527767 87 6 0 5.319505 -2.894972 0.610547 88 1 0 5.138117 -3.957964 0.430530 89 1 0 6.200938 -2.610087 0.029222 90 1 0 5.548223 -2.773026 1.673452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899905 0.0754765 0.0562027 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.4637173137 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.3487288519 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94266017 A.U. after 15 cycles Convg = 0.8827D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000004370 -0.000000338 0.000001896 2 17 0.000010604 0.000009545 0.000000459 3 8 -0.000001543 0.000000588 0.000003557 4 8 0.000002031 -0.000002928 0.000001271 5 7 0.000001452 -0.000001644 0.000004711 6 7 -0.000002532 0.000003197 -0.000001811 7 6 -0.000001755 0.000002415 0.000004506 8 6 0.000001932 -0.000000155 0.000006839 9 6 -0.000002928 -0.000003384 0.000006711 10 1 0.000002328 -0.000002082 0.000004750 11 6 0.000001955 -0.000001926 0.000010014 12 6 -0.000004046 0.000001665 0.000007393 13 1 -0.000000511 0.000000907 0.000003675 14 6 -0.000000638 0.000002148 0.000006153 15 6 -0.000000454 0.000000464 0.000005655 16 1 -0.000000259 0.000000406 0.000002840 17 6 0.000001791 -0.000000176 0.000004998 18 1 0.000000043 -0.000000724 -0.000002404 19 6 -0.000000216 0.000001709 0.000004166 20 1 0.000005122 0.000002416 0.000000618 21 1 0.000000785 0.000000604 0.000007833 22 6 0.000005411 0.000000538 0.000007222 23 1 0.000001972 0.000000812 -0.000004317 24 1 0.000002794 0.000003768 0.000003582 25 6 -0.000000375 0.000000078 0.000001647 26 1 0.000000402 0.000000557 0.000000520 27 1 -0.000000310 0.000000917 0.000006528 28 6 0.000002569 0.000000392 0.000002474 29 1 -0.000002497 -0.000000354 0.000000506 30 1 0.000000918 0.000000369 -0.000003828 31 6 -0.000000467 -0.000001018 0.000000506 32 1 0.000000308 -0.000000221 0.000003450 33 6 0.000001453 -0.000000522 -0.000001524 34 1 -0.000001209 0.000001292 -0.000001184 35 6 0.000001501 0.000001720 -0.000006335 36 6 0.000003330 0.000002072 -0.000007284 37 1 -0.000000727 0.000003417 -0.000002212 38 6 0.000000269 0.000004140 -0.000008566 39 6 0.000004169 0.000000241 -0.000007226 40 1 0.000000864 0.000000488 -0.000003516 41 6 0.000001819 0.000000696 -0.000005754 42 6 0.000001828 0.000000702 -0.000003312 43 8 -0.000003341 -0.000003185 0.000003829 44 1 0.000000583 0.000001791 -0.000003714 45 1 -0.000000560 -0.000001191 0.000004436 46 6 -0.000004356 0.000001426 0.000000645 47 6 -0.000010433 -0.000005199 -0.000003161 48 1 -0.000002453 0.000012756 0.000003910 49 1 -0.000007145 0.000002124 -0.000001356 50 6 -0.000008811 -0.000006832 -0.000003497 51 1 0.000005908 -0.000007628 -0.000000941 52 1 -0.000005267 0.000002227 -0.000004882 53 1 -0.000007668 -0.000007102 -0.000001988 54 6 -0.000010373 0.000000187 -0.000006317 55 6 -0.000010810 -0.000010470 -0.000004309 56 6 -0.000002348 0.000010173 -0.000006921 57 6 -0.000003315 -0.000015604 -0.000003899 58 1 -0.000013162 -0.000015172 -0.000004229 59 6 0.000005463 0.000008590 -0.000004230 60 1 -0.000003115 0.000016837 -0.000001136 61 6 0.000010619 -0.000004066 -0.000002768 62 1 0.000001948 -0.000019390 -0.000002053 63 1 0.000012789 0.000012057 0.000000695 64 1 0.000013383 -0.000005868 -0.000000146 65 6 0.000001978 0.000001492 -0.000003768 66 6 -0.000001532 -0.000001236 0.000004814 67 6 -0.000001327 0.000000084 -0.000002870 68 1 -0.000000327 -0.000000319 -0.000002160 69 1 -0.000001667 0.000000429 -0.000001949 70 1 -0.000000614 -0.000000645 -0.000002199 71 6 -0.000003990 -0.000001505 0.000003942 72 1 0.000003662 0.000012965 0.000003693 73 1 0.000007201 -0.000007814 0.000001982 74 1 -0.000001574 0.000002743 -0.000016339 75 6 0.000001842 0.000001806 -0.000001570 76 1 -0.000000952 0.000001105 0.000015968 77 1 -0.000010496 0.000009293 -0.000001725 78 1 -0.000001512 -0.000011062 -0.000003917 79 6 0.000003871 0.000000681 0.000001001 80 1 -0.000003465 0.000004612 -0.000001681 81 1 0.000004328 0.000000821 -0.000001756 82 1 0.000001458 -0.000004704 0.000000172 83 6 0.000001866 0.000002088 -0.000005933 84 1 -0.000001462 0.000000394 -0.000002342 85 1 0.000001366 0.000001212 -0.000007389 86 1 0.000002319 -0.000001794 -0.000002954 87 6 -0.000000757 -0.000004881 0.000002786 88 1 -0.000000049 -0.000003668 0.000001611 89 1 0.000001418 -0.000001171 0.000001074 90 1 -0.000000674 -0.000000173 0.000008341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019390 RMS 0.000004999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14725 0.00007 0.00009 0.00017 0.00042 Eigenvalues --- 0.00049 0.00063 0.00070 0.00077 0.00103 Eigenvalues --- 0.00112 0.00126 0.00142 0.00151 0.00180 Eigenvalues --- 0.00199 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00303 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01450 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02982 Eigenvalues --- 0.03063 0.03279 0.03374 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.04999 Eigenvalues --- 0.05072 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06515 Eigenvalues --- 0.06699 0.06737 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07182 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08529 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10869 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12496 0.12607 Eigenvalues --- 0.12683 0.12772 0.13497 0.14337 0.14623 Eigenvalues --- 0.15222 0.15325 0.16062 0.16307 0.16939 Eigenvalues --- 0.17179 0.17567 0.18133 0.18226 0.18265 Eigenvalues --- 0.18407 0.18501 0.18551 0.19601 0.19663 Eigenvalues --- 0.19986 0.20257 0.20364 0.20746 0.21504 Eigenvalues --- 0.21701 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25387 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33640 0.36686 Eigenvalues --- 0.37768 0.39860 0.41042 0.41627 0.42266 Eigenvalues --- 0.42459 0.42582 0.44100 0.45579 0.47014 Eigenvalues --- 0.47837 0.49394 0.49532 0.52718 0.52765 Eigenvalues --- 0.54346 0.59110 0.60990 0.61844 0.62526 Eigenvalues --- 0.63611 0.65553 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71171 0.71319 Eigenvalues --- 0.71742 0.72094 0.72740 0.75061 0.75952 Eigenvalues --- 0.76219 0.76845 0.78429 0.79432 0.80457 Eigenvalues --- 0.80911 0.81329 0.81442 0.81539 0.81670 Eigenvalues --- 0.82357 0.83090 0.83134 0.83401 0.83974 Eigenvalues --- 0.84510 0.85118 0.85906 0.86191 0.87437 Eigenvalues --- 0.87504 0.87768 0.87861 0.88403 0.88782 Eigenvalues --- 0.89316 0.91970 0.93904 0.94680 0.96014 Eigenvalues --- 0.99167 0.99390 0.99907 1.02298 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09918 1.12191 Eigenvalues --- 1.16157 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49977 -0.46852 0.45951 -0.31667 0.22998 X43 Z46 Z4 Y4 Z48 1 -0.16974 -0.16516 0.12742 -0.11832 0.10722 RFO step: Lambda0=2.522704268D-13 Lambda=-8.09750216D-08. Linear search not attempted -- option 19 set. TrRot= 0.000010 0.000018 -0.000073 0.000002 0.000012 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72362 0.00000 0.00000 0.00005 0.00005 0.72367 Y1 1.14246 0.00000 0.00000 0.00023 0.00025 1.14271 Z1 0.17542 0.00000 0.00000 -0.00060 -0.00068 0.17474 X2 1.04026 0.00001 0.00000 -0.00041 -0.00049 1.03977 Y2 1.70113 0.00001 0.00000 0.00070 0.00072 1.70185 Z2 -6.88739 0.00000 0.00000 -0.00068 -0.00076 -6.88815 X3 3.74331 0.00000 0.00000 -0.00003 -0.00002 3.74329 Y3 -0.46719 0.00000 0.00000 0.00018 0.00022 -0.46697 Z3 -0.43201 0.00000 0.00000 -0.00078 -0.00089 -0.43290 X4 -0.89090 0.00000 0.00000 0.00000 0.00001 -0.89089 Y4 -2.02385 0.00000 0.00000 0.00021 0.00023 -2.02363 Z4 -0.28992 0.00000 0.00000 -0.00055 -0.00062 -0.29054 X5 2.36430 0.00000 0.00000 0.00005 0.00004 2.36434 Y5 4.43031 0.00000 0.00000 0.00021 0.00023 4.43055 Z5 -0.43000 0.00000 0.00000 -0.00078 -0.00088 -0.43088 X6 -2.23626 0.00000 0.00000 -0.00008 -0.00010 -2.23636 Y6 2.96231 0.00000 0.00000 0.00034 0.00034 2.96265 Z6 -0.90403 0.00000 0.00000 -0.00015 -0.00019 -0.90422 X7 5.99554 0.00000 0.00000 -0.00012 -0.00010 5.99544 Y7 0.35066 0.00000 0.00000 0.00011 0.00016 0.35082 Z7 0.29303 0.00000 0.00000 -0.00040 -0.00055 0.29248 X8 7.95692 0.00000 0.00000 -0.00045 -0.00043 7.95649 Y8 -1.44379 0.00000 0.00000 0.00001 0.00006 -1.44373 Z8 0.74609 0.00001 0.00000 0.00060 0.00043 0.74652 X9 10.27607 0.00000 0.00000 -0.00044 -0.00041 10.27567 Y9 -0.53130 0.00000 0.00000 -0.00001 0.00005 -0.53124 Z9 1.55204 0.00001 0.00000 0.00058 0.00038 1.55242 X10 11.78151 0.00000 0.00000 -0.00066 -0.00062 11.78089 Y10 -1.85718 0.00000 0.00000 -0.00007 0.00000 -1.85718 Z10 1.94687 0.00000 0.00000 0.00127 0.00106 1.94792 X11 10.80102 0.00000 0.00000 -0.00016 -0.00014 10.80088 Y11 2.04224 0.00000 0.00000 0.00004 0.00010 2.04234 Z11 1.86798 0.00001 0.00000 -0.00026 -0.00046 1.86752 X12 8.95096 0.00000 0.00000 0.00006 0.00007 8.95103 Y12 3.77446 0.00000 0.00000 0.00009 0.00015 3.77460 Z12 1.33446 0.00001 0.00000 -0.00092 -0.00110 1.33336 X13 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-0.00123 -3.57453 Z80 -3.23185 0.00000 0.00000 0.00062 0.00048 -3.23136 X81 8.76124 0.00000 0.00000 0.00065 0.00064 8.76187 Y81 -4.11823 0.00000 0.00000 -0.00185 -0.00179 -4.12003 Z81 -3.63283 0.00000 0.00000 0.00203 0.00185 -3.63098 X82 6.70571 0.00000 0.00000 0.00008 0.00009 6.70579 Y82 -6.67183 0.00000 0.00000 -0.00133 -0.00128 -6.67311 Z82 -2.94713 0.00000 0.00000 0.00230 0.00215 -2.94499 X83 -2.57145 0.00000 0.00000 -0.00023 -0.00022 -2.57167 Y83 -9.71807 0.00000 0.00000 0.00051 0.00051 -9.71756 Z83 -3.08902 -0.00001 0.00000 -0.00143 -0.00147 -3.09049 X84 -4.18687 0.00000 0.00000 -0.00031 -0.00027 -4.18714 Y84 -10.48910 0.00000 0.00000 0.00039 0.00039 -10.48871 Z84 -2.05501 0.00000 0.00000 -0.00162 -0.00164 -2.05665 X85 -3.10135 0.00000 0.00000 -0.00011 -0.00012 -3.10147 Y85 -9.50019 0.00000 0.00000 0.00080 0.00080 -9.49939 Z85 -5.07469 -0.00001 0.00000 -0.00144 -0.00148 -5.07617 X86 -1.05422 0.00000 0.00000 -0.00027 -0.00024 -1.05447 Y86 -11.11671 0.00000 0.00000 0.00045 0.00046 -11.11625 Z86 -2.99700 0.00000 0.00000 -0.00154 -0.00160 -2.99861 X87 9.84323 0.00000 0.00000 -0.00143 -0.00138 9.84185 Y87 -5.86356 0.00000 0.00000 -0.00023 -0.00017 -5.86373 Z87 1.03482 0.00000 0.00000 0.00325 0.00306 1.03787 X88 9.42121 0.00000 0.00000 -0.00177 -0.00172 9.41950 Y88 -7.85395 0.00000 0.00000 -0.00033 -0.00027 -7.85421 Z88 0.67622 0.00000 0.00000 0.00419 0.00401 0.68023 X89 11.52190 0.00000 0.00000 -0.00096 -0.00092 11.52098 Y89 -5.37826 0.00000 0.00000 -0.00123 -0.00117 -5.37942 Z89 -0.06864 0.00000 0.00000 0.00354 0.00334 -0.06530 X90 10.29588 0.00000 0.00000 -0.00204 -0.00197 10.29390 Y90 -5.67101 0.00000 0.00000 0.00078 0.00084 -5.67017 Z90 3.04291 0.00001 0.00000 0.00329 0.00309 3.04600 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004010 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-1.678204D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.357564 0.618657 0.088158 2 17 0 0.536738 0.882806 -3.651191 3 8 0 1.988860 -0.174540 -0.215183 4 8 0 -0.430572 -1.090802 -0.145657 5 7 0 1.160586 2.387142 -0.245268 6 7 0 -1.240903 1.515187 -0.501920 7 6 0 3.160805 0.307417 0.171131 8 6 0 4.232585 -0.599286 0.427303 9 6 0 5.437790 -0.065467 0.855911 10 1 0 6.259244 -0.733937 1.077125 11 6 0 5.662392 1.307685 1.010141 12 6 0 4.650943 2.183276 0.712255 13 1 0 4.799809 3.255032 0.789564 14 6 0 3.395154 1.697459 0.308314 15 6 0 2.398577 2.663063 -0.064510 16 1 0 2.748693 3.681927 -0.221372 17 6 0 0.221013 3.374508 -0.798589 18 1 0 0.220916 3.205897 -1.883005 19 6 0 0.516469 4.840584 -0.506691 20 1 0 1.474331 5.137357 -0.939272 21 1 0 0.581986 4.988957 0.577728 22 6 0 -0.591546 5.718457 -1.096266 23 1 0 -0.563757 5.643056 -2.189536 24 1 0 -0.398384 6.764003 -0.845357 25 6 0 -1.973157 5.301737 -0.595442 26 1 0 -2.746130 5.917339 -1.061053 27 1 0 -2.036462 5.474934 0.485191 28 6 0 -2.259089 3.824952 -0.883394 29 1 0 -3.230596 3.557285 -0.460623 30 1 0 -2.306278 3.654808 -1.965619 31 6 0 -1.156054 2.966841 -0.280156 32 1 0 -1.159259 3.104798 0.809884 33 6 0 -2.332941 0.944738 -0.875563 34 1 0 -3.194274 1.574032 -1.088289 35 6 0 -2.534442 -0.457042 -1.075918 36 6 0 -3.776327 -0.834329 -1.614548 37 1 0 -4.516668 -0.068511 -1.818872 38 6 0 -4.040174 -2.154384 -1.869873 39 6 0 -3.039256 -3.100800 -1.629056 40 1 0 -3.260659 -4.129820 -1.878203 41 6 0 -1.789271 -2.788735 -1.111598 42 6 0 -1.542344 -1.425625 -0.763977 43 8 0 0.212715 0.736751 1.653617 44 1 0 -4.995975 -2.465229 -2.272160 45 1 0 6.628921 1.665176 1.342662 46 6 0 -1.286380 -1.225017 2.331594 47 6 0 -0.175235 -0.591597 2.899462 48 1 0 -1.132246 -2.226461 1.956536 49 1 0 0.741276 -1.171141 2.824661 50 6 0 -0.224792 0.305900 4.102433 51 1 0 -1.168317 0.838270 4.201833 52 1 0 -0.085454 -0.309167 4.995936 53 1 0 0.593268 1.027479 4.061170 54 6 0 -2.625363 -0.727037 2.189984 55 6 0 -2.953685 0.641652 2.240499 56 6 0 -3.635568 -1.647219 1.851658 57 6 0 -4.246599 1.062534 1.978468 58 1 0 -2.184645 1.377023 2.437413 59 6 0 -4.929129 -1.223687 1.610210 60 1 0 -3.386227 -2.699470 1.772694 61 6 0 -5.236628 0.133228 1.669303 62 1 0 -4.482050 2.119805 2.003167 63 1 0 -5.695176 -1.944626 1.352510 64 1 0 -6.246053 0.468871 1.462376 65 6 0 -0.701622 -3.868019 -0.991251 66 6 0 4.068331 -2.106272 0.198273 67 6 0 -0.327917 -4.130238 0.476366 68 1 0 0.391078 -4.952953 0.533685 69 1 0 0.139139 -3.256421 0.924041 70 1 0 -1.210014 -4.413202 1.059432 71 6 0 0.542673 -3.408412 -1.770626 72 1 0 0.929845 -2.471631 -1.375059 73 1 0 1.329381 -4.164703 -1.693377 74 1 0 0.303091 -3.273332 -2.830134 75 6 0 2.889500 -2.653720 1.021681 76 1 0 3.071801 -2.504902 2.091208 77 1 0 1.957771 -2.163595 0.751232 78 1 0 2.778425 -3.727540 0.843311 79 6 0 3.846917 -2.344402 -1.307324 80 1 0 2.978995 -1.797526 -1.673526 81 1 0 4.727076 -2.021580 -1.871818 82 1 0 3.689258 -3.409544 -1.501183 83 6 0 -1.154391 -5.208155 -1.590189 84 1 0 -1.996430 -5.643104 -1.043912 85 1 0 -1.432390 -5.114188 -2.643730 86 1 0 -0.324124 -5.916484 -1.529195 87 6 0 5.318002 -2.896633 0.611574 88 1 0 5.136130 -3.959607 0.431949 89 1 0 6.199737 -2.612440 0.030379 90 1 0 5.546486 -2.774350 1.674489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899855 0.0754790 0.0562052 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.4846476259 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.3696576099 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94266029 A.U. after 11 cycles Convg = 0.2302D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000002121 -0.000000111 -0.000000177 2 17 0.000009903 0.000008512 0.000001939 3 8 -0.000001904 0.000002168 0.000002814 4 8 0.000000769 -0.000000395 -0.000000204 5 7 0.000000988 0.000000005 0.000005339 6 7 -0.000000328 0.000002600 -0.000000096 7 6 -0.000001609 0.000001508 0.000004476 8 6 0.000000851 -0.000000525 0.000006013 9 6 -0.000002497 -0.000003104 0.000006761 10 1 0.000001440 -0.000002627 0.000004084 11 6 0.000000999 -0.000000950 0.000009909 12 6 -0.000003204 0.000000811 0.000007751 13 1 -0.000000286 0.000000913 0.000003893 14 6 -0.000000451 0.000001270 0.000006340 15 6 0.000000112 0.000000424 0.000005891 16 1 0.000000109 0.000000483 0.000002797 17 6 0.000001656 0.000000947 0.000003882 18 1 0.000000042 -0.000000323 0.000000622 19 6 0.000001861 -0.000000104 0.000005808 20 1 0.000000985 -0.000000241 0.000002961 21 1 0.000000361 -0.000000243 0.000001728 22 6 0.000001888 0.000001667 0.000004708 23 1 0.000001298 0.000000992 0.000003026 24 1 0.000000625 -0.000000912 0.000002096 25 6 0.000002140 0.000000597 0.000003004 26 1 0.000000835 0.000000738 0.000000952 27 1 0.000000414 -0.000000114 0.000000428 28 6 0.000001086 0.000001372 0.000000913 29 1 0.000001510 0.000001236 -0.000000409 30 1 0.000001160 0.000001194 0.000001101 31 6 0.000001026 0.000000539 0.000001426 32 1 -0.000000033 -0.000000640 0.000000735 33 6 0.000001286 0.000000172 -0.000001684 34 1 0.000000141 0.000001375 -0.000000885 35 6 0.000001298 0.000000448 -0.000005029 36 6 0.000003182 0.000002183 -0.000006420 37 1 0.000000135 0.000002266 -0.000002227 38 6 0.000001623 0.000003139 -0.000008054 39 6 0.000002604 0.000001618 -0.000007267 40 1 0.000001439 0.000000318 -0.000003518 41 6 0.000001979 0.000000798 -0.000005342 42 6 0.000002023 0.000000711 -0.000003408 43 8 -0.000003400 -0.000001924 0.000003643 44 1 0.000000974 0.000001542 -0.000003682 45 1 -0.000000646 -0.000000969 0.000004429 46 6 -0.000003952 -0.000001573 -0.000001898 47 6 -0.000005206 -0.000002969 -0.000001882 48 1 -0.000001236 0.000002925 -0.000000015 49 1 -0.000002109 -0.000001064 -0.000000764 50 6 -0.000007106 -0.000005806 -0.000001951 51 1 -0.000000944 -0.000002496 -0.000000637 52 1 -0.000003348 -0.000001709 -0.000000450 53 1 -0.000002063 -0.000001579 -0.000000089 54 6 -0.000004363 -0.000001764 -0.000004630 55 6 -0.000003584 -0.000005327 -0.000002866 56 6 -0.000001385 0.000000945 -0.000006673 57 6 -0.000003603 -0.000004688 -0.000004521 58 1 -0.000003610 -0.000004995 -0.000001575 59 6 -0.000001370 0.000001901 -0.000006667 60 1 -0.000002361 0.000004447 -0.000002400 61 6 0.000001357 -0.000001712 -0.000005447 62 1 -0.000000026 -0.000005938 -0.000001762 63 1 0.000002407 0.000003083 -0.000002860 64 1 0.000001969 -0.000001380 -0.000002694 65 6 0.000000846 0.000001700 -0.000005053 66 6 -0.000002179 0.000002407 0.000003966 67 6 -0.000001163 -0.000000269 -0.000004977 68 1 -0.000000994 -0.000000064 -0.000001958 69 1 -0.000000937 -0.000001186 -0.000001031 70 1 -0.000000233 -0.000000917 -0.000002544 71 6 0.000005066 0.000002496 -0.000005281 72 1 -0.000000513 -0.000002253 -0.000001777 73 1 -0.000002454 0.000004189 -0.000002263 74 1 0.000002738 0.000001280 0.000003756 75 6 -0.000002050 -0.000002000 0.000003818 76 1 -0.000002403 -0.000000613 0.000004863 77 1 -0.000002441 -0.000001200 0.000000970 78 1 -0.000000282 -0.000001596 0.000000663 79 6 0.000003461 -0.000000361 0.000001149 80 1 -0.000003559 0.000004726 -0.000001192 81 1 0.000003890 0.000000729 -0.000001112 82 1 0.000001279 -0.000001913 0.000000434 83 6 0.000001719 0.000001621 -0.000007241 84 1 0.000000049 0.000000349 -0.000003534 85 1 0.000001162 0.000001551 -0.000002993 86 1 0.000000093 0.000001144 -0.000003106 87 6 -0.000000884 -0.000004604 0.000004107 88 1 0.000000181 -0.000004858 0.000001405 89 1 0.000004308 0.000000714 -0.000001065 90 1 -0.000000673 -0.000000733 0.000008711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009909 RMS 0.000002983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14725 0.00008 0.00009 0.00015 0.00042 Eigenvalues --- 0.00049 0.00063 0.00069 0.00077 0.00103 Eigenvalues --- 0.00112 0.00126 0.00142 0.00150 0.00180 Eigenvalues --- 0.00199 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00303 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01449 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02982 Eigenvalues --- 0.03063 0.03279 0.03374 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.04999 Eigenvalues --- 0.05072 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06515 Eigenvalues --- 0.06699 0.06737 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07182 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08529 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10869 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12496 0.12607 Eigenvalues --- 0.12683 0.12772 0.13496 0.14337 0.14623 Eigenvalues --- 0.15222 0.15325 0.16062 0.16307 0.16939 Eigenvalues --- 0.17179 0.17567 0.18133 0.18226 0.18265 Eigenvalues --- 0.18407 0.18501 0.18551 0.19601 0.19663 Eigenvalues --- 0.19986 0.20257 0.20364 0.20746 0.21504 Eigenvalues --- 0.21701 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25387 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33640 0.36686 Eigenvalues --- 0.37768 0.39860 0.41042 0.41627 0.42266 Eigenvalues --- 0.42459 0.42582 0.44100 0.45579 0.47014 Eigenvalues --- 0.47837 0.49394 0.49532 0.52718 0.52765 Eigenvalues --- 0.54346 0.59110 0.60990 0.61844 0.62526 Eigenvalues --- 0.63611 0.65553 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71171 0.71319 Eigenvalues --- 0.71742 0.72095 0.72740 0.75061 0.75952 Eigenvalues --- 0.76219 0.76845 0.78429 0.79432 0.80457 Eigenvalues --- 0.80911 0.81329 0.81442 0.81539 0.81670 Eigenvalues --- 0.82357 0.83090 0.83134 0.83401 0.83974 Eigenvalues --- 0.84510 0.85118 0.85906 0.86191 0.87437 Eigenvalues --- 0.87504 0.87768 0.87861 0.88403 0.88782 Eigenvalues --- 0.89316 0.91970 0.93904 0.94680 0.96014 Eigenvalues --- 0.99167 0.99390 0.99907 1.02298 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09918 1.12191 Eigenvalues --- 1.16157 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49976 -0.46853 0.45951 -0.31667 0.22998 X43 Z46 Z4 Y4 Z48 1 -0.16974 -0.16516 0.12742 -0.11832 0.10722 RFO step: Lambda0=1.568291330D-11 Lambda=-3.38007987D-08. Linear search not attempted -- option 19 set. TrRot= -0.000020 0.000012 -0.000007 0.000001 0.000006 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72367 0.00000 0.00000 -0.00008 -0.00010 0.72356 Y1 1.14271 0.00000 0.00000 0.00003 0.00005 1.14275 Z1 0.17474 0.00000 0.00000 -0.00033 -0.00035 0.17440 X2 1.03977 0.00001 0.00000 -0.00045 -0.00052 1.03925 Y2 1.70185 0.00001 0.00000 0.00042 0.00044 1.70228 Z2 -6.88815 0.00000 0.00000 -0.00032 -0.00033 -6.88849 X3 3.74329 0.00000 0.00000 -0.00003 -0.00005 3.74324 Y3 -0.46697 0.00000 0.00000 0.00002 0.00005 -0.46693 Z3 -0.43290 0.00000 0.00000 -0.00021 -0.00024 -0.43314 X4 -0.89089 0.00000 0.00000 -0.00008 -0.00010 -0.89099 Y4 -2.02363 0.00000 0.00000 0.00005 0.00006 -2.02357 Z4 -0.29054 0.00000 0.00000 -0.00040 -0.00040 -0.29094 X5 2.36434 0.00000 0.00000 -0.00011 -0.00015 2.36419 Y5 4.43055 0.00000 0.00000 0.00000 0.00002 4.43057 Z5 -0.43088 0.00001 0.00000 -0.00054 -0.00056 -0.43144 X6 -2.23636 0.00000 0.00000 -0.00021 -0.00024 -2.23661 Y6 2.96265 0.00000 0.00000 0.00014 0.00014 2.96280 Z6 -0.90422 0.00000 0.00000 0.00008 0.00008 -0.90414 X7 5.99544 0.00000 0.00000 -0.00015 -0.00017 5.99527 Y7 0.35082 0.00000 0.00000 0.00009 0.00012 0.35094 Z7 0.29248 0.00000 0.00000 0.00010 0.00005 0.29254 X8 7.95649 0.00000 0.00000 -0.00026 -0.00028 7.95622 Y8 -1.44373 0.00000 0.00000 0.00014 0.00017 -1.44356 Z8 0.74652 0.00001 0.00000 0.00080 0.00074 0.74726 X9 10.27567 0.00000 0.00000 -0.00036 -0.00037 10.27530 Y9 -0.53124 0.00000 0.00000 0.00026 0.00030 -0.53095 Z9 1.55242 0.00001 0.00000 0.00095 0.00088 1.55330 X10 11.78089 0.00000 0.00000 -0.00046 -0.00046 11.78043 Y10 -1.85718 0.00000 0.00000 0.00030 0.00034 -1.85683 Z10 1.94792 0.00000 0.00000 0.00146 0.00138 1.94931 X11 10.80088 0.00000 0.00000 -0.00034 -0.00036 10.80052 Y11 2.04234 0.00000 0.00000 0.00031 0.00035 2.04270 Z11 1.86752 0.00001 0.00000 0.00048 0.00041 1.86793 X12 8.95103 0.00000 0.00000 -0.00025 -0.00027 8.95076 Y12 3.77460 0.00000 0.00000 0.00024 0.00028 3.77488 Z12 1.33336 0.00001 0.00000 -0.00008 -0.00014 1.33322 X13 9.31057 0.00000 0.00000 -0.00025 -0.00028 9.31029 Y13 5.78607 0.00000 0.00000 0.00027 0.00031 5.78637 Z13 1.49823 0.00000 0.00000 -0.00037 -0.00043 1.49779 X14 6.54009 0.00000 0.00000 -0.00016 -0.00019 6.53990 Y14 2.95593 0.00000 0.00000 0.00014 0.00017 2.95610 Z14 0.57558 0.00001 0.00000 -0.00023 -0.00028 0.57530 X15 4.72401 0.00000 0.00000 -0.00012 -0.00015 4.72386 Y15 4.85855 0.00000 0.00000 0.00005 0.00008 4.85863 Z15 -0.09864 0.00001 0.00000 -0.00057 -0.00060 -0.09924 X16 5.45715 0.00000 0.00000 -0.00012 -0.00016 5.45699 Y16 6.76018 0.00000 0.00000 0.00003 0.00005 6.76024 Z16 -0.37964 0.00000 0.00000 -0.00077 -0.00081 -0.38045 X17 0.65548 0.00000 0.00000 -0.00016 -0.00021 0.65527 Y17 6.37368 0.00000 0.00000 -0.00013 -0.00011 6.37356 Z17 -1.44642 0.00000 0.00000 -0.00070 -0.00071 -1.44712 X18 0.63110 0.00000 0.00000 -0.00049 -0.00054 0.63056 Y18 6.07656 0.00000 0.00000 -0.00059 -0.00058 6.07598 Z18 -3.49875 0.00000 0.00000 -0.00062 -0.00063 -3.49938 X19 1.32274 0.00000 0.00000 0.00009 0.00004 1.32277 Y19 9.11491 0.00000 0.00000 -0.00006 -0.00004 9.11486 Z19 -0.87023 0.00001 0.00000 -0.00141 -0.00142 -0.87166 X20 3.14817 0.00000 0.00000 -0.00005 -0.00011 3.14806 Y20 9.61455 0.00000 0.00000 -0.00036 -0.00034 9.61421 Z20 -1.69325 0.00000 0.00000 -0.00189 -0.00192 -1.69517 X21 1.46918 0.00000 0.00000 0.00053 0.00049 1.46967 Y21 9.36908 0.00000 0.00000 0.00038 0.00040 9.36948 Z21 1.18095 0.00000 0.00000 -0.00151 -0.00152 1.17942 X22 -0.71252 0.00000 0.00000 -0.00005 -0.00011 -0.71262 Y22 10.86417 0.00000 0.00000 -0.00018 -0.00017 10.86400 Z22 -1.95439 0.00000 0.00000 -0.00135 -0.00136 -1.95575 X23 -0.67759 0.00000 0.00000 -0.00052 -0.00059 -0.67818 Y23 10.74122 0.00000 0.00000 -0.00065 -0.00064 10.74058 Z23 -4.02200 0.00000 0.00000 -0.00132 -0.00133 -4.02332 X24 -0.26932 0.00000 0.00000 0.00017 0.00010 -0.26921 Y24 12.81954 0.00000 0.00000 -0.00011 -0.00010 12.81944 Z24 -1.46251 0.00000 0.00000 -0.00189 -0.00190 -1.46441 X25 -3.34605 0.00000 0.00000 0.00014 0.00009 -3.34596 Y25 10.16732 0.00000 0.00000 0.00017 0.00017 10.16750 Z25 -0.99972 0.00000 0.00000 -0.00062 -0.00061 -1.00033 X26 -4.76625 0.00000 0.00000 0.00002 -0.00004 -4.76629 Y26 11.39471 0.00000 0.00000 0.00011 0.00011 11.39482 Z26 -1.85861 0.00000 0.00000 -0.00051 -0.00048 -1.85910 X27 -3.44110 0.00000 0.00000 0.00065 0.00061 -3.44049 Y27 10.47775 0.00000 0.00000 0.00053 0.00054 10.47829 Z27 1.04630 0.00000 0.00000 -0.00067 -0.00065 1.04565 X28 -3.99605 0.00000 0.00000 -0.00015 -0.00020 -3.99624 Y28 7.40510 0.00000 0.00000 0.00012 0.00013 7.40523 Z28 -1.56876 0.00000 0.00000 0.00000 0.00002 -1.56875 X29 -5.84525 0.00000 0.00000 0.00001 -0.00003 -5.84528 Y29 6.96160 0.00000 0.00000 0.00036 0.00036 6.96196 Z29 -0.76357 0.00000 0.00000 0.00047 0.00050 -0.76306 X30 -4.10944 0.00000 0.00000 -0.00061 -0.00067 -4.11011 Y30 7.10846 0.00000 0.00000 -0.00020 -0.00020 7.10826 Z30 -3.61643 0.00000 0.00000 0.00008 0.00010 -3.61633 X31 -1.96862 0.00000 0.00000 -0.00003 -0.00007 -1.96869 Y31 5.69325 0.00000 0.00000 0.00016 0.00016 5.69341 Z31 -0.45835 0.00000 0.00000 -0.00016 -0.00016 -0.45851 X32 -1.95263 0.00000 0.00000 0.00034 0.00031 -1.95232 Y32 5.93261 0.00000 0.00000 0.00034 0.00035 5.93296 Z32 1.60406 0.00000 0.00000 -0.00019 -0.00019 1.60387 X33 -4.34389 0.00000 0.00000 -0.00034 -0.00038 -4.34427 Y33 1.97175 0.00000 0.00000 0.00017 0.00017 1.97192 Z33 -1.60830 0.00000 0.00000 0.00045 0.00047 -1.60783 X34 -5.92715 0.00000 0.00000 -0.00042 -0.00046 -5.92761 Y34 3.22642 0.00000 0.00000 0.00018 0.00018 3.22660 Z34 -1.98804 0.00000 0.00000 0.00080 0.00083 -1.98721 X35 -4.82806 0.00000 0.00000 -0.00037 -0.00040 -4.82846 Y35 -0.65667 0.00000 0.00000 0.00019 0.00019 -0.65648 Z35 -2.01138 -0.00001 0.00000 0.00034 0.00036 -2.01101 X36 -7.20638 0.00000 0.00000 -0.00051 -0.00055 -7.20693 Y36 -1.26877 0.00000 0.00000 0.00026 0.00025 -1.26852 Z36 -3.02175 -0.00001 0.00000 0.00064 0.00068 -3.02107 X37 -8.55120 0.00000 0.00000 -0.00062 -0.00066 -8.55186 Y37 0.23478 0.00000 0.00000 0.00027 0.00026 0.23504 Z37 -3.38442 0.00000 0.00000 0.00107 0.00111 -3.38331 X38 -7.80298 0.00000 0.00000 -0.00051 -0.00055 -7.80352 Y38 -3.73729 0.00000 0.00000 0.00031 0.00030 -3.73698 Z38 -3.52639 -0.00001 0.00000 0.00036 0.00040 -3.52599 X39 -5.97877 0.00000 0.00000 -0.00037 -0.00039 -5.97917 Y39 -5.60140 0.00000 0.00000 0.00033 0.00032 -5.60108 Z39 -3.10130 -0.00001 0.00000 -0.00026 -0.00023 -3.10153 X40 -6.47409 0.00000 0.00000 -0.00036 -0.00039 -6.47447 Y40 -7.52355 0.00000 0.00000 0.00039 0.00038 -7.52317 Z40 -3.58920 0.00000 0.00000 -0.00051 -0.00047 -3.58967 X41 -3.59011 0.00000 0.00000 -0.00023 -0.00025 -3.59036 Y41 -5.11262 0.00000 0.00000 0.00027 0.00027 -5.11234 Z41 -2.13228 -0.00001 0.00000 -0.00057 -0.00056 -2.13284 X42 -3.02133 0.00000 0.00000 -0.00023 -0.00025 -3.02158 Y42 -2.56339 0.00000 0.00000 0.00017 0.00017 -2.56322 Z42 -1.45221 0.00000 0.00000 -0.00021 -0.00020 -1.45241 X43 0.47601 0.00000 0.00000 0.00009 0.00008 0.47609 Y43 1.34548 0.00000 0.00000 -0.00009 -0.00007 1.34540 Z43 3.13679 0.00000 0.00000 -0.00032 -0.00033 3.13646 X44 -9.63477 0.00000 0.00000 -0.00062 -0.00065 -9.63542 Y44 -4.24728 0.00000 0.00000 0.00037 0.00035 -4.24693 Z44 -4.28123 0.00000 0.00000 0.00058 0.00063 -4.28060 X45 12.65554 0.00000 0.00000 -0.00041 -0.00043 12.65511 Y45 2.64101 0.00000 0.00000 0.00040 0.00045 2.64146 Z45 2.49130 0.00000 0.00000 0.00061 0.00053 2.49183 X46 -2.48924 0.00000 0.00000 0.00070 0.00071 -2.48853 Y46 -2.26378 0.00000 0.00000 -0.00056 -0.00055 -2.26433 Z46 4.39798 0.00000 0.00000 -0.00026 -0.00025 4.39773 X47 -0.33893 -0.00001 0.00000 0.00088 0.00090 -0.33803 Y47 -1.15916 0.00000 0.00000 -0.00064 -0.00063 -1.15979 Z47 5.47005 0.00000 0.00000 -0.00053 -0.00053 5.46952 X48 -2.27482 0.00000 0.00000 0.00060 0.00061 -2.27421 Y48 -4.15853 0.00000 0.00000 -0.00045 -0.00045 -4.15898 Z48 3.66826 0.00000 0.00000 -0.00058 -0.00057 3.66769 X49 1.34895 0.00000 0.00000 0.00091 0.00093 1.34988 Y49 -2.31824 0.00000 0.00000 -0.00052 -0.00050 -2.31874 Z49 5.30678 0.00000 0.00000 -0.00112 -0.00113 5.30565 X50 -0.35425 -0.00001 0.00000 0.00130 0.00133 -0.35292 Y50 0.51553 -0.00001 0.00000 -0.00102 -0.00101 0.51453 Z50 7.76096 0.00000 0.00000 -0.00025 -0.00026 7.76071 X51 -2.09628 0.00000 0.00000 0.00133 0.00136 -2.09492 Y51 1.58701 0.00000 0.00000 -0.00105 -0.00105 1.58597 Z51 7.97013 0.00000 0.00000 0.00023 0.00023 7.97036 X52 -0.12577 0.00000 0.00000 0.00160 0.00164 -0.12413 Y52 -0.67345 0.00000 0.00000 -0.00130 -0.00129 -0.67473 Z52 9.43589 0.00000 0.00000 -0.00048 -0.00049 9.43539 X53 1.24227 0.00000 0.00000 0.00129 0.00131 1.24358 Y53 1.81974 0.00000 0.00000 -0.00100 -0.00099 1.81876 Z53 7.68717 0.00000 0.00000 -0.00032 -0.00034 7.68683 X54 -4.98317 0.00000 0.00000 0.00065 0.00066 -4.98251 Y54 -1.22394 0.00000 0.00000 -0.00052 -0.00052 -1.22446 Z54 4.15574 0.00000 0.00000 0.00032 0.00035 4.15609 X55 -5.50352 0.00000 0.00000 0.00074 0.00074 -5.50278 Y55 1.38321 -0.00001 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0.00000 0.00000 -0.00140 -0.00140 0.82396 X68 0.38861 0.00000 0.00000 -0.00005 -0.00004 0.38857 Y68 -9.38900 0.00000 0.00000 -0.00038 -0.00037 -9.38936 Z68 0.90942 0.00000 0.00000 -0.00182 -0.00183 0.90759 X69 0.03998 0.00000 0.00000 -0.00011 -0.00010 0.03988 Y69 -6.17498 0.00000 0.00000 -0.00059 -0.00058 -6.17556 Z69 1.68253 0.00000 0.00000 -0.00101 -0.00102 1.68151 X70 -2.58987 0.00000 0.00000 -0.00006 -0.00005 -2.58992 Y70 -8.26442 0.00000 0.00000 -0.00069 -0.00068 -8.26510 Z70 1.93211 0.00000 0.00000 -0.00150 -0.00149 1.93062 X71 0.76118 0.00001 0.00000 -0.00018 -0.00020 0.76097 Y71 -6.43831 0.00000 0.00000 0.00079 0.00080 -6.43751 Z71 -3.41697 -0.00001 0.00000 -0.00105 -0.00106 -3.41803 X72 1.56446 0.00000 0.00000 -0.00001 -0.00004 1.56442 Y72 -4.70517 0.00000 0.00000 0.00038 0.00039 -4.70478 Z72 -2.65612 0.00000 0.00000 -0.00036 -0.00038 -2.65650 X73 2.19284 0.00000 0.00000 -0.00029 -0.00031 2.19253 Y73 -7.92473 0.00000 0.00000 0.00065 0.00067 -7.92406 Z73 -3.29478 0.00000 0.00000 -0.00182 -0.00184 -3.29662 X74 0.30683 0.00000 0.00000 -0.00029 -0.00033 0.30650 Y74 -6.14516 0.00000 0.00000 0.00170 0.00171 -6.14345 Z74 -5.41359 0.00000 0.00000 -0.00085 -0.00086 -5.41446 X75 5.27821 0.00000 0.00000 -0.00056 -0.00056 5.27765 Y75 -5.23760 0.00000 0.00000 0.00048 0.00050 -5.23710 Z75 1.84612 0.00000 0.00000 0.00133 0.00129 1.84741 X76 5.64505 0.00000 0.00000 -0.00106 -0.00105 5.64400 Y76 -4.99073 0.00000 0.00000 0.00130 0.00132 -4.98941 Z76 3.86779 0.00000 0.00000 0.00131 0.00127 3.86907 X77 3.55130 0.00000 0.00000 -0.00053 -0.00053 3.55078 Y77 -4.23949 0.00000 0.00000 0.00013 0.00016 -4.23933 Z77 1.35547 0.00000 0.00000 0.00053 0.00050 1.35597 X78 4.98877 0.00000 0.00000 -0.00033 -0.00032 4.98845 Y78 -7.25371 0.00000 0.00000 0.00032 0.00034 -7.25336 Z78 1.48981 0.00000 0.00000 0.00208 0.00204 1.49184 X79 7.08274 0.00000 0.00000 0.00021 0.00018 7.08292 Y79 -4.67706 0.00000 0.00000 -0.00071 -0.00068 -4.67774 Z79 -2.56012 0.00000 0.00000 0.00148 0.00143 -2.55869 X80 5.47937 0.00000 0.00000 0.00042 0.00039 5.47976 Y80 -3.57453 0.00000 0.00000 -0.00073 -0.00070 -3.57523 Z80 -3.23136 0.00000 0.00000 0.00090 0.00086 -3.23051 X81 8.76187 0.00000 0.00000 0.00045 0.00042 8.76230 Y81 -4.12003 0.00000 0.00000 -0.00117 -0.00113 -4.12116 Z81 -3.63098 0.00000 0.00000 0.00161 0.00155 -3.62943 X82 6.70579 0.00000 0.00000 0.00009 0.00007 6.70586 Y82 -6.67311 0.00000 0.00000 -0.00079 -0.00076 -6.67387 Z82 -2.94499 0.00000 0.00000 0.00195 0.00190 -2.94308 X83 -2.57167 0.00000 0.00000 -0.00008 -0.00010 -2.57177 Y83 -9.71756 0.00000 0.00000 0.00061 0.00062 -9.71694 Z83 -3.09049 -0.00001 0.00000 -0.00191 -0.00190 -3.09239 X84 -4.18714 0.00000 0.00000 0.00005 0.00005 -4.18709 Y84 -10.48871 0.00000 0.00000 0.00019 0.00019 -10.48853 Z84 -2.05665 0.00000 0.00000 -0.00203 -0.00202 -2.05866 X85 -3.10147 0.00000 0.00000 -0.00026 -0.00028 -3.10175 Y85 -9.49939 0.00000 0.00000 0.00121 0.00121 -9.49818 Z85 -5.07617 0.00000 0.00000 -0.00179 -0.00178 -5.07795 X86 -1.05447 0.00000 0.00000 0.00001 0.00000 -1.05447 Y86 -11.11625 0.00000 0.00000 0.00069 0.00070 -11.11555 Z86 -2.99861 0.00000 0.00000 -0.00247 -0.00247 -3.00108 X87 9.84185 0.00000 0.00000 -0.00043 -0.00043 9.84142 Y87 -5.86373 0.00000 0.00000 0.00014 0.00018 -5.86354 Z87 1.03787 0.00000 0.00000 0.00229 0.00223 1.04010 X88 9.41950 0.00000 0.00000 -0.00038 -0.00038 9.41912 Y88 -7.85421 0.00000 0.00000 0.00005 0.00009 -7.85413 Z88 0.68023 0.00000 0.00000 0.00270 0.00263 0.68286 X89 11.52098 0.00000 0.00000 -0.00019 -0.00020 11.52078 Y89 -5.37942 0.00000 0.00000 -0.00015 -0.00010 -5.37953 Z89 -0.06530 0.00000 0.00000 0.00250 0.00242 -0.06288 X90 10.29390 0.00000 0.00000 -0.00083 -0.00082 10.29308 Y90 -5.67017 0.00000 0.00000 0.00062 0.00066 -5.66951 Z90 3.04600 0.00001 0.00000 0.00235 0.00228 3.04828 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002631 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-4.676217D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.357602 0.618618 0.088021 2 17 0 0.536269 0.883314 -3.651313 3 8 0 1.988818 -0.174715 -0.215474 4 8 0 -0.430725 -1.090732 -0.145928 5 7 0 1.160757 2.387039 -0.245410 6 7 0 -1.240898 1.515423 -0.501613 7 6 0 3.160781 0.307122 0.170943 8 6 0 4.232428 -0.599688 0.427304 9 6 0 5.437671 -0.065970 0.855934 10 1 0 6.259025 -0.734523 1.077284 11 6 0 5.662435 1.307171 1.010032 12 6 0 4.651100 2.182855 0.712028 13 1 0 4.800079 3.254602 0.789272 14 6 0 3.395275 1.697148 0.308067 15 6 0 2.398787 2.662844 -0.064751 16 1 0 2.748993 3.681672 -0.221650 17 6 0 0.221213 3.374482 -0.798636 18 1 0 0.220840 3.205725 -1.883026 19 6 0 0.516975 4.840536 -0.506997 20 1 0 1.474760 5.137091 -0.939886 21 1 0 0.582826 4.989039 0.577379 22 6 0 -0.591072 5.718510 -1.096359 23 1 0 -0.563629 5.642959 -2.189621 24 1 0 -0.397671 6.764053 -0.845650 25 6 0 -1.972591 5.302074 -0.595068 26 1 0 -2.745608 5.917766 -1.060489 27 1 0 -2.035524 5.475375 0.485564 28 6 0 -2.258851 3.825320 -0.882810 29 1 0 -3.230271 3.557843 -0.459730 30 1 0 -2.306393 3.655107 -1.965003 31 6 0 -1.155788 2.967058 -0.279839 32 1 0 -1.158691 3.105016 0.810198 33 6 0 -2.333099 0.945137 -0.875016 34 1 0 -3.194430 1.574544 -1.087420 35 6 0 -2.534774 -0.456596 -1.075549 36 6 0 -3.776821 -0.833669 -1.613950 37 1 0 -4.517160 -0.067753 -1.817906 38 6 0 -4.040824 -2.153646 -1.869528 39 6 0 -3.039901 -3.100180 -1.629219 40 1 0 -3.261426 -4.129122 -1.878579 41 6 0 -1.789763 -2.788318 -1.112007 42 6 0 -1.542668 -1.425321 -0.764083 43 8 0 0.212995 0.736515 1.653513 44 1 0 -4.996748 -2.464329 -2.271644 45 1 0 6.628989 1.664578 1.342571 46 6 0 -1.285903 -1.225406 2.331467 47 6 0 -0.174547 -0.592196 2.899157 48 1 0 -1.131961 -2.226777 1.956129 49 1 0 0.741916 -1.171762 2.823905 50 6 0 -0.223679 0.305001 4.102371 51 1 0 -1.167126 0.837441 4.202160 52 1 0 -0.084158 -0.310311 4.995680 53 1 0 0.594444 1.026509 4.061069 54 6 0 -2.624878 -0.727257 2.190332 55 6 0 -2.953014 0.641467 2.241210 56 6 0 -3.635289 -1.647245 1.852084 57 6 0 -4.245943 1.062572 1.979587 58 1 0 -2.183827 1.376700 2.438073 59 6 0 -4.928863 -1.223495 1.611057 60 1 0 -3.386103 -2.699516 1.772841 61 6 0 -5.236174 0.133454 1.670495 62 1 0 -4.481247 2.119872 2.004548 63 1 0 -5.695074 -1.944282 1.353411 64 1 0 -6.245612 0.469269 1.463889 65 6 0 -0.702161 -3.867703 -0.992211 66 6 0 4.068004 -2.106692 0.198488 67 6 0 -0.328311 -4.130476 0.475263 68 1 0 0.390627 -4.953264 0.532217 69 1 0 0.138863 -3.256852 0.923190 70 1 0 -1.210368 -4.413564 1.058330 71 6 0 0.542078 -3.407894 -1.771554 72 1 0 0.929473 -2.471400 -1.375563 73 1 0 1.328662 -4.164350 -1.694858 74 1 0 0.302337 -3.272204 -2.830931 75 6 0 2.889024 -2.653871 1.021876 76 1 0 3.071152 -2.504751 2.091389 77 1 0 1.957348 -2.163810 0.751137 78 1 0 2.777949 -3.727737 0.843809 79 6 0 3.846696 -2.345033 -1.307096 80 1 0 2.978913 -1.798043 -1.673472 81 1 0 4.726976 -2.022479 -1.871560 82 1 0 3.688850 -3.410179 -1.500793 83 6 0 -1.155093 -5.207578 -1.591600 84 1 0 -1.997048 -5.642720 -1.045354 85 1 0 -1.433281 -5.113170 -2.645047 86 1 0 -0.324845 -5.915957 -1.531042 87 6 0 5.317539 -2.897156 0.612045 88 1 0 5.135571 -3.960140 0.432546 89 1 0 6.199381 -2.613142 0.030912 90 1 0 5.545907 -2.774753 1.674979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899825 0.0754790 0.0562074 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.4928235078 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.3778340597 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94266030 A.U. after 11 cycles Convg = 0.2237D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000001398 0.000000695 0.000001549 2 17 0.000010290 0.000007055 0.000001878 3 8 -0.000000634 0.000000317 0.000003284 4 8 0.000001004 -0.000000093 -0.000000264 5 7 0.000000908 -0.000000353 0.000005141 6 7 -0.000000032 0.000001390 -0.000000233 7 6 -0.000000585 0.000000289 0.000004584 8 6 0.000000385 -0.000000974 0.000005890 9 6 -0.000001690 -0.000001728 0.000007138 10 1 0.000000670 -0.000001606 0.000003792 11 6 0.000000210 -0.000002219 0.000009504 12 6 -0.000002078 0.000000256 0.000008135 13 1 -0.000000368 -0.000000124 0.000003933 14 6 -0.000000173 -0.000000228 0.000006352 15 6 -0.000000240 0.000000225 0.000005799 16 1 0.000000170 0.000000039 0.000002921 17 6 0.000001953 -0.000000190 0.000004545 18 1 0.000000619 -0.000000212 -0.000001177 19 6 0.000000320 0.000001519 0.000004947 20 1 0.000002888 0.000001924 0.000001617 21 1 0.000000254 0.000000305 0.000005449 22 6 0.000004060 0.000000477 0.000006244 23 1 0.000002022 0.000000767 -0.000001575 24 1 0.000001986 0.000003060 0.000003303 25 6 0.000000503 0.000001229 0.000002197 26 1 0.000000882 0.000000651 0.000000874 27 1 -0.000000224 0.000000633 0.000004329 28 6 0.000002276 -0.000000061 0.000001781 29 1 -0.000001359 0.000000082 0.000000659 30 1 0.000001243 0.000000505 -0.000002129 31 6 0.000000443 0.000000035 0.000001482 32 1 -0.000000404 -0.000000405 0.000002474 33 6 0.000000278 -0.000000031 -0.000002233 34 1 -0.000000080 0.000000804 -0.000001202 35 6 0.000000896 0.000001575 -0.000004473 36 6 0.000002641 0.000002020 -0.000006187 37 1 -0.000000243 0.000002598 -0.000002440 38 6 0.000000807 0.000004125 -0.000008053 39 6 0.000002554 0.000001344 -0.000007166 40 1 0.000001437 0.000000230 -0.000003446 41 6 0.000002068 0.000001922 -0.000005099 42 6 0.000001527 0.000000787 -0.000003589 43 8 -0.000001971 -0.000002729 0.000001852 44 1 0.000000611 0.000001557 -0.000003824 45 1 -0.000000480 -0.000001041 0.000004464 46 6 -0.000003853 -0.000001000 -0.000001603 47 6 -0.000006846 -0.000003014 -0.000001036 48 1 -0.000001285 0.000003854 0.000000499 49 1 -0.000002850 -0.000000048 -0.000000507 50 6 -0.000006945 -0.000005530 -0.000001552 51 1 -0.000000104 -0.000003319 -0.000000553 52 1 -0.000003611 -0.000000696 -0.000001558 53 1 -0.000003384 -0.000002702 -0.000000220 54 6 -0.000006236 -0.000000630 -0.000005091 55 6 -0.000006142 -0.000005357 -0.000003763 56 6 -0.000003037 0.000002654 -0.000006498 57 6 -0.000002245 -0.000006469 -0.000004551 58 1 -0.000004971 -0.000005686 -0.000002227 59 6 0.000000854 0.000002510 -0.000006507 60 1 -0.000002601 0.000006425 -0.000002210 61 6 0.000002408 -0.000002772 -0.000005655 62 1 0.000000083 -0.000007827 -0.000001753 63 1 0.000004067 0.000003919 -0.000002250 64 1 0.000004604 -0.000002666 -0.000002126 65 6 0.000001536 0.000002168 -0.000004863 66 6 -0.000000963 -0.000000603 0.000003920 67 6 -0.000002086 -0.000000366 -0.000003328 68 1 0.000000086 -0.000001278 -0.000001848 69 1 -0.000000602 -0.000000647 -0.000000528 70 1 -0.000000086 -0.000000893 -0.000001965 71 6 0.000000153 0.000000880 -0.000000607 72 1 0.000001889 0.000005503 0.000001558 73 1 0.000003294 -0.000002764 -0.000000031 74 1 0.000000513 0.000002074 -0.000007304 75 6 0.000000197 -0.000000453 -0.000000336 76 1 -0.000001089 -0.000000041 0.000006601 77 1 -0.000004060 0.000002457 -0.000000671 78 1 -0.000000853 -0.000003782 -0.000001412 79 6 0.000002220 0.000000581 0.000002417 80 1 -0.000000869 0.000002322 0.000000002 81 1 0.000002363 0.000000656 0.000000527 82 1 0.000000958 -0.000000919 0.000000531 83 6 0.000001612 0.000001941 -0.000006249 84 1 -0.000001097 0.000000233 -0.000002289 85 1 0.000001317 0.000001334 -0.000006486 86 1 0.000002184 -0.000001610 -0.000002827 87 6 -0.000000750 -0.000002542 0.000003714 88 1 -0.000000187 -0.000000978 0.000001360 89 1 0.000000477 -0.000000658 0.000001958 90 1 -0.000000802 -0.000000679 0.000004289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010290 RMS 0.000003039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14725 0.00008 0.00009 0.00013 0.00042 Eigenvalues --- 0.00049 0.00063 0.00069 0.00077 0.00103 Eigenvalues --- 0.00112 0.00126 0.00142 0.00150 0.00179 Eigenvalues --- 0.00198 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00303 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01449 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02982 Eigenvalues --- 0.03063 0.03279 0.03374 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.04999 Eigenvalues --- 0.05072 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06515 Eigenvalues --- 0.06699 0.06737 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07182 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08529 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10869 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12496 0.12607 Eigenvalues --- 0.12683 0.12772 0.13496 0.14337 0.14623 Eigenvalues --- 0.15222 0.15325 0.16062 0.16307 0.16939 Eigenvalues --- 0.17179 0.17567 0.18133 0.18226 0.18265 Eigenvalues --- 0.18407 0.18500 0.18551 0.19601 0.19663 Eigenvalues --- 0.19986 0.20257 0.20364 0.20746 0.21504 Eigenvalues --- 0.21701 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25387 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33640 0.36686 Eigenvalues --- 0.37768 0.39860 0.41041 0.41627 0.42266 Eigenvalues --- 0.42459 0.42582 0.44100 0.45579 0.47014 Eigenvalues --- 0.47837 0.49394 0.49532 0.52718 0.52765 Eigenvalues --- 0.54346 0.59110 0.60990 0.61844 0.62526 Eigenvalues --- 0.63611 0.65553 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71171 0.71319 Eigenvalues --- 0.71742 0.72095 0.72740 0.75061 0.75952 Eigenvalues --- 0.76219 0.76845 0.78429 0.79432 0.80457 Eigenvalues --- 0.80911 0.81329 0.81442 0.81539 0.81670 Eigenvalues --- 0.82357 0.83090 0.83134 0.83401 0.83974 Eigenvalues --- 0.84510 0.85118 0.85906 0.86191 0.87437 Eigenvalues --- 0.87504 0.87768 0.87861 0.88403 0.88782 Eigenvalues --- 0.89316 0.91970 0.93904 0.94680 0.96014 Eigenvalues --- 0.99167 0.99390 0.99907 1.02298 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09918 1.12191 Eigenvalues --- 1.16157 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49976 -0.46853 0.45951 -0.31667 0.22997 X43 Z46 Z4 Y4 Z48 1 -0.16974 -0.16516 0.12741 -0.11832 0.10722 RFO step: Lambda0=4.816425037D-13 Lambda=-1.59549050D-08. Linear search not attempted -- option 19 set. TrRot= 0.000003 -0.000005 -0.000026 0.000001 0.000007 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72356 0.00000 0.00000 0.00003 0.00004 0.72360 Y1 1.14275 0.00000 0.00000 0.00020 0.00020 1.14295 Z1 0.17440 0.00000 0.00000 -0.00025 -0.00028 0.17412 X2 1.03925 0.00001 0.00000 -0.00037 -0.00042 1.03883 Y2 1.70228 0.00001 0.00000 -0.00025 -0.00025 1.70203 Z2 -6.88849 0.00000 0.00000 -0.00031 -0.00034 -6.88883 X3 3.74324 0.00000 0.00000 -0.00004 -0.00003 3.74320 Y3 -0.46693 0.00000 0.00000 0.00007 0.00008 -0.46685 Z3 -0.43314 0.00000 0.00000 -0.00029 -0.00034 -0.43348 X4 -0.89099 0.00000 0.00000 -0.00006 -0.00006 -0.89105 Y4 -2.02357 0.00000 0.00000 0.00022 0.00021 -2.02336 Z4 -0.29094 0.00000 0.00000 -0.00017 -0.00019 -0.29113 X5 2.36419 0.00000 0.00000 0.00011 0.00009 2.36428 Y5 4.43057 0.00000 0.00000 0.00013 0.00013 4.43070 Z5 -0.43144 0.00001 0.00000 -0.00046 -0.00050 -0.43194 X6 -2.23661 0.00000 0.00000 -0.00001 -0.00002 -2.23662 Y6 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0.00000 0.00027 0.00026 5.48002 Y80 -3.57523 0.00000 0.00000 -0.00064 -0.00063 -3.57586 Z80 -3.23051 0.00000 0.00000 0.00041 0.00035 -3.23016 X81 8.76230 0.00000 0.00000 0.00028 0.00027 8.76257 Y81 -4.12116 0.00000 0.00000 -0.00106 -0.00105 -4.12220 Z81 -3.62943 0.00000 0.00000 0.00110 0.00101 -3.62841 X82 6.70586 0.00000 0.00000 -0.00010 -0.00010 6.70576 Y82 -6.67387 0.00000 0.00000 -0.00071 -0.00069 -6.67456 Z82 -2.94308 0.00000 0.00000 0.00128 0.00121 -2.94187 X83 -2.57177 0.00000 0.00000 -0.00023 -0.00022 -2.57199 Y83 -9.71694 0.00000 0.00000 0.00053 0.00052 -9.71642 Z83 -3.09239 -0.00001 0.00000 -0.00110 -0.00111 -3.09350 X84 -4.18709 0.00000 0.00000 -0.00025 -0.00024 -4.18733 Y84 -10.48853 0.00000 0.00000 0.00037 0.00036 -10.48817 Z84 -2.05866 0.00000 0.00000 -0.00126 -0.00125 -2.05992 X85 -3.10175 0.00000 0.00000 -0.00018 -0.00019 -3.10194 Y85 -9.49818 0.00000 0.00000 0.00087 0.00086 -9.49732 Z85 -5.07795 -0.00001 0.00000 -0.00108 -0.00109 -5.07904 X86 -1.05447 0.00000 0.00000 -0.00024 -0.00023 -1.05470 Y86 -11.11555 0.00000 0.00000 0.00050 0.00049 -11.11506 Z86 -3.00108 0.00000 0.00000 -0.00130 -0.00132 -3.00239 X87 9.84142 0.00000 0.00000 -0.00071 -0.00068 9.84074 Y87 -5.86354 0.00000 0.00000 -0.00014 -0.00012 -5.86366 Z87 1.04010 0.00000 0.00000 0.00169 0.00159 1.04170 X88 9.41912 0.00000 0.00000 -0.00086 -0.00083 9.41829 Y88 -7.85413 0.00000 0.00000 -0.00018 -0.00017 -7.85429 Z88 0.68286 0.00000 0.00000 0.00215 0.00205 0.68491 X89 11.52078 0.00000 0.00000 -0.00048 -0.00047 11.52031 Y89 -5.37953 0.00000 0.00000 -0.00061 -0.00059 -5.38012 Z89 -0.06288 0.00000 0.00000 0.00183 0.00173 -0.06115 X90 10.29308 0.00000 0.00000 -0.00101 -0.00097 10.29212 Y90 -5.66951 0.00000 0.00000 0.00035 0.00037 -5.66914 Z90 3.04828 0.00000 0.00000 0.00171 0.00161 3.04989 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002337 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy= 6.093508D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.357772 0.618630 0.087931 2 17 0 0.536136 0.883285 -3.651426 3 8 0 1.988747 -0.175149 -0.215708 4 8 0 -0.431034 -1.090502 -0.146058 5 7 0 1.161382 2.386841 -0.245531 6 7 0 -1.240561 1.515918 -0.501443 7 6 0 3.160832 0.306353 0.170762 8 6 0 4.232175 -0.600768 0.427288 9 6 0 5.437578 -0.067383 0.855885 10 1 0 6.258708 -0.736176 1.077345 11 6 0 5.662773 1.305704 1.009821 12 6 0 4.651711 2.181674 0.711722 13 1 0 4.801017 3.253381 0.788880 14 6 0 3.395741 1.696317 0.307793 15 6 0 2.399510 2.662291 -0.064998 16 1 0 2.749999 3.681014 -0.221942 17 6 0 0.222043 3.374564 -0.798611 18 1 0 0.221458 3.205829 -1.883009 19 6 0 0.518270 4.840532 -0.506981 20 1 0 1.476068 5.136834 -0.940022 21 1 0 0.584343 4.988984 0.577393 22 6 0 -0.589623 5.718842 -1.096132 23 1 0 -0.562384 5.643315 -2.189406 24 1 0 -0.395873 6.764326 -0.845422 25 6 0 -1.971180 5.302787 -0.594616 26 1 0 -2.744099 5.918716 -1.059886 27 1 0 -2.033880 5.476071 0.486037 28 6 0 -2.257915 3.826122 -0.882361 29 1 0 -3.229340 3.558901 -0.459120 30 1 0 -2.305690 3.655959 -1.964556 31 6 0 -1.154998 2.967519 -0.279608 32 1 0 -1.157685 3.105426 0.810438 33 6 0 -2.332981 0.945953 -0.874688 34 1 0 -3.194188 1.575598 -1.086893 35 6 0 -2.535049 -0.455712 -1.075323 36 6 0 -3.777265 -0.832396 -1.613599 37 1 0 -4.517450 -0.066268 -1.817324 38 6 0 -4.041616 -2.152267 -1.869373 39 6 0 -3.040879 -3.099074 -1.629386 40 1 0 -3.262676 -4.127919 -1.878907 41 6 0 -1.790595 -2.787602 -1.112282 42 6 0 -1.543132 -1.424727 -0.764140 43 8 0 0.213373 0.736511 1.653439 44 1 0 -4.997673 -2.462651 -2.271408 45 1 0 6.629434 1.662845 1.342337 46 6 0 -1.285646 -1.225297 2.331522 47 6 0 -0.174233 -0.592140 2.899138 48 1 0 -1.131763 -2.226664 1.956166 49 1 0 0.742195 -1.171749 2.823842 50 6 0 -0.223253 0.305087 4.102325 51 1 0 -1.166673 0.837555 4.202168 52 1 0 -0.083685 -0.310198 4.995641 53 1 0 0.594886 1.026568 4.060937 54 6 0 -2.624615 -0.727114 2.190519 55 6 0 -2.952707 0.641610 2.241402 56 6 0 -3.635079 -1.647077 1.852396 57 6 0 -4.245653 1.062738 1.979935 58 1 0 -2.183478 1.376823 2.438141 59 6 0 -4.928663 -1.223303 1.611517 60 1 0 -3.385927 -2.699348 1.773156 61 6 0 -5.235936 0.133645 1.670981 62 1 0 -4.480928 2.120037 2.004901 63 1 0 -5.694915 -1.944072 1.353973 64 1 0 -6.245387 0.469476 1.464497 65 6 0 -0.703265 -3.867297 -0.992776 66 6 0 4.067275 -2.107750 0.198671 67 6 0 -0.329478 -4.130497 0.474639 68 1 0 0.389188 -4.953535 0.531418 69 1 0 0.137997 -3.257116 0.922723 70 1 0 -1.211620 -4.413398 1.057667 71 6 0 0.541096 -3.407655 -1.772021 72 1 0 0.928722 -2.471324 -1.375856 73 1 0 1.327490 -4.164332 -1.695439 74 1 0 0.301408 -3.271721 -2.831389 75 6 0 2.887994 -2.654427 1.021961 76 1 0 3.070022 -2.505242 2.091488 77 1 0 1.956518 -2.164085 0.751030 78 1 0 2.776587 -3.728280 0.844000 79 6 0 3.846100 -2.346226 -1.306910 80 1 0 2.978556 -1.798985 -1.673482 81 1 0 4.726571 -2.024055 -1.871294 82 1 0 3.687912 -3.411345 -1.500483 83 6 0 -1.156555 -5.206918 -1.592467 84 1 0 -1.998602 -5.641980 -1.046296 85 1 0 -1.434747 -5.112193 -2.645888 86 1 0 -0.326482 -5.915524 -1.532098 87 6 0 5.316484 -2.898568 0.612530 88 1 0 5.134168 -3.961521 0.433209 89 1 0 6.198498 -2.614976 0.031457 90 1 0 5.544759 -2.776041 1.675469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899805 0.0754799 0.0562087 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.5068323622 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.3918419510 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94266037 A.U. after 10 cycles Convg = 0.4935D-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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000945 -0.000000985 0.000000312 2 17 0.000009666 0.000006915 0.000002623 3 8 -0.000000356 0.000000886 0.000003054 4 8 0.000000602 0.000000397 -0.000001036 5 7 0.000000725 0.000000148 0.000005323 6 7 0.000000781 0.000001908 0.000000351 7 6 -0.000000663 0.000000013 0.000004697 8 6 0.000000043 -0.000000780 0.000005525 9 6 -0.000001694 -0.000002193 0.000007077 10 1 0.000000237 -0.000001616 0.000003528 11 6 -0.000000191 -0.000001213 0.000009459 12 6 -0.000001797 -0.000000282 0.000008250 13 1 -0.000000232 0.000000154 0.000004028 14 6 -0.000000228 0.000000130 0.000006466 15 6 0.000000424 0.000000107 0.000006057 16 1 0.000000257 0.000000237 0.000002922 17 6 0.000001718 0.000000692 0.000003974 18 1 0.000000702 0.000000100 0.000000566 19 6 0.000001477 0.000000369 0.000005748 20 1 0.000001096 0.000000297 0.000002854 21 1 0.000000136 -0.000000167 0.000002496 22 6 0.000002331 0.000001221 0.000005117 23 1 0.000001553 0.000000902 0.000002035 24 1 0.000000914 0.000000287 0.000002530 25 6 0.000001671 0.000000965 0.000002850 26 1 0.000000921 0.000000663 0.000000994 27 1 0.000000155 0.000000027 0.000001345 28 6 0.000001614 0.000001059 0.000001087 29 1 0.000000596 0.000000798 -0.000000115 30 1 0.000001259 0.000000951 0.000000251 31 6 0.000000926 0.000000516 0.000001553 32 1 -0.000000269 -0.000000458 0.000001031 33 6 0.000001035 0.000000642 -0.000002037 34 1 0.000000414 0.000000766 -0.000001073 35 6 0.000001224 0.000001019 -0.000004069 36 6 0.000002534 0.000002040 -0.000005967 37 1 0.000000446 0.000001767 -0.000002394 38 6 0.000001830 0.000003108 -0.000007747 39 6 0.000002041 0.000001966 -0.000007225 40 1 0.000001345 0.000000525 -0.000003468 41 6 0.000001858 0.000001722 -0.000005126 42 6 0.000001457 0.000000823 -0.000003489 43 8 -0.000003662 -0.000001073 0.000002700 44 1 0.000000974 0.000001399 -0.000003744 45 1 -0.000000629 -0.000000887 0.000004418 46 6 -0.000003852 -0.000001891 -0.000002707 47 6 -0.000003748 -0.000002656 -0.000001072 48 1 -0.000001098 0.000000404 -0.000000997 49 1 -0.000001488 -0.000001399 -0.000000279 50 6 -0.000006143 -0.000004685 -0.000000688 51 1 -0.000002312 -0.000001571 -0.000000386 52 1 -0.000002945 -0.000001996 -0.000000028 53 1 -0.000001807 -0.000001127 0.000000536 54 6 -0.000003525 -0.000001676 -0.000004363 55 6 -0.000003277 -0.000003229 -0.000003139 56 6 -0.000002673 -0.000000701 -0.000006561 57 6 -0.000002678 -0.000002619 -0.000004642 58 1 -0.000001837 -0.000002224 -0.000000983 59 6 -0.000001649 0.000000005 -0.000007388 60 1 -0.000001954 0.000001577 -0.000002727 61 6 -0.000000908 -0.000001495 -0.000006482 62 1 -0.000000609 -0.000002753 -0.000001602 63 1 0.000000293 0.000000795 -0.000003552 64 1 0.000000362 -0.000000859 -0.000003042 65 6 0.000001094 0.000001968 -0.000005021 66 6 -0.000001145 0.000000319 0.000003653 67 6 -0.000001613 -0.000000446 -0.000004270 68 1 -0.000000314 -0.000000715 -0.000001801 69 1 -0.000000425 -0.000000729 -0.000000621 70 1 -0.000000306 -0.000000778 -0.000002254 71 6 0.000002680 0.000001677 -0.000003029 72 1 0.000000804 0.000001260 -0.000000310 73 1 0.000000282 0.000000873 -0.000001194 74 1 0.000001639 0.000001537 -0.000001389 75 6 -0.000001263 -0.000001180 0.000001645 76 1 -0.000001516 -0.000000698 0.000003145 77 1 -0.000001375 -0.000000573 0.000000291 78 1 -0.000000545 -0.000001544 -0.000000125 79 6 0.000002257 0.000000503 0.000002447 80 1 -0.000000942 0.000002445 0.000000174 81 1 0.000002370 0.000000772 0.000000451 82 1 0.000000987 -0.000000664 0.000000497 83 6 0.000001746 0.000001477 -0.000006780 84 1 -0.000000179 0.000000226 -0.000003012 85 1 0.000001151 0.000001421 -0.000004154 86 1 0.000000821 0.000000175 -0.000002849 87 6 -0.000000980 -0.000002376 0.000004125 88 1 -0.000000152 -0.000001956 0.000001208 89 1 0.000001440 0.000000080 0.000001141 90 1 -0.000000858 -0.000000840 0.000004401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009666 RMS 0.000002599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14725 0.00008 0.00010 0.00011 0.00042 Eigenvalues --- 0.00049 0.00063 0.00069 0.00077 0.00103 Eigenvalues --- 0.00112 0.00126 0.00142 0.00150 0.00179 Eigenvalues --- 0.00198 0.00212 0.00239 0.00248 0.00249 Eigenvalues --- 0.00286 0.00303 0.00332 0.00381 0.00411 Eigenvalues --- 0.00429 0.00462 0.00514 0.00523 0.00565 Eigenvalues --- 0.00604 0.00644 0.00655 0.00742 0.00802 Eigenvalues --- 0.00857 0.00912 0.00962 0.01095 0.01173 Eigenvalues --- 0.01251 0.01296 0.01306 0.01322 0.01394 Eigenvalues --- 0.01449 0.01543 0.01599 0.01696 0.01734 Eigenvalues --- 0.01871 0.01916 0.01938 0.02116 0.02182 Eigenvalues --- 0.02244 0.02280 0.02482 0.02850 0.02982 Eigenvalues --- 0.03063 0.03279 0.03374 0.03574 0.03665 Eigenvalues --- 0.03697 0.03795 0.04218 0.04547 0.04614 Eigenvalues --- 0.04639 0.04737 0.04876 0.04925 0.04999 Eigenvalues --- 0.05072 0.05221 0.05332 0.05468 0.05488 Eigenvalues --- 0.05507 0.05528 0.05549 0.05566 0.05584 Eigenvalues --- 0.05705 0.05751 0.05824 0.05885 0.05963 Eigenvalues --- 0.05987 0.06127 0.06310 0.06487 0.06515 Eigenvalues --- 0.06699 0.06737 0.06773 0.06850 0.07100 Eigenvalues --- 0.07143 0.07182 0.07266 0.07292 0.07512 Eigenvalues --- 0.07737 0.08046 0.08215 0.08298 0.08529 Eigenvalues --- 0.08761 0.09040 0.09673 0.09775 0.09861 Eigenvalues --- 0.10091 0.10285 0.10455 0.10629 0.10728 Eigenvalues --- 0.10772 0.10829 0.10869 0.11004 0.11044 Eigenvalues --- 0.11084 0.11138 0.11231 0.11475 0.11529 Eigenvalues --- 0.11857 0.12192 0.12344 0.12496 0.12607 Eigenvalues --- 0.12683 0.12772 0.13495 0.14337 0.14623 Eigenvalues --- 0.15222 0.15325 0.16062 0.16307 0.16939 Eigenvalues --- 0.17179 0.17567 0.18133 0.18226 0.18265 Eigenvalues --- 0.18407 0.18500 0.18551 0.19601 0.19663 Eigenvalues --- 0.19987 0.20257 0.20364 0.20746 0.21504 Eigenvalues --- 0.21701 0.22302 0.23120 0.23279 0.23523 Eigenvalues --- 0.23847 0.24448 0.24827 0.25018 0.25387 Eigenvalues --- 0.26882 0.26961 0.28746 0.29010 0.30497 Eigenvalues --- 0.30568 0.31144 0.31617 0.33640 0.36686 Eigenvalues --- 0.37768 0.39860 0.41041 0.41627 0.42266 Eigenvalues --- 0.42459 0.42582 0.44100 0.45579 0.47014 Eigenvalues --- 0.47837 0.49394 0.49532 0.52718 0.52765 Eigenvalues --- 0.54345 0.59110 0.60990 0.61844 0.62526 Eigenvalues --- 0.63611 0.65553 0.66754 0.67704 0.67961 Eigenvalues --- 0.68184 0.68543 0.69406 0.71171 0.71319 Eigenvalues --- 0.71742 0.72095 0.72740 0.75061 0.75952 Eigenvalues --- 0.76219 0.76845 0.78429 0.79432 0.80457 Eigenvalues --- 0.80911 0.81329 0.81442 0.81539 0.81670 Eigenvalues --- 0.82357 0.83090 0.83134 0.83401 0.83974 Eigenvalues --- 0.84510 0.85118 0.85906 0.86191 0.87437 Eigenvalues --- 0.87504 0.87768 0.87861 0.88403 0.88782 Eigenvalues --- 0.89316 0.91970 0.93904 0.94680 0.96014 Eigenvalues --- 0.99167 0.99390 0.99907 1.02298 1.06354 Eigenvalues --- 1.07230 1.09576 1.09799 1.09918 1.12191 Eigenvalues --- 1.16157 1.22832 1.23254 1.28564 1.29720 Eigenvalues --- 1.30068 1.30729 1.41343 1.47127 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49975 -0.46853 0.45951 -0.31667 0.22997 X43 Z46 Z4 Y4 Z48 1 -0.16974 -0.16517 0.12741 -0.11832 0.10721 RFO step: Lambda0=7.787007150D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000013 -0.000001 0.000012 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72360 0.00000 0.00000 -0.00006 -0.00008 0.72352 Y1 1.14295 0.00000 0.00000 0.00010 0.00010 1.14305 Z1 0.17412 0.00000 0.00000 -0.00014 -0.00013 0.17399 X2 1.03883 0.00001 0.00000 -0.00030 -0.00034 1.03850 Y2 1.70203 0.00001 0.00000 -0.00009 -0.00009 1.70195 Z2 -6.88883 0.00000 0.00000 -0.00013 -0.00012 -6.88895 X3 3.74320 0.00000 0.00000 -0.00006 -0.00007 3.74313 Y3 -0.46685 0.00000 0.00000 0.00004 0.00004 -0.46681 Z3 -0.43348 0.00000 0.00000 0.00000 0.00000 -0.43348 X4 -0.89105 0.00000 0.00000 -0.00007 -0.00008 -0.89113 Y4 -2.02336 0.00000 0.00000 0.00012 0.00012 -2.02324 Z4 -0.29113 0.00000 0.00000 -0.00015 -0.00014 -0.29127 X5 2.36428 0.00000 0.00000 0.00000 -0.00003 2.36426 Y5 4.43070 0.00000 0.00000 0.00004 0.00004 4.43074 Z5 -0.43194 0.00001 0.00000 -0.00027 -0.00026 -0.43220 X6 -2.23662 0.00000 0.00000 -0.00009 -0.00011 -2.23673 Y6 2.96309 0.00000 0.00000 0.00020 0.00020 2.96329 Z6 -0.90415 0.00000 0.00000 0.00003 0.00005 -0.90410 X7 5.99522 0.00000 0.00000 -0.00011 -0.00013 5.99509 Y7 0.35097 0.00000 0.00000 0.00004 0.00004 0.35102 Z7 0.29232 0.00000 0.00000 0.00017 0.00017 0.29248 X8 7.95599 0.00000 0.00000 -0.00018 -0.00019 7.95580 Y8 -1.44358 0.00000 0.00000 0.00003 0.00004 -1.44354 Z8 0.74754 0.00001 0.00000 0.00047 0.00046 0.74800 X9 10.27510 0.00000 0.00000 -0.00025 -0.00025 10.27484 Y9 -0.53098 0.00000 0.00000 0.00004 0.00006 -0.53093 Z9 1.55353 0.00001 0.00000 0.00063 0.00061 1.55415 X10 11.78010 0.00000 0.00000 -0.00031 -0.00032 11.77978 Y10 -1.85692 0.00000 0.00000 0.00003 0.00005 -1.85687 Z10 1.94989 0.00000 0.00000 0.00087 0.00084 1.95073 X11 10.80049 0.00000 0.00000 -0.00023 -0.00024 10.80025 Y11 2.04268 0.00000 0.00000 0.00006 0.00007 2.04276 Z11 1.86770 0.00001 0.00000 0.00051 0.00049 1.86819 X12 8.95086 0.00000 0.00000 -0.00015 -0.00017 8.95069 Y12 3.77490 0.00000 0.00000 0.00006 0.00007 3.77497 Z12 1.33263 0.00001 0.00000 0.00024 0.00022 1.33285 X13 9.31049 0.00000 0.00000 -0.00013 -0.00015 9.31034 Y13 5.78639 0.00000 0.00000 0.00006 0.00008 5.78647 Z13 1.49691 0.00000 0.00000 0.00015 0.00014 1.49705 X14 6.53998 0.00000 0.00000 -0.00010 -0.00011 6.53986 Y14 2.95614 0.00000 0.00000 0.00005 0.00006 2.95620 Z14 0.57474 0.00001 0.00000 0.00008 0.00007 0.57481 X15 4.72399 0.00000 0.00000 -0.00002 -0.00004 4.72395 Y15 4.85868 0.00000 0.00000 0.00004 0.00004 4.85873 Z15 -0.09994 0.00001 0.00000 -0.00016 -0.00017 -0.10010 X16 5.45720 0.00000 0.00000 0.00002 0.00000 5.45719 Y16 6.76024 0.00000 0.00000 0.00001 0.00002 6.76026 Z16 -0.38134 0.00000 0.00000 -0.00023 -0.00024 -0.38158 X17 0.65534 0.00000 0.00000 0.00003 0.00001 0.65534 Y17 6.37372 0.00000 0.00000 -0.00002 -0.00002 6.37369 Z17 -1.44754 0.00000 0.00000 -0.00044 -0.00043 -1.44798 X18 0.63037 0.00000 0.00000 -0.00012 -0.00015 0.63022 Y18 6.07605 0.00000 0.00000 -0.00034 -0.00034 6.07571 Z18 -3.49979 0.00000 0.00000 -0.00040 -0.00038 -3.50018 X19 1.32301 0.00000 0.00000 0.00022 0.00019 1.32321 Y19 9.11502 0.00000 0.00000 0.00001 0.00002 9.11504 Z19 -0.87226 0.00001 0.00000 -0.00091 -0.00090 -0.87316 X20 3.14821 0.00000 0.00000 0.00018 0.00014 3.14835 Y20 9.61429 0.00000 0.00000 -0.00022 -0.00022 9.61407 Z20 -1.69603 0.00000 0.00000 -0.00115 -0.00115 -1.69717 X21 1.47019 0.00000 0.00000 0.00043 0.00041 1.47060 Y21 9.36970 0.00000 0.00000 0.00032 0.00032 9.37002 Z21 1.17880 0.00000 0.00000 -0.00096 -0.00095 1.17785 X22 -0.71245 0.00000 0.00000 0.00021 0.00018 -0.71228 Y22 10.86420 0.00000 0.00000 -0.00004 -0.00004 10.86416 Z22 -1.95614 0.00001 0.00000 -0.00097 -0.00096 -1.95709 X23 -0.67829 0.00000 0.00000 -0.00001 -0.00005 -0.67835 Y23 10.74072 0.00000 0.00000 -0.00036 -0.00037 10.74036 Z23 -4.02372 0.00000 0.00000 -0.00095 -0.00094 -4.02466 X24 -0.26889 0.00000 0.00000 0.00037 0.00033 -0.26856 Y24 12.81965 0.00000 0.00000 0.00001 0.00000 12.81966 Z24 -1.46492 0.00000 0.00000 -0.00132 -0.00131 -1.46623 X25 -3.34569 0.00000 0.00000 0.00028 0.00025 -3.34545 Y25 10.16784 0.00000 0.00000 0.00024 0.00024 10.16808 Z25 -1.00033 0.00000 0.00000 -0.00059 -0.00057 -1.00091 X26 -4.76609 0.00000 0.00000 0.00026 0.00022 -4.76588 Y26 11.39520 0.00000 0.00000 0.00022 0.00021 11.39540 Z26 -1.85895 0.00000 0.00000 -0.00060 -0.00057 -1.85952 X27 -3.43994 0.00000 0.00000 0.00053 0.00050 -3.43944 Y27 10.47869 0.00000 0.00000 0.00051 0.00051 10.47920 Z27 1.04566 0.00000 0.00000 -0.00063 -0.00060 1.04505 X28 -3.99617 0.00000 0.00000 0.00007 0.00003 -3.99614 Y28 7.40557 0.00000 0.00000 0.00022 0.00021 7.40578 Z28 -1.56859 0.00000 0.00000 -0.00017 -0.00015 -1.56874 X29 -5.84512 0.00000 0.00000 0.00013 0.00010 -5.84502 Y29 6.96239 0.00000 0.00000 0.00042 0.00041 6.96280 Z29 -0.76263 0.00000 0.00000 0.00007 0.00010 -0.76253 X30 -4.11033 0.00000 0.00000 -0.00016 -0.00020 -4.11053 Y30 7.10855 0.00000 0.00000 -0.00003 -0.00003 7.10852 Z30 -3.61616 0.00000 0.00000 -0.00012 -0.00010 -3.61625 X31 -1.96854 0.00000 0.00000 0.00007 0.00005 -1.96849 Y31 5.69370 0.00000 0.00000 0.00022 0.00022 5.69392 Z31 -0.45858 0.00000 0.00000 -0.00018 -0.00016 -0.45874 X32 -1.95190 0.00000 0.00000 0.00024 0.00022 -1.95167 Y32 5.93328 0.00000 0.00000 0.00038 0.00038 5.93366 Z32 1.60380 0.00000 0.00000 -0.00020 -0.00018 1.60362 X33 -4.34440 0.00000 0.00000 -0.00019 -0.00021 -4.34461 Y33 1.97227 0.00000 0.00000 0.00023 0.00023 1.97249 Z33 -1.60754 0.00000 0.00000 0.00030 0.00033 -1.60721 X34 -5.92779 0.00000 0.00000 -0.00022 -0.00024 -5.92804 Y34 3.22697 0.00000 0.00000 0.00025 0.00024 3.22720 Z34 -1.98668 0.00000 0.00000 0.00049 0.00052 -1.98617 X35 -4.82868 0.00000 0.00000 -0.00025 -0.00026 -4.82894 Y35 -0.65612 0.00000 0.00000 0.00024 0.00023 -0.65589 Z35 -2.01075 0.00000 0.00000 0.00031 0.00034 -2.01042 X36 -7.20725 0.00000 0.00000 -0.00035 -0.00037 -7.20762 Y36 -1.26807 0.00000 0.00000 0.00030 0.00028 -1.26779 Z36 -3.02061 -0.00001 0.00000 0.00052 0.00056 -3.02005 X37 -8.55223 0.00000 0.00000 -0.00040 -0.00043 -8.55266 Y37 0.23552 0.00000 0.00000 0.00031 0.00029 0.23581 Z37 -3.38256 0.00000 0.00000 0.00079 0.00083 -3.38173 X38 -7.80387 0.00000 0.00000 -0.00037 -0.00039 -7.80426 Y38 -3.73648 0.00000 0.00000 0.00033 0.00032 -3.73616 Z38 -3.52575 -0.00001 0.00000 0.00036 0.00040 -3.52536 X39 -5.97945 0.00000 0.00000 -0.00029 -0.00030 -5.97975 Y39 -5.60060 0.00000 0.00000 0.00033 0.00032 -5.60028 Z39 -3.10171 -0.00001 0.00000 -0.00004 -0.00001 -3.10172 X40 -6.47477 0.00000 0.00000 -0.00030 -0.00031 -6.47508 Y40 -7.52264 0.00000 0.00000 0.00037 0.00036 -7.52228 Z40 -3.59004 0.00000 0.00000 -0.00019 -0.00016 -3.59020 X41 -3.59055 0.00000 0.00000 -0.00019 -0.00020 -3.59075 Y41 -5.11195 0.00000 0.00000 0.00028 0.00027 -5.11168 Z41 -2.13318 -0.00001 0.00000 -0.00025 -0.00023 -2.13341 X42 -3.02173 0.00000 0.00000 -0.00017 -0.00019 -3.02192 Y42 -2.56291 0.00000 0.00000 0.00021 0.00020 -2.56271 Z42 -1.45249 0.00000 0.00000 -0.00003 -0.00001 -1.45250 X43 0.47636 0.00000 0.00000 -0.00002 -0.00002 0.47634 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Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy= 2.711772D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.357772 0.618630 0.087931 2 17 0 0.536136 0.883285 -3.651426 3 8 0 1.988747 -0.175149 -0.215708 4 8 0 -0.431034 -1.090502 -0.146058 5 7 0 1.161382 2.386841 -0.245531 6 7 0 -1.240561 1.515918 -0.501443 7 6 0 3.160832 0.306353 0.170762 8 6 0 4.232175 -0.600768 0.427288 9 6 0 5.437578 -0.067383 0.855885 10 1 0 6.258708 -0.736176 1.077345 11 6 0 5.662773 1.305704 1.009821 12 6 0 4.651711 2.181674 0.711722 13 1 0 4.801017 3.253381 0.788880 14 6 0 3.395741 1.696317 0.307793 15 6 0 2.399510 2.662291 -0.064998 16 1 0 2.749999 3.681014 -0.221942 17 6 0 0.222043 3.374564 -0.798611 18 1 0 0.221458 3.205829 -1.883009 19 6 0 0.518270 4.840532 -0.506981 20 1 0 1.476068 5.136834 -0.940022 21 1 0 0.584343 4.988984 0.577393 22 6 0 -0.589623 5.718842 -1.096132 23 1 0 -0.562384 5.643315 -2.189406 24 1 0 -0.395873 6.764326 -0.845422 25 6 0 -1.971180 5.302787 -0.594616 26 1 0 -2.744099 5.918716 -1.059886 27 1 0 -2.033880 5.476071 0.486037 28 6 0 -2.257915 3.826122 -0.882361 29 1 0 -3.229340 3.558901 -0.459120 30 1 0 -2.305690 3.655959 -1.964556 31 6 0 -1.154998 2.967519 -0.279608 32 1 0 -1.157685 3.105426 0.810438 33 6 0 -2.332981 0.945953 -0.874688 34 1 0 -3.194188 1.575598 -1.086893 35 6 0 -2.535049 -0.455712 -1.075323 36 6 0 -3.777265 -0.832396 -1.613599 37 1 0 -4.517450 -0.066268 -1.817324 38 6 0 -4.041616 -2.152267 -1.869373 39 6 0 -3.040879 -3.099074 -1.629386 40 1 0 -3.262676 -4.127919 -1.878907 41 6 0 -1.790595 -2.787602 -1.112282 42 6 0 -1.543132 -1.424727 -0.764140 43 8 0 0.213373 0.736511 1.653439 44 1 0 -4.997673 -2.462651 -2.271408 45 1 0 6.629434 1.662845 1.342337 46 6 0 -1.285646 -1.225297 2.331522 47 6 0 -0.174233 -0.592140 2.899138 48 1 0 -1.131763 -2.226664 1.956166 49 1 0 0.742195 -1.171749 2.823842 50 6 0 -0.223253 0.305087 4.102325 51 1 0 -1.166673 0.837555 4.202168 52 1 0 -0.083685 -0.310198 4.995641 53 1 0 0.594886 1.026568 4.060937 54 6 0 -2.624615 -0.727114 2.190519 55 6 0 -2.952707 0.641610 2.241402 56 6 0 -3.635079 -1.647077 1.852396 57 6 0 -4.245653 1.062738 1.979935 58 1 0 -2.183478 1.376823 2.438141 59 6 0 -4.928663 -1.223303 1.611517 60 1 0 -3.385927 -2.699348 1.773156 61 6 0 -5.235936 0.133645 1.670981 62 1 0 -4.480928 2.120037 2.004901 63 1 0 -5.694915 -1.944072 1.353973 64 1 0 -6.245387 0.469476 1.464497 65 6 0 -0.703265 -3.867297 -0.992776 66 6 0 4.067275 -2.107750 0.198671 67 6 0 -0.329478 -4.130497 0.474639 68 1 0 0.389188 -4.953535 0.531418 69 1 0 0.137997 -3.257116 0.922723 70 1 0 -1.211620 -4.413398 1.057667 71 6 0 0.541096 -3.407655 -1.772021 72 1 0 0.928722 -2.471324 -1.375856 73 1 0 1.327490 -4.164332 -1.695439 74 1 0 0.301408 -3.271721 -2.831389 75 6 0 2.887994 -2.654427 1.021961 76 1 0 3.070022 -2.505242 2.091488 77 1 0 1.956518 -2.164085 0.751030 78 1 0 2.776587 -3.728280 0.844000 79 6 0 3.846100 -2.346226 -1.306910 80 1 0 2.978556 -1.798985 -1.673482 81 1 0 4.726571 -2.024055 -1.871294 82 1 0 3.687912 -3.411345 -1.500483 83 6 0 -1.156555 -5.206918 -1.592467 84 1 0 -1.998602 -5.641980 -1.046296 85 1 0 -1.434747 -5.112193 -2.645888 86 1 0 -0.326482 -5.915524 -1.532098 87 6 0 5.316484 -2.898568 0.612530 88 1 0 5.134168 -3.961521 0.433209 89 1 0 6.198498 -2.614976 0.031457 90 1 0 5.544759 -2.776041 1.675469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899805 0.0754799 0.0562087 ********************************************************************** Population analysis using the SCF density. 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -235.75467-101.60994 -27.53250 -23.61822 -23.60064 Alpha occ. eigenvalues -- -23.58295 -19.31733 -19.25443 -19.25437 -14.48515 Alpha occ. eigenvalues -- -14.47991 -10.37242 -10.36572 -10.36401 -10.36309 Alpha occ. eigenvalues -- -10.34613 -10.34014 -10.33595 -10.33534 -10.31939 Alpha occ. eigenvalues -- -10.31177 -10.30877 -10.30855 -10.30637 -10.30575 Alpha occ. eigenvalues -- -10.30403 -10.30354 -10.30312 -10.30199 -10.30184 Alpha occ. eigenvalues -- -10.30084 -10.30079 -10.29889 -10.29847 -10.29596 Alpha occ. eigenvalues -- -10.29398 -10.29223 -10.28916 -10.28779 -10.28737 Alpha occ. eigenvalues -- -10.28578 -10.28508 -10.26820 -10.26731 -10.26644 Alpha occ. eigenvalues -- -10.26195 -10.25911 -10.25897 -9.47823 -7.22113 Alpha occ. eigenvalues -- -7.22106 -7.22101 -3.34315 -2.22830 -2.19213 Alpha occ. eigenvalues -- -2.16433 -1.13951 -1.13350 -1.08587 -1.07691 Alpha occ. eigenvalues -- -1.06121 -0.98808 -0.97342 -0.96892 -0.95088 Alpha occ. eigenvalues -- -0.92762 -0.92601 -0.92426 -0.88850 -0.87756 Alpha occ. eigenvalues -- -0.87275 -0.86680 -0.85342 -0.84755 -0.83665 Alpha occ. eigenvalues -- -0.83532 -0.80583 -0.79497 -0.78701 -0.78456 Alpha occ. eigenvalues -- -0.78205 -0.77686 -0.76849 -0.76520 -0.73014 Alpha occ. eigenvalues -- -0.72673 -0.72266 -0.72054 -0.72021 -0.71134 Alpha occ. eigenvalues -- -0.67984 -0.67184 -0.66894 -0.65955 -0.65488 Alpha occ. eigenvalues -- -0.64413 -0.62936 -0.61693 -0.61021 -0.60875 Alpha occ. eigenvalues -- -0.60210 -0.59787 -0.59294 -0.57467 -0.57247 Alpha occ. eigenvalues -- -0.57089 -0.56586 -0.56269 -0.56001 -0.55714 Alpha occ. eigenvalues -- -0.55455 -0.54939 -0.54495 -0.54179 -0.53763 Alpha occ. eigenvalues -- -0.53583 -0.53347 -0.52803 -0.52442 -0.52360 Alpha occ. eigenvalues -- -0.52160 -0.51742 -0.51474 -0.51217 -0.50741 Alpha occ. eigenvalues -- -0.50278 -0.49290 -0.49062 -0.48655 -0.48158 Alpha occ. eigenvalues -- -0.47949 -0.47734 -0.47613 -0.47329 -0.47212 Alpha occ. eigenvalues -- -0.46652 -0.46137 -0.45895 -0.45753 -0.45670 Alpha occ. eigenvalues -- -0.45288 -0.45209 -0.45004 -0.44914 -0.44696 Alpha occ. eigenvalues -- -0.44147 -0.44035 -0.43652 -0.43341 -0.43208 Alpha occ. eigenvalues -- -0.42988 -0.42642 -0.42307 -0.41867 -0.41553 Alpha occ. eigenvalues -- -0.41181 -0.41006 -0.40903 -0.40405 -0.39801 Alpha occ. eigenvalues -- -0.39179 -0.38931 -0.38003 -0.37287 -0.35011 Alpha occ. eigenvalues -- -0.33809 -0.33580 -0.33175 -0.32763 -0.32759 Alpha occ. eigenvalues -- -0.32436 -0.30394 -0.29900 -0.28937 Alpha virt. eigenvalues -- -0.08380 -0.04417 -0.01501 -0.00323 0.01056 Alpha virt. eigenvalues -- 0.03800 0.04367 0.05360 0.06389 0.06668 Alpha virt. eigenvalues -- 0.09825 0.10036 0.10474 0.11158 0.11737 Alpha virt. eigenvalues -- 0.12168 0.12473 0.13051 0.13214 0.13318 Alpha virt. eigenvalues -- 0.14051 0.14352 0.14782 0.14981 0.15397 Alpha virt. eigenvalues -- 0.16121 0.16313 0.16815 0.17049 0.17582 Alpha virt. eigenvalues -- 0.17719 0.17997 0.18318 0.18632 0.18895 Alpha virt. eigenvalues -- 0.19164 0.19304 0.19555 0.19788 0.20201 Alpha virt. eigenvalues -- 0.20561 0.20941 0.21003 0.21112 0.21286 Alpha virt. eigenvalues -- 0.21760 0.21964 0.22266 0.22469 0.22702 Alpha virt. eigenvalues -- 0.22816 0.23332 0.23808 0.24101 0.24363 Alpha virt. eigenvalues -- 0.24521 0.24949 0.25126 0.25342 0.26081 Alpha virt. eigenvalues -- 0.26470 0.26639 0.27076 0.27301 0.27344 Alpha virt. eigenvalues -- 0.27715 0.28087 0.28447 0.28724 0.29093 Alpha virt. eigenvalues -- 0.29667 0.29897 0.30131 0.30515 0.30964 Alpha virt. eigenvalues -- 0.31417 0.31803 0.32200 0.32409 0.32621 Alpha virt. eigenvalues -- 0.33219 0.33453 0.33673 0.33960 0.34228 Alpha virt. eigenvalues -- 0.34687 0.35036 0.35504 0.35688 0.35796 Alpha virt. eigenvalues -- 0.35885 0.36446 0.36907 0.37187 0.37617 Alpha virt. eigenvalues -- 0.37748 0.37937 0.38648 0.39490 0.39576 Alpha virt. eigenvalues -- 0.39888 0.40197 0.40370 0.40805 0.41720 Alpha virt. eigenvalues -- 0.41970 0.42331 0.42400 0.42647 0.42937 Alpha virt. eigenvalues -- 0.42997 0.43409 0.43946 0.44423 0.44658 Alpha virt. eigenvalues -- 0.45251 0.45363 0.45688 0.45922 0.46060 Alpha virt. eigenvalues -- 0.46264 0.46711 0.46764 0.47098 0.47199 Alpha virt. eigenvalues -- 0.47332 0.47872 0.47982 0.48421 0.49103 Alpha virt. eigenvalues -- 0.49327 0.49605 0.50072 0.50305 0.50565 Alpha virt. eigenvalues -- 0.50825 0.51242 0.51363 0.51679 0.51990 Alpha virt. eigenvalues -- 0.52280 0.52686 0.52785 0.53083 0.53402 Alpha virt. eigenvalues -- 0.54096 0.54468 0.54613 0.55259 0.55925 Alpha virt. eigenvalues -- 0.56168 0.56909 0.57289 0.57660 0.57724 Alpha virt. eigenvalues -- 0.58255 0.58420 0.58661 0.59284 0.59502 Alpha virt. eigenvalues -- 0.59728 0.60093 0.60414 0.60579 0.60968 Alpha virt. eigenvalues -- 0.61566 0.62067 0.62263 0.62490 0.62982 Alpha virt. eigenvalues -- 0.63044 0.63110 0.63913 0.64204 0.64328 Alpha virt. eigenvalues -- 0.64781 0.65036 0.65203 0.65520 0.65976 Alpha virt. eigenvalues -- 0.66077 0.66159 0.66351 0.66575 0.66722 Alpha virt. eigenvalues -- 0.67007 0.67239 0.67367 0.67579 0.67771 Alpha virt. eigenvalues -- 0.67911 0.68225 0.68425 0.68646 0.68897 Alpha virt. eigenvalues -- 0.68937 0.69259 0.69384 0.69410 0.69538 Alpha virt. eigenvalues -- 0.69994 0.70221 0.70477 0.70630 0.70921 Alpha virt. eigenvalues -- 0.71072 0.71429 0.71590 0.71839 0.71938 Alpha virt. eigenvalues -- 0.72280 0.72494 0.72632 0.72879 0.73184 Alpha virt. eigenvalues -- 0.73364 0.73571 0.73981 0.74480 0.74711 Alpha virt. eigenvalues -- 0.75017 0.75100 0.75397 0.75598 0.75788 Alpha virt. eigenvalues -- 0.76458 0.76602 0.77055 0.77465 0.77899 Alpha virt. eigenvalues -- 0.78171 0.78222 0.78438 0.79218 0.79379 Alpha virt. eigenvalues -- 0.79734 0.80108 0.80623 0.80906 0.81212 Alpha virt. eigenvalues -- 0.81853 0.82542 0.82833 0.83279 0.83816 Alpha virt. eigenvalues -- 0.84442 0.84765 0.85002 0.85516 0.85921 Alpha virt. eigenvalues -- 0.86126 0.86382 0.86887 0.87390 0.87804 Alpha virt. eigenvalues -- 0.88453 0.88690 0.89310 0.90011 0.90422 Alpha virt. eigenvalues -- 0.90635 0.91096 0.91333 0.91594 0.92467 Alpha virt. eigenvalues -- 0.92910 0.93366 0.93802 0.94096 0.94927 Alpha virt. eigenvalues -- 0.95235 0.95804 0.96648 0.96939 0.98100 Alpha virt. eigenvalues -- 0.98440 0.99187 0.99701 0.99862 1.00478 Alpha virt. eigenvalues -- 1.00525 1.01183 1.01837 1.02231 1.02651 Alpha virt. eigenvalues -- 1.02930 1.03987 1.04137 1.04455 1.04815 Alpha virt. eigenvalues -- 1.04921 1.05146 1.05423 1.05697 1.05786 Alpha virt. eigenvalues -- 1.06370 1.06502 1.06874 1.07589 1.08272 Alpha virt. eigenvalues -- 1.08477 1.08599 1.09074 1.09916 1.10661 Alpha virt. eigenvalues -- 1.11402 1.11679 1.12015 1.12856 1.12903 Alpha virt. eigenvalues -- 1.13813 1.14377 1.14635 1.15147 1.16172 Alpha virt. eigenvalues -- 1.16554 1.17424 1.17735 1.18105 1.18343 Alpha virt. eigenvalues -- 1.18570 1.18789 1.19576 1.19962 1.20667 Alpha virt. eigenvalues -- 1.21103 1.21800 1.22300 1.22335 1.23029 Alpha virt. eigenvalues -- 1.23445 1.23956 1.24211 1.25177 1.25647 Alpha virt. eigenvalues -- 1.26600 1.26928 1.27776 1.28344 1.28776 Alpha virt. eigenvalues -- 1.28942 1.30051 1.30649 1.30983 1.31514 Alpha virt. eigenvalues -- 1.32205 1.32714 1.33316 1.33850 1.34601 Alpha virt. eigenvalues -- 1.35010 1.35367 1.35501 1.37081 1.37153 Alpha virt. eigenvalues -- 1.38482 1.40170 1.40554 1.41799 1.42254 Alpha virt. eigenvalues -- 1.42753 1.43992 1.44744 1.45746 1.46115 Alpha virt. eigenvalues -- 1.46824 1.47134 1.47943 1.48136 1.48558 Alpha virt. eigenvalues -- 1.48999 1.49654 1.50703 1.51141 1.51586 Alpha virt. eigenvalues -- 1.51927 1.52307 1.53023 1.53382 1.53573 Alpha virt. eigenvalues -- 1.53625 1.53988 1.54193 1.54569 1.54985 Alpha virt. eigenvalues -- 1.55558 1.55804 1.55829 1.56244 1.56534 Alpha virt. eigenvalues -- 1.56792 1.57200 1.57297 1.57639 1.57971 Alpha virt. eigenvalues -- 1.58216 1.58341 1.58665 1.58924 1.59072 Alpha virt. eigenvalues -- 1.59180 1.59957 1.60153 1.60320 1.60664 Alpha virt. eigenvalues -- 1.60942 1.61068 1.61310 1.61504 1.61762 Alpha virt. eigenvalues -- 1.62032 1.62218 1.62433 1.62854 1.63490 Alpha virt. eigenvalues -- 1.63663 1.64177 1.64440 1.64957 1.65323 Alpha virt. eigenvalues -- 1.65657 1.65775 1.66260 1.66913 1.67300 Alpha virt. eigenvalues -- 1.67574 1.67846 1.68406 1.68680 1.69502 Alpha virt. eigenvalues -- 1.69745 1.70082 1.70545 1.71017 1.71237 Alpha virt. eigenvalues -- 1.71383 1.71889 1.72287 1.72540 1.72963 Alpha virt. eigenvalues -- 1.73092 1.73792 1.73887 1.74352 1.74525 Alpha virt. eigenvalues -- 1.75077 1.75466 1.75622 1.76012 1.76558 Alpha virt. eigenvalues -- 1.77050 1.77257 1.77651 1.78081 1.78627 Alpha virt. eigenvalues -- 1.79259 1.79739 1.79977 1.80033 1.80807 Alpha virt. eigenvalues -- 1.80968 1.81140 1.81363 1.81846 1.82085 Alpha virt. eigenvalues -- 1.82324 1.82585 1.83138 1.83429 1.83853 Alpha virt. eigenvalues -- 1.84122 1.84389 1.84888 1.85426 1.85768 Alpha virt. eigenvalues -- 1.85959 1.86099 1.86362 1.86971 1.87422 Alpha virt. eigenvalues -- 1.87816 1.88227 1.88618 1.88985 1.89569 Alpha virt. eigenvalues -- 1.90016 1.90194 1.90918 1.91172 1.91568 Alpha virt. eigenvalues -- 1.91746 1.92611 1.92901 1.93399 1.94103 Alpha virt. eigenvalues -- 1.94423 1.94673 1.95098 1.95831 1.96202 Alpha virt. eigenvalues -- 1.96462 1.97134 1.97234 1.97621 1.98272 Alpha virt. eigenvalues -- 1.98359 1.98882 1.98995 1.99368 1.99850 Alpha virt. eigenvalues -- 2.00102 2.00541 2.01178 2.01772 2.01891 Alpha virt. eigenvalues -- 2.02629 2.02892 2.03150 2.03599 2.03777 Alpha virt. eigenvalues -- 2.04071 2.04139 2.04847 2.05258 2.05496 Alpha virt. eigenvalues -- 2.05733 2.06244 2.06500 2.07497 2.07713 Alpha virt. eigenvalues -- 2.08416 2.08628 2.09595 2.09878 2.10386 Alpha virt. eigenvalues -- 2.10811 2.11077 2.12165 2.13134 2.13253 Alpha virt. eigenvalues -- 2.13886 2.15394 2.15806 2.16139 2.16632 Alpha virt. eigenvalues -- 2.17076 2.17891 2.18392 2.18933 2.19213 Alpha virt. eigenvalues -- 2.19922 2.20223 2.20593 2.21172 2.21492 Alpha virt. eigenvalues -- 2.21664 2.21977 2.23203 2.23816 2.24559 Alpha virt. eigenvalues -- 2.24719 2.25326 2.26484 2.27010 2.28076 Alpha virt. eigenvalues -- 2.28416 2.29167 2.29590 2.30275 2.30711 Alpha virt. eigenvalues -- 2.31322 2.31508 2.32078 2.32514 2.33011 Alpha virt. eigenvalues -- 2.33350 2.34023 2.34443 2.34896 2.35296 Alpha virt. eigenvalues -- 2.36066 2.36532 2.36845 2.37320 2.38228 Alpha virt. eigenvalues -- 2.39193 2.39663 2.40162 2.40390 2.40815 Alpha virt. eigenvalues -- 2.41229 2.41902 2.42388 2.42670 2.43611 Alpha virt. eigenvalues -- 2.44070 2.45103 2.45203 2.45926 2.46415 Alpha virt. eigenvalues -- 2.46957 2.47302 2.47442 2.48203 2.48289 Alpha virt. eigenvalues -- 2.48704 2.49008 2.49717 2.49836 2.50244 Alpha virt. eigenvalues -- 2.50985 2.51703 2.51897 2.52939 2.53201 Alpha virt. eigenvalues -- 2.54042 2.54399 2.54631 2.56234 2.56273 Alpha virt. eigenvalues -- 2.56724 2.57406 2.57801 2.58254 2.58974 Alpha virt. eigenvalues -- 2.59346 2.59945 2.60223 2.60784 2.60877 Alpha virt. eigenvalues -- 2.61621 2.61786 2.61972 2.62199 2.62314 Alpha virt. eigenvalues -- 2.63334 2.64039 2.64194 2.64699 2.64937 Alpha virt. eigenvalues -- 2.65031 2.65505 2.65809 2.66463 2.67315 Alpha virt. eigenvalues -- 2.67618 2.67919 2.68133 2.68465 2.69081 Alpha virt. eigenvalues -- 2.69456 2.69752 2.69822 2.70090 2.70652 Alpha virt. eigenvalues -- 2.70925 2.71016 2.71666 2.72135 2.72699 Alpha virt. eigenvalues -- 2.72917 2.73690 2.73875 2.74258 2.74944 Alpha virt. eigenvalues -- 2.75149 2.75331 2.76034 2.76283 2.76712 Alpha virt. eigenvalues -- 2.77735 2.78141 2.78419 2.78484 2.78979 Alpha virt. eigenvalues -- 2.79328 2.79439 2.80020 2.80546 2.80684 Alpha virt. eigenvalues -- 2.80959 2.81085 2.82004 2.82339 2.82715 Alpha virt. eigenvalues -- 2.82972 2.83812 2.84413 2.85007 2.85342 Alpha virt. eigenvalues -- 2.85433 2.86122 2.86744 2.86936 2.87016 Alpha virt. eigenvalues -- 2.87794 2.88212 2.88863 2.88997 2.89629 Alpha virt. eigenvalues -- 2.89796 2.90280 2.90646 2.90824 2.91495 Alpha virt. eigenvalues -- 2.92217 2.92606 2.92749 2.92974 2.93549 Alpha virt. eigenvalues -- 2.93986 2.94550 2.95080 2.96056 2.96663 Alpha virt. eigenvalues -- 2.97051 2.97806 2.97971 2.98385 2.99530 Alpha virt. eigenvalues -- 3.00288 3.00700 3.01020 3.01831 3.02199 Alpha virt. eigenvalues -- 3.02664 3.03067 3.04007 3.04918 3.06227 Alpha virt. eigenvalues -- 3.06792 3.07170 3.07980 3.08902 3.09514 Alpha virt. eigenvalues -- 3.09676 3.10924 3.12127 3.13064 3.14027 Alpha virt. eigenvalues -- 3.14960 3.15608 3.16173 3.17378 3.18173 Alpha virt. eigenvalues -- 3.18437 3.19366 3.19817 3.20033 3.20857 Alpha virt. eigenvalues -- 3.21224 3.21766 3.22813 3.24566 3.25525 Alpha virt. eigenvalues -- 3.27864 3.28172 3.28645 3.29876 3.30560 Alpha virt. eigenvalues -- 3.30958 3.31689 3.32596 3.33908 3.34230 Alpha virt. eigenvalues -- 3.35058 3.35301 3.36417 3.36840 3.37173 Alpha virt. eigenvalues -- 3.38546 3.39803 3.41290 3.43348 3.44489 Alpha virt. eigenvalues -- 3.45731 3.46290 3.46444 3.47766 3.49659 Alpha virt. eigenvalues -- 3.51728 3.51852 3.54325 3.54681 3.59048 Alpha virt. eigenvalues -- 3.59894 3.60406 3.62728 3.63428 3.64026 Alpha virt. eigenvalues -- 3.65305 3.66913 3.67713 3.70547 3.72885 Alpha virt. eigenvalues -- 3.74835 3.75210 3.77831 3.78623 3.80001 Alpha virt. eigenvalues -- 3.80722 3.83136 3.86003 3.86861 3.87538 Alpha virt. eigenvalues -- 3.87899 3.88582 3.89200 3.89395 3.89694 Alpha virt. eigenvalues -- 3.90149 3.90280 3.90693 3.91567 3.91886 Alpha virt. eigenvalues -- 3.92170 3.92445 3.92712 3.94623 3.95534 Alpha virt. eigenvalues -- 3.96522 3.96785 3.98698 4.00415 4.01093 Alpha virt. eigenvalues -- 4.02434 4.09776 4.11156 4.13329 4.13351 Alpha virt. eigenvalues -- 4.14429 4.18291 4.19534 4.20273 4.22578 Alpha virt. eigenvalues -- 4.22719 4.23277 4.24604 4.27793 4.29640 Alpha virt. eigenvalues -- 4.34327 4.35748 4.36653 4.36886 4.39171 Alpha virt. eigenvalues -- 4.39629 4.40686 4.43474 4.45998 4.48615 Alpha virt. eigenvalues -- 4.53434 4.54633 4.56038 4.57084 4.58334 Alpha virt. eigenvalues -- 4.92170 4.92962 4.93178 5.04029 5.09566 Alpha virt. eigenvalues -- 5.14076 5.16075 5.17795 5.24419 5.36282 Alpha virt. eigenvalues -- 5.40023 5.49365 5.50264 5.57917 5.62103 Alpha virt. eigenvalues -- 5.74453 5.76857 5.78356 6.15261 7.64965 Alpha virt. eigenvalues -- 7.71690 7.82847 9.66527 23.65512 23.66631 Alpha virt. eigenvalues -- 23.69562 23.72871 23.91419 23.91565 23.93404 Alpha virt. eigenvalues -- 23.93897 23.94191 24.01318 24.01683 24.02702 Alpha virt. eigenvalues -- 24.03053 24.03482 24.03774 24.04969 24.05765 Alpha virt. eigenvalues -- 24.05842 24.06311 24.07777 24.08011 24.08348 Alpha virt. eigenvalues -- 24.08740 24.09327 24.09620 24.10250 24.12075 Alpha virt. eigenvalues -- 24.13574 24.14991 24.15486 24.17424 24.19739 Alpha virt. eigenvalues -- 24.22966 24.23241 24.23594 24.32090 24.32686 Alpha virt. eigenvalues -- 24.32971 25.66971 25.74936 25.76901 31.04964 Alpha virt. eigenvalues -- 31.09764 31.13983 35.73961 35.76562 49.93140 Alpha virt. eigenvalues -- 50.13187 50.16060 134.43661 215.68812 713.81978 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Mn 1.502657 2 Cl -0.973110 3 O -0.588855 4 O -0.586053 5 N -0.585938 6 N -0.605478 7 C 0.307745 8 C -0.059035 9 C -0.086608 10 H 0.135659 11 C -0.136699 12 C -0.062707 13 H 0.129514 14 C -0.212613 15 C 0.271765 16 H 0.160108 17 C 0.028593 18 H 0.196478 19 C -0.251330 20 H 0.151153 21 H 0.147123 22 C -0.237279 23 H 0.133199 24 H 0.141008 25 C -0.236303 26 H 0.141681 27 H 0.132883 28 C -0.271279 29 H 0.155111 30 H 0.150634 31 C -0.028454 32 H 0.182906 33 C 0.304726 34 H 0.168259 35 C -0.182891 36 C -0.068461 37 H 0.129992 38 C -0.121328 39 C -0.090251 40 H 0.137332 41 C -0.036093 42 C 0.285404 43 O -0.440750 44 H 0.124734 45 H 0.125264 46 C 0.004760 47 C -0.165056 48 H 0.180002 49 H 0.186933 50 C -0.258677 51 H 0.133542 52 H 0.151430 53 H 0.147287 54 C -0.067175 55 C -0.123105 56 C -0.084661 57 C -0.123071 58 H 0.159355 59 C -0.107771 60 H 0.145387 61 C -0.089518 62 H 0.143924 63 H 0.136947 64 H 0.141854 65 C -0.243225 66 C -0.242561 67 C -0.298936 68 H 0.126675 69 H 0.137606 70 H 0.125689 71 C -0.289423 72 H 0.148716 73 H 0.115506 74 H 0.113156 75 C -0.300140 76 H 0.116228 77 H 0.149804 78 H 0.117116 79 C -0.279748 80 H 0.137547 81 H 0.115609 82 H 0.118938 83 C -0.317933 84 H 0.126710 85 H 0.129568 86 H 0.130100 87 C -0.314246 88 H 0.128943 89 H 0.126012 90 H 0.127490 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.502657 2 Cl -0.973110 3 O -0.588855 4 O -0.586053 5 N -0.585938 6 N -0.605478 7 C 0.307745 8 C -0.059035 9 C 0.049051 11 C -0.011435 12 C 0.066807 14 C -0.212613 15 C 0.431872 17 C 0.225071 19 C 0.046946 22 C 0.036928 25 C 0.038260 28 C 0.034466 31 C 0.154452 33 C 0.472985 35 C -0.182891 36 C 0.061531 38 C 0.003406 39 C 0.047080 41 C -0.036093 42 C 0.285404 43 O -0.440750 46 C 0.184761 47 C 0.021877 50 C 0.173582 54 C -0.067175 55 C 0.036250 56 C 0.060726 57 C 0.020854 59 C 0.029176 61 C 0.052336 65 C -0.243225 66 C -0.242561 67 C 0.091034 71 C 0.087955 75 C 0.083008 79 C 0.092346 83 C 0.068446 87 C 0.068200 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 21757.5450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0935 Y= 3.9436 Z= 18.5966 Tot= 21.0732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -224.3012 YY= -225.9605 ZZ= -332.5251 XY= 1.3777 XZ= 15.5376 YZ= 8.6582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.6278 YY= 34.9685 ZZ= -71.5962 XY= 1.3777 XZ= 15.5376 YZ= 8.6582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.4888 YYY= 146.5211 ZZZ= 299.2832 XYY= -22.5410 XXY= 39.5347 XXZ= 30.5964 XZZ= -41.9476 YZZ= -37.1168 YYZ= 2.0200 XYZ= 1.6730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12138.2150 YYYY= -10344.3551 ZZZZ= -5714.3020 XXXY= 139.7348 XXXZ= 262.0846 YYYX= 110.5331 YYYZ= -15.9055 ZZZX= 207.5239 ZZZY= 189.6056 XXYY= -3796.7816 XXZZ= -3207.4760 YYZZ= -2716.9388 XXYZ= 77.4790 YYXZ= 49.4442 ZZXY= -49.1494 N-N= 7.069391841951D+03 E-N=-2.209388168087D+04 KE= 3.374745163373D+03 1\1\GINC-CX1-1-11-3\FTS\RwB97XD\6-311G(d,p)\C37H46Cl1Mn1N2O3\RZEPA\29- Aug-2013\0\\# wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) scrf=(cpcm,solvent=water) # integral=grid=ultrafine freq\\TOVNIB02\\0, 1\Mn,0.3829128226,0.6048232955,0.0921392838\Cl,0.5497268126,0.90067618 82,-3.6454119056\O,1.9808175836,-0.2470467703,-0.2293855248\O,-0.47152 08915,-1.0707143914,-0.1540605082\N,1.2511243257,2.3446246935,-0.22857 29064\N,-1.1835705648,1.5679995165,-0.4784531286\C,3.1725311839,0.1857 267074,0.1546868741\C,4.2101293383,-0.7639091612,0.3955826551\C,5.4373 474096,-0.2809845149,0.8220938083\H,6.2337609382,-0.9826372262,1.03183 61149\C,5.7153722629,1.0809409126,0.9883439128\C,4.7365888453,1.997589 4027,0.7051966654\H,4.9269014868,3.0620259699,0.7921314153\C,3.4608063 455,1.5643206637,0.3041413772\C,2.4998302199,2.5711041983,-0.052884039 5\H,2.887823219,3.5773630929,-0.2017961804\C,0.3467899505,3.3728247219 ,-0.7660067972\H,0.3335770846,3.2153079217,-1.8520113079\C,0.700109368 ,4.8234632459,-0.461580136\H,1.6659620889,5.0876625712,-0.8974989477\H ,0.7779916701,4.9582307498,0.6237963887\C,-0.3770141182,5.7490894526,- 1.035142465\H,-0.3589370815,5.6837449745,-2.1292623986\H,-0.1422898708 ,6.783867694,-0.7752022912\C,-1.7704650865,5.3805875998,-0.5293540513\ H,-2.5221087461,6.0300780982,-0.9837133084\H,-1.8203399346,5.545086537 6,0.5533373599\C,-2.1146832295,3.9188614668,-0.8300611198\H,-3.0931048 358,3.6843375205,-0.4035685178\H,-2.1750925476,3.7616840269,-1.9135875 495\C,-1.0417055332,3.0129772595,-0.2426705913\H,-1.0329004006,3.13975 58915,0.8486937032\C,-2.2989600099,1.0436778193,-0.8506724688\H,-3.136 8531533,1.7076367667,-1.0513068937\C,-2.5552267727,-0.3472030478,-1.06 40446337\C,-3.8139129264,-0.6710333582,-1.5984381474\H,-4.5256455053,0 .124630824,-1.7899713889\C,-4.1296300351,-1.9772604718,-1.8657481729\C ,-3.1641863824,-2.963708479,-1.641353605\H,-3.4262990511,-3.9808095799 ,-1.899767379\C,-1.9000350803,-2.7051297742,-1.1288315768\C,-1.5990316 749,-1.3562341789,-0.7686271789\O,0.252079643,0.7121097328,1.659600730 6\H,-5.0990695192,-2.2470756549,-2.2649991918\H,6.6967834183,1.3977841 674,1.3184825039\C,-1.3163985757,-1.198304634,2.3272366267\C,-0.178516 4033,-0.6135428295,2.8943282974\H,-1.2027874605,-2.2009015198,1.940971 0837\H,0.7148061429,-1.2266624138,2.8076413568\C,-0.1865424923,0.27257 28558,4.1066866374\H,-1.1084857185,0.8393604512,4.2176132575\H,-0.0653 014399,-0.3566429721,4.9929466218\H,0.658138186,0.9629186693,4.0674922 643\C,-2.6362825562,-0.6483302007,2.1994129225\C,-2.9118941077,0.73125 2729,2.2659609178\C,-3.6828576424,-1.5258446195,1.8583184091\C,-4.1894 057656,1.2037173723,2.016630157\H,-2.1141994694,1.4347431823,2.4653141 582\C,-4.9607871859,-1.05092167,1.6296046932\H,-3.4742798796,-2.585937 5098,1.7670566454\C,-5.2159931644,0.3160173092,1.7044880072\H,-4.38423 62062,2.2688624527,2.0535872363\H,-5.7553081261,-1.7394716817,1.369576 7142\H,-6.213139689,0.6919474238,1.5075502757\C,-0.8537965505,-3.82641 36806,-1.026765474\C,3.9868451559,-2.261148452,0.152951656\C,-0.481852 3165,-4.1185493343,0.4356331767\H,0.2053740051,-4.9687650391,0.4797947 553\H,0.0209966824,-3.2681276258,0.8895407587\H,-1.3707341427,-4.37375 59407,1.0211993807\C,0.4026193469,-3.4063262463,-1.808989419\H,0.82776 92936,-2.489447116,-1.4058795338\H,1.160155315,-4.1930000673,-1.744778 1938\H,0.1621859005,-3.2506041403,-2.8654599925\C,2.7924110848,-2.7711 199397,0.9779493265\H,2.9861051222,-2.6398619092,2.0477775218\H,1.8786 752844,-2.2430950943,0.7176340207\H,2.6393090336,-3.8381081441,0.78996 57291\C,3.7481403561,-2.4756961812,-1.3535522953\H,2.8999016875,-1.892 2627148,-1.7093253547\H,4.6369503018,-2.1813766309,-1.9200730122\H,3.5 485345844,-3.5320252275,-1.5567727059\C,-1.3610371005,-5.1417072375,-1 .6370095752\H,-2.21584016,-5.5501001068,-1.0900621842\H,-1.641474903,- 5.0257635913,-2.6877097673\H,-0.5581222767,-5.8818370576,-1.5887986539 \C,5.2074953257,-3.1029170933,0.5512421025\H,4.9839428424,-4.156312981 9,0.3624413796\H,6.0962871005,-2.8470350622,-0.0323610154\H,5.44635351 54,-2.9999808551,1.6139336058\\Version=EM64L-G09RevC.01\State=1-A\HF=- 3383.9426604\RMSD=4.935e-09\RMSF=2.599e-06\Dipole=-3.4741619,1.6112352 ,7.3533532\Quadrupole=27.440422,25.7917973,-53.2322193,0.8933375,11.33 45079,6.7962066\PG=C01 [X(C37H46Cl1Mn1N2O3)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 9 days 12 hours 36 minutes 35.4 seconds. File lengths (MBytes): RWF= 9878 Int= 0 D2E= 0 Chk= 94 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 03:49:20 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=1/1,2,3; 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 0.382912822566 0.604823295527 0.092139283777 Cl 0.549726812628 0.900676188248 -3.645411905609 O 1.980817583627 -0.247046770301 -0.229385524779 O -0.471520891514 -1.070714391419 -0.154060508214 N 1.251124325692 2.344624693501 -0.228572906373 N -1.183570564836 1.567999516465 -0.478453128632 C 3.172531183939 0.185726707370 0.154686874122 C 4.210129338336 -0.763909161246 0.395582655120 C 5.437347409639 -0.280984514939 0.822093808290 H 6.233760938175 -0.982637226187 1.031836114929 C 5.715372262851 1.080940912601 0.988343912783 C 4.736588845256 1.997589402692 0.705196665417 H 4.926901486769 3.062025969918 0.792131415265 C 3.460806345531 1.564320663710 0.304141377208 C 2.499830219925 2.571104198347 -0.052884039463 H 2.887823219000 3.577363092882 -0.201796180439 C 0.346789950505 3.372824721860 -0.766006797162 H 0.333577084565 3.215307921683 -1.852011307854 C 0.700109367965 4.823463245939 -0.461580135957 H 1.665962088898 5.087662571220 -0.897498947683 H 0.777991670093 4.958230749846 0.623796388732 C -0.377014118188 5.749089452612 -1.035142464985 H -0.358937081519 5.683744974460 -2.129262398632 H -0.142289870827 6.783867693981 -0.775202291174 C -1.770465086497 5.380587599845 -0.529354051284 H -2.522108746139 6.030078098219 -0.983713308379 H -1.820339934583 5.545086537633 0.553337359913 C -2.114683229509 3.918861466804 -0.830061119813 H -3.093104835795 3.684337520487 -0.403568517793 H -2.175092547602 3.761684026933 -1.913587549476 C -1.041705533247 3.012977259544 -0.242670591305 H -1.032900400632 3.139755891504 0.848693703223 C -2.298960009891 1.043677819254 -0.850672468815 H -3.136853153301 1.707636766691 -1.051306893727 C -2.555226772743 -0.347203047794 -1.064044633728 C -3.813912926397 -0.671033358194 -1.598438147385 H -4.525645505313 0.124630823988 -1.789971388907 C -4.129630035111 -1.977260471844 -1.865748172879 C -3.164186382395 -2.963708478978 -1.641353604983 H -3.426299051144 -3.980809579887 -1.899767378955 C -1.900035080317 -2.705129774214 -1.128831576782 C -1.599031674900 -1.356234178907 -0.768627178884 O 0.252079643021 0.712109732807 1.659600730628 H -5.099069519161 -2.247075654916 -2.264999191794 H 6.696783418334 1.397784167434 1.318482503889 C -1.316398575749 -1.198304633997 2.327236626729 C -0.178516403318 -0.613542829490 2.894328297383 H -1.202787460480 -2.200901519761 1.940971083714 H 0.714806142888 -1.226662413769 2.807641356821 C -0.186542492280 0.272572855850 4.106686637407 H -1.108485718486 0.839360451183 4.217613257527 H -0.065301439919 -0.356642972103 4.992946621784 H 0.658138186040 0.962918669299 4.067492264284 C -2.636282556152 -0.648330200705 2.199412922522 C -2.911894107679 0.731252729025 2.265960917815 C -3.682857642354 -1.525844619485 1.858318409093 C -4.189405765612 1.203717372349 2.016630157017 H -2.114199469431 1.434743182279 2.465314158243 C -4.960787185877 -1.050921669983 1.629604693155 H -3.474279879603 -2.585937509754 1.767056645427 C -5.215993164420 0.316017309194 1.704488007168 H -4.384236206228 2.268862452670 2.053587236265 H -5.755308126141 -1.739471681750 1.369576714209 H -6.213139689045 0.691947423756 1.507550275711 C -0.853796550466 -3.826413680632 -1.026765473967 C 3.986845155930 -2.261148451967 0.152951655995 C -0.481852316518 -4.118549334308 0.435633176690 H 0.205374005053 -4.968765039104 0.479794755335 H 0.020996682376 -3.268127625827 0.889540758689 H -1.370734142677 -4.373755940725 1.021199380747 C 0.402619346938 -3.406326246329 -1.808989419021 H 0.827769293552 -2.489447116018 -1.405879533787 H 1.160155314954 -4.193000067324 -1.744778193784 H 0.162185900513 -3.250604140291 -2.865459992453 C 2.792411084783 -2.771119939663 0.977949326452 H 2.986105122245 -2.639861909189 2.047777521778 H 1.878675284386 -2.243095094297 0.717634020661 H 2.639309033629 -3.838108144119 0.789965729094 C 3.748140356103 -2.475696181176 -1.353552295263 H 2.899901687468 -1.892262714847 -1.709325354694 H 4.636950301808 -2.181376630888 -1.920073012243 H 3.548534584379 -3.532025227519 -1.556772705864 C -1.361037100550 -5.141707237523 -1.637009575194 H -2.215840160001 -5.550100106793 -1.090062184152 H -1.641474902983 -5.025763591343 -2.687709767318 H -0.558122276687 -5.881837057551 -1.588798653885 C 5.207495325681 -3.102917093311 0.551242102534 H 4.983942842369 -4.156312981898 0.362441379621 H 6.096287100453 -2.847035062168 -0.032361015404 H 5.446353515392 -2.999980855111 1.613933605797 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 C37H46ClMnN2O3 Framework group C1[X(C37H46ClMnN2O3)] Deg. of freedom 264 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 0.357772 0.618630 0.087931 2 17 0 0.536136 0.883285 -3.651426 3 8 0 1.988747 -0.175149 -0.215708 4 8 0 -0.431034 -1.090502 -0.146058 5 7 0 1.161382 2.386841 -0.245531 6 7 0 -1.240561 1.515918 -0.501443 7 6 0 3.160832 0.306353 0.170762 8 6 0 4.232175 -0.600768 0.427288 9 6 0 5.437578 -0.067383 0.855885 10 1 0 6.258708 -0.736176 1.077345 11 6 0 5.662773 1.305704 1.009821 12 6 0 4.651711 2.181674 0.711722 13 1 0 4.801017 3.253381 0.788880 14 6 0 3.395741 1.696317 0.307793 15 6 0 2.399510 2.662291 -0.064998 16 1 0 2.749999 3.681014 -0.221942 17 6 0 0.222043 3.374564 -0.798611 18 1 0 0.221458 3.205829 -1.883009 19 6 0 0.518270 4.840532 -0.506981 20 1 0 1.476068 5.136834 -0.940022 21 1 0 0.584343 4.988984 0.577393 22 6 0 -0.589623 5.718842 -1.096132 23 1 0 -0.562384 5.643315 -2.189406 24 1 0 -0.395873 6.764326 -0.845422 25 6 0 -1.971180 5.302787 -0.594616 26 1 0 -2.744099 5.918716 -1.059886 27 1 0 -2.033880 5.476071 0.486037 28 6 0 -2.257915 3.826122 -0.882361 29 1 0 -3.229340 3.558901 -0.459120 30 1 0 -2.305690 3.655959 -1.964556 31 6 0 -1.154998 2.967519 -0.279608 32 1 0 -1.157685 3.105426 0.810438 33 6 0 -2.332981 0.945953 -0.874688 34 1 0 -3.194188 1.575598 -1.086893 35 6 0 -2.535049 -0.455712 -1.075323 36 6 0 -3.777265 -0.832396 -1.613599 37 1 0 -4.517450 -0.066268 -1.817324 38 6 0 -4.041616 -2.152267 -1.869373 39 6 0 -3.040879 -3.099074 -1.629386 40 1 0 -3.262676 -4.127919 -1.878907 41 6 0 -1.790595 -2.787602 -1.112282 42 6 0 -1.543132 -1.424727 -0.764140 43 8 0 0.213373 0.736511 1.653439 44 1 0 -4.997673 -2.462651 -2.271408 45 1 0 6.629434 1.662845 1.342337 46 6 0 -1.285646 -1.225297 2.331522 47 6 0 -0.174233 -0.592140 2.899138 48 1 0 -1.131763 -2.226664 1.956166 49 1 0 0.742195 -1.171749 2.823842 50 6 0 -0.223253 0.305087 4.102325 51 1 0 -1.166673 0.837555 4.202168 52 1 0 -0.083685 -0.310198 4.995641 53 1 0 0.594886 1.026568 4.060937 54 6 0 -2.624615 -0.727114 2.190519 55 6 0 -2.952707 0.641610 2.241402 56 6 0 -3.635079 -1.647077 1.852396 57 6 0 -4.245653 1.062738 1.979935 58 1 0 -2.183478 1.376823 2.438141 59 6 0 -4.928663 -1.223303 1.611517 60 1 0 -3.385927 -2.699348 1.773156 61 6 0 -5.235936 0.133645 1.670981 62 1 0 -4.480928 2.120037 2.004901 63 1 0 -5.694915 -1.944072 1.353973 64 1 0 -6.245387 0.469476 1.464497 65 6 0 -0.703265 -3.867297 -0.992776 66 6 0 4.067275 -2.107750 0.198671 67 6 0 -0.329478 -4.130497 0.474639 68 1 0 0.389188 -4.953535 0.531418 69 1 0 0.137997 -3.257116 0.922723 70 1 0 -1.211620 -4.413398 1.057667 71 6 0 0.541096 -3.407655 -1.772021 72 1 0 0.928722 -2.471324 -1.375856 73 1 0 1.327490 -4.164332 -1.695439 74 1 0 0.301408 -3.271721 -2.831389 75 6 0 2.887994 -2.654427 1.021961 76 1 0 3.070022 -2.505242 2.091488 77 1 0 1.956518 -2.164085 0.751030 78 1 0 2.776587 -3.728280 0.844000 79 6 0 3.846100 -2.346226 -1.306910 80 1 0 2.978556 -1.798985 -1.673482 81 1 0 4.726571 -2.024055 -1.871294 82 1 0 3.687912 -3.411345 -1.500483 83 6 0 -1.156555 -5.206918 -1.592467 84 1 0 -1.998602 -5.641980 -1.046296 85 1 0 -1.434747 -5.112193 -2.645888 86 1 0 -0.326482 -5.915524 -1.532098 87 6 0 5.316484 -2.898568 0.612530 88 1 0 5.134168 -3.961521 0.433209 89 1 0 6.198498 -2.614976 0.031457 90 1 0 5.544759 -2.776041 1.675469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899805 0.0754799 0.0562087 Standard basis: 6-311G(d,p) (5D, 7F) There are 1104 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1104 basis functions, 1842 primitive gaussians, 1153 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 7069.5068323623 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 7069.3918419510 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= 90. 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= 1104 RedAO= T NBF= 1104 NBsUse= 1104 1.00D-06 NBFU= 1104 Initial guess read 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.02223 SCF Done: E(RwB97XD) = -3383.94266037 A.U. after 1 cycles Convg = 0.2819D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 1104 NBasis= 1104 NAE= 174 NBE= 174 NFC= 0 NFV= 0 NROrb= 1104 NOA= 174 NOB= 174 NVA= 930 NVB= 930 **** Warning!!: The largest alpha MO coefficient is 0.11952688D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 91 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 273 degrees of freedom in the 1st order CPHF. IDoFFX=5. 273 vectors produced by pass 0 Test12= 1.62D-13 1.00D-09 XBig12= 3.83D+02 8.68D+00. AX will form 72 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 270 vectors produced by pass 1 Test12= 1.62D-13 1.00D-09 XBig12= 1.62D+02 2.44D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 270 vectors produced by pass 2 Test12= 1.62D-13 1.00D-09 XBig12= 4.59D+00 2.99D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 270 vectors produced by pass 3 Test12= 1.62D-13 1.00D-09 XBig12= 7.48D-02 3.02D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 270 vectors produced by pass 4 Test12= 1.62D-13 1.00D-09 XBig12= 7.62D-04 2.15D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 270 vectors produced by pass 5 Test12= 1.62D-13 1.00D-09 XBig12= 6.08D-06 1.62D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 249 vectors produced by pass 6 Test12= 1.62D-13 1.00D-09 XBig12= 4.43D-08 1.43D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 115 vectors produced by pass 7 Test12= 1.62D-13 1.00D-09 XBig12= 2.63D-10 9.22D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 20 vectors produced by pass 8 Test12= 1.62D-13 1.00D-09 XBig12= 1.48D-12 6.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 9 Test12= 1.62D-13 1.00D-09 XBig12= 1.11D-14 8.46D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 2011 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 772.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75467-101.60994 -27.53250 -23.61822 -23.60064 Alpha occ. eigenvalues -- -23.58295 -19.31733 -19.25443 -19.25437 -14.48515 Alpha occ. eigenvalues -- -14.47991 -10.37242 -10.36572 -10.36401 -10.36309 Alpha occ. eigenvalues -- -10.34613 -10.34014 -10.33595 -10.33534 -10.31939 Alpha occ. eigenvalues -- -10.31177 -10.30877 -10.30855 -10.30637 -10.30575 Alpha occ. eigenvalues -- -10.30403 -10.30354 -10.30312 -10.30199 -10.30184 Alpha occ. eigenvalues -- -10.30084 -10.30079 -10.29889 -10.29847 -10.29596 Alpha occ. eigenvalues -- -10.29398 -10.29223 -10.28916 -10.28779 -10.28737 Alpha occ. eigenvalues -- -10.28578 -10.28508 -10.26820 -10.26731 -10.26644 Alpha occ. eigenvalues -- -10.26195 -10.25911 -10.25897 -9.47823 -7.22113 Alpha occ. eigenvalues -- -7.22106 -7.22101 -3.34315 -2.22830 -2.19213 Alpha occ. eigenvalues -- -2.16433 -1.13951 -1.13350 -1.08587 -1.07691 Alpha occ. eigenvalues -- -1.06121 -0.98808 -0.97342 -0.96892 -0.95088 Alpha occ. eigenvalues -- -0.92762 -0.92601 -0.92426 -0.88850 -0.87756 Alpha occ. eigenvalues -- -0.87275 -0.86680 -0.85342 -0.84755 -0.83665 Alpha occ. eigenvalues -- -0.83532 -0.80583 -0.79497 -0.78701 -0.78456 Alpha occ. eigenvalues -- -0.78205 -0.77686 -0.76849 -0.76520 -0.73014 Alpha occ. eigenvalues -- -0.72673 -0.72266 -0.72054 -0.72021 -0.71134 Alpha occ. eigenvalues -- -0.67984 -0.67184 -0.66894 -0.65955 -0.65488 Alpha occ. eigenvalues -- -0.64413 -0.62936 -0.61693 -0.61021 -0.60875 Alpha occ. eigenvalues -- -0.60210 -0.59787 -0.59294 -0.57467 -0.57247 Alpha occ. eigenvalues -- -0.57089 -0.56586 -0.56269 -0.56001 -0.55714 Alpha occ. eigenvalues -- -0.55455 -0.54939 -0.54495 -0.54179 -0.53763 Alpha occ. eigenvalues -- -0.53583 -0.53347 -0.52803 -0.52442 -0.52360 Alpha occ. eigenvalues -- -0.52160 -0.51742 -0.51474 -0.51217 -0.50741 Alpha occ. eigenvalues -- -0.50278 -0.49290 -0.49062 -0.48655 -0.48158 Alpha occ. eigenvalues -- -0.47949 -0.47734 -0.47613 -0.47329 -0.47212 Alpha occ. eigenvalues -- -0.46652 -0.46137 -0.45895 -0.45753 -0.45670 Alpha occ. eigenvalues -- -0.45288 -0.45209 -0.45004 -0.44914 -0.44696 Alpha occ. eigenvalues -- -0.44147 -0.44035 -0.43652 -0.43341 -0.43208 Alpha occ. eigenvalues -- -0.42988 -0.42642 -0.42307 -0.41867 -0.41553 Alpha occ. eigenvalues -- -0.41181 -0.41006 -0.40903 -0.40405 -0.39801 Alpha occ. eigenvalues -- -0.39179 -0.38931 -0.38003 -0.37287 -0.35011 Alpha occ. eigenvalues -- -0.33809 -0.33580 -0.33175 -0.32763 -0.32759 Alpha occ. eigenvalues -- -0.32436 -0.30394 -0.29900 -0.28937 Alpha virt. eigenvalues -- -0.08380 -0.04417 -0.01501 -0.00323 0.01056 Alpha virt. eigenvalues -- 0.03800 0.04367 0.05360 0.06389 0.06668 Alpha virt. eigenvalues -- 0.09825 0.10036 0.10474 0.11158 0.11737 Alpha virt. eigenvalues -- 0.12168 0.12473 0.13051 0.13214 0.13318 Alpha virt. eigenvalues -- 0.14051 0.14352 0.14782 0.14981 0.15397 Alpha virt. eigenvalues -- 0.16121 0.16313 0.16815 0.17049 0.17582 Alpha virt. eigenvalues -- 0.17719 0.17997 0.18318 0.18632 0.18895 Alpha virt. eigenvalues -- 0.19164 0.19304 0.19555 0.19788 0.20201 Alpha virt. eigenvalues -- 0.20561 0.20941 0.21003 0.21112 0.21286 Alpha virt. eigenvalues -- 0.21760 0.21964 0.22266 0.22469 0.22702 Alpha virt. eigenvalues -- 0.22816 0.23332 0.23808 0.24101 0.24363 Alpha virt. eigenvalues -- 0.24521 0.24949 0.25126 0.25342 0.26081 Alpha virt. eigenvalues -- 0.26470 0.26639 0.27076 0.27301 0.27344 Alpha virt. eigenvalues -- 0.27715 0.28087 0.28447 0.28724 0.29093 Alpha virt. eigenvalues -- 0.29667 0.29897 0.30131 0.30515 0.30964 Alpha virt. eigenvalues -- 0.31417 0.31803 0.32200 0.32409 0.32621 Alpha virt. eigenvalues -- 0.33219 0.33453 0.33673 0.33960 0.34228 Alpha virt. eigenvalues -- 0.34687 0.35036 0.35504 0.35688 0.35796 Alpha virt. eigenvalues -- 0.35885 0.36446 0.36907 0.37187 0.37617 Alpha virt. eigenvalues -- 0.37748 0.37937 0.38648 0.39490 0.39576 Alpha virt. eigenvalues -- 0.39888 0.40197 0.40370 0.40805 0.41720 Alpha virt. eigenvalues -- 0.41970 0.42331 0.42400 0.42647 0.42937 Alpha virt. eigenvalues -- 0.42997 0.43409 0.43946 0.44423 0.44658 Alpha virt. eigenvalues -- 0.45251 0.45363 0.45688 0.45922 0.46060 Alpha virt. eigenvalues -- 0.46264 0.46711 0.46764 0.47098 0.47199 Alpha virt. eigenvalues -- 0.47332 0.47872 0.47982 0.48421 0.49103 Alpha virt. eigenvalues -- 0.49327 0.49605 0.50072 0.50305 0.50565 Alpha virt. eigenvalues -- 0.50825 0.51242 0.51363 0.51679 0.51990 Alpha virt. eigenvalues -- 0.52280 0.52686 0.52785 0.53083 0.53402 Alpha virt. eigenvalues -- 0.54096 0.54468 0.54613 0.55259 0.55925 Alpha virt. eigenvalues -- 0.56168 0.56909 0.57289 0.57660 0.57724 Alpha virt. eigenvalues -- 0.58255 0.58420 0.58661 0.59284 0.59502 Alpha virt. eigenvalues -- 0.59728 0.60093 0.60414 0.60579 0.60968 Alpha virt. eigenvalues -- 0.61566 0.62067 0.62263 0.62490 0.62982 Alpha virt. eigenvalues -- 0.63044 0.63110 0.63913 0.64204 0.64328 Alpha virt. eigenvalues -- 0.64781 0.65036 0.65203 0.65520 0.65976 Alpha virt. eigenvalues -- 0.66077 0.66159 0.66351 0.66575 0.66722 Alpha virt. eigenvalues -- 0.67007 0.67239 0.67367 0.67579 0.67771 Alpha virt. eigenvalues -- 0.67911 0.68225 0.68425 0.68646 0.68897 Alpha virt. eigenvalues -- 0.68937 0.69259 0.69384 0.69410 0.69538 Alpha virt. eigenvalues -- 0.69994 0.70221 0.70477 0.70630 0.70921 Alpha virt. eigenvalues -- 0.71072 0.71429 0.71590 0.71839 0.71938 Alpha virt. eigenvalues -- 0.72280 0.72494 0.72632 0.72879 0.73184 Alpha virt. eigenvalues -- 0.73364 0.73571 0.73981 0.74480 0.74711 Alpha virt. eigenvalues -- 0.75017 0.75100 0.75397 0.75598 0.75788 Alpha virt. eigenvalues -- 0.76458 0.76602 0.77055 0.77465 0.77899 Alpha virt. eigenvalues -- 0.78171 0.78222 0.78438 0.79218 0.79379 Alpha virt. eigenvalues -- 0.79734 0.80108 0.80623 0.80906 0.81212 Alpha virt. eigenvalues -- 0.81853 0.82542 0.82833 0.83279 0.83816 Alpha virt. eigenvalues -- 0.84442 0.84765 0.85002 0.85516 0.85921 Alpha virt. eigenvalues -- 0.86126 0.86382 0.86887 0.87390 0.87804 Alpha virt. eigenvalues -- 0.88453 0.88690 0.89310 0.90011 0.90422 Alpha virt. eigenvalues -- 0.90635 0.91096 0.91333 0.91594 0.92467 Alpha virt. eigenvalues -- 0.92910 0.93366 0.93802 0.94096 0.94927 Alpha virt. eigenvalues -- 0.95235 0.95804 0.96648 0.96939 0.98100 Alpha virt. eigenvalues -- 0.98440 0.99187 0.99701 0.99862 1.00478 Alpha virt. eigenvalues -- 1.00525 1.01183 1.01837 1.02231 1.02651 Alpha virt. eigenvalues -- 1.02930 1.03987 1.04137 1.04455 1.04815 Alpha virt. eigenvalues -- 1.04921 1.05146 1.05423 1.05697 1.05786 Alpha virt. eigenvalues -- 1.06370 1.06502 1.06874 1.07589 1.08272 Alpha virt. eigenvalues -- 1.08477 1.08599 1.09074 1.09916 1.10661 Alpha virt. eigenvalues -- 1.11402 1.11679 1.12015 1.12856 1.12903 Alpha virt. eigenvalues -- 1.13813 1.14377 1.14635 1.15147 1.16172 Alpha virt. eigenvalues -- 1.16554 1.17424 1.17735 1.18105 1.18343 Alpha virt. eigenvalues -- 1.18570 1.18789 1.19576 1.19962 1.20667 Alpha virt. eigenvalues -- 1.21103 1.21800 1.22300 1.22335 1.23029 Alpha virt. eigenvalues -- 1.23445 1.23956 1.24211 1.25177 1.25647 Alpha virt. eigenvalues -- 1.26600 1.26928 1.27776 1.28344 1.28776 Alpha virt. eigenvalues -- 1.28942 1.30051 1.30649 1.30983 1.31514 Alpha virt. eigenvalues -- 1.32205 1.32714 1.33316 1.33850 1.34601 Alpha virt. eigenvalues -- 1.35010 1.35367 1.35501 1.37081 1.37153 Alpha virt. eigenvalues -- 1.38482 1.40170 1.40554 1.41799 1.42254 Alpha virt. eigenvalues -- 1.42753 1.43992 1.44744 1.45746 1.46115 Alpha virt. eigenvalues -- 1.46824 1.47134 1.47943 1.48136 1.48558 Alpha virt. eigenvalues -- 1.48999 1.49654 1.50703 1.51141 1.51586 Alpha virt. eigenvalues -- 1.51927 1.52307 1.53023 1.53382 1.53573 Alpha virt. eigenvalues -- 1.53625 1.53988 1.54193 1.54569 1.54985 Alpha virt. eigenvalues -- 1.55558 1.55804 1.55829 1.56244 1.56534 Alpha virt. eigenvalues -- 1.56792 1.57200 1.57297 1.57639 1.57971 Alpha virt. eigenvalues -- 1.58216 1.58341 1.58665 1.58925 1.59072 Alpha virt. eigenvalues -- 1.59180 1.59957 1.60153 1.60320 1.60664 Alpha virt. eigenvalues -- 1.60942 1.61068 1.61310 1.61504 1.61762 Alpha virt. eigenvalues -- 1.62032 1.62218 1.62433 1.62854 1.63490 Alpha virt. eigenvalues -- 1.63663 1.64177 1.64440 1.64957 1.65323 Alpha virt. eigenvalues -- 1.65657 1.65775 1.66260 1.66913 1.67300 Alpha virt. eigenvalues -- 1.67574 1.67846 1.68406 1.68680 1.69502 Alpha virt. eigenvalues -- 1.69745 1.70082 1.70545 1.71017 1.71237 Alpha virt. eigenvalues -- 1.71383 1.71889 1.72287 1.72540 1.72963 Alpha virt. eigenvalues -- 1.73092 1.73792 1.73887 1.74352 1.74525 Alpha virt. eigenvalues -- 1.75077 1.75466 1.75622 1.76012 1.76558 Alpha virt. eigenvalues -- 1.77050 1.77257 1.77651 1.78081 1.78627 Alpha virt. eigenvalues -- 1.79259 1.79739 1.79977 1.80033 1.80807 Alpha virt. eigenvalues -- 1.80968 1.81140 1.81363 1.81846 1.82085 Alpha virt. eigenvalues -- 1.82324 1.82585 1.83138 1.83429 1.83853 Alpha virt. eigenvalues -- 1.84122 1.84389 1.84888 1.85426 1.85768 Alpha virt. eigenvalues -- 1.85959 1.86099 1.86362 1.86971 1.87422 Alpha virt. eigenvalues -- 1.87816 1.88227 1.88618 1.88985 1.89569 Alpha virt. eigenvalues -- 1.90016 1.90194 1.90918 1.91172 1.91568 Alpha virt. eigenvalues -- 1.91746 1.92611 1.92901 1.93399 1.94103 Alpha virt. eigenvalues -- 1.94423 1.94673 1.95098 1.95831 1.96202 Alpha virt. eigenvalues -- 1.96462 1.97134 1.97234 1.97621 1.98272 Alpha virt. eigenvalues -- 1.98359 1.98882 1.98995 1.99368 1.99850 Alpha virt. eigenvalues -- 2.00102 2.00541 2.01178 2.01772 2.01891 Alpha virt. eigenvalues -- 2.02629 2.02892 2.03150 2.03599 2.03777 Alpha virt. eigenvalues -- 2.04071 2.04139 2.04847 2.05258 2.05496 Alpha virt. eigenvalues -- 2.05733 2.06244 2.06500 2.07497 2.07713 Alpha virt. eigenvalues -- 2.08416 2.08628 2.09595 2.09878 2.10386 Alpha virt. eigenvalues -- 2.10811 2.11077 2.12165 2.13134 2.13253 Alpha virt. eigenvalues -- 2.13886 2.15394 2.15806 2.16139 2.16632 Alpha virt. eigenvalues -- 2.17076 2.17891 2.18392 2.18933 2.19213 Alpha virt. eigenvalues -- 2.19922 2.20223 2.20593 2.21172 2.21492 Alpha virt. eigenvalues -- 2.21664 2.21977 2.23203 2.23816 2.24559 Alpha virt. eigenvalues -- 2.24719 2.25326 2.26484 2.27010 2.28076 Alpha virt. eigenvalues -- 2.28416 2.29167 2.29590 2.30275 2.30711 Alpha virt. eigenvalues -- 2.31322 2.31508 2.32078 2.32514 2.33011 Alpha virt. eigenvalues -- 2.33350 2.34023 2.34443 2.34896 2.35296 Alpha virt. eigenvalues -- 2.36066 2.36532 2.36845 2.37320 2.38228 Alpha virt. eigenvalues -- 2.39193 2.39663 2.40162 2.40390 2.40815 Alpha virt. eigenvalues -- 2.41229 2.41902 2.42388 2.42670 2.43611 Alpha virt. eigenvalues -- 2.44070 2.45103 2.45203 2.45926 2.46415 Alpha virt. eigenvalues -- 2.46957 2.47302 2.47442 2.48203 2.48289 Alpha virt. eigenvalues -- 2.48704 2.49008 2.49717 2.49836 2.50244 Alpha virt. eigenvalues -- 2.50985 2.51703 2.51897 2.52939 2.53201 Alpha virt. eigenvalues -- 2.54042 2.54399 2.54631 2.56234 2.56273 Alpha virt. eigenvalues -- 2.56724 2.57406 2.57801 2.58254 2.58974 Alpha virt. eigenvalues -- 2.59346 2.59945 2.60223 2.60784 2.60877 Alpha virt. eigenvalues -- 2.61621 2.61786 2.61972 2.62199 2.62314 Alpha virt. eigenvalues -- 2.63334 2.64039 2.64194 2.64699 2.64937 Alpha virt. eigenvalues -- 2.65031 2.65505 2.65809 2.66463 2.67315 Alpha virt. eigenvalues -- 2.67618 2.67919 2.68133 2.68465 2.69081 Alpha virt. eigenvalues -- 2.69456 2.69752 2.69822 2.70090 2.70652 Alpha virt. eigenvalues -- 2.70925 2.71016 2.71666 2.72135 2.72699 Alpha virt. eigenvalues -- 2.72917 2.73690 2.73875 2.74258 2.74944 Alpha virt. eigenvalues -- 2.75149 2.75331 2.76034 2.76283 2.76712 Alpha virt. eigenvalues -- 2.77735 2.78141 2.78419 2.78484 2.78979 Alpha virt. eigenvalues -- 2.79328 2.79439 2.80020 2.80546 2.80684 Alpha virt. eigenvalues -- 2.80959 2.81085 2.82004 2.82339 2.82715 Alpha virt. eigenvalues -- 2.82972 2.83812 2.84413 2.85007 2.85342 Alpha virt. eigenvalues -- 2.85433 2.86122 2.86744 2.86936 2.87016 Alpha virt. eigenvalues -- 2.87794 2.88212 2.88863 2.88997 2.89629 Alpha virt. eigenvalues -- 2.89796 2.90280 2.90646 2.90824 2.91495 Alpha virt. eigenvalues -- 2.92217 2.92606 2.92749 2.92974 2.93549 Alpha virt. eigenvalues -- 2.93986 2.94550 2.95080 2.96056 2.96663 Alpha virt. eigenvalues -- 2.97051 2.97806 2.97971 2.98385 2.99530 Alpha virt. eigenvalues -- 3.00288 3.00700 3.01020 3.01831 3.02199 Alpha virt. eigenvalues -- 3.02664 3.03067 3.04007 3.04918 3.06227 Alpha virt. eigenvalues -- 3.06792 3.07170 3.07980 3.08902 3.09514 Alpha virt. eigenvalues -- 3.09676 3.10924 3.12127 3.13064 3.14027 Alpha virt. eigenvalues -- 3.14960 3.15608 3.16173 3.17378 3.18173 Alpha virt. eigenvalues -- 3.18437 3.19366 3.19817 3.20033 3.20858 Alpha virt. eigenvalues -- 3.21224 3.21766 3.22813 3.24566 3.25525 Alpha virt. eigenvalues -- 3.27864 3.28172 3.28645 3.29876 3.30560 Alpha virt. eigenvalues -- 3.30958 3.31689 3.32596 3.33908 3.34230 Alpha virt. eigenvalues -- 3.35058 3.35301 3.36417 3.36840 3.37173 Alpha virt. eigenvalues -- 3.38546 3.39803 3.41290 3.43348 3.44489 Alpha virt. eigenvalues -- 3.45731 3.46290 3.46444 3.47766 3.49659 Alpha virt. eigenvalues -- 3.51728 3.51852 3.54325 3.54681 3.59048 Alpha virt. eigenvalues -- 3.59894 3.60406 3.62728 3.63428 3.64026 Alpha virt. eigenvalues -- 3.65305 3.66913 3.67713 3.70547 3.72885 Alpha virt. eigenvalues -- 3.74835 3.75210 3.77831 3.78623 3.80001 Alpha virt. eigenvalues -- 3.80722 3.83136 3.86003 3.86861 3.87538 Alpha virt. eigenvalues -- 3.87899 3.88582 3.89200 3.89395 3.89694 Alpha virt. eigenvalues -- 3.90149 3.90280 3.90693 3.91567 3.91886 Alpha virt. eigenvalues -- 3.92170 3.92445 3.92712 3.94623 3.95534 Alpha virt. eigenvalues -- 3.96522 3.96785 3.98698 4.00415 4.01093 Alpha virt. eigenvalues -- 4.02434 4.09776 4.11156 4.13329 4.13351 Alpha virt. eigenvalues -- 4.14429 4.18291 4.19534 4.20273 4.22578 Alpha virt. eigenvalues -- 4.22719 4.23277 4.24604 4.27793 4.29640 Alpha virt. eigenvalues -- 4.34327 4.35748 4.36653 4.36886 4.39171 Alpha virt. eigenvalues -- 4.39629 4.40686 4.43474 4.45998 4.48615 Alpha virt. eigenvalues -- 4.53434 4.54633 4.56038 4.57084 4.58334 Alpha virt. eigenvalues -- 4.92170 4.92962 4.93178 5.04029 5.09566 Alpha virt. eigenvalues -- 5.14076 5.16075 5.17795 5.24419 5.36282 Alpha virt. eigenvalues -- 5.40023 5.49365 5.50264 5.57917 5.62103 Alpha virt. eigenvalues -- 5.74453 5.76857 5.78356 6.15261 7.64965 Alpha virt. eigenvalues -- 7.71690 7.82847 9.66527 23.65512 23.66631 Alpha virt. eigenvalues -- 23.69562 23.72871 23.91419 23.91565 23.93404 Alpha virt. eigenvalues -- 23.93897 23.94191 24.01318 24.01683 24.02702 Alpha virt. eigenvalues -- 24.03053 24.03482 24.03774 24.04969 24.05765 Alpha virt. eigenvalues -- 24.05842 24.06311 24.07777 24.08011 24.08348 Alpha virt. eigenvalues -- 24.08740 24.09327 24.09620 24.10250 24.12075 Alpha virt. eigenvalues -- 24.13574 24.14991 24.15486 24.17424 24.19739 Alpha virt. eigenvalues -- 24.22966 24.23241 24.23594 24.32090 24.32686 Alpha virt. eigenvalues -- 24.32971 25.66971 25.74936 25.76901 31.04964 Alpha virt. eigenvalues -- 31.09764 31.13983 35.73961 35.76562 49.93140 Alpha virt. eigenvalues -- 50.13187 50.16060 134.43661 215.68812 713.81978 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Mn 1.502657 2 Cl -0.973110 3 O -0.588855 4 O -0.586053 5 N -0.585938 6 N -0.605478 7 C 0.307745 8 C -0.059035 9 C -0.086607 10 H 0.135658 11 C -0.136699 12 C -0.062707 13 H 0.129514 14 C -0.212614 15 C 0.271764 16 H 0.160108 17 C 0.028593 18 H 0.196478 19 C -0.251330 20 H 0.151153 21 H 0.147123 22 C -0.237279 23 H 0.133199 24 H 0.141008 25 C -0.236303 26 H 0.141681 27 H 0.132883 28 C -0.271279 29 H 0.155111 30 H 0.150634 31 C -0.028454 32 H 0.182906 33 C 0.304726 34 H 0.168259 35 C -0.182891 36 C -0.068461 37 H 0.129992 38 C -0.121329 39 C -0.090252 40 H 0.137332 41 C -0.036093 42 C 0.285404 43 O -0.440751 44 H 0.124734 45 H 0.125264 46 C 0.004760 47 C -0.165056 48 H 0.180002 49 H 0.186933 50 C -0.258677 51 H 0.133542 52 H 0.151430 53 H 0.147287 54 C -0.067175 55 C -0.123104 56 C -0.084661 57 C -0.123071 58 H 0.159355 59 C -0.107771 60 H 0.145387 61 C -0.089519 62 H 0.143924 63 H 0.136947 64 H 0.141854 65 C -0.243225 66 C -0.242561 67 C -0.298936 68 H 0.126675 69 H 0.137606 70 H 0.125689 71 C -0.289422 72 H 0.148716 73 H 0.115506 74 H 0.113156 75 C -0.300140 76 H 0.116228 77 H 0.149804 78 H 0.117116 79 C -0.279748 80 H 0.137547 81 H 0.115609 82 H 0.118938 83 C -0.317933 84 H 0.126711 85 H 0.129568 86 H 0.130101 87 C -0.314245 88 H 0.128943 89 H 0.126012 90 H 0.127490 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.502657 2 Cl -0.973110 3 O -0.588855 4 O -0.586053 5 N -0.585938 6 N -0.605478 7 C 0.307745 8 C -0.059035 9 C 0.049051 11 C -0.011435 12 C 0.066807 14 C -0.212614 15 C 0.431872 17 C 0.225071 19 C 0.046946 22 C 0.036928 25 C 0.038260 28 C 0.034466 31 C 0.154452 33 C 0.472985 35 C -0.182891 36 C 0.061531 38 C 0.003406 39 C 0.047080 41 C -0.036093 42 C 0.285404 43 O -0.440751 46 C 0.184761 47 C 0.021877 50 C 0.173582 54 C -0.067175 55 C 0.036251 56 C 0.060726 57 C 0.020854 59 C 0.029176 61 C 0.052336 65 C -0.243225 66 C -0.242561 67 C 0.091034 71 C 0.087955 75 C 0.083008 79 C 0.092346 83 C 0.068446 87 C 0.068200 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mn 1.426701 2 Cl -1.023039 3 O -1.646383 4 O -0.739129 5 N -0.957605 6 N -0.905973 7 C 1.020542 8 C -0.229766 9 C 0.094049 10 H 0.066462 11 C -0.347808 12 C 0.214938 13 H 0.045891 14 C -0.632659 15 C 0.988404 16 H -0.001067 17 C 0.326671 18 H -0.031577 19 C 0.050622 20 H -0.035901 21 H -0.036876 22 C 0.136094 23 H -0.043209 24 H -0.056300 25 C 0.142868 26 H -0.055041 27 H -0.042428 28 C 0.041288 29 H -0.025279 30 H -0.031324 31 C 0.401693 32 H -0.069054 33 C 0.992041 34 H 0.064852 35 C -0.643510 36 C 0.188454 37 H 0.064799 38 C -0.309861 39 C 0.139819 40 H 0.071261 41 C -0.185528 42 C 0.684028 43 O 0.668275 44 H 0.038713 45 H 0.029106 46 C 0.874533 47 C -1.052445 48 H 0.204655 49 H 0.041058 50 C 0.166300 51 H 0.025984 52 H 0.014595 53 H 0.004116 54 C -0.551632 55 C 0.038119 56 C 0.098415 57 C -0.260168 58 H 0.091651 59 C -0.076624 60 H 0.076807 61 C 0.062288 62 H 0.053689 63 H 0.048253 64 H 0.050783 65 C 0.212575 66 C 0.206989 67 C -0.007555 68 H -0.032377 69 H 0.004800 70 H -0.016098 71 C -0.013085 72 H 0.066845 73 H -0.032576 74 H -0.030436 75 C 0.006051 76 H -0.036082 77 H 0.033139 78 H -0.032514 79 C 0.009325 80 H 0.033242 81 H -0.039449 82 H -0.035942 83 C 0.053717 84 H -0.027863 85 H -0.025104 86 H -0.024494 87 C 0.051325 88 H -0.022517 89 H -0.031062 90 H -0.029488 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mn 1.426701 2 Cl -1.023039 3 O -1.646383 4 O -0.739129 5 N -0.957605 6 N -0.905973 7 C 1.020542 8 C -0.229766 9 C 0.160510 10 H 0.000000 11 C -0.318702 12 C 0.260830 13 H 0.000000 14 C -0.632659 15 C 0.987337 16 H 0.000000 17 C 0.295094 18 H 0.000000 19 C -0.022154 20 H 0.000000 21 H 0.000000 22 C 0.036585 23 H 0.000000 24 H 0.000000 25 C 0.045400 26 H 0.000000 27 H 0.000000 28 C -0.015315 29 H 0.000000 30 H 0.000000 31 C 0.332639 32 H 0.000000 33 C 1.056893 34 H 0.000000 35 C -0.643510 36 C 0.253253 37 H 0.000000 38 C -0.271148 39 C 0.211080 40 H 0.000000 41 C -0.185528 42 C 0.684028 43 O 0.668275 44 H 0.000000 45 H 0.000000 46 C 1.079188 47 C -1.011387 48 H 0.000000 49 H 0.000000 50 C 0.210995 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.551632 55 C 0.129771 56 C 0.175222 57 C -0.206479 58 H 0.000000 59 C -0.028372 60 H 0.000000 61 C 0.113071 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 C 0.212575 66 C 0.206989 67 C -0.051229 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 C -0.009252 72 H 0.000000 73 H 0.000000 74 H 0.000000 75 C -0.029405 76 H 0.000000 77 H 0.000000 78 H 0.000000 79 C -0.032824 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 C -0.023744 84 H 0.000000 85 H 0.000000 86 H 0.000000 87 C -0.031743 88 H 0.000000 89 H 0.000000 90 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21757.5451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0935 Y= 3.9436 Z= 18.5966 Tot= 21.0732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -224.3012 YY= -225.9605 ZZ= -332.5251 XY= 1.3777 XZ= 15.5376 YZ= 8.6582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.6278 YY= 34.9684 ZZ= -71.5962 XY= 1.3777 XZ= 15.5376 YZ= 8.6582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.4885 YYY= 146.5211 ZZZ= 299.2831 XYY= -22.5410 XXY= 39.5348 XXZ= 30.5964 XZZ= -41.9476 YZZ= -37.1168 YYZ= 2.0200 XYZ= 1.6730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12138.2152 YYYY= -10344.3555 ZZZZ= -5714.3022 XXXY= 139.7346 XXXZ= 262.0850 YYYX= 110.5330 YYYZ= -15.9056 ZZZX= 207.5239 ZZZY= 189.6056 XXYY= -3796.7819 XXZZ= -3207.4762 YYZZ= -2716.9389 XXYZ= 77.4789 YYXZ= 49.4442 ZZXY= -49.1494 N-N= 7.069391841951D+03 E-N=-2.209388165787D+04 KE= 3.374745159329D+03 Exact polarizability: 980.473 75.303 760.276 -5.340 -6.952 576.425 Approx polarizability: 672.776 37.286 598.614 22.874 -5.702 482.897 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. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -569.8244 -3.7306 -1.7957 0.0020 0.0022 0.0034 Low frequencies --- 7.9372 18.4045 26.7599 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -569.8244 18.0179 26.6820 Red. masses -- 8.1400 5.0949 4.8817 Frc consts -- 1.5572 0.0010 0.0020 IR Inten -- 3096.0354 2.6565 1.6236 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.02 -0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.02 2 17 0.00 0.00 0.00 -0.05 -0.08 -0.03 -0.03 -0.07 -0.02 3 8 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 4 8 -0.06 -0.07 0.09 -0.01 0.02 -0.02 0.01 -0.01 -0.04 5 7 0.00 0.03 0.07 0.01 0.01 -0.04 -0.02 -0.01 0.00 6 7 -0.01 0.01 0.01 0.00 0.03 0.00 -0.01 -0.02 -0.02 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 0.03 8 6 0.01 0.00 0.00 -0.02 0.00 0.06 -0.01 0.02 0.04 9 6 0.01 0.00 0.00 -0.03 0.00 0.09 -0.04 0.02 0.11 10 1 0.01 0.00 0.00 -0.04 -0.01 0.12 -0.03 0.02 0.12 11 6 0.01 0.00 0.00 -0.02 0.00 0.07 -0.06 0.02 0.16 12 6 0.00 -0.01 0.00 -0.01 0.00 0.03 -0.06 0.01 0.14 13 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.01 0.17 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.08 15 6 0.00 0.03 0.00 0.01 0.01 -0.03 -0.03 0.01 0.05 16 1 0.05 0.00 -0.08 0.02 0.00 -0.03 -0.03 0.01 0.08 17 6 0.01 0.00 0.02 0.02 0.01 -0.05 -0.02 -0.02 -0.02 18 1 0.03 -0.01 0.02 0.00 -0.01 -0.04 -0.01 -0.03 -0.02 19 6 0.00 0.01 0.00 0.04 0.01 -0.09 -0.02 -0.01 -0.04 20 1 0.00 0.01 0.00 0.04 -0.01 -0.11 -0.02 -0.02 -0.04 21 1 0.00 0.01 0.00 0.06 0.04 -0.09 -0.03 0.01 -0.04 22 6 0.00 0.00 0.00 0.04 0.01 -0.09 -0.02 -0.02 -0.07 23 1 0.00 0.00 0.00 0.02 -0.01 -0.09 -0.01 -0.04 -0.06 24 1 -0.01 0.01 -0.01 0.06 0.02 -0.12 -0.02 -0.02 -0.08 25 6 0.00 0.00 0.00 0.04 0.04 -0.05 -0.02 -0.02 -0.07 26 1 0.00 0.01 0.00 0.04 0.04 -0.05 -0.02 -0.03 -0.08 27 1 0.00 0.00 0.00 0.07 0.07 -0.06 -0.03 0.00 -0.07 28 6 0.00 0.01 0.00 0.02 0.04 -0.02 -0.02 -0.02 -0.05 29 1 0.00 0.01 -0.01 0.02 0.06 0.01 -0.02 -0.02 -0.05 30 1 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.04 -0.04 31 6 0.00 0.00 0.00 0.02 0.04 -0.02 -0.02 -0.01 -0.03 32 1 0.00 0.00 0.00 0.04 0.05 -0.02 -0.03 0.00 -0.03 33 6 0.00 0.02 0.00 -0.02 0.04 0.03 -0.02 -0.02 0.00 34 1 -0.02 0.00 -0.02 -0.02 0.05 0.06 -0.02 -0.03 0.02 35 6 0.00 0.00 0.01 -0.03 0.04 0.04 -0.01 -0.02 0.00 36 6 0.00 0.00 0.00 -0.04 0.05 0.07 -0.02 -0.03 0.02 37 1 0.00 0.00 -0.01 -0.05 0.05 0.10 -0.03 -0.04 0.04 38 6 0.00 0.00 0.00 -0.05 0.06 0.04 -0.01 -0.03 0.01 39 6 -0.01 -0.01 -0.01 -0.04 0.05 -0.01 0.01 -0.02 -0.01 40 1 -0.01 -0.01 -0.01 -0.04 0.06 -0.03 0.01 -0.02 -0.02 41 6 -0.01 -0.01 -0.01 -0.02 0.05 -0.04 0.01 -0.02 -0.03 42 6 0.00 -0.02 0.02 -0.02 0.04 -0.01 0.00 -0.02 -0.02 43 8 -0.12 -0.19 0.33 0.01 0.03 -0.02 -0.01 -0.03 -0.02 44 1 -0.01 0.00 0.00 -0.06 0.06 0.06 -0.01 -0.04 0.03 45 1 0.01 0.00 0.00 -0.03 0.00 0.09 -0.08 0.02 0.21 46 6 -0.05 0.05 -0.10 0.09 -0.02 0.01 0.00 -0.03 -0.04 47 6 0.18 0.42 -0.40 0.07 0.02 -0.01 0.04 -0.09 -0.06 48 1 -0.09 -0.16 0.42 0.12 -0.02 0.01 -0.06 -0.02 -0.08 49 1 0.05 0.19 -0.20 0.09 0.06 -0.01 0.02 -0.11 -0.12 50 6 0.01 -0.03 -0.01 0.05 0.03 -0.01 0.12 -0.14 -0.01 51 1 0.01 -0.01 -0.02 0.03 -0.01 0.00 0.14 -0.12 0.05 52 1 -0.10 -0.24 -0.15 0.09 0.05 -0.01 0.14 -0.18 -0.05 53 1 0.02 -0.04 0.17 0.02 0.07 -0.03 0.14 -0.16 -0.02 54 6 0.03 0.00 -0.03 0.07 -0.07 0.03 0.02 0.04 0.02 55 6 0.01 0.02 -0.01 0.02 -0.08 0.01 0.08 0.05 0.08 56 6 0.00 -0.02 -0.02 0.09 -0.11 0.06 -0.04 0.10 0.01 57 6 0.02 0.01 0.01 0.00 -0.13 0.03 0.10 0.12 0.12 58 1 0.01 0.02 -0.01 0.00 -0.05 -0.01 0.12 0.01 0.08 59 6 0.01 -0.02 0.00 0.07 -0.15 0.07 -0.02 0.17 0.06 60 1 0.00 -0.02 -0.01 0.13 -0.10 0.07 -0.09 0.09 -0.03 61 6 0.02 -0.01 0.01 0.03 -0.16 0.06 0.04 0.18 0.12 62 1 0.00 0.00 0.01 -0.03 -0.13 0.01 0.15 0.13 0.16 63 1 0.00 -0.01 0.01 0.09 -0.18 0.09 -0.07 0.21 0.06 64 1 0.02 -0.01 0.01 0.02 -0.20 0.07 0.05 0.24 0.16 65 6 0.00 0.00 0.00 -0.02 0.04 -0.09 0.03 0.00 -0.05 66 6 0.00 0.00 0.00 -0.03 0.00 0.09 0.01 0.02 -0.01 67 6 0.00 0.00 0.00 -0.02 -0.01 -0.10 0.03 -0.02 -0.06 68 1 0.00 0.01 0.01 -0.02 -0.02 -0.13 0.05 -0.01 -0.07 69 1 0.00 0.01 -0.01 -0.01 -0.03 -0.07 0.01 -0.02 -0.04 70 1 0.00 -0.01 0.00 -0.02 -0.03 -0.11 0.03 -0.05 -0.06 71 6 0.00 0.00 0.00 -0.02 0.07 -0.07 0.02 0.02 -0.05 72 1 -0.01 0.00 0.01 -0.02 0.06 -0.03 0.01 0.02 -0.04 73 1 0.00 0.00 0.00 -0.02 0.07 -0.11 0.03 0.03 -0.07 74 1 0.00 0.00 0.00 -0.03 0.12 -0.07 0.01 0.03 -0.05 75 6 0.00 0.00 0.00 -0.06 0.02 0.06 0.00 -0.02 -0.04 76 1 0.00 0.00 0.00 -0.09 0.04 0.07 -0.01 -0.04 -0.03 77 1 0.01 0.01 -0.01 -0.05 0.02 0.02 0.00 -0.02 -0.04 78 1 0.00 0.00 0.00 -0.06 0.02 0.08 0.02 -0.01 -0.07 79 6 0.00 0.00 0.00 0.01 -0.03 0.09 0.03 0.06 -0.01 80 1 0.00 0.00 0.01 0.02 -0.03 0.05 0.03 0.05 -0.01 81 1 0.00 0.00 0.00 0.03 -0.05 0.10 0.03 0.09 0.00 82 1 0.00 0.00 0.00 0.00 -0.03 0.10 0.05 0.06 -0.04 83 6 0.00 0.00 0.00 -0.02 0.07 -0.14 0.04 0.00 -0.07 84 1 0.00 0.00 0.00 -0.01 0.04 -0.15 0.05 -0.02 -0.08 85 1 0.00 0.00 0.00 -0.03 0.11 -0.14 0.03 0.02 -0.07 86 1 0.00 0.00 0.00 -0.02 0.07 -0.18 0.05 0.01 -0.09 87 6 0.00 0.00 0.00 -0.05 -0.01 0.14 0.01 0.02 -0.01 88 1 0.00 0.00 0.00 -0.05 -0.01 0.15 0.03 0.03 -0.05 89 1 0.00 0.00 0.00 -0.03 -0.03 0.16 0.02 0.06 0.02 90 1 0.00 0.00 0.00 -0.08 0.01 0.14 -0.01 -0.01 0.00 4 5 6 A A A Frequencies -- 28.4661 31.9190 47.8995 Red. masses -- 4.5621 10.2605 8.7358 Frc consts -- 0.0022 0.0062 0.0118 IR Inten -- 3.6522 16.9642 15.0585 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 0.03 2 17 0.00 0.13 -0.02 0.08 0.42 0.00 0.34 -0.05 0.11 3 8 0.01 -0.01 -0.04 -0.01 -0.01 -0.02 -0.02 -0.01 0.10 4 8 0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.03 0.01 0.00 5 7 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 6 7 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 -0.02 0.01 0.00 7 6 0.00 0.00 -0.04 -0.02 -0.02 0.02 -0.01 0.00 0.02 8 6 -0.01 0.00 0.02 -0.02 -0.03 0.02 0.02 0.01 -0.03 9 6 0.00 0.02 -0.02 -0.04 -0.04 0.07 0.04 0.03 -0.13 10 1 -0.01 0.02 0.02 -0.04 -0.04 0.08 0.06 0.04 -0.17 11 6 0.02 0.03 -0.11 -0.05 -0.04 0.13 0.05 0.03 -0.18 12 6 0.02 0.02 -0.14 -0.04 -0.04 0.12 0.03 0.02 -0.13 13 1 0.03 0.02 -0.19 -0.04 -0.04 0.16 0.03 0.02 -0.17 14 6 0.01 0.00 -0.10 -0.02 -0.02 0.06 0.00 0.01 -0.03 15 6 0.00 -0.01 -0.09 -0.01 -0.02 0.04 -0.02 0.00 -0.01 16 1 -0.01 -0.01 -0.12 0.00 -0.02 0.06 -0.02 0.00 -0.03 17 6 -0.03 -0.01 0.00 0.01 -0.03 -0.05 -0.01 0.00 0.00 18 1 -0.05 0.01 0.00 0.04 -0.08 -0.04 0.01 -0.02 0.00 19 6 -0.03 -0.01 0.02 0.01 -0.02 -0.10 -0.01 0.00 -0.03 20 1 -0.04 0.01 0.00 0.03 -0.05 -0.09 0.00 -0.01 -0.01 21 1 -0.01 -0.03 0.02 -0.02 0.03 -0.11 -0.05 0.03 -0.03 22 6 -0.05 -0.01 0.06 0.04 -0.04 -0.18 0.01 -0.01 -0.09 23 1 -0.08 0.02 0.06 0.07 -0.10 -0.17 0.04 -0.05 -0.09 24 1 -0.05 -0.01 0.08 0.03 -0.03 -0.23 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0.02 0.07 0.04 0.02 -0.07 0.05 -0.07 0.00 0.13 62 1 0.06 0.05 0.08 0.00 -0.05 -0.01 -0.04 -0.01 0.11 63 1 -0.02 0.09 0.00 0.04 -0.08 0.09 -0.10 0.00 0.13 64 1 0.03 0.10 0.06 0.02 -0.09 0.05 -0.07 0.01 0.17 65 6 0.00 -0.02 -0.03 -0.03 -0.03 0.04 0.00 0.03 -0.07 66 6 -0.02 -0.01 0.13 -0.02 -0.02 -0.03 0.02 0.01 0.00 67 6 -0.01 -0.03 -0.02 -0.01 -0.02 0.03 0.02 -0.01 -0.08 68 1 -0.01 -0.03 -0.02 -0.02 -0.03 0.03 0.05 0.01 -0.12 69 1 -0.01 -0.03 -0.02 0.00 -0.03 0.02 0.01 -0.01 -0.06 70 1 -0.01 -0.03 -0.03 -0.01 -0.01 0.05 0.04 -0.05 -0.08 71 6 0.01 -0.01 -0.01 -0.03 -0.05 0.02 -0.02 0.08 -0.07 72 1 0.01 -0.02 0.00 -0.02 -0.05 0.00 -0.02 0.07 -0.02 73 1 0.01 -0.02 -0.01 -0.04 -0.05 0.02 -0.01 0.09 -0.12 74 1 0.02 -0.01 -0.01 -0.04 -0.06 0.02 -0.04 0.13 -0.06 75 6 -0.06 0.06 0.14 -0.02 -0.04 -0.05 0.04 0.00 0.03 76 1 -0.09 0.15 0.13 -0.02 -0.08 -0.04 0.06 0.03 0.03 77 1 -0.04 0.05 0.06 -0.02 -0.03 -0.03 0.03 -0.02 0.04 78 1 -0.06 0.05 0.22 -0.03 -0.04 -0.08 0.06 0.00 0.05 79 6 0.02 -0.12 0.14 -0.02 0.02 -0.04 -0.02 0.00 0.01 80 1 0.04 -0.12 0.08 -0.03 0.02 -0.02 -0.02 0.00 0.02 81 1 0.04 -0.17 0.15 -0.02 0.04 -0.03 -0.03 -0.01 -0.01 82 1 0.00 -0.13 0.21 -0.02 0.02 -0.07 -0.03 -0.01 0.02 83 6 0.01 -0.01 -0.04 -0.04 -0.04 0.05 0.01 0.05 -0.11 84 1 0.01 -0.02 -0.05 -0.04 -0.03 0.07 0.03 0.01 -0.11 85 1 0.01 -0.01 -0.04 -0.06 -0.04 0.06 -0.01 0.08 -0.10 86 1 0.01 -0.01 -0.04 -0.04 -0.04 0.05 0.03 0.06 -0.15 87 6 -0.05 0.00 0.23 -0.02 -0.03 -0.06 0.03 0.02 -0.02 88 1 -0.06 -0.01 0.31 -0.01 -0.02 -0.10 0.03 0.02 0.01 89 1 -0.03 -0.07 0.23 -0.02 0.00 -0.04 0.01 0.01 -0.06 90 1 -0.07 0.08 0.23 -0.02 -0.07 -0.05 0.07 0.05 -0.03 7 8 9 A A A Frequencies -- 50.7771 64.9109 67.3929 Red. masses -- 6.1061 5.1199 4.2478 Frc consts -- 0.0093 0.0127 0.0114 IR Inten -- 8.2474 4.4083 1.0503 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.01 -0.08 -0.03 0.01 0.05 -0.02 -0.02 0.00 2 17 0.21 -0.06 -0.04 0.02 -0.03 0.07 0.06 0.01 0.02 3 8 0.00 0.01 -0.05 -0.04 0.01 0.04 -0.03 -0.04 0.00 4 8 0.01 0.00 -0.08 -0.03 0.00 0.03 -0.03 -0.02 0.05 5 7 -0.02 0.02 -0.03 -0.04 0.01 0.05 -0.02 -0.03 -0.04 6 7 -0.01 0.00 -0.07 -0.03 0.01 0.04 -0.03 -0.03 0.02 7 6 -0.02 0.01 -0.01 -0.04 0.01 0.01 -0.03 -0.04 -0.01 8 6 -0.03 0.01 0.01 -0.03 0.01 -0.01 -0.03 -0.04 0.00 9 6 -0.04 0.01 0.06 -0.02 0.00 -0.06 -0.04 -0.04 0.02 10 1 -0.05 0.00 0.08 -0.01 0.00 -0.08 -0.04 -0.04 0.04 11 6 -0.05 0.00 0.09 -0.01 0.00 -0.07 -0.04 -0.04 0.02 12 6 -0.04 0.01 0.07 -0.01 0.01 -0.03 -0.03 -0.04 -0.01 13 1 -0.05 0.01 0.09 -0.01 0.01 -0.04 -0.03 -0.04 -0.03 14 6 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.02 -0.04 -0.03 15 6 -0.02 0.02 0.01 -0.03 0.01 0.03 -0.02 -0.04 -0.05 16 1 -0.02 0.03 0.05 -0.03 0.01 0.01 -0.01 -0.04 -0.06 17 6 -0.02 0.04 0.01 -0.03 0.00 0.02 -0.03 -0.03 -0.02 18 1 -0.01 0.11 0.00 -0.02 -0.03 0.02 -0.06 -0.04 -0.02 19 6 -0.05 0.02 0.12 -0.04 0.01 -0.02 -0.02 -0.03 -0.04 20 1 -0.05 0.07 0.14 -0.03 0.00 -0.01 -0.04 -0.04 -0.08 21 1 -0.05 -0.06 0.13 -0.07 0.05 -0.03 0.03 -0.03 -0.04 22 6 -0.06 0.05 0.19 -0.03 -0.01 -0.09 -0.04 -0.03 0.01 23 1 -0.05 0.15 0.18 0.00 -0.06 -0.09 -0.09 -0.03 0.01 24 1 -0.07 0.04 0.27 -0.03 0.00 -0.13 -0.03 -0.03 0.00 25 6 -0.05 0.00 0.14 -0.04 0.01 -0.10 -0.02 -0.03 0.07 26 1 -0.06 0.02 0.18 -0.03 -0.01 -0.14 -0.04 -0.02 0.11 27 1 -0.07 -0.09 0.16 -0.06 0.06 -0.11 0.03 -0.04 0.07 28 6 -0.03 0.01 0.03 -0.03 -0.01 -0.04 -0.04 -0.02 0.07 29 1 -0.03 -0.03 0.00 -0.04 0.01 -0.04 -0.02 -0.03 0.11 30 1 -0.02 0.09 0.02 -0.01 -0.05 -0.03 -0.08 -0.02 0.07 31 6 -0.02 -0.01 -0.02 -0.04 0.02 0.01 -0.02 -0.03 0.02 32 1 -0.02 -0.06 -0.01 -0.06 0.04 0.01 0.02 -0.03 0.02 33 6 -0.01 0.00 -0.06 -0.01 0.01 0.01 -0.04 -0.03 0.05 34 1 -0.01 0.00 -0.05 -0.01 0.01 -0.02 -0.04 -0.03 0.07 35 6 -0.01 0.00 -0.05 0.00 0.01 -0.02 -0.02 -0.03 0.03 36 6 -0.03 -0.01 0.00 0.02 0.03 -0.09 -0.01 -0.03 0.00 37 1 -0.03 0.00 -0.01 0.04 0.04 -0.11 -0.02 -0.04 0.01 38 6 -0.05 -0.01 0.05 0.03 0.04 -0.13 0.03 -0.03 -0.07 39 6 -0.06 -0.02 0.06 0.01 0.03 -0.09 0.05 -0.02 -0.09 40 1 -0.09 -0.02 0.11 0.01 0.03 -0.11 0.08 -0.01 -0.15 41 6 -0.04 -0.02 0.02 -0.02 0.01 -0.02 0.03 -0.01 -0.05 42 6 -0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.01 -0.02 0.02 43 8 -0.01 0.03 -0.08 -0.01 0.00 0.06 0.01 0.04 0.00 44 1 -0.07 -0.01 0.09 0.05 0.05 -0.19 0.05 -0.04 -0.10 45 1 -0.07 0.00 0.14 0.01 0.00 -0.11 -0.04 -0.04 0.04 46 6 0.07 0.02 0.00 0.09 -0.04 0.07 0.02 0.09 0.10 47 6 0.08 0.05 -0.03 0.09 -0.04 0.06 0.01 0.13 0.08 48 1 0.08 0.03 0.00 0.09 -0.04 0.06 0.04 0.07 0.15 49 1 0.08 0.06 -0.05 0.10 -0.02 0.02 0.02 0.13 0.13 50 6 0.10 0.08 -0.06 0.12 -0.06 0.08 -0.01 0.21 0.02 51 1 0.09 0.05 -0.03 0.09 -0.12 0.15 -0.03 0.17 0.01 52 1 0.16 0.11 -0.04 0.21 -0.07 0.06 0.04 0.28 0.06 53 1 0.08 0.10 -0.11 0.07 -0.02 0.04 -0.04 0.25 -0.05 54 6 0.07 0.01 0.00 0.10 -0.03 0.04 0.02 0.07 0.05 55 6 0.05 0.01 -0.01 0.11 -0.03 0.08 0.00 0.07 0.02 56 6 0.08 -0.01 0.02 0.11 -0.01 -0.07 0.04 0.05 0.06 57 6 0.05 -0.01 -0.01 0.13 0.00 -0.01 0.00 0.05 -0.01 58 1 0.04 0.02 -0.01 0.10 -0.04 0.17 -0.01 0.09 0.01 59 6 0.07 -0.02 0.01 0.14 0.02 -0.17 0.04 0.03 0.03 60 1 0.09 0.00 0.03 0.11 -0.01 -0.09 0.05 0.06 0.09 61 6 0.06 -0.03 -0.01 0.15 0.02 -0.14 0.02 0.03 -0.01 62 1 0.03 -0.01 -0.03 0.14 0.00 0.02 -0.01 0.05 -0.04 63 1 0.08 -0.04 0.02 0.15 0.04 -0.27 0.05 0.02 0.03 64 1 0.06 -0.04 -0.01 0.17 0.04 -0.22 0.02 0.01 -0.03 65 6 -0.06 -0.04 0.03 -0.04 -0.01 0.02 0.05 0.02 -0.05 66 6 -0.03 0.01 -0.01 -0.05 0.01 -0.01 -0.01 -0.04 -0.02 67 6 -0.04 0.01 0.04 -0.07 -0.01 0.03 -0.02 -0.02 -0.04 68 1 -0.06 -0.01 0.05 -0.11 -0.04 0.05 -0.01 -0.01 -0.03 69 1 -0.01 0.01 -0.01 -0.04 -0.02 0.02 -0.08 -0.02 0.02 70 1 -0.04 0.05 0.06 -0.09 0.04 0.02 -0.05 -0.06 -0.10 71 6 -0.07 -0.09 0.00 -0.02 -0.04 0.04 0.08 0.09 0.02 72 1 -0.04 -0.09 -0.04 -0.02 -0.03 0.04 0.03 0.09 0.07 73 1 -0.08 -0.11 0.01 -0.03 -0.04 0.08 0.09 0.11 0.04 74 1 -0.08 -0.13 0.00 0.01 -0.05 0.03 0.12 0.11 0.02 75 6 -0.04 0.02 -0.01 -0.04 0.01 0.01 -0.02 -0.07 -0.06 76 1 -0.04 0.02 -0.01 -0.03 0.02 0.01 -0.04 -0.11 -0.05 77 1 -0.03 0.02 -0.02 -0.04 0.01 0.02 -0.02 -0.06 -0.05 78 1 -0.04 0.02 -0.01 -0.05 0.01 0.02 -0.02 -0.06 -0.10 79 6 -0.03 0.02 -0.01 -0.07 0.01 0.00 0.03 0.00 -0.04 80 1 -0.04 0.01 0.00 -0.07 0.02 0.01 0.03 0.00 -0.04 81 1 -0.04 0.02 -0.01 -0.07 0.00 -0.01 0.04 0.02 0.00 82 1 -0.03 0.01 0.00 -0.08 0.01 0.00 0.05 0.00 -0.07 83 6 -0.11 -0.05 0.09 -0.05 -0.01 0.02 0.12 0.04 -0.14 84 1 -0.10 -0.01 0.13 -0.07 0.01 0.00 0.11 -0.02 -0.20 85 1 -0.13 -0.08 0.10 -0.02 -0.02 0.01 0.16 0.08 -0.15 86 1 -0.12 -0.07 0.10 -0.06 -0.02 0.06 0.14 0.06 -0.14 87 6 -0.03 0.01 -0.01 -0.05 0.00 -0.02 -0.02 -0.04 -0.02 88 1 -0.03 0.01 -0.03 -0.06 0.00 -0.01 -0.01 -0.04 -0.04 89 1 -0.03 0.02 0.00 -0.06 -0.01 -0.04 -0.01 -0.02 0.01 90 1 -0.04 -0.01 0.00 -0.03 0.00 -0.03 -0.04 -0.06 -0.01 10 11 12 A A A Frequencies -- 73.3284 77.9540 89.1218 Red. masses -- 3.6402 3.9051 4.1636 Frc consts -- 0.0115 0.0140 0.0195 IR Inten -- 1.1708 1.8186 1.7113 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.01 0.01 -0.03 0.00 0.01 0.03 0.02 2 17 -0.05 0.01 0.01 0.02 0.01 0.02 0.06 -0.02 -0.03 3 8 -0.01 0.00 0.02 0.02 -0.02 0.01 -0.01 0.04 -0.08 4 8 0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 0.03 0.05 5 7 -0.01 0.01 0.05 0.00 -0.03 -0.03 0.01 0.03 -0.02 6 7 0.00 -0.01 -0.04 -0.01 -0.01 0.05 0.01 0.02 0.02 7 6 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.02 -0.05 8 6 0.00 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.00 -0.01 9 6 0.01 -0.02 -0.04 0.01 0.04 0.03 -0.05 -0.03 0.03 10 1 0.01 -0.02 -0.06 0.02 0.06 0.04 -0.08 -0.06 0.07 11 6 0.02 -0.02 -0.05 -0.01 0.05 0.04 -0.03 -0.04 0.03 12 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.01 -0.01 -0.02 13 1 0.02 -0.02 -0.01 -0.04 0.03 0.01 0.03 -0.01 -0.02 14 6 0.00 -0.01 0.02 -0.01 0.01 0.00 0.01 0.02 -0.05 15 6 0.00 0.00 0.05 -0.01 -0.01 -0.02 0.02 0.03 -0.06 16 1 0.00 0.00 0.06 -0.02 -0.01 -0.04 0.03 0.02 -0.10 17 6 0.01 0.02 0.05 -0.02 -0.04 -0.04 0.00 0.02 -0.02 18 1 0.07 0.09 0.04 -0.07 -0.10 -0.03 -0.03 0.00 -0.02 19 6 -0.03 0.01 0.16 0.02 -0.03 -0.14 0.00 0.03 -0.06 20 1 0.00 0.05 0.27 -0.02 -0.06 -0.24 -0.02 0.02 -0.11 21 1 -0.14 -0.05 0.17 0.13 0.02 -0.15 0.04 0.05 -0.07 22 6 0.02 0.03 0.09 -0.03 -0.05 -0.07 -0.03 0.01 -0.03 23 1 0.14 0.09 0.09 -0.14 -0.10 -0.07 -0.08 -0.01 -0.03 24 1 -0.03 0.02 0.17 0.01 -0.04 -0.14 -0.02 0.02 -0.06 25 6 -0.03 -0.01 -0.08 0.02 -0.01 0.09 0.00 0.02 0.04 26 1 0.01 -0.02 -0.16 -0.02 -0.01 0.17 -0.03 0.01 0.07 27 1 -0.17 -0.04 -0.09 0.15 0.01 0.10 0.05 0.03 0.04 28 6 0.02 -0.01 -0.14 -0.03 -0.01 0.14 -0.01 0.01 0.06 29 1 -0.02 -0.03 -0.25 0.01 0.01 0.23 0.00 0.01 0.10 30 1 0.13 0.00 -0.15 -0.13 -0.02 0.15 -0.06 0.01 0.06 31 6 -0.02 0.00 -0.05 0.01 -0.02 0.06 0.01 0.02 0.02 32 1 -0.10 0.00 -0.05 0.09 -0.02 0.06 0.04 0.02 0.02 33 6 0.00 -0.02 -0.02 -0.02 0.00 0.05 0.02 0.01 0.02 34 1 0.00 -0.02 -0.04 -0.02 0.01 0.07 0.01 0.01 0.01 35 6 -0.01 -0.02 0.02 -0.03 0.00 0.04 0.02 0.01 0.03 36 6 -0.03 -0.04 0.09 -0.05 0.01 0.08 0.02 -0.01 0.05 37 1 -0.04 -0.05 0.10 -0.04 0.02 0.10 0.01 -0.02 0.04 38 6 -0.05 -0.05 0.15 -0.07 0.01 0.11 0.02 -0.02 0.10 39 6 -0.03 -0.04 0.11 -0.07 0.00 0.08 0.02 -0.01 0.11 40 1 -0.03 -0.04 0.14 -0.09 0.00 0.10 0.02 -0.02 0.14 41 6 0.00 -0.02 0.03 -0.05 0.00 0.03 0.03 0.01 0.07 42 6 0.00 -0.01 0.02 -0.03 0.00 0.02 0.03 0.01 0.04 43 8 -0.03 0.01 0.01 0.02 -0.03 0.01 0.06 -0.02 0.03 44 1 -0.07 -0.06 0.21 -0.09 0.02 0.15 0.01 -0.04 0.13 45 1 0.03 -0.02 -0.08 -0.02 0.06 0.06 -0.03 -0.06 0.06 46 6 0.02 0.00 0.03 -0.01 -0.02 0.01 -0.01 -0.04 -0.06 47 6 0.01 0.02 0.02 -0.01 -0.02 0.00 -0.01 -0.07 -0.04 48 1 0.02 -0.01 0.04 -0.02 -0.02 0.02 -0.03 -0.04 -0.06 49 1 0.02 0.03 0.03 -0.01 -0.03 0.02 -0.01 -0.09 -0.05 50 6 -0.01 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.12 0.00 51 1 -0.03 0.01 0.00 0.00 0.01 -0.02 0.02 -0.06 -0.03 52 1 0.01 0.05 0.02 -0.05 -0.01 0.01 -0.11 -0.18 -0.02 53 1 -0.03 0.06 -0.01 0.00 -0.03 0.02 0.05 -0.19 0.09 54 6 0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.04 55 6 0.05 0.02 -0.07 0.02 0.01 -0.06 0.01 -0.03 -0.05 56 6 0.01 0.01 0.03 -0.01 0.01 -0.04 -0.02 -0.02 -0.03 57 6 0.07 0.04 -0.13 0.04 0.03 -0.14 0.02 -0.01 -0.05 58 1 0.06 0.01 -0.07 0.03 0.00 -0.04 0.02 -0.04 -0.05 59 6 0.03 0.03 -0.03 0.01 0.04 -0.11 -0.02 0.00 -0.03 60 1 -0.02 0.00 0.08 -0.03 0.00 0.00 -0.04 -0.03 -0.02 61 6 0.06 0.04 -0.12 0.04 0.04 -0.17 0.00 0.00 -0.05 62 1 0.10 0.04 -0.19 0.07 0.03 -0.17 0.03 -0.01 -0.06 63 1 0.02 0.04 -0.01 0.01 0.05 -0.14 -0.03 0.00 -0.03 64 1 0.07 0.06 -0.17 0.06 0.06 -0.25 0.01 0.02 -0.06 65 6 0.03 0.01 -0.04 -0.04 0.00 -0.03 0.04 0.01 0.06 66 6 -0.01 -0.01 0.01 0.06 0.02 0.01 -0.09 0.01 -0.04 67 6 0.06 -0.05 -0.06 0.04 0.00 -0.05 -0.02 -0.07 0.07 68 1 0.10 -0.01 -0.10 0.07 0.02 -0.09 -0.04 -0.08 0.05 69 1 0.02 -0.04 -0.02 0.04 0.01 -0.06 -0.03 -0.10 0.14 70 1 0.08 -0.11 -0.06 0.08 -0.03 -0.01 -0.05 -0.08 0.01 71 6 0.00 0.07 -0.05 -0.08 0.02 -0.09 0.07 0.06 0.14 72 1 -0.01 0.05 -0.01 -0.05 0.00 -0.08 0.04 0.06 0.16 73 1 0.01 0.08 -0.11 -0.08 0.01 -0.16 0.08 0.07 0.16 74 1 -0.03 0.12 -0.03 -0.14 0.05 -0.07 0.12 0.07 0.13 75 6 -0.02 0.00 0.01 0.08 0.00 0.04 -0.15 0.02 -0.10 76 1 -0.02 0.01 0.01 0.10 0.00 0.03 -0.18 -0.01 -0.09 77 1 -0.02 0.00 0.00 0.07 -0.02 0.05 -0.12 0.06 -0.12 78 1 -0.02 0.00 0.02 0.10 -0.01 0.04 -0.17 0.03 -0.14 79 6 -0.01 -0.02 0.01 0.02 0.01 0.02 -0.01 0.04 -0.06 80 1 0.00 -0.02 0.00 0.00 -0.01 0.04 0.02 0.07 -0.10 81 1 0.00 -0.04 0.01 0.00 0.03 -0.01 0.03 0.04 0.00 82 1 -0.02 -0.02 0.02 0.04 0.00 0.03 -0.02 0.05 -0.09 83 6 0.05 0.02 -0.09 -0.06 0.01 -0.01 0.09 0.04 -0.04 84 1 0.08 -0.04 -0.09 -0.04 0.01 0.02 0.09 -0.02 -0.08 85 1 0.01 0.07 -0.08 -0.11 0.01 0.00 0.10 0.11 -0.03 86 1 0.07 0.05 -0.16 -0.06 0.01 -0.06 0.11 0.06 -0.08 87 6 -0.02 -0.02 0.02 0.09 0.05 -0.02 -0.14 -0.04 0.02 88 1 -0.04 -0.02 0.04 0.11 0.05 -0.03 -0.17 -0.03 0.00 89 1 -0.02 -0.04 0.02 0.07 0.08 -0.03 -0.10 -0.07 0.07 90 1 -0.02 0.00 0.02 0.10 0.04 -0.02 -0.20 -0.06 0.03 13 14 15 A A A Frequencies -- 100.7916 101.6618 106.8829 Red. masses -- 4.4149 3.0598 3.9137 Frc consts -- 0.0264 0.0186 0.0263 IR Inten -- 7.5226 0.8620 8.5220 Atom AN X Y Z X Y Z X Y Z 1 25 0.04 -0.01 0.02 0.00 0.01 0.01 0.02 -0.01 -0.01 2 17 0.02 -0.02 -0.03 0.02 -0.01 0.00 0.01 0.00 -0.08 3 8 0.04 0.06 -0.08 -0.01 0.01 -0.04 0.03 0.01 -0.01 4 8 0.05 -0.04 -0.02 0.01 0.01 0.00 0.03 -0.01 -0.03 5 7 0.01 0.03 0.08 0.00 0.01 0.02 0.01 0.00 0.03 6 7 0.04 -0.02 0.06 0.00 0.00 0.02 0.01 -0.01 0.01 7 6 0.03 0.06 -0.03 -0.01 -0.01 -0.02 0.02 0.01 0.00 8 6 0.01 0.04 -0.04 -0.02 -0.02 -0.02 0.02 0.01 -0.02 9 6 0.03 0.02 -0.05 -0.02 -0.04 0.00 0.03 0.00 -0.04 10 1 0.03 0.01 -0.08 -0.03 -0.05 0.00 0.04 0.00 -0.06 11 6 0.03 0.01 -0.01 -0.01 -0.04 0.01 0.03 0.00 -0.02 12 6 0.03 0.03 0.06 0.00 -0.03 0.01 0.02 0.01 0.03 13 1 0.03 0.03 0.11 0.02 -0.03 0.02 0.02 0.00 0.06 14 6 0.02 0.05 0.05 0.00 -0.01 0.00 0.02 0.01 0.04 15 6 0.01 0.05 0.09 0.00 0.00 0.01 0.01 0.01 0.06 16 1 -0.02 0.07 0.12 0.01 0.00 0.00 0.00 0.02 0.09 17 6 0.00 0.00 0.06 -0.01 0.00 0.02 0.01 -0.01 0.02 18 1 0.00 -0.03 0.06 -0.01 -0.01 0.02 0.01 -0.01 0.03 19 6 -0.04 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 20 1 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 21 1 -0.07 0.07 0.00 -0.02 0.03 -0.01 -0.02 0.02 0.01 22 6 -0.05 -0.05 -0.08 -0.01 -0.01 -0.03 0.00 -0.02 -0.02 23 1 -0.03 -0.12 -0.07 -0.01 -0.04 -0.03 0.01 -0.05 -0.02 24 1 -0.07 -0.02 -0.15 -0.02 0.00 -0.06 -0.01 -0.01 -0.05 25 6 -0.04 -0.04 -0.06 -0.01 0.00 -0.02 0.00 -0.02 -0.03 26 1 -0.05 -0.09 -0.11 -0.01 -0.01 -0.03 0.00 -0.03 -0.05 27 1 -0.05 0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 -0.03 28 6 -0.01 -0.06 0.03 -0.01 -0.01 0.01 0.00 -0.02 0.00 29 1 -0.01 -0.06 0.05 -0.01 0.00 0.03 0.01 -0.02 0.01 30 1 -0.02 -0.12 0.04 -0.02 -0.03 0.02 0.00 -0.04 0.01 31 6 0.00 -0.02 0.06 -0.01 0.00 0.02 0.01 -0.01 0.02 32 1 -0.01 0.00 0.06 -0.01 0.01 0.02 0.00 -0.02 0.02 33 6 0.04 -0.03 0.07 0.00 0.00 0.02 0.01 -0.01 0.02 34 1 0.03 -0.03 0.10 -0.01 -0.01 0.03 0.00 -0.02 0.04 35 6 0.04 -0.02 0.04 0.00 0.00 0.02 0.01 -0.01 0.02 36 6 0.02 0.02 0.03 0.01 -0.01 0.01 -0.01 -0.01 0.06 37 1 0.03 0.04 0.08 0.00 -0.02 0.01 -0.01 -0.01 0.08 38 6 0.01 0.04 -0.03 0.02 -0.02 0.00 -0.03 -0.01 0.10 39 6 0.01 0.02 -0.07 0.03 -0.01 0.01 -0.03 -0.01 0.08 40 1 -0.01 0.04 -0.11 0.04 -0.01 0.00 -0.05 -0.02 0.10 41 6 0.01 -0.02 -0.05 0.02 0.00 0.01 0.00 -0.02 0.01 42 6 0.04 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 43 8 0.08 -0.06 0.03 0.02 -0.01 0.02 0.00 0.00 -0.01 44 1 0.01 0.06 -0.04 0.03 -0.02 -0.01 -0.06 -0.01 0.15 45 1 0.04 0.00 -0.02 -0.01 -0.06 0.02 0.04 0.00 -0.03 46 6 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.02 0.06 0.01 47 6 -0.02 0.02 0.05 0.00 0.02 0.02 -0.02 0.05 0.02 48 1 0.00 0.00 0.06 0.00 0.02 0.01 0.00 0.08 -0.02 49 1 -0.03 0.00 0.13 -0.01 0.01 0.03 -0.02 0.04 0.02 50 6 -0.08 0.08 0.01 0.00 0.02 0.02 0.01 0.06 0.01 51 1 -0.07 0.12 -0.09 0.01 0.03 0.02 -0.01 0.00 0.09 52 1 -0.18 0.11 0.05 0.00 0.02 0.02 0.13 0.08 0.01 53 1 -0.05 0.04 0.04 0.01 0.01 0.02 -0.04 0.12 -0.06 54 6 0.00 0.02 0.00 -0.01 0.01 0.01 -0.02 0.04 0.00 55 6 0.02 0.03 -0.09 -0.03 0.01 0.05 -0.09 0.02 0.17 56 6 -0.02 0.01 0.08 0.01 0.01 -0.04 0.04 0.04 -0.18 57 6 0.02 0.03 -0.08 -0.03 0.00 0.05 -0.11 -0.01 0.18 58 1 0.03 0.03 -0.15 -0.05 0.02 0.09 -0.14 0.04 0.28 59 6 -0.03 0.01 0.11 0.01 0.00 -0.06 0.03 0.01 -0.20 60 1 -0.04 0.00 0.15 0.03 0.02 -0.08 0.10 0.06 -0.31 61 6 -0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.04 -0.02 -0.01 62 1 0.03 0.03 -0.14 -0.05 -0.01 0.09 -0.17 -0.03 0.32 63 1 -0.05 0.00 0.19 0.03 0.00 -0.11 0.09 0.00 -0.36 64 1 -0.01 0.02 0.04 -0.01 -0.02 -0.01 -0.05 -0.04 -0.01 65 6 -0.04 -0.07 -0.06 0.05 0.03 -0.02 -0.01 -0.03 -0.01 66 6 -0.05 0.05 -0.02 -0.05 -0.02 -0.01 0.00 0.01 0.00 67 6 -0.06 -0.07 -0.06 0.20 0.13 -0.04 -0.06 -0.09 -0.01 68 1 -0.09 -0.10 -0.04 0.32 0.23 -0.07 -0.08 -0.11 -0.02 69 1 -0.04 -0.08 -0.06 0.11 0.21 -0.10 -0.05 -0.11 0.03 70 1 -0.08 -0.04 -0.06 0.28 0.03 0.03 -0.08 -0.08 -0.04 71 6 -0.02 -0.13 -0.06 -0.05 0.02 -0.19 0.02 -0.02 0.04 72 1 0.02 -0.14 -0.06 -0.02 0.05 -0.27 0.02 -0.04 0.09 73 1 -0.05 -0.16 -0.04 -0.02 0.05 -0.26 0.00 -0.03 0.04 74 1 0.00 -0.13 -0.06 -0.19 -0.02 -0.16 0.05 0.02 0.04 75 6 -0.08 0.11 -0.01 -0.09 0.02 -0.05 0.00 0.03 0.02 76 1 -0.09 0.16 -0.01 -0.13 0.03 -0.05 0.01 0.05 0.01 77 1 -0.07 0.11 -0.04 -0.06 0.03 -0.10 0.00 0.02 0.01 78 1 -0.09 0.11 0.04 -0.10 0.02 -0.05 0.00 0.03 0.04 79 6 -0.05 0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.01 0.00 80 1 -0.02 0.04 -0.04 0.03 -0.01 -0.05 0.00 0.00 0.00 81 1 -0.03 -0.04 -0.02 0.03 -0.06 0.01 -0.01 -0.02 -0.01 82 1 -0.09 0.01 0.02 -0.02 -0.03 -0.01 -0.02 -0.01 0.02 83 6 -0.10 -0.05 -0.06 0.03 -0.03 0.13 -0.01 0.01 -0.09 84 1 -0.12 -0.01 -0.06 0.06 0.03 0.22 -0.01 -0.03 -0.12 85 1 -0.08 -0.05 -0.06 -0.03 -0.13 0.14 -0.01 0.07 -0.09 86 1 -0.13 -0.09 -0.04 0.03 -0.02 0.15 -0.01 0.00 -0.14 87 6 -0.09 0.01 0.02 -0.09 -0.05 0.05 0.00 0.00 0.00 88 1 -0.13 0.01 0.05 -0.11 -0.05 0.07 -0.02 0.00 0.01 89 1 -0.07 -0.05 0.02 -0.05 -0.09 0.08 0.00 -0.02 -0.01 90 1 -0.09 0.03 0.02 -0.13 -0.03 0.06 0.01 0.01 -0.01 16 17 18 A A A Frequencies -- 114.2160 117.1870 122.8391 Red. masses -- 5.1421 3.8357 2.4844 Frc consts -- 0.0395 0.0310 0.0221 IR Inten -- 13.2508 9.6333 4.1091 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.04 2 17 -0.04 -0.01 0.24 -0.03 0.00 0.14 -0.01 0.00 0.09 3 8 0.02 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 4 8 0.03 -0.01 -0.05 0.03 0.00 -0.02 0.01 0.01 -0.05 5 7 0.01 0.01 -0.03 0.02 0.01 -0.04 0.00 0.00 0.01 6 7 0.02 0.00 0.00 0.02 0.00 -0.04 -0.01 0.00 0.00 7 6 0.02 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.04 -0.02 0.00 0.01 0.01 0.00 -0.04 9 6 -0.01 0.02 0.08 -0.02 -0.02 0.04 0.02 -0.01 -0.07 10 1 -0.03 0.02 0.14 -0.04 -0.04 0.06 0.04 -0.01 -0.13 11 6 -0.01 0.02 0.02 -0.01 -0.02 0.04 0.01 -0.01 -0.03 12 6 0.02 0.02 -0.07 0.02 -0.01 0.00 -0.01 -0.01 0.07 13 1 0.03 0.02 -0.13 0.04 -0.01 -0.01 -0.02 -0.02 0.12 14 6 0.03 0.01 -0.08 0.02 0.01 -0.02 -0.02 0.00 0.07 15 6 0.02 0.00 -0.10 0.02 0.01 -0.05 -0.02 0.01 0.09 16 1 0.03 -0.01 -0.15 0.03 0.01 -0.08 -0.02 0.02 0.16 17 6 0.00 0.01 -0.01 0.01 0.00 -0.05 0.00 0.00 0.01 18 1 0.01 0.03 -0.01 0.01 -0.01 -0.04 -0.01 -0.02 0.01 19 6 -0.02 0.01 0.03 0.01 0.01 -0.06 0.01 0.00 -0.02 20 1 -0.01 0.03 0.06 -0.01 0.01 -0.10 0.01 -0.02 -0.04 21 1 -0.05 -0.01 0.03 0.06 0.00 -0.06 0.03 0.02 -0.03 22 6 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.02 23 1 0.02 0.03 0.01 -0.07 0.02 0.00 -0.02 -0.03 -0.02 24 1 -0.03 0.01 0.04 -0.01 0.00 0.01 0.02 0.00 -0.05 25 6 -0.02 -0.01 -0.04 0.00 -0.01 0.06 0.02 0.01 0.02 26 1 -0.02 -0.03 -0.06 -0.02 0.00 0.11 0.01 0.02 0.03 27 1 -0.06 -0.01 -0.04 0.05 -0.05 0.06 0.04 0.02 0.02 28 6 0.01 -0.02 -0.04 0.00 0.00 0.02 -0.01 0.01 0.03 29 1 0.00 -0.03 -0.06 0.01 -0.02 0.03 0.00 0.02 0.05 30 1 0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.03 0.01 0.03 31 6 0.01 0.00 -0.02 0.02 -0.01 -0.03 0.00 0.00 0.01 32 1 -0.01 0.01 -0.02 0.04 -0.02 -0.03 0.00 -0.01 0.01 33 6 0.02 -0.01 0.00 0.04 -0.01 -0.07 -0.02 0.00 0.01 34 1 0.02 -0.01 0.00 0.05 -0.02 -0.11 -0.03 0.00 0.03 35 6 0.01 0.00 0.00 0.05 -0.02 -0.05 -0.01 0.00 0.00 36 6 -0.01 0.01 0.03 0.04 -0.02 -0.04 -0.01 -0.02 0.02 37 1 0.00 0.02 0.06 0.05 -0.02 -0.07 -0.03 -0.03 0.04 38 6 -0.03 0.01 0.04 0.02 -0.03 0.02 0.00 -0.02 0.01 39 6 -0.03 0.01 0.01 0.01 -0.03 0.05 0.01 -0.01 -0.01 40 1 -0.05 0.01 0.02 0.00 -0.04 0.09 0.02 -0.01 -0.01 41 6 -0.01 -0.01 -0.02 0.03 -0.03 0.01 0.01 0.00 -0.02 42 6 0.02 -0.01 -0.03 0.04 -0.02 -0.02 0.00 0.00 -0.02 43 8 0.02 0.00 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.04 44 1 -0.04 0.02 0.07 0.01 -0.04 0.04 0.00 -0.03 0.02 45 1 -0.02 0.03 0.05 -0.01 -0.04 0.07 0.02 -0.02 -0.05 46 6 0.00 0.03 -0.01 0.02 0.01 -0.04 -0.02 0.03 0.00 47 6 0.00 0.02 -0.01 -0.01 0.03 -0.01 0.03 -0.01 -0.04 48 1 0.00 0.03 -0.03 0.04 0.02 -0.05 -0.04 0.03 -0.01 49 1 -0.01 0.01 0.00 0.01 0.06 0.01 0.00 -0.06 -0.09 50 6 0.01 0.03 -0.02 -0.07 0.02 0.00 0.16 0.01 -0.06 51 1 0.03 0.07 -0.04 -0.15 -0.13 0.06 0.35 0.38 -0.24 52 1 -0.04 0.03 -0.01 0.08 0.04 -0.01 -0.24 -0.03 -0.03 53 1 0.05 -0.01 0.00 -0.19 0.15 -0.05 0.45 -0.31 0.07 54 6 0.00 0.02 -0.02 0.02 0.01 -0.05 -0.02 0.03 0.01 55 6 -0.03 0.02 0.02 0.02 0.01 -0.01 -0.05 0.02 -0.01 56 6 0.01 0.02 -0.05 0.02 0.01 -0.05 0.00 0.01 0.02 57 6 -0.04 0.00 0.03 0.01 0.01 0.05 -0.05 0.00 -0.04 58 1 -0.04 0.03 0.03 0.02 0.00 -0.02 -0.06 0.04 -0.01 59 6 0.00 0.00 -0.04 0.01 0.01 0.01 -0.01 -0.02 0.00 60 1 0.03 0.02 -0.08 0.02 0.01 -0.08 0.01 0.01 0.04 61 6 -0.02 -0.01 0.01 0.00 0.01 0.06 -0.03 -0.02 -0.04 62 1 -0.06 0.00 0.06 0.00 0.00 0.08 -0.07 -0.01 -0.06 63 1 0.02 -0.01 -0.06 0.00 0.01 0.01 0.01 -0.04 0.00 64 1 -0.03 -0.02 0.02 -0.01 0.01 0.12 -0.03 -0.04 -0.07 65 6 -0.04 -0.04 -0.02 0.02 -0.04 -0.02 0.02 0.01 0.00 66 6 0.03 0.01 -0.01 -0.08 0.01 0.01 -0.01 -0.01 -0.01 67 6 -0.07 -0.04 -0.01 0.06 -0.06 -0.04 -0.01 0.03 0.02 68 1 -0.10 -0.07 0.01 0.08 -0.05 -0.08 -0.01 0.03 0.04 69 1 -0.04 -0.05 -0.01 0.05 -0.06 -0.03 -0.02 0.04 0.02 70 1 -0.09 0.00 -0.03 0.08 -0.10 -0.02 -0.03 0.04 0.00 71 6 -0.01 -0.10 -0.02 0.00 -0.02 -0.04 0.04 0.02 0.04 72 1 0.01 -0.09 -0.06 0.02 -0.04 0.00 0.02 0.02 0.04 73 1 -0.03 -0.11 0.03 -0.01 -0.03 -0.11 0.04 0.02 0.07 74 1 0.01 -0.14 -0.03 -0.03 0.05 -0.02 0.07 0.00 0.03 75 6 -0.05 -0.06 -0.18 -0.01 0.05 0.14 -0.01 0.04 0.04 76 1 -0.18 -0.11 -0.15 0.11 0.06 0.12 0.02 0.09 0.03 77 1 -0.03 -0.07 -0.26 -0.02 0.08 0.23 -0.01 0.03 0.03 78 1 0.00 -0.05 -0.25 -0.07 0.06 0.16 -0.02 0.03 0.09 79 6 0.19 0.07 -0.05 -0.22 0.03 0.03 -0.04 -0.05 0.01 80 1 0.18 0.04 -0.09 -0.21 0.08 0.09 -0.03 -0.03 0.00 81 1 0.22 0.15 0.04 -0.25 -0.03 -0.04 -0.04 -0.10 -0.01 82 1 0.26 0.07 -0.12 -0.30 0.04 0.04 -0.08 -0.05 0.04 83 6 -0.08 -0.03 -0.01 0.01 -0.02 -0.04 0.05 0.01 0.00 84 1 -0.09 0.00 0.00 0.03 -0.04 -0.04 0.05 0.00 -0.01 85 1 -0.09 -0.03 -0.01 -0.01 0.00 -0.04 0.07 0.00 0.00 86 1 -0.11 -0.06 -0.01 0.02 -0.02 -0.08 0.06 0.02 0.02 87 6 0.00 0.01 0.10 -0.06 -0.03 -0.14 -0.02 -0.02 0.00 88 1 0.03 0.02 0.07 -0.09 -0.02 -0.18 -0.04 -0.02 0.04 89 1 0.06 0.03 0.20 -0.11 0.00 -0.20 -0.03 -0.05 -0.03 90 1 -0.11 0.01 0.13 0.04 -0.09 -0.15 0.00 0.02 -0.01 19 20 21 A A A Frequencies -- 124.1161 135.1466 141.4689 Red. masses -- 2.7075 3.6853 3.0545 Frc consts -- 0.0246 0.0397 0.0360 IR Inten -- 0.8971 3.6083 3.2519 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.00 -0.02 -0.02 0.01 0.03 0.00 0.01 -0.03 2 17 -0.02 0.00 0.02 -0.01 0.01 -0.08 0.00 0.00 0.01 3 8 -0.01 0.01 0.05 -0.01 0.02 0.13 0.00 0.00 0.00 4 8 0.01 0.00 -0.04 0.03 -0.02 -0.02 0.05 0.00 -0.06 5 7 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 6 7 -0.01 0.01 -0.03 0.01 0.00 -0.03 -0.02 0.02 0.03 7 6 -0.01 0.01 0.05 -0.01 0.03 0.09 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 -0.02 0.02 0.10 -0.01 -0.01 0.02 9 6 0.04 0.00 -0.11 0.00 0.01 0.05 -0.01 -0.01 0.04 10 1 0.06 0.00 -0.19 -0.01 0.01 0.06 -0.02 -0.02 0.07 11 6 0.04 0.00 -0.09 0.04 0.02 -0.06 0.00 -0.01 0.01 12 6 0.00 0.00 0.05 0.05 0.03 -0.09 0.01 -0.01 -0.04 13 1 -0.01 0.00 0.08 0.08 0.03 -0.18 0.02 -0.01 -0.06 14 6 -0.02 0.00 0.10 0.02 0.03 0.00 0.01 0.00 -0.03 15 6 -0.02 0.01 0.12 0.02 0.00 -0.04 0.01 0.00 -0.03 16 1 -0.03 0.02 0.18 0.01 -0.01 -0.10 0.01 -0.01 -0.04 17 6 0.01 -0.01 -0.01 0.02 -0.01 -0.03 0.00 0.01 0.02 18 1 0.00 -0.06 0.00 0.03 -0.03 -0.03 -0.02 0.03 0.01 19 6 0.04 -0.01 -0.08 0.05 -0.02 -0.04 0.01 0.01 0.03 20 1 0.02 -0.05 -0.15 0.03 -0.02 -0.09 0.02 0.00 0.05 21 1 0.11 0.03 -0.08 0.10 -0.03 -0.04 -0.02 0.00 0.03 22 6 0.02 -0.01 -0.03 0.03 0.01 0.03 0.03 0.02 0.00 23 1 -0.05 -0.03 -0.03 -0.01 0.05 0.03 0.06 0.02 0.00 24 1 0.06 0.00 -0.07 0.05 0.00 0.06 0.03 0.02 0.01 25 6 0.05 0.03 0.08 0.05 0.00 0.06 0.01 0.03 -0.03 26 1 0.03 0.05 0.15 0.04 0.04 0.12 0.03 0.03 -0.06 27 1 0.14 0.01 0.09 0.09 -0.05 0.07 -0.01 0.06 -0.03 28 6 0.00 0.04 0.07 0.03 0.02 0.00 0.01 0.03 0.00 29 1 0.01 0.05 0.10 0.02 0.01 -0.01 0.00 0.05 0.00 30 1 -0.05 0.06 0.06 0.02 0.06 -0.01 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.01 0.02 0.02 32 1 0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.03 0.02 33 6 -0.01 0.00 -0.05 0.02 -0.02 -0.03 -0.05 -0.01 0.16 34 1 -0.01 0.00 -0.05 0.02 -0.02 -0.05 -0.10 -0.03 0.28 35 6 0.01 0.00 -0.04 0.03 -0.02 0.00 -0.03 -0.01 0.13 36 6 0.00 -0.02 -0.01 0.02 -0.02 0.01 -0.05 -0.02 0.17 37 1 -0.01 -0.03 -0.02 0.02 -0.02 0.02 -0.10 -0.04 0.30 38 6 0.00 -0.03 0.03 0.01 -0.02 0.01 0.01 0.00 0.03 39 6 0.00 -0.03 0.03 0.02 -0.02 -0.01 0.06 0.01 -0.10 40 1 -0.01 -0.03 0.06 0.01 -0.02 -0.02 0.09 0.03 -0.19 41 6 0.01 -0.01 0.00 0.02 -0.03 -0.02 0.05 0.01 -0.08 42 6 0.01 0.00 -0.03 0.03 -0.03 -0.01 0.03 0.00 -0.01 43 8 -0.09 0.03 -0.03 -0.12 0.04 0.02 -0.06 0.01 -0.04 44 1 -0.01 -0.04 0.05 0.01 -0.02 0.02 0.01 -0.01 0.04 45 1 0.06 0.00 -0.16 0.06 0.02 -0.12 -0.01 -0.01 0.02 46 6 0.02 -0.02 -0.02 -0.03 0.01 0.07 -0.02 -0.02 -0.02 47 6 -0.01 0.02 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.05 48 1 0.04 -0.01 -0.03 -0.03 0.01 0.05 -0.01 -0.01 -0.03 49 1 0.03 0.07 -0.03 -0.01 -0.01 -0.04 0.00 0.03 -0.08 50 6 -0.07 0.01 -0.01 0.10 -0.01 0.03 -0.01 -0.02 -0.03 51 1 -0.22 -0.29 0.16 0.24 0.25 -0.08 -0.13 -0.27 0.14 52 1 0.29 0.05 -0.03 -0.18 -0.07 0.04 0.30 0.00 -0.07 53 1 -0.30 0.27 -0.15 0.31 -0.24 0.14 -0.21 0.19 -0.17 54 6 0.02 -0.02 -0.02 -0.03 0.01 0.07 -0.02 -0.02 0.01 55 6 0.04 -0.01 -0.02 -0.03 0.01 0.04 0.00 -0.02 0.01 56 6 0.00 -0.01 0.00 -0.02 0.00 0.07 -0.03 -0.01 0.00 57 6 0.05 0.01 0.00 -0.02 0.00 -0.02 0.01 0.00 -0.03 58 1 0.06 -0.03 -0.03 -0.04 0.01 0.06 0.00 -0.03 0.03 59 6 0.01 0.01 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.03 60 1 -0.01 -0.01 0.01 -0.02 0.00 0.10 -0.04 -0.01 0.01 61 6 0.03 0.02 0.02 -0.01 0.00 -0.05 0.01 0.01 -0.06 62 1 0.06 0.01 0.00 -0.02 0.00 -0.06 0.02 0.01 -0.04 63 1 -0.01 0.02 0.04 0.00 -0.01 0.00 -0.02 0.02 -0.05 64 1 0.03 0.03 0.04 0.00 -0.01 -0.11 0.02 0.03 -0.10 65 6 0.01 -0.01 0.01 0.00 -0.05 -0.04 0.04 0.00 -0.02 66 6 -0.01 0.00 -0.01 -0.05 0.04 0.03 -0.02 -0.01 0.01 67 6 0.00 -0.01 0.01 0.01 -0.04 -0.04 -0.03 0.07 0.01 68 1 -0.01 -0.01 0.02 0.03 -0.02 -0.04 -0.07 0.03 0.09 69 1 0.01 -0.01 0.01 -0.02 -0.03 -0.04 0.00 0.07 -0.03 70 1 -0.01 0.00 0.01 0.01 -0.07 -0.05 -0.06 0.14 0.00 71 6 0.02 -0.02 0.01 0.00 -0.09 -0.07 0.08 -0.09 0.02 72 1 0.01 -0.01 -0.01 0.03 -0.09 -0.08 0.07 -0.06 -0.03 73 1 0.02 -0.02 0.04 -0.01 -0.10 -0.07 0.07 -0.09 0.12 74 1 0.03 -0.06 0.00 -0.01 -0.10 -0.06 0.15 -0.16 -0.01 75 6 -0.05 0.01 -0.08 -0.06 -0.02 -0.03 0.01 -0.01 0.04 76 1 -0.12 0.02 -0.07 -0.08 -0.11 -0.02 0.05 -0.02 0.04 77 1 -0.04 -0.01 -0.14 -0.05 -0.01 -0.01 0.00 0.01 0.08 78 1 -0.03 0.00 -0.07 -0.05 -0.01 -0.11 -0.02 0.00 0.03 79 6 0.07 0.00 -0.02 -0.03 0.16 0.00 -0.05 0.02 0.01 80 1 0.09 0.01 -0.06 -0.04 0.19 0.04 -0.05 0.03 0.03 81 1 0.10 0.00 0.02 -0.03 0.22 0.04 -0.06 0.01 0.00 82 1 0.07 0.00 -0.03 -0.02 0.18 -0.09 -0.07 0.02 0.00 83 6 0.01 -0.02 0.01 -0.03 -0.05 -0.02 0.03 -0.03 0.05 84 1 0.02 -0.02 0.02 -0.04 -0.03 -0.01 -0.01 0.03 0.04 85 1 0.01 -0.02 0.02 -0.04 -0.06 -0.02 0.07 -0.09 0.03 86 1 0.02 -0.01 0.01 -0.05 -0.07 -0.02 0.00 -0.05 0.13 87 6 -0.04 -0.01 0.08 -0.06 0.00 -0.02 -0.01 -0.02 -0.05 88 1 -0.06 -0.01 0.13 -0.07 0.01 -0.09 -0.01 -0.01 -0.08 89 1 -0.01 -0.07 0.10 -0.05 0.02 -0.01 -0.02 0.01 -0.06 90 1 -0.08 0.05 0.08 -0.05 -0.07 -0.02 0.02 -0.05 -0.05 22 23 24 A A A Frequencies -- 152.4804 165.1534 169.0399 Red. masses -- 4.1581 3.4535 3.0963 Frc consts -- 0.0570 0.0555 0.0521 IR Inten -- 0.7544 0.0066 0.4361 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.04 0.00 0.03 -0.04 -0.02 0.01 0.02 0.00 2 17 0.01 0.00 0.04 -0.01 0.00 0.02 0.00 0.00 0.01 3 8 0.01 0.03 -0.10 0.06 0.02 0.00 0.00 0.00 -0.02 4 8 -0.05 -0.04 0.09 -0.04 0.00 -0.04 0.04 0.00 0.03 5 7 0.00 -0.04 -0.05 0.05 -0.02 0.02 0.00 0.04 0.00 6 7 0.00 -0.02 -0.02 0.02 -0.05 -0.02 0.02 0.03 0.00 7 6 0.00 0.04 -0.07 0.05 0.03 0.02 0.00 -0.01 -0.04 8 6 0.01 0.06 -0.08 0.03 0.02 0.05 0.01 -0.02 -0.04 9 6 -0.01 0.07 -0.04 0.04 0.00 0.05 -0.01 -0.02 0.00 10 1 0.00 0.07 -0.05 0.02 -0.02 0.08 -0.01 -0.02 0.00 11 6 -0.04 0.07 0.04 0.07 0.00 0.00 -0.02 -0.03 0.04 12 6 -0.05 0.06 0.06 0.08 0.01 -0.03 -0.01 -0.02 0.02 13 1 -0.09 0.06 0.11 0.11 0.01 -0.07 -0.01 -0.02 0.05 14 6 -0.02 0.04 -0.01 0.07 0.03 0.00 0.00 -0.01 -0.02 15 6 -0.02 0.00 -0.03 0.04 0.01 0.01 0.01 0.01 -0.02 16 1 -0.05 0.01 -0.03 0.02 0.02 0.00 0.03 0.01 -0.02 17 6 0.03 -0.04 -0.06 0.02 -0.04 0.02 0.00 0.05 0.00 18 1 0.03 -0.02 -0.06 0.04 -0.04 0.02 -0.01 0.04 0.00 19 6 0.11 -0.06 -0.01 -0.02 -0.03 0.03 -0.04 0.06 -0.01 20 1 0.10 -0.09 -0.05 -0.02 0.00 0.05 -0.04 0.07 0.00 21 1 0.18 -0.13 -0.01 -0.06 -0.02 0.03 -0.05 0.07 -0.01 22 6 0.14 0.04 0.10 -0.03 -0.08 -0.02 -0.06 0.02 -0.03 23 1 0.14 0.18 0.09 -0.02 -0.12 -0.02 -0.06 -0.01 -0.03 24 1 0.18 0.00 0.23 -0.06 -0.06 -0.06 -0.07 0.03 -0.07 25 6 0.13 0.02 0.04 -0.03 -0.08 -0.01 -0.05 0.02 -0.01 26 1 0.15 0.09 0.09 -0.04 -0.11 -0.03 -0.06 -0.01 -0.02 27 1 0.12 -0.08 0.06 -0.04 -0.06 -0.02 -0.04 0.04 -0.01 28 6 0.08 0.05 -0.09 0.00 -0.09 0.02 -0.03 0.01 0.03 29 1 0.04 0.06 -0.17 0.02 -0.10 0.04 -0.01 -0.01 0.06 30 1 0.15 0.12 -0.11 -0.01 -0.11 0.02 -0.05 -0.01 0.03 31 6 0.02 -0.01 -0.06 0.03 -0.06 0.01 0.00 0.03 0.01 32 1 0.01 0.01 -0.07 0.02 -0.08 0.01 0.01 0.02 0.01 33 6 -0.02 -0.02 0.03 0.01 -0.01 -0.05 0.05 0.02 -0.03 34 1 -0.02 -0.02 0.03 0.03 0.02 -0.05 0.05 0.00 -0.06 35 6 -0.03 -0.03 0.06 -0.04 0.01 -0.05 0.06 0.01 -0.01 36 6 -0.01 -0.03 0.00 -0.04 0.01 -0.05 0.08 0.03 -0.05 37 1 -0.01 -0.02 0.00 -0.03 0.02 -0.07 0.10 0.04 -0.10 38 6 0.01 -0.02 -0.06 -0.05 0.01 -0.03 0.05 0.03 -0.02 39 6 0.00 -0.02 -0.05 -0.05 0.00 0.00 0.02 0.02 0.04 40 1 0.02 -0.01 -0.10 -0.05 0.00 0.01 0.00 0.02 0.06 41 6 -0.02 -0.03 0.02 -0.06 0.02 0.00 0.02 0.00 0.04 42 6 -0.04 -0.04 0.06 -0.05 0.01 -0.02 0.04 0.00 0.03 43 8 0.03 -0.05 0.01 0.01 -0.06 -0.02 -0.07 0.04 -0.01 44 1 0.03 -0.01 -0.11 -0.05 0.01 -0.03 0.06 0.04 -0.04 45 1 -0.05 0.07 0.09 0.08 0.00 -0.02 -0.03 -0.03 0.08 46 6 -0.03 -0.03 0.07 -0.03 -0.01 0.04 -0.05 0.01 0.05 47 6 -0.02 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.01 -0.05 48 1 -0.05 -0.04 0.10 -0.05 -0.02 0.04 -0.07 0.01 0.02 49 1 -0.02 -0.03 0.02 -0.01 -0.03 -0.05 0.00 0.01 -0.14 50 6 0.01 0.00 0.02 0.07 0.00 -0.03 0.11 -0.03 -0.01 51 1 -0.03 -0.09 0.10 -0.04 -0.22 0.16 0.00 -0.25 0.22 52 1 0.16 0.03 0.01 0.42 0.07 -0.05 0.47 -0.01 -0.06 53 1 -0.06 0.08 -0.07 -0.12 0.20 -0.24 -0.07 0.16 -0.21 54 6 -0.04 -0.02 0.07 -0.03 -0.01 0.06 -0.07 -0.01 0.11 55 6 -0.03 -0.02 0.07 -0.03 -0.01 0.04 -0.07 0.00 0.08 56 6 -0.04 -0.01 0.04 -0.03 -0.02 0.07 -0.07 -0.01 0.13 57 6 -0.01 -0.01 0.02 -0.01 -0.01 -0.02 -0.04 0.00 -0.04 58 1 -0.03 -0.03 0.11 -0.03 -0.01 0.06 -0.07 0.00 0.12 59 6 -0.02 0.00 -0.03 -0.02 -0.01 0.01 -0.05 -0.01 0.02 60 1 -0.05 -0.02 0.05 -0.04 -0.02 0.10 -0.08 -0.02 0.19 61 6 0.00 0.01 -0.05 -0.01 -0.01 -0.05 -0.03 0.00 -0.10 62 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.04 0.00 -0.10 63 1 -0.01 0.01 -0.07 -0.02 -0.01 0.01 -0.04 -0.01 0.02 64 1 0.01 0.02 -0.10 0.01 0.00 -0.11 0.00 0.01 -0.22 65 6 -0.01 -0.02 0.00 -0.02 0.07 0.02 0.00 -0.03 0.00 66 6 -0.02 0.07 -0.04 -0.02 0.04 0.02 0.03 -0.03 -0.02 67 6 0.01 -0.04 0.00 -0.04 0.11 0.03 0.04 -0.09 -0.02 68 1 0.04 -0.01 -0.03 -0.03 0.12 0.07 0.07 -0.07 -0.08 69 1 -0.02 -0.03 0.01 -0.05 0.12 0.02 0.01 -0.10 0.02 70 1 0.03 -0.08 0.00 -0.05 0.12 0.03 0.06 -0.16 -0.02 71 6 -0.03 0.02 -0.01 -0.03 0.13 0.04 -0.01 -0.03 -0.02 72 1 -0.04 0.02 0.00 -0.06 0.13 0.05 0.02 -0.06 0.01 73 1 -0.01 0.03 -0.03 -0.01 0.15 0.03 -0.03 -0.06 -0.08 74 1 -0.05 0.03 0.00 -0.03 0.13 0.04 -0.05 0.03 0.00 75 6 -0.04 0.14 -0.01 -0.04 0.05 0.00 0.03 -0.02 0.00 76 1 -0.06 0.26 -0.03 -0.03 0.00 0.00 0.02 0.03 -0.01 77 1 -0.04 0.10 -0.08 -0.03 0.08 0.02 0.02 -0.05 -0.03 78 1 -0.02 0.12 0.10 -0.08 0.06 -0.04 0.05 -0.03 0.05 79 6 -0.01 0.00 -0.03 -0.03 0.12 0.00 0.02 -0.10 -0.01 80 1 0.01 0.00 -0.06 -0.02 0.14 0.03 0.03 -0.10 -0.03 81 1 0.00 -0.06 -0.04 -0.02 0.14 0.02 0.02 -0.14 -0.02 82 1 -0.04 -0.01 0.03 -0.04 0.13 -0.06 0.01 -0.10 0.05 83 6 0.01 -0.02 -0.01 0.05 0.05 0.02 -0.04 0.00 -0.04 84 1 0.01 -0.03 -0.03 0.06 0.02 0.01 -0.04 -0.01 -0.05 85 1 0.03 -0.01 -0.02 0.05 0.04 0.02 -0.05 0.04 -0.03 86 1 0.02 -0.01 -0.01 0.07 0.09 0.03 -0.05 -0.02 -0.08 87 6 -0.04 0.07 0.02 -0.05 -0.03 -0.02 0.04 -0.01 0.01 88 1 -0.05 0.06 0.06 -0.09 -0.01 -0.07 0.05 -0.01 0.02 89 1 -0.02 0.03 0.03 -0.05 -0.03 -0.01 0.04 0.00 0.01 90 1 -0.06 0.11 0.02 -0.05 -0.08 -0.02 0.03 0.01 0.01 25 26 27 A A A Frequencies -- 177.4294 181.7714 208.2206 Red. masses -- 4.1176 3.9319 3.3912 Frc consts -- 0.0764 0.0765 0.0866 IR Inten -- 7.6111 18.5029 1.2163 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 -0.03 -0.01 0.01 0.00 -0.05 0.00 -0.01 -0.03 2 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 8 -0.02 0.00 -0.07 0.01 -0.02 0.04 0.02 0.01 -0.01 4 8 0.02 -0.02 -0.09 -0.03 -0.01 0.12 0.03 -0.02 -0.01 5 7 -0.04 -0.01 0.08 0.00 -0.02 -0.02 0.02 0.01 -0.01 6 7 -0.04 0.03 0.06 -0.03 0.01 0.04 0.02 0.02 -0.02 7 6 -0.02 0.00 -0.05 0.00 0.00 0.06 0.02 0.00 0.00 8 6 -0.03 0.01 0.01 0.00 0.00 0.07 0.02 0.00 0.00 9 6 -0.06 0.03 0.07 0.01 0.01 0.01 0.02 -0.01 0.01 10 1 -0.08 0.03 0.14 0.02 0.01 0.00 0.01 -0.02 0.01 11 6 -0.04 0.03 0.00 0.03 0.02 -0.06 0.02 -0.01 0.01 12 6 -0.02 0.02 -0.09 0.01 0.01 -0.03 0.02 -0.01 0.00 13 1 -0.03 0.02 -0.14 0.02 0.01 -0.07 0.03 -0.01 0.01 14 6 -0.01 0.00 -0.08 -0.01 0.00 0.04 0.02 0.00 -0.01 15 6 -0.03 -0.01 -0.02 -0.01 0.00 0.05 0.02 0.01 0.00 16 1 -0.04 -0.01 -0.04 -0.03 0.02 0.13 0.02 0.01 0.00 17 6 -0.03 0.01 0.13 -0.01 0.00 0.03 0.01 0.02 -0.01 18 1 -0.06 0.02 0.13 -0.04 0.03 0.03 0.02 0.03 -0.01 19 6 0.04 -0.01 0.10 0.00 -0.01 0.06 -0.02 0.03 -0.01 20 1 0.10 -0.08 0.18 0.02 -0.02 0.12 -0.03 0.06 -0.01 21 1 -0.06 0.05 0.10 -0.06 -0.02 0.07 -0.03 0.03 -0.01 22 6 0.15 -0.02 -0.08 0.04 -0.01 -0.01 -0.05 0.01 -0.01 23 1 0.21 -0.18 -0.07 0.09 -0.04 0.00 -0.05 0.01 -0.01 24 1 0.19 0.01 -0.22 0.04 0.00 -0.03 -0.06 0.02 -0.01 25 6 0.11 0.12 -0.08 0.02 0.03 -0.05 -0.04 0.00 0.00 26 1 0.16 0.09 -0.18 0.04 0.01 -0.11 -0.05 -0.02 0.00 27 1 0.10 0.27 -0.10 -0.03 0.09 -0.06 -0.04 0.00 0.00 28 6 0.01 0.09 0.11 0.00 0.01 0.03 -0.01 -0.01 0.00 29 1 0.00 0.19 0.18 0.00 0.05 0.06 0.00 -0.03 0.01 30 1 -0.05 -0.01 0.13 -0.02 -0.04 0.04 -0.02 -0.01 0.00 31 6 -0.04 0.03 0.13 -0.01 0.01 0.05 0.02 0.01 -0.01 32 1 -0.04 -0.01 0.13 -0.01 0.01 0.05 0.02 0.00 -0.01 33 6 0.00 0.02 -0.06 -0.05 -0.01 0.13 0.01 0.01 0.02 34 1 0.00 0.01 -0.09 -0.08 -0.03 0.20 0.00 0.01 0.05 35 6 0.03 0.01 -0.10 -0.02 -0.02 0.09 0.01 0.01 0.03 36 6 0.03 -0.02 -0.08 0.03 0.00 -0.03 0.02 0.03 0.01 37 1 0.03 -0.03 -0.13 0.05 0.01 -0.08 0.03 0.04 0.00 38 6 0.00 -0.04 0.03 0.06 0.01 -0.11 0.02 0.04 -0.03 39 6 -0.02 -0.05 0.08 0.01 -0.01 0.00 0.00 0.03 0.00 40 1 -0.04 -0.07 0.16 0.02 0.00 -0.03 0.00 0.03 -0.01 41 6 0.00 -0.02 0.00 -0.03 -0.03 0.11 -0.01 0.01 0.03 42 6 0.01 -0.01 -0.07 -0.03 -0.03 0.10 0.01 0.01 0.02 43 8 -0.02 -0.09 -0.01 0.05 0.07 -0.07 -0.12 -0.01 -0.04 44 1 -0.02 -0.05 0.07 0.10 0.03 -0.22 0.03 0.05 -0.06 45 1 -0.06 0.03 0.03 0.05 0.02 -0.13 0.02 -0.02 0.02 46 6 -0.01 -0.02 0.05 0.02 0.01 -0.09 -0.02 -0.12 0.06 47 6 -0.01 0.00 0.03 0.02 -0.02 -0.08 -0.06 0.03 0.00 48 1 0.00 -0.02 0.06 0.00 0.00 -0.07 0.04 -0.14 0.14 49 1 -0.01 -0.02 0.07 0.02 -0.02 -0.10 -0.03 0.07 0.06 50 6 0.01 0.07 -0.02 0.06 0.03 -0.12 -0.07 0.15 -0.08 51 1 0.01 0.09 -0.04 0.04 -0.01 -0.08 0.06 0.40 -0.28 52 1 0.01 0.13 0.02 0.16 0.09 -0.09 -0.40 0.19 0.00 53 1 0.01 0.06 -0.07 0.02 0.07 -0.22 0.12 -0.07 0.00 54 6 0.00 -0.01 0.02 0.01 0.02 -0.08 -0.03 -0.16 0.04 55 6 0.01 -0.01 0.01 0.00 0.01 -0.07 0.07 -0.14 0.07 56 6 -0.01 -0.01 0.02 0.01 0.01 -0.06 -0.08 -0.08 -0.02 57 6 0.01 0.00 0.00 -0.02 0.00 -0.02 0.11 -0.02 0.09 58 1 0.01 -0.01 0.00 0.00 0.02 -0.09 0.12 -0.19 0.04 59 6 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.04 0.05 -0.06 60 1 -0.02 -0.01 0.03 0.01 0.02 -0.07 -0.17 -0.10 -0.04 61 6 0.01 0.01 0.01 -0.03 -0.01 0.02 0.06 0.07 0.01 62 1 0.02 0.00 -0.01 -0.03 0.00 0.00 0.20 0.00 0.13 63 1 -0.01 0.01 0.03 -0.01 -0.01 0.01 -0.09 0.13 -0.13 64 1 0.01 0.01 0.01 -0.04 -0.01 0.08 0.08 0.15 0.01 65 6 0.02 -0.01 0.00 -0.02 -0.04 0.05 0.00 0.01 0.03 66 6 -0.01 0.02 0.01 -0.02 0.01 0.03 0.01 0.00 0.00 67 6 0.02 -0.02 0.00 0.08 -0.14 0.01 0.02 -0.02 0.02 68 1 0.04 0.00 0.00 0.15 -0.09 -0.12 0.03 -0.01 -0.02 69 1 0.00 -0.01 0.01 0.04 -0.16 0.07 0.02 -0.02 0.03 70 1 0.03 -0.04 0.00 0.14 -0.27 0.04 0.04 -0.05 0.02 71 6 0.02 -0.01 0.01 -0.08 0.04 0.00 -0.01 0.03 0.03 72 1 0.02 -0.01 0.02 -0.03 -0.02 0.07 0.02 0.00 0.06 73 1 0.02 -0.01 0.01 -0.08 0.02 -0.17 -0.02 0.01 -0.03 74 1 0.03 0.00 0.01 -0.18 0.17 0.04 -0.03 0.09 0.04 75 6 0.01 0.00 0.02 -0.03 -0.03 -0.01 0.00 0.01 0.00 76 1 0.03 -0.03 0.02 -0.02 -0.12 0.00 0.01 0.00 0.00 77 1 0.01 0.01 0.05 -0.02 0.00 0.03 0.01 0.03 0.01 78 1 0.00 0.00 -0.01 -0.04 -0.02 -0.10 -0.02 0.01 -0.01 79 6 -0.01 0.02 0.01 -0.01 0.10 0.01 0.01 -0.01 0.00 80 1 -0.03 0.00 0.02 -0.03 0.09 0.05 0.02 0.01 -0.01 81 1 -0.02 0.06 0.01 -0.02 0.16 0.04 0.02 -0.02 0.00 82 1 0.02 0.02 0.00 0.03 0.11 -0.05 -0.01 0.00 0.00 83 6 0.04 -0.02 -0.01 -0.04 -0.01 -0.01 0.00 0.02 0.01 84 1 0.06 -0.05 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 85 1 0.01 0.00 0.00 -0.04 0.03 0.00 0.00 0.04 0.01 86 1 0.06 0.00 -0.04 -0.04 -0.02 -0.04 -0.01 0.01 0.01 87 6 0.02 0.04 -0.02 -0.03 -0.01 0.00 0.00 -0.02 0.00 88 1 0.05 0.04 -0.04 -0.04 0.00 -0.02 -0.02 -0.02 0.00 89 1 0.01 0.09 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.00 90 1 0.02 0.02 -0.01 -0.02 -0.03 0.01 -0.01 -0.03 0.00 28 29 30 A A A Frequencies -- 216.1971 235.7553 242.5055 Red. masses -- 3.2205 2.9889 4.0852 Frc consts -- 0.0887 0.0979 0.1415 IR Inten -- 1.7076 4.5702 1.3087 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.02 0.00 -0.01 -0.03 0.05 -0.01 0.07 0.05 2 17 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 8 -0.02 -0.03 -0.06 -0.03 -0.05 0.09 0.00 0.07 0.01 4 8 0.03 -0.02 -0.01 0.02 -0.02 0.06 -0.11 0.05 0.07 5 7 -0.04 0.02 0.02 -0.02 -0.05 -0.04 0.03 0.06 0.11 6 7 0.02 0.02 0.02 0.03 0.00 0.04 -0.04 -0.01 -0.04 7 6 -0.05 -0.02 0.03 -0.02 -0.02 0.02 0.03 0.03 -0.02 8 6 -0.06 -0.01 0.07 0.00 0.01 -0.02 0.01 -0.01 -0.01 9 6 -0.03 0.00 -0.02 0.00 0.03 -0.03 0.00 -0.04 0.06 10 1 -0.02 0.01 -0.05 0.02 0.04 -0.05 -0.04 -0.07 0.12 11 6 -0.02 0.01 -0.10 -0.04 0.03 0.02 0.05 -0.05 0.04 12 6 -0.05 -0.01 -0.02 -0.06 0.01 0.01 0.10 -0.01 -0.03 13 1 -0.04 0.00 -0.05 -0.08 0.02 0.02 0.14 -0.02 -0.05 14 6 -0.07 -0.01 0.06 -0.03 -0.02 -0.01 0.07 0.03 -0.03 15 6 -0.05 0.01 0.07 -0.02 -0.04 -0.06 0.05 0.04 0.03 16 1 -0.03 0.02 0.11 -0.02 -0.05 -0.11 0.05 0.04 0.00 17 6 -0.01 0.03 -0.03 0.00 -0.03 -0.02 0.01 0.02 0.04 18 1 0.00 -0.02 -0.02 -0.03 0.00 -0.02 0.06 -0.03 0.05 19 6 0.01 0.04 -0.09 0.00 -0.04 0.03 0.00 0.05 -0.04 20 1 -0.03 0.02 -0.18 0.01 -0.02 0.05 -0.01 0.01 -0.10 21 1 0.12 0.05 -0.09 -0.02 -0.08 0.03 0.04 0.11 -0.05 22 6 -0.04 0.07 0.03 0.01 -0.04 0.03 -0.02 0.03 -0.04 23 1 -0.08 0.17 0.02 0.04 -0.01 0.02 -0.08 -0.01 -0.04 24 1 -0.04 0.05 0.12 0.00 -0.04 0.05 0.00 0.04 -0.09 25 6 -0.02 0.01 0.03 -0.01 -0.04 -0.03 0.02 0.03 0.05 26 1 -0.04 0.04 0.09 0.01 -0.05 -0.08 -0.02 0.06 0.15 27 1 -0.01 -0.07 0.04 -0.06 -0.01 -0.04 0.11 -0.03 0.07 28 6 0.01 0.03 -0.08 0.00 -0.04 0.01 0.00 0.05 -0.02 29 1 -0.02 0.00 -0.16 0.01 -0.04 0.02 -0.01 0.04 -0.06 30 1 0.09 0.08 -0.09 0.00 -0.07 0.01 0.03 0.10 -0.03 31 6 -0.01 0.04 -0.03 0.01 -0.01 0.02 -0.02 0.01 -0.02 32 1 -0.03 0.08 -0.04 0.04 0.02 0.01 -0.07 -0.02 -0.02 33 6 0.04 0.02 -0.02 0.05 0.02 -0.02 -0.05 -0.02 -0.04 34 1 0.04 0.01 -0.06 0.06 0.02 -0.06 -0.03 -0.01 -0.06 35 6 0.04 0.02 -0.01 0.06 0.03 -0.01 -0.08 -0.04 -0.01 36 6 0.03 0.03 0.01 0.05 0.05 0.01 -0.08 -0.09 0.00 37 1 0.03 0.04 0.02 0.06 0.07 0.02 -0.11 -0.11 0.01 38 6 0.01 0.03 0.04 0.01 0.06 0.07 -0.04 -0.10 0.00 39 6 0.01 0.02 0.01 0.01 0.05 0.03 0.00 -0.07 -0.04 40 1 0.00 0.02 0.02 -0.01 0.05 0.05 0.04 -0.07 -0.07 41 6 0.02 0.01 -0.01 0.03 0.04 -0.02 -0.01 -0.03 -0.03 42 6 0.03 0.01 -0.01 0.04 0.02 0.01 -0.06 -0.02 0.01 43 8 0.15 -0.15 0.03 -0.05 0.00 0.03 0.08 0.00 0.05 44 1 0.00 0.04 0.06 -0.02 0.06 0.12 -0.04 -0.13 0.01 45 1 0.01 0.02 -0.20 -0.06 0.05 0.04 0.05 -0.08 0.08 46 6 -0.03 -0.03 0.03 -0.01 -0.03 0.01 -0.02 -0.04 0.01 47 6 0.00 -0.03 0.01 0.00 -0.03 -0.01 -0.01 -0.03 0.00 48 1 -0.05 -0.05 0.09 -0.02 -0.06 0.08 -0.01 -0.07 0.09 49 1 -0.04 -0.09 0.07 -0.02 -0.06 -0.02 -0.03 -0.06 0.01 50 6 0.04 0.06 -0.06 0.13 0.08 -0.09 0.11 0.09 -0.09 51 1 0.00 -0.01 0.00 0.11 0.04 -0.01 0.11 0.08 -0.03 52 1 0.20 0.16 -0.01 0.31 0.20 -0.03 0.26 0.22 -0.02 53 1 -0.04 0.14 -0.22 0.07 0.13 -0.31 0.08 0.12 -0.31 54 6 -0.02 -0.02 0.01 0.00 -0.02 -0.08 -0.02 -0.05 -0.05 55 6 -0.01 -0.02 0.01 0.01 -0.02 -0.09 0.01 -0.05 -0.05 56 6 -0.03 -0.01 0.00 -0.02 0.00 -0.09 -0.04 -0.02 -0.06 57 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.02 -0.01 0.00 58 1 -0.01 -0.02 0.01 0.03 -0.03 -0.11 0.04 -0.07 -0.07 59 6 -0.03 0.00 -0.01 -0.03 0.00 -0.01 -0.04 0.01 -0.02 60 1 -0.04 -0.01 0.00 -0.03 0.00 -0.12 -0.07 -0.03 -0.09 61 6 -0.02 0.00 0.00 -0.03 0.00 0.06 -0.02 0.02 0.04 62 1 0.00 0.00 0.01 0.01 0.00 0.00 0.04 0.00 0.02 63 1 -0.03 0.01 -0.02 -0.05 0.01 0.02 -0.07 0.03 -0.01 64 1 -0.01 0.01 0.00 -0.05 0.00 0.16 -0.03 0.04 0.10 65 6 0.02 0.01 -0.01 0.02 0.03 -0.02 -0.01 -0.04 -0.03 66 6 -0.02 -0.02 0.05 -0.01 0.01 -0.02 0.03 -0.01 -0.01 67 6 0.01 0.02 -0.01 -0.01 0.05 -0.01 -0.03 -0.02 -0.02 68 1 0.02 0.03 0.01 -0.04 0.02 0.03 -0.04 -0.02 0.01 69 1 0.00 0.03 -0.02 0.01 0.04 -0.02 -0.04 -0.01 -0.03 70 1 0.01 0.02 -0.01 -0.03 0.10 -0.02 -0.05 0.01 -0.03 71 6 0.03 -0.02 0.00 0.04 -0.02 -0.01 -0.02 -0.04 -0.03 72 1 0.05 -0.03 0.01 0.01 0.03 -0.10 -0.11 0.05 -0.13 73 1 0.01 -0.04 -0.01 0.05 0.00 0.12 0.05 0.04 0.12 74 1 0.04 0.00 0.00 0.09 -0.15 -0.04 0.03 -0.21 -0.06 75 6 0.01 -0.11 0.03 -0.02 0.05 -0.01 0.03 0.00 -0.01 76 1 0.12 -0.39 0.05 -0.14 0.31 -0.03 -0.04 0.12 -0.01 77 1 0.02 0.03 0.23 -0.05 -0.11 -0.20 0.02 -0.07 -0.11 78 1 -0.10 -0.06 -0.23 0.12 0.00 0.22 0.09 -0.03 0.10 79 6 -0.02 0.05 0.04 -0.02 0.00 -0.02 0.02 -0.06 0.00 80 1 -0.08 -0.03 0.08 0.05 0.09 -0.05 0.00 -0.08 0.00 81 1 -0.06 0.20 0.05 0.03 -0.12 -0.02 0.01 -0.07 -0.02 82 1 0.12 0.04 -0.03 -0.14 0.01 0.01 0.03 -0.07 0.04 83 6 0.00 0.01 0.00 -0.01 0.04 0.00 0.02 -0.06 -0.01 84 1 0.00 0.02 0.01 -0.01 0.05 0.02 0.03 -0.08 0.00 85 1 0.00 0.00 0.00 -0.04 0.04 0.01 0.01 -0.09 -0.01 86 1 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.04 -0.03 0.00 87 6 0.01 0.01 0.00 -0.03 0.01 -0.01 0.04 0.01 -0.01 88 1 0.02 0.01 0.04 -0.01 0.01 -0.05 0.07 0.01 -0.05 89 1 -0.03 0.01 -0.05 -0.01 0.03 0.04 0.05 0.05 0.01 90 1 0.07 0.04 -0.01 -0.07 -0.02 0.01 0.03 -0.03 0.00 31 32 33 A A A Frequencies -- 247.1507 256.9236 263.0708 Red. masses -- 3.2680 2.0633 1.7039 Frc consts -- 0.1176 0.0802 0.0695 IR Inten -- 11.9238 3.2681 1.5176 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.02 2 17 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 8 0.00 -0.03 0.02 0.02 -0.04 0.08 0.01 0.01 0.03 4 8 -0.08 0.02 0.14 0.01 0.01 -0.06 -0.02 0.04 -0.03 5 7 0.01 -0.01 -0.11 -0.01 0.00 -0.02 -0.01 -0.02 -0.02 6 7 0.01 0.00 -0.05 -0.05 0.01 0.07 -0.05 0.00 0.04 7 6 -0.01 -0.01 0.03 0.02 -0.02 0.04 0.02 -0.01 0.00 8 6 0.00 0.00 0.02 0.04 -0.01 0.02 0.04 0.00 -0.02 9 6 0.02 0.01 -0.05 0.03 -0.01 0.02 0.04 0.00 -0.03 10 1 0.04 0.02 -0.11 0.04 0.00 0.02 0.06 0.01 -0.07 11 6 0.00 0.01 -0.03 0.01 0.00 0.00 0.01 0.01 0.03 12 6 -0.04 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 0.04 13 1 -0.06 0.00 0.08 0.00 -0.01 -0.03 -0.02 0.00 0.08 14 6 -0.03 -0.01 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.01 15 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.06 16 1 0.00 -0.01 0.03 0.00 -0.02 0.00 0.01 -0.04 -0.12 17 6 0.01 0.02 -0.03 -0.04 0.00 -0.01 -0.02 -0.02 -0.01 18 1 -0.01 0.11 -0.05 -0.07 -0.02 -0.01 -0.04 -0.03 -0.01 19 6 -0.02 -0.01 0.10 -0.01 0.01 -0.04 0.00 -0.03 0.00 20 1 0.03 0.04 0.25 -0.03 -0.02 -0.10 0.00 -0.04 0.00 21 1 -0.19 -0.07 0.12 0.06 0.01 -0.05 0.01 -0.05 0.00 22 6 0.03 -0.03 -0.03 -0.01 0.06 0.03 0.01 0.00 0.02 23 1 0.09 -0.12 -0.02 -0.01 0.15 0.02 0.03 0.04 0.02 24 1 0.03 -0.01 -0.10 0.00 0.03 0.11 0.02 -0.01 0.06 25 6 0.01 0.03 -0.04 -0.03 0.04 -0.02 0.00 0.01 -0.01 26 1 0.03 -0.01 -0.12 -0.01 0.04 -0.04 0.01 0.01 -0.04 27 1 -0.01 0.14 -0.06 -0.07 0.03 -0.02 -0.04 0.02 -0.02 28 6 -0.03 0.01 0.10 -0.01 0.04 -0.03 -0.01 0.01 -0.01 29 1 0.03 0.04 0.24 -0.04 0.04 -0.09 -0.02 0.02 -0.01 30 1 -0.18 -0.05 0.11 0.05 0.03 -0.04 0.00 0.00 0.00 31 6 0.02 -0.01 -0.01 -0.04 0.03 0.02 -0.03 0.00 0.01 32 1 0.08 -0.06 -0.01 -0.04 0.07 0.02 -0.02 0.02 0.01 33 6 0.01 0.01 -0.08 -0.04 0.01 0.03 -0.04 0.00 0.00 34 1 0.03 0.02 -0.12 -0.04 0.00 0.04 -0.03 0.01 -0.02 35 6 0.00 0.00 -0.04 -0.01 0.01 -0.02 -0.03 0.00 -0.03 36 6 -0.01 -0.02 0.00 0.00 -0.01 -0.05 -0.03 -0.02 -0.03 37 1 -0.02 -0.03 -0.01 0.00 -0.01 -0.08 -0.04 -0.03 -0.03 38 6 -0.02 -0.03 0.06 0.00 -0.01 -0.02 -0.01 -0.03 0.00 39 6 0.01 -0.01 0.00 -0.01 -0.02 0.04 0.01 -0.01 0.01 40 1 0.03 -0.01 -0.01 -0.02 -0.03 0.08 0.01 -0.01 0.04 41 6 0.03 0.01 -0.04 -0.01 0.00 0.01 0.01 0.01 -0.01 42 6 -0.01 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.03 43 8 0.15 0.06 -0.01 0.10 -0.05 0.00 0.03 -0.01 0.03 44 1 -0.04 -0.05 0.12 0.01 -0.02 -0.03 -0.01 -0.05 0.02 45 1 0.00 0.02 -0.06 0.01 0.02 -0.01 -0.01 0.02 0.06 46 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.03 -0.05 0.01 0.01 -0.02 0.00 0.01 -0.01 48 1 0.02 -0.01 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.01 49 1 0.01 0.05 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 50 6 -0.05 0.00 -0.02 -0.05 0.00 -0.01 0.02 0.02 -0.02 51 1 -0.03 0.03 -0.05 -0.06 0.00 -0.05 0.02 0.01 0.00 52 1 -0.13 -0.05 -0.03 -0.09 -0.01 -0.01 0.06 0.04 -0.01 53 1 -0.02 -0.03 0.07 -0.05 0.01 0.03 0.01 0.03 -0.06 54 6 -0.02 -0.05 0.06 0.00 0.00 0.04 -0.01 -0.01 0.00 55 6 0.00 -0.05 0.08 -0.01 0.00 0.05 0.00 -0.01 0.00 56 6 -0.04 -0.03 0.06 -0.01 0.00 0.05 -0.02 -0.01 0.00 57 6 0.02 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.01 -0.06 0.09 -0.01 0.00 0.05 0.00 -0.02 0.00 59 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 60 1 -0.08 -0.04 0.08 -0.01 -0.01 0.07 -0.02 -0.01 0.00 61 6 0.02 0.02 -0.05 0.01 0.01 -0.03 0.00 0.01 0.00 62 1 0.05 0.00 0.05 0.01 0.00 0.01 0.01 0.00 0.00 63 1 -0.02 0.04 -0.07 0.01 0.00 -0.01 -0.02 0.01 0.01 64 1 0.05 0.06 -0.14 0.02 0.01 -0.09 0.00 0.01 0.00 65 6 0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.00 66 6 -0.01 0.00 0.02 0.02 -0.01 0.00 0.02 0.00 -0.01 67 6 -0.02 0.04 -0.03 0.01 -0.02 0.00 0.02 0.00 -0.01 68 1 -0.12 -0.04 0.03 0.04 0.01 -0.02 0.01 -0.01 -0.02 69 1 0.06 0.02 -0.08 -0.03 -0.01 0.03 0.05 0.00 -0.03 70 1 -0.06 0.17 -0.03 0.02 -0.07 -0.01 0.03 0.02 0.01 71 6 0.04 -0.07 -0.04 0.01 -0.01 0.00 0.04 -0.04 0.02 72 1 -0.06 0.04 -0.20 -0.02 0.02 -0.06 0.24 -0.21 0.22 73 1 0.09 0.01 0.19 0.02 0.01 0.07 -0.10 -0.21 -0.22 74 1 0.13 -0.32 -0.09 0.02 -0.09 -0.01 0.00 0.27 0.07 75 6 -0.01 -0.01 0.01 0.00 0.03 0.00 0.02 0.05 0.02 76 1 0.01 -0.05 0.02 -0.19 0.42 -0.03 0.22 -0.25 0.03 77 1 -0.01 0.01 0.04 -0.05 -0.22 -0.30 0.07 0.28 0.28 78 1 -0.03 0.00 -0.03 0.22 -0.05 0.34 -0.22 0.11 -0.22 79 6 -0.02 0.05 0.01 0.01 0.03 -0.01 0.05 0.02 -0.02 80 1 -0.06 0.00 0.05 0.12 0.19 -0.03 0.14 0.14 -0.06 81 1 -0.05 0.14 0.02 0.08 -0.15 0.01 0.12 -0.10 0.03 82 1 0.06 0.04 -0.03 -0.20 0.06 0.00 -0.09 0.04 -0.02 83 6 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.04 0.02 0.00 84 1 0.02 -0.01 0.03 0.03 -0.02 0.01 -0.08 0.07 -0.02 85 1 -0.05 -0.04 0.00 -0.02 0.01 0.00 0.00 0.02 -0.01 86 1 0.00 -0.01 -0.04 0.02 0.01 -0.03 -0.08 -0.03 0.03 87 6 -0.01 0.00 0.01 -0.01 -0.06 -0.03 -0.03 -0.07 0.01 88 1 -0.04 -0.01 0.05 0.00 -0.04 -0.19 -0.12 -0.07 0.07 89 1 -0.03 -0.04 -0.03 0.03 0.02 0.07 -0.01 -0.17 -0.01 90 1 0.02 0.03 0.00 -0.08 -0.20 0.00 -0.01 -0.04 0.01 34 35 36 A A A Frequencies -- 268.2316 276.8224 278.5678 Red. masses -- 2.5658 2.2205 2.7683 Frc consts -- 0.1088 0.1003 0.1266 IR Inten -- 5.9384 7.7236 3.0944 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.03 0.01 -0.01 0.00 -0.01 -0.03 -0.05 -0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 -0.01 0.03 -0.03 -0.01 -0.01 -0.06 0.03 0.00 -0.07 4 8 0.01 0.04 -0.02 -0.03 0.02 0.07 -0.04 -0.05 0.12 5 7 0.00 -0.03 0.03 -0.02 -0.02 0.06 -0.01 -0.01 0.02 6 7 -0.04 -0.02 0.11 0.00 -0.01 -0.05 -0.03 0.03 0.01 7 6 0.00 0.01 -0.03 -0.02 -0.01 -0.03 0.04 -0.02 -0.04 8 6 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.01 0.00 9 6 -0.03 0.00 0.01 -0.05 0.00 0.07 0.04 -0.02 0.04 10 1 -0.04 -0.01 0.03 -0.08 -0.01 0.16 0.03 -0.03 0.07 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.04 0.04 -0.02 0.01 12 6 0.01 0.01 -0.01 0.00 0.00 -0.08 0.03 -0.03 -0.02 13 1 0.02 0.01 -0.01 0.01 0.00 -0.15 0.03 -0.03 -0.02 14 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.02 -0.02 -0.02 15 6 -0.01 0.00 0.02 -0.03 0.00 0.10 -0.01 -0.02 0.03 16 1 -0.03 0.01 0.04 -0.06 0.02 0.20 -0.02 -0.01 0.08 17 6 -0.03 -0.07 0.04 0.00 -0.03 0.04 -0.02 0.01 0.02 18 1 -0.07 -0.13 0.04 0.03 -0.04 0.04 -0.02 -0.02 0.02 19 6 0.04 -0.09 -0.04 0.01 -0.03 0.00 -0.02 0.03 -0.04 20 1 0.00 -0.14 -0.16 0.01 -0.05 -0.02 -0.04 0.02 -0.10 21 1 0.18 -0.06 -0.05 0.02 0.01 0.00 0.04 0.07 -0.05 22 6 0.03 -0.05 0.06 0.01 -0.07 -0.02 -0.04 0.05 0.00 23 1 0.02 0.05 0.05 -0.03 -0.14 -0.02 -0.06 0.08 0.00 24 1 0.02 -0.07 0.15 0.01 -0.05 -0.09 -0.03 0.04 0.02 25 6 0.01 -0.09 0.00 0.03 -0.06 0.04 -0.04 0.05 0.00 26 1 0.03 -0.06 0.00 0.01 -0.01 0.13 -0.04 0.05 0.01 27 1 -0.03 -0.14 0.00 0.10 -0.12 0.06 -0.04 0.03 0.01 28 6 0.03 -0.07 -0.07 0.00 -0.03 -0.03 -0.02 0.04 -0.03 29 1 -0.02 -0.06 -0.20 -0.01 -0.04 -0.07 -0.03 0.03 -0.07 30 1 0.18 -0.07 -0.07 0.04 0.01 -0.04 0.03 0.06 -0.03 31 6 -0.03 -0.03 0.07 -0.01 -0.03 -0.02 -0.03 0.03 0.01 32 1 -0.07 0.03 0.06 -0.06 -0.05 -0.01 -0.05 0.04 0.00 33 6 -0.03 -0.01 0.07 0.00 0.01 -0.06 -0.01 0.02 0.00 34 1 -0.03 -0.01 0.09 0.02 0.02 -0.08 -0.02 0.01 -0.02 35 6 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.01 0.01 0.00 36 6 0.03 0.01 -0.08 -0.02 0.02 0.02 0.03 0.02 -0.03 37 1 0.05 0.01 -0.13 -0.02 0.01 0.04 0.05 0.02 -0.07 38 6 0.01 0.00 -0.01 0.00 0.02 0.03 0.00 0.01 0.02 39 6 -0.01 0.00 0.08 0.03 0.04 -0.02 -0.01 0.01 0.03 40 1 -0.04 -0.01 0.17 0.04 0.05 -0.05 -0.03 0.00 0.05 41 6 0.02 0.02 0.00 0.03 0.04 -0.01 0.00 0.01 0.00 42 6 0.02 0.02 -0.02 0.00 0.03 0.02 -0.01 -0.01 0.04 43 8 -0.01 0.10 -0.01 0.02 0.04 -0.02 -0.08 0.00 -0.04 44 1 0.01 -0.01 0.00 0.00 -0.01 0.06 0.00 0.02 0.03 45 1 0.00 -0.02 0.01 0.00 0.01 -0.06 0.03 0.00 0.02 46 6 0.02 0.01 -0.05 0.01 0.01 -0.03 0.00 0.00 0.02 47 6 0.00 0.04 -0.06 0.00 0.01 -0.02 0.00 -0.03 0.05 48 1 0.04 0.03 -0.09 0.01 0.01 -0.04 -0.02 -0.01 0.03 49 1 0.02 0.07 -0.08 0.01 0.02 -0.03 0.00 -0.02 0.03 50 6 -0.01 0.02 -0.05 -0.02 -0.01 -0.01 0.00 -0.02 0.04 51 1 0.00 0.04 -0.06 -0.02 0.01 -0.04 0.01 -0.01 0.03 52 1 -0.06 0.00 -0.05 -0.06 -0.02 -0.02 -0.01 -0.03 0.04 53 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 -0.04 0.05 54 6 -0.01 -0.03 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 55 6 0.00 -0.03 0.03 0.00 0.00 0.03 0.00 0.03 -0.02 56 6 -0.02 -0.02 0.03 0.00 0.00 0.02 0.03 0.02 -0.02 57 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 58 1 0.01 -0.03 0.03 -0.01 0.00 0.03 -0.01 0.04 -0.02 59 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 60 1 -0.04 -0.02 0.05 0.00 0.00 0.03 0.05 0.03 -0.02 61 6 0.01 0.02 -0.03 0.01 0.00 -0.02 -0.01 -0.01 0.02 62 1 0.03 0.00 0.01 0.00 0.00 0.02 -0.03 0.00 -0.02 63 1 -0.02 0.02 0.00 0.01 0.00 -0.02 0.03 -0.02 0.02 64 1 0.03 0.03 -0.07 0.01 0.00 -0.05 -0.02 -0.03 0.04 65 6 0.01 0.01 -0.01 0.02 0.03 0.00 0.01 0.01 -0.02 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 67 6 0.00 0.02 -0.01 0.04 0.00 -0.01 0.03 0.02 -0.02 68 1 -0.11 -0.08 0.01 0.07 0.02 -0.05 -0.11 -0.10 -0.01 69 1 0.12 -0.03 -0.05 0.03 0.00 0.00 0.18 -0.03 -0.09 70 1 -0.03 0.16 0.01 0.06 -0.03 0.00 0.00 0.20 0.03 71 6 0.01 -0.01 -0.02 0.07 -0.05 0.02 0.04 -0.04 -0.02 72 1 -0.12 0.11 -0.18 0.23 -0.17 0.13 -0.09 0.10 -0.21 73 1 0.09 0.09 0.21 -0.06 -0.19 -0.11 0.11 0.07 0.28 74 1 0.08 -0.27 -0.07 0.06 0.14 0.04 0.15 -0.36 -0.08 75 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.03 0.10 0.06 76 1 0.03 -0.13 0.00 -0.02 0.13 0.00 0.15 0.04 0.05 77 1 0.01 0.05 0.06 0.00 -0.05 -0.05 0.07 0.22 0.15 78 1 -0.06 0.00 -0.11 0.07 -0.01 0.12 -0.12 0.12 0.03 79 6 -0.02 -0.03 0.01 0.03 0.01 -0.01 0.07 0.08 -0.01 80 1 -0.14 -0.18 0.05 0.20 0.24 -0.09 0.04 0.04 0.02 81 1 -0.11 0.14 -0.03 0.16 -0.26 0.04 0.06 0.19 0.04 82 1 0.16 -0.06 0.01 -0.26 0.05 0.02 0.16 0.08 -0.09 83 6 -0.02 0.03 -0.02 -0.06 0.06 0.00 -0.02 0.02 -0.02 84 1 0.05 -0.02 0.05 -0.13 0.14 -0.02 0.05 -0.02 0.05 85 1 -0.13 0.06 0.01 -0.01 0.06 -0.01 -0.13 0.05 0.01 86 1 0.01 0.05 -0.14 -0.14 -0.02 0.06 0.01 0.03 -0.14 87 6 0.01 0.04 0.01 0.01 0.01 -0.02 -0.02 -0.11 -0.01 88 1 0.02 0.02 0.08 0.08 0.02 -0.19 -0.12 -0.09 -0.03 89 1 -0.02 0.02 -0.04 0.04 0.13 0.09 0.00 -0.18 -0.01 90 1 0.05 0.11 -0.01 -0.07 -0.14 0.02 0.01 -0.16 -0.01 37 38 39 A A A Frequencies -- 289.4805 304.6847 312.5498 Red. masses -- 2.1680 1.7117 2.3702 Frc consts -- 0.1070 0.0936 0.1364 IR Inten -- 2.4125 0.5998 5.6480 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.01 0.01 0.00 0.02 0.01 0.01 0.01 0.02 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 -0.01 -0.02 -0.03 -0.04 -0.01 -0.04 0.07 4 8 -0.01 0.05 -0.08 0.01 0.00 0.00 0.06 0.01 -0.04 5 7 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.04 0.00 0.07 6 7 0.00 0.00 -0.04 0.00 0.00 0.02 0.02 0.00 -0.06 7 6 -0.02 -0.01 0.00 -0.02 -0.04 -0.03 0.00 -0.03 0.01 8 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.00 -0.01 9 6 0.00 -0.02 -0.03 -0.01 -0.03 -0.02 0.01 0.04 0.00 10 1 0.00 -0.04 -0.07 -0.01 -0.04 -0.04 0.04 0.07 0.00 11 6 0.01 -0.03 0.00 -0.01 -0.04 -0.01 -0.05 0.06 0.02 12 6 0.00 -0.03 0.03 -0.02 -0.05 0.00 -0.06 0.03 -0.02 13 1 0.00 -0.03 0.05 -0.04 -0.05 0.02 -0.09 0.03 -0.03 14 6 0.00 -0.02 0.01 -0.02 -0.04 -0.01 -0.03 -0.02 -0.04 15 6 0.02 -0.02 -0.04 0.00 -0.02 0.00 -0.03 -0.03 -0.03 16 1 0.04 -0.03 -0.10 0.02 -0.03 0.00 -0.01 -0.04 -0.08 17 6 0.02 -0.01 -0.02 -0.01 0.00 0.02 -0.01 0.01 0.04 18 1 0.05 0.01 -0.02 -0.02 -0.01 0.02 0.05 0.02 0.04 19 6 -0.01 -0.02 0.03 0.01 0.00 -0.01 -0.02 0.01 0.04 20 1 0.01 0.01 0.08 0.00 -0.02 -0.04 0.02 0.00 0.11 21 1 -0.06 -0.04 0.03 0.04 0.03 -0.02 -0.11 0.05 0.04 22 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.07 23 1 0.00 -0.09 -0.01 -0.01 0.00 0.00 -0.06 -0.24 -0.06 24 1 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.02 -0.02 -0.25 25 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.05 -0.01 0.08 26 1 0.00 -0.02 0.03 0.00 0.00 0.02 0.01 0.07 0.27 27 1 0.03 -0.04 0.02 0.01 -0.02 0.01 0.22 -0.13 0.11 28 6 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.06 29 1 0.01 -0.03 0.04 -0.01 -0.01 -0.05 -0.03 0.01 -0.11 30 1 -0.04 -0.01 0.01 0.04 0.00 -0.01 0.03 0.12 -0.07 31 6 0.02 -0.01 -0.03 -0.01 0.00 0.02 -0.03 0.00 -0.05 32 1 0.03 -0.02 -0.03 -0.03 0.01 0.02 -0.10 -0.02 -0.05 33 6 -0.03 0.02 0.00 0.02 -0.01 -0.02 0.01 -0.01 -0.02 34 1 -0.02 0.04 0.01 0.03 -0.01 -0.05 0.01 -0.02 -0.03 35 6 -0.06 0.03 0.01 0.03 -0.01 -0.01 0.01 -0.01 0.04 36 6 -0.06 0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 0.04 37 1 -0.07 0.02 0.03 0.01 -0.01 0.05 0.01 0.00 0.06 38 6 -0.01 0.03 -0.03 0.00 -0.01 0.02 0.03 0.01 -0.03 39 6 0.01 0.04 -0.01 0.01 -0.01 -0.02 0.03 0.01 -0.02 40 1 0.01 0.04 -0.03 0.01 0.00 -0.04 0.04 0.01 -0.05 41 6 0.00 0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 0.03 42 6 -0.03 0.04 -0.02 0.02 -0.01 -0.01 0.02 0.00 0.02 43 8 0.00 -0.07 0.02 0.01 0.06 0.00 0.03 -0.03 0.01 44 1 0.01 0.00 -0.06 -0.02 0.00 0.05 0.04 0.01 -0.07 45 1 0.01 -0.04 0.00 -0.01 -0.03 -0.01 -0.07 0.09 0.06 46 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.04 47 6 0.00 0.00 0.01 0.00 0.02 -0.02 0.01 -0.03 -0.03 48 1 -0.01 0.00 0.00 0.02 0.01 -0.02 0.00 0.02 -0.09 49 1 -0.01 -0.02 0.03 0.00 0.03 -0.04 0.01 -0.03 -0.01 50 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 0.02 -0.07 51 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 0.01 -0.12 52 1 0.02 0.03 0.01 0.01 -0.02 -0.01 -0.05 0.07 -0.03 53 1 -0.01 0.02 -0.02 0.01 0.00 0.01 -0.04 0.03 -0.08 54 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 55 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 56 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.03 57 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 58 1 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.02 0.03 0.03 59 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 60 1 0.01 0.01 0.00 -0.03 -0.02 -0.01 0.02 0.01 0.05 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.03 62 1 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 63 1 0.01 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.01 -0.01 64 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.01 -0.07 65 6 0.02 0.01 0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.02 66 6 0.00 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 -0.01 67 6 0.14 -0.09 -0.01 -0.05 0.01 0.01 -0.02 -0.03 0.02 68 1 0.29 0.03 -0.18 -0.02 0.04 0.05 -0.22 -0.20 0.03 69 1 0.03 -0.07 0.05 -0.10 0.04 0.02 0.20 -0.12 -0.01 70 1 0.24 -0.31 0.03 -0.07 -0.01 -0.03 -0.07 0.20 0.05 71 6 0.06 -0.05 0.07 -0.03 0.03 -0.01 -0.05 0.05 -0.02 72 1 -0.04 0.04 -0.03 0.07 -0.08 0.15 -0.14 0.13 -0.11 73 1 0.10 0.01 0.30 -0.08 -0.05 -0.26 0.02 0.14 0.03 74 1 0.19 -0.24 0.02 -0.12 0.29 0.04 -0.09 -0.07 -0.03 75 6 0.00 0.03 0.03 0.02 0.07 0.06 0.00 0.04 0.00 76 1 -0.02 0.16 0.01 -0.02 0.32 0.03 0.05 -0.02 0.00 77 1 -0.01 -0.03 -0.04 -0.01 -0.05 -0.06 0.03 0.11 0.05 78 1 0.05 0.01 0.14 0.10 0.02 0.30 -0.08 0.06 -0.05 79 6 0.01 0.05 0.00 0.06 0.10 -0.01 0.01 -0.01 -0.01 80 1 -0.13 -0.14 0.06 -0.10 -0.11 0.06 -0.02 -0.06 0.00 81 1 -0.08 0.32 0.00 -0.04 0.45 0.03 -0.01 0.04 -0.02 82 1 0.28 0.02 -0.08 0.38 0.08 -0.16 0.07 -0.02 -0.02 83 6 -0.06 0.04 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 84 1 -0.07 0.08 0.01 -0.04 0.00 -0.03 0.05 -0.03 0.06 85 1 -0.07 0.08 0.01 0.10 -0.08 -0.01 -0.10 0.04 0.03 86 1 -0.10 -0.01 -0.03 0.00 -0.04 0.12 0.02 0.05 -0.09 87 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.03 -0.09 -0.01 88 1 -0.01 0.01 0.09 -0.03 -0.01 0.04 -0.11 -0.08 0.01 89 1 -0.02 -0.03 -0.05 -0.01 -0.05 -0.03 -0.01 -0.16 -0.01 90 1 0.05 0.09 -0.01 0.03 0.02 -0.01 -0.02 -0.09 -0.01 40 41 42 A A A Frequencies -- 317.5950 320.8361 329.3894 Red. masses -- 2.6539 2.5567 2.2679 Frc consts -- 0.1577 0.1551 0.1450 IR Inten -- 17.5780 6.6381 3.6331 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.03 0.00 0.04 0.01 0.00 -0.02 0.02 0.02 2 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.02 0.10 0.02 -0.03 -0.01 -0.04 -0.01 -0.04 4 8 -0.04 -0.03 0.07 -0.01 0.00 -0.03 -0.03 0.00 -0.01 5 7 0.00 -0.01 0.03 -0.03 0.00 0.01 0.02 0.03 0.03 6 7 -0.01 0.01 0.05 0.02 0.00 0.01 0.04 0.00 0.02 7 6 0.03 0.01 0.00 0.02 -0.02 -0.02 -0.04 -0.02 -0.01 8 6 0.03 0.01 -0.03 0.04 0.00 0.00 -0.04 0.00 0.00 9 6 0.02 0.01 0.02 0.01 0.06 0.01 -0.02 -0.01 -0.06 10 1 0.02 0.02 0.04 0.04 0.09 0.05 -0.01 -0.02 -0.12 11 6 0.00 0.02 0.05 -0.04 0.08 -0.01 -0.02 -0.02 -0.01 12 6 0.02 0.02 -0.02 -0.06 0.05 -0.02 -0.04 -0.03 0.04 13 1 0.03 0.02 -0.03 -0.10 0.05 -0.02 -0.05 -0.03 0.08 14 6 0.03 0.02 -0.04 -0.03 0.00 -0.02 -0.02 -0.03 0.00 15 6 0.00 0.01 0.00 -0.04 0.00 0.03 0.03 -0.01 -0.05 16 1 -0.03 0.02 0.02 -0.05 0.01 0.09 0.07 -0.03 -0.13 17 6 -0.02 0.00 0.05 -0.03 0.00 0.03 0.04 0.03 0.03 18 1 -0.05 -0.04 0.05 -0.04 -0.01 0.03 0.03 0.03 0.02 19 6 0.01 0.01 -0.04 0.01 0.00 -0.01 0.02 0.05 0.00 20 1 -0.02 -0.02 -0.13 0.00 -0.03 -0.05 0.01 0.05 -0.02 21 1 0.11 0.06 -0.05 0.05 0.03 -0.01 0.04 0.07 -0.01 22 6 -0.01 0.03 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 23 1 -0.01 0.09 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 24 1 -0.01 0.02 0.07 0.01 0.00 0.00 -0.05 0.01 -0.03 25 6 -0.02 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.04 0.00 26 1 -0.01 -0.01 -0.06 0.01 0.00 0.02 -0.02 -0.06 0.02 27 1 -0.07 0.03 -0.02 0.02 -0.02 0.01 0.01 -0.05 0.01 28 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.05 -0.04 0.00 29 1 -0.01 0.00 -0.07 -0.02 0.01 -0.06 0.04 -0.06 -0.03 30 1 0.08 -0.01 -0.01 0.05 0.00 -0.02 0.09 -0.05 0.00 31 6 -0.02 0.01 0.06 -0.02 0.00 0.03 0.05 0.00 0.03 32 1 -0.05 0.02 0.05 -0.05 -0.01 0.03 0.04 0.00 0.03 33 6 0.04 0.02 -0.09 0.04 0.00 -0.03 0.04 -0.01 0.03 34 1 0.07 0.03 -0.19 0.05 0.01 -0.07 0.04 0.00 0.05 35 6 0.02 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 36 6 -0.02 0.03 0.05 -0.03 0.04 0.03 -0.01 0.04 -0.01 37 1 -0.03 0.03 0.11 -0.03 0.05 0.08 0.01 0.05 -0.01 38 6 -0.04 0.03 0.05 -0.05 0.04 0.01 -0.03 0.04 -0.01 39 6 -0.01 0.03 -0.08 -0.04 0.02 -0.05 -0.06 0.00 0.00 40 1 0.00 0.04 -0.15 -0.04 0.03 -0.10 -0.08 0.00 0.00 41 6 -0.01 -0.01 -0.04 -0.04 -0.02 -0.02 -0.04 -0.04 -0.01 42 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 -0.01 43 8 -0.01 0.01 -0.03 0.03 0.10 0.00 -0.03 0.02 0.00 44 1 -0.07 0.04 0.12 -0.06 0.06 0.02 -0.04 0.07 -0.02 45 1 -0.02 0.01 0.11 -0.05 0.12 -0.01 -0.01 -0.03 -0.02 46 6 0.01 -0.01 -0.06 0.00 0.03 0.02 0.01 -0.01 -0.04 47 6 0.01 -0.07 -0.04 -0.01 0.08 0.02 0.01 -0.04 -0.03 48 1 -0.05 -0.01 -0.08 0.07 0.03 0.03 -0.02 0.00 -0.07 49 1 0.02 -0.06 -0.02 -0.01 0.10 -0.03 0.01 -0.03 -0.03 50 6 -0.07 0.01 -0.12 0.06 -0.01 0.10 -0.03 0.01 -0.08 51 1 -0.07 0.01 -0.23 0.07 0.00 0.21 -0.03 0.01 -0.14 52 1 -0.14 0.08 -0.05 0.10 -0.11 0.03 -0.06 0.06 -0.04 53 1 -0.07 0.01 -0.11 0.08 -0.03 0.13 -0.03 0.01 -0.09 54 6 0.02 0.04 0.02 -0.03 -0.06 -0.02 0.01 0.02 0.01 55 6 0.00 0.04 0.05 0.01 -0.05 -0.03 0.00 0.02 0.02 56 6 0.04 0.03 0.06 -0.05 -0.04 -0.05 0.02 0.01 0.03 57 6 -0.01 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.02 58 1 -0.03 0.07 0.04 0.04 -0.09 -0.02 -0.01 0.03 0.02 59 6 0.05 -0.01 0.00 -0.05 0.01 0.00 0.02 0.00 0.00 60 1 0.07 0.03 0.08 -0.08 -0.04 -0.07 0.03 0.01 0.04 61 6 0.03 -0.01 -0.03 -0.01 0.02 0.02 0.01 -0.01 -0.02 62 1 -0.04 0.00 0.04 0.06 0.00 -0.03 -0.02 0.00 0.02 63 1 0.07 -0.03 -0.02 -0.08 0.03 0.01 0.04 -0.01 -0.01 64 1 0.03 -0.03 -0.10 -0.01 0.04 0.07 0.02 -0.01 -0.05 65 6 0.00 -0.02 -0.01 -0.02 -0.03 0.01 -0.02 -0.04 -0.01 66 6 -0.01 0.01 -0.03 0.02 -0.02 0.01 0.00 0.01 0.01 67 6 0.03 -0.02 -0.01 0.04 -0.04 -0.01 0.01 -0.02 -0.01 68 1 0.21 0.13 -0.07 0.29 0.17 -0.10 0.06 0.03 -0.02 69 1 -0.13 0.05 0.03 -0.18 0.05 0.05 -0.04 0.01 -0.02 70 1 0.10 -0.23 -0.02 0.14 -0.34 -0.01 0.03 -0.07 0.00 71 6 0.02 0.00 0.04 -0.01 0.01 0.05 -0.01 0.00 0.01 72 1 0.01 -0.03 0.12 -0.15 0.11 -0.03 -0.09 0.07 -0.07 73 1 0.01 -0.01 0.02 0.07 0.12 0.24 0.04 0.06 0.14 74 1 0.06 0.07 0.04 0.09 -0.17 0.01 0.04 -0.15 -0.02 75 6 -0.02 0.01 -0.04 0.00 -0.02 0.00 0.04 0.00 0.05 76 1 0.00 -0.06 -0.03 0.04 -0.13 0.00 0.14 -0.08 0.05 77 1 -0.01 0.05 0.00 0.01 0.04 0.06 0.03 0.05 0.16 78 1 -0.06 0.03 -0.11 -0.06 0.01 -0.10 -0.02 0.02 -0.01 79 6 -0.03 -0.06 -0.02 0.00 -0.02 0.01 0.04 0.09 0.00 80 1 -0.16 -0.24 0.02 0.01 0.00 0.01 0.27 0.40 -0.09 81 1 -0.13 0.10 -0.08 0.01 -0.05 0.00 0.22 -0.22 0.09 82 1 0.16 -0.10 0.02 -0.04 -0.01 0.02 -0.32 0.15 -0.04 83 6 0.02 -0.04 0.02 0.04 -0.05 0.01 0.08 -0.09 0.01 84 1 -0.06 0.03 -0.05 0.02 -0.05 -0.02 0.14 -0.16 0.04 85 1 0.16 -0.10 -0.02 0.09 -0.09 0.00 0.04 -0.12 0.02 86 1 -0.01 -0.07 0.18 0.05 -0.03 0.08 0.16 0.00 -0.02 87 6 -0.02 0.01 0.01 -0.03 -0.12 -0.02 0.01 0.03 0.03 88 1 -0.06 0.00 0.15 -0.09 -0.09 -0.11 0.04 0.03 -0.02 89 1 -0.04 -0.08 -0.07 0.01 -0.11 0.04 0.03 0.07 0.08 90 1 0.03 0.14 -0.02 -0.06 -0.22 0.00 -0.04 0.00 0.04 43 44 45 A A A Frequencies -- 333.0646 339.8929 344.3843 Red. masses -- 2.3818 2.7331 2.4060 Frc consts -- 0.1557 0.1860 0.1681 IR Inten -- 0.3292 2.8013 0.3433 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.03 -0.03 0.01 -0.02 0.00 -0.01 0.03 0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.06 0.07 -0.05 -0.08 0.13 -0.01 0.03 0.01 4 8 -0.03 -0.02 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.00 5 7 0.01 0.02 0.02 0.01 0.01 -0.02 0.00 0.00 -0.05 6 7 0.00 0.00 -0.01 0.04 -0.01 -0.03 0.03 0.00 -0.03 7 6 0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.01 0.01 0.01 8 6 0.01 0.01 -0.02 -0.03 0.01 -0.04 -0.01 0.00 0.00 9 6 0.02 0.00 -0.04 -0.06 -0.03 0.07 -0.04 0.02 0.07 10 1 0.03 0.01 -0.09 -0.09 -0.05 0.13 -0.05 0.02 0.14 11 6 -0.01 -0.01 0.04 -0.03 -0.04 0.02 -0.01 0.03 -0.02 12 6 -0.01 -0.01 0.02 0.01 -0.04 -0.09 0.00 0.03 -0.06 13 1 -0.03 -0.01 0.06 0.04 -0.03 -0.18 0.02 0.03 -0.13 14 6 0.01 -0.01 -0.05 -0.02 -0.02 -0.01 -0.02 0.02 0.04 15 6 0.02 0.01 -0.04 -0.01 0.02 0.08 -0.02 0.02 0.07 16 1 0.03 0.00 -0.07 -0.01 0.04 0.21 -0.04 0.03 0.15 17 6 0.00 0.03 0.06 0.03 0.03 0.00 0.03 0.01 -0.07 18 1 0.01 0.05 0.06 0.03 0.03 0.00 0.06 0.04 -0.07 19 6 -0.03 0.06 0.03 0.02 0.05 -0.02 0.00 -0.01 0.03 20 1 -0.01 0.05 0.06 0.00 0.05 -0.06 0.02 0.03 0.11 21 1 -0.09 0.13 0.02 0.06 0.06 -0.02 -0.08 -0.08 0.04 22 6 -0.03 -0.01 -0.07 -0.01 0.04 0.01 0.01 -0.02 0.00 23 1 -0.09 -0.18 -0.06 0.01 0.10 0.01 0.03 -0.04 0.00 24 1 -0.02 0.03 -0.24 -0.04 0.04 0.07 0.01 -0.02 -0.01 25 6 0.03 0.00 0.07 -0.01 -0.01 -0.03 0.01 -0.02 0.00 26 1 -0.04 0.05 0.26 -0.02 -0.05 -0.09 0.01 -0.01 0.01 27 1 0.19 -0.13 0.11 -0.06 0.04 -0.04 0.02 -0.01 0.00 28 6 0.04 0.03 -0.07 0.03 -0.02 0.03 -0.01 -0.01 0.02 29 1 -0.02 0.00 -0.22 0.05 -0.03 0.07 0.03 -0.01 0.11 30 1 0.18 0.11 -0.09 -0.01 -0.06 0.04 -0.11 -0.02 0.02 31 6 -0.01 0.00 0.01 0.05 0.00 0.01 0.03 0.00 -0.06 32 1 -0.09 0.00 0.01 0.07 -0.03 0.01 0.08 0.01 -0.06 33 6 -0.03 -0.01 0.09 0.02 0.00 0.02 -0.01 -0.02 0.10 34 1 -0.06 -0.01 0.20 0.01 0.01 0.07 -0.04 -0.03 0.20 35 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.03 36 6 0.02 0.01 -0.08 -0.02 0.01 0.00 0.04 0.03 -0.06 37 1 0.05 0.02 -0.15 -0.03 0.01 0.02 0.08 0.05 -0.14 38 6 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 0.03 -0.02 39 6 -0.04 -0.02 0.08 -0.02 -0.01 -0.01 -0.06 -0.01 0.08 40 1 -0.07 -0.03 0.16 -0.04 -0.01 -0.01 -0.10 -0.02 0.16 41 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 42 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.03 0.01 -0.02 0.00 43 8 0.03 0.02 -0.03 0.06 0.01 0.00 0.00 -0.02 0.02 44 1 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.00 0.05 -0.05 45 1 -0.03 0.00 0.09 -0.03 -0.04 0.04 0.00 0.03 -0.05 46 6 0.00 0.00 0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 47 6 -0.01 0.01 0.02 0.00 0.05 0.01 0.01 -0.04 -0.02 48 1 0.00 -0.01 0.05 0.07 0.05 -0.06 -0.07 -0.05 0.06 49 1 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.05 -0.01 50 6 0.01 -0.02 0.04 0.03 0.01 0.05 -0.03 0.00 -0.06 51 1 0.01 -0.01 0.07 0.04 0.01 0.11 -0.04 -0.02 -0.10 52 1 0.01 -0.05 0.02 0.06 -0.04 0.02 -0.04 0.03 -0.03 53 1 0.02 -0.02 0.07 0.04 0.00 0.06 -0.04 0.01 -0.07 54 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 55 6 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 56 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 0.01 0.02 57 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 58 1 0.01 -0.02 -0.01 0.00 -0.04 0.01 0.00 0.03 -0.02 59 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.02 -0.01 -0.01 60 1 -0.01 -0.01 -0.02 -0.05 -0.02 -0.01 0.03 0.01 0.03 61 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 62 1 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.02 63 1 -0.02 0.01 0.00 -0.04 0.02 0.01 0.03 -0.01 -0.02 64 1 -0.01 0.01 0.03 -0.01 0.03 -0.01 0.01 -0.02 0.00 65 6 0.00 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.03 -0.03 66 6 -0.02 0.02 -0.01 -0.02 0.04 -0.07 0.01 -0.01 -0.02 67 6 0.00 0.08 -0.02 0.06 -0.03 0.00 -0.03 0.08 -0.02 68 1 0.15 0.22 0.02 -0.16 -0.22 -0.03 0.19 0.27 0.04 69 1 -0.17 0.18 -0.04 0.33 -0.12 -0.09 -0.27 0.21 -0.03 70 1 0.03 -0.06 -0.04 0.04 0.24 0.10 0.01 -0.13 -0.05 71 6 0.06 -0.06 0.01 0.01 0.01 0.02 0.02 -0.05 0.01 72 1 0.14 -0.13 0.08 0.02 -0.01 0.07 0.05 -0.08 0.05 73 1 -0.03 -0.15 -0.01 0.00 0.00 0.00 -0.02 -0.09 0.00 74 1 0.10 0.03 0.02 0.03 0.06 0.03 0.06 0.00 0.01 75 6 -0.02 -0.02 -0.02 0.00 0.11 0.01 0.01 0.06 0.02 76 1 -0.03 -0.02 -0.01 0.16 0.05 -0.01 0.08 0.05 0.01 77 1 -0.04 -0.07 -0.02 0.02 0.22 0.15 0.02 0.11 0.07 78 1 0.04 -0.03 -0.02 -0.14 0.13 -0.02 -0.08 0.06 0.04 79 6 -0.04 0.02 -0.01 0.04 -0.03 -0.07 0.07 -0.07 -0.02 80 1 -0.06 0.02 0.02 0.06 -0.06 -0.16 -0.03 -0.24 -0.06 81 1 -0.06 0.04 -0.02 0.07 -0.05 -0.04 0.02 0.08 -0.01 82 1 -0.03 0.02 -0.02 0.07 -0.04 -0.03 0.28 -0.11 0.00 83 6 0.00 0.01 -0.03 0.02 -0.02 0.01 0.04 -0.05 -0.04 84 1 -0.04 0.03 -0.08 0.11 -0.08 0.10 0.01 -0.07 -0.10 85 1 0.05 0.03 -0.05 -0.12 0.00 0.05 0.11 -0.05 -0.06 86 1 -0.02 -0.01 0.00 0.07 0.03 -0.12 0.06 -0.03 0.02 87 6 -0.01 0.07 0.03 -0.02 0.09 0.00 -0.01 -0.08 -0.05 88 1 -0.02 0.04 0.20 -0.01 0.07 0.14 -0.06 -0.06 -0.15 89 1 -0.04 -0.01 -0.05 -0.03 0.04 -0.04 0.00 -0.07 -0.02 90 1 0.03 0.22 0.00 -0.02 0.22 -0.01 -0.02 -0.19 -0.04 46 47 48 A A A Frequencies -- 355.7750 363.3495 371.5256 Red. masses -- 2.9000 2.0034 1.7851 Frc consts -- 0.2163 0.1558 0.1452 IR Inten -- 1.7844 3.5291 9.8037 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 -0.01 0.01 -0.04 0.00 -0.02 0.02 -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 -0.01 -0.04 -0.01 0.01 0.03 -0.02 0.01 0.01 -0.01 4 8 -0.05 0.03 0.01 -0.06 0.01 0.03 0.03 -0.05 -0.02 5 7 0.01 0.05 0.05 0.01 -0.01 -0.03 0.00 0.00 -0.01 6 7 0.07 -0.04 -0.07 -0.01 0.02 0.04 -0.01 -0.01 0.03 7 6 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.01 0.02 -0.01 8 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.00 -0.02 9 6 0.00 0.07 -0.04 0.01 0.03 -0.01 0.00 -0.03 -0.03 10 1 0.03 0.10 -0.06 0.02 0.03 -0.02 -0.02 -0.04 -0.02 11 6 -0.05 0.08 -0.01 0.02 0.03 -0.01 0.02 -0.04 -0.01 12 6 -0.08 0.05 0.01 0.01 0.03 0.02 0.02 -0.01 0.03 13 1 -0.14 0.05 0.05 0.00 0.03 0.02 0.04 -0.02 0.07 14 6 -0.03 0.00 -0.03 0.01 0.02 0.02 0.01 0.02 0.01 15 6 0.01 0.03 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.01 16 1 0.04 0.02 -0.03 0.01 0.00 -0.04 -0.01 0.01 -0.03 17 6 0.03 0.06 0.05 0.02 0.01 0.00 -0.02 -0.01 -0.03 18 1 0.02 0.03 0.05 0.01 0.03 -0.01 -0.01 -0.01 -0.03 19 6 0.05 0.09 -0.04 -0.01 0.01 0.02 -0.04 -0.02 0.01 20 1 0.01 0.05 -0.17 0.00 0.04 0.07 -0.01 -0.01 0.08 21 1 0.18 0.16 -0.06 -0.06 0.01 0.03 -0.10 -0.05 0.02 22 6 0.01 0.08 0.02 -0.02 -0.03 -0.02 0.00 0.02 -0.01 23 1 0.04 0.20 0.01 -0.04 -0.11 -0.01 -0.01 -0.01 -0.01 24 1 -0.07 0.07 0.13 -0.03 -0.01 -0.10 0.04 0.01 -0.03 25 6 0.01 -0.03 -0.05 0.00 -0.03 0.03 0.00 0.05 0.01 26 1 -0.01 -0.12 -0.15 -0.02 -0.02 0.09 0.00 0.07 0.05 27 1 -0.08 0.05 -0.07 0.05 -0.08 0.04 0.04 0.04 0.02 28 6 0.07 -0.06 0.06 0.03 -0.02 -0.03 -0.03 0.05 -0.01 29 1 0.08 -0.04 0.10 0.02 -0.05 -0.09 -0.03 0.06 -0.01 30 1 0.04 -0.14 0.07 0.11 0.01 -0.04 -0.04 0.09 -0.02 31 6 0.07 -0.03 0.05 0.02 0.01 0.01 -0.03 0.01 -0.03 32 1 0.06 -0.11 0.06 0.02 0.05 0.01 -0.02 0.03 -0.03 33 6 0.01 -0.02 0.04 -0.01 0.04 0.03 0.02 -0.03 -0.01 34 1 -0.01 0.00 0.16 -0.02 0.04 0.07 0.03 -0.03 -0.05 35 6 -0.05 -0.02 -0.01 -0.01 0.04 -0.04 0.01 -0.03 0.01 36 6 -0.04 -0.06 -0.03 -0.02 0.06 -0.02 0.01 0.00 0.01 37 1 -0.06 -0.09 -0.05 -0.02 0.06 0.00 0.03 0.02 0.01 38 6 0.00 -0.08 -0.03 -0.02 0.05 0.03 -0.03 0.01 -0.02 39 6 0.01 -0.05 0.01 -0.02 0.03 0.00 -0.05 -0.01 -0.02 40 1 0.02 -0.05 0.04 -0.04 0.03 0.03 -0.07 -0.01 -0.03 41 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.03 -0.03 -0.02 42 6 -0.04 0.01 -0.01 -0.02 0.02 -0.04 0.00 -0.04 0.00 43 8 -0.06 0.00 0.00 0.00 -0.02 -0.01 0.00 0.05 0.01 44 1 0.02 -0.11 -0.04 -0.04 0.05 0.08 -0.04 0.04 -0.02 45 1 -0.07 0.10 0.01 0.02 0.03 -0.03 0.02 -0.06 0.00 46 6 0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.04 47 6 0.00 -0.03 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 48 1 -0.01 -0.01 -0.03 0.03 0.02 -0.03 0.03 0.03 -0.07 49 1 0.00 -0.02 0.00 0.00 0.01 0.03 0.01 0.01 -0.02 50 6 -0.01 0.01 -0.03 0.01 0.01 0.03 0.00 0.01 -0.02 51 1 0.00 0.02 -0.05 0.02 0.02 0.04 0.01 0.01 -0.03 52 1 -0.02 0.04 0.00 0.02 0.00 0.02 0.00 0.02 -0.01 53 1 0.00 0.00 -0.05 0.02 0.00 0.02 0.00 0.01 -0.03 54 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 55 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 56 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 57 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 58 1 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.02 59 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 60 1 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 61 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 62 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 63 1 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 64 1 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 65 6 0.01 0.02 0.00 0.03 -0.02 -0.01 -0.02 -0.01 -0.01 66 6 0.00 -0.02 0.02 0.01 -0.01 0.02 -0.02 0.01 -0.01 67 6 0.03 0.03 -0.01 0.03 -0.07 -0.01 0.06 0.05 -0.02 68 1 -0.06 -0.05 0.00 -0.19 -0.26 -0.02 0.02 0.01 -0.04 69 1 0.15 0.00 -0.06 0.26 -0.18 -0.03 0.16 0.06 -0.13 70 1 0.02 0.16 0.04 -0.02 0.16 0.02 0.11 0.15 0.09 71 6 0.03 -0.01 0.02 0.04 -0.01 0.00 0.02 0.02 0.07 72 1 0.10 -0.07 0.09 0.14 -0.12 0.15 0.00 -0.01 0.16 73 1 -0.02 -0.08 -0.04 -0.03 -0.10 -0.20 0.01 0.00 0.09 74 1 0.04 0.09 0.03 -0.01 0.23 0.04 0.11 0.09 0.06 75 6 0.00 -0.06 0.00 -0.02 -0.02 -0.03 0.01 -0.02 0.02 76 1 -0.07 0.03 0.00 -0.12 0.05 -0.02 0.05 -0.04 0.01 77 1 -0.02 -0.14 -0.08 -0.01 -0.06 -0.14 0.00 -0.01 0.06 78 1 0.10 -0.08 0.06 0.04 -0.03 0.02 0.01 -0.01 0.00 79 6 -0.02 0.00 0.02 -0.02 -0.04 0.03 -0.01 0.00 -0.01 80 1 -0.11 -0.11 0.08 -0.12 -0.16 0.07 -0.07 -0.08 0.01 81 1 -0.09 0.15 0.00 -0.10 0.08 -0.02 -0.05 0.10 -0.01 82 1 0.13 -0.02 -0.02 0.12 -0.07 0.05 0.10 -0.02 -0.02 83 6 -0.07 0.06 -0.02 0.09 -0.08 0.05 -0.04 0.01 -0.02 84 1 -0.07 0.09 0.01 0.22 -0.17 0.20 -0.01 0.00 0.02 85 1 -0.11 0.11 0.00 -0.09 -0.15 0.10 -0.11 0.04 0.00 86 1 -0.11 0.01 -0.08 0.18 0.02 -0.06 -0.04 0.00 -0.09 87 6 -0.03 -0.09 0.00 0.01 -0.04 -0.02 -0.02 0.04 0.03 88 1 -0.04 -0.06 -0.19 0.03 -0.02 -0.18 0.18 0.08 -0.38 89 1 0.02 -0.02 0.12 0.03 0.05 0.06 0.10 0.34 0.36 90 1 -0.12 -0.26 0.04 -0.04 -0.18 0.01 -0.32 -0.28 0.13 49 50 51 A A A Frequencies -- 375.6286 380.4058 382.3772 Red. masses -- 1.8563 1.9304 2.4827 Frc consts -- 0.1543 0.1646 0.2139 IR Inten -- 8.8382 11.5848 0.5975 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.01 -0.03 -0.04 0.00 -0.02 0.00 -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 -0.02 -0.02 0.08 -0.02 0.03 0.00 -0.01 0.04 0.00 4 8 0.00 0.03 0.01 0.01 -0.02 -0.02 0.00 -0.04 0.03 5 7 0.02 0.00 -0.05 0.01 0.01 -0.02 0.02 0.02 -0.04 6 7 -0.02 0.01 0.02 -0.01 0.00 0.07 0.00 -0.01 0.04 7 6 0.00 0.01 -0.03 -0.03 0.01 0.06 -0.03 0.03 0.07 8 6 0.00 0.01 -0.06 -0.02 0.00 0.04 -0.05 0.01 0.05 9 6 0.00 -0.01 -0.04 -0.01 0.00 0.00 -0.03 -0.01 0.00 10 1 -0.02 -0.02 -0.02 0.00 0.00 -0.04 -0.03 -0.02 -0.05 11 6 -0.01 -0.01 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 12 6 0.01 0.00 0.01 0.00 0.01 0.02 0.01 0.02 0.02 13 1 0.01 0.00 0.06 0.01 0.01 -0.02 0.04 0.01 -0.02 14 6 0.02 0.02 -0.04 -0.01 0.01 0.05 -0.02 0.04 0.06 15 6 0.01 0.03 0.02 0.02 0.00 -0.06 0.02 0.03 -0.06 16 1 -0.02 0.05 0.13 0.05 -0.03 -0.15 0.04 0.01 -0.14 17 6 0.01 0.01 0.02 0.01 0.02 0.03 -0.01 0.02 0.01 18 1 -0.03 0.03 0.01 -0.03 0.04 0.02 -0.05 0.05 0.01 19 6 0.02 0.01 0.01 0.01 0.04 0.01 -0.01 0.03 0.02 20 1 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 0.03 0.05 21 1 0.03 0.03 0.00 0.01 0.06 0.01 -0.06 0.05 0.02 22 6 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.03 23 1 0.00 -0.05 0.00 -0.01 -0.04 -0.01 -0.01 -0.03 -0.03 24 1 -0.03 -0.01 -0.03 -0.03 0.01 -0.05 -0.01 0.03 -0.07 25 6 0.01 -0.04 0.00 0.01 -0.03 0.01 0.03 -0.01 0.02 26 1 0.00 -0.04 0.02 -0.01 -0.04 0.03 -0.01 -0.01 0.08 27 1 0.01 -0.05 0.01 0.03 -0.05 0.01 0.08 -0.05 0.03 28 6 0.03 -0.03 -0.01 0.05 -0.03 -0.01 0.05 -0.01 -0.02 29 1 0.01 -0.04 -0.06 0.03 -0.05 -0.08 0.01 -0.01 -0.11 30 1 0.09 -0.04 -0.01 0.13 -0.03 -0.01 0.14 0.00 -0.02 31 6 0.01 0.00 0.03 0.02 0.00 0.05 0.01 -0.01 0.04 32 1 0.00 0.00 0.03 0.01 0.02 0.05 0.00 0.00 0.04 33 6 -0.02 0.02 -0.01 0.03 0.00 -0.05 0.01 -0.03 0.03 34 1 -0.02 0.02 -0.01 0.06 0.01 -0.18 -0.02 -0.04 0.08 35 6 0.01 0.02 -0.02 0.00 -0.01 0.03 0.04 -0.03 -0.05 36 6 0.01 -0.02 0.00 0.00 -0.01 0.02 0.02 -0.05 0.00 37 1 -0.02 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.06 0.05 38 6 0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 -0.05 0.02 39 6 0.05 0.00 0.01 -0.01 -0.02 -0.01 0.02 -0.03 -0.04 40 1 0.07 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 -0.01 41 6 0.04 0.03 0.01 -0.03 -0.03 0.05 0.02 0.00 -0.06 42 6 0.02 0.03 0.00 -0.02 -0.03 0.05 0.03 -0.02 -0.04 43 8 0.02 -0.05 -0.01 0.03 0.00 -0.02 0.01 0.01 -0.01 44 1 0.03 -0.05 0.05 0.01 0.01 -0.05 -0.03 -0.05 0.10 45 1 -0.02 -0.03 0.09 0.03 0.00 -0.08 0.03 -0.03 -0.10 46 6 -0.01 -0.01 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 48 1 -0.03 -0.03 0.09 0.04 0.03 -0.04 -0.01 -0.01 0.02 49 1 -0.01 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 0.00 50 6 -0.01 -0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 51 1 -0.01 -0.02 0.03 0.01 0.00 0.03 0.00 0.00 0.00 52 1 -0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 53 1 -0.01 -0.01 0.04 0.01 0.00 0.03 0.00 0.00 0.01 54 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 55 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 57 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 0.00 0.01 59 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 61 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 63 1 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.01 64 1 -0.01 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.01 0.01 0.00 -0.01 -0.01 0.03 -0.01 0.02 -0.03 66 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.03 0.00 0.00 67 6 -0.06 -0.04 0.01 0.04 0.05 0.03 -0.02 -0.02 -0.04 68 1 0.02 0.03 0.01 -0.06 -0.04 0.06 0.09 0.08 -0.09 69 1 -0.18 -0.03 0.12 0.18 0.04 -0.09 -0.15 0.01 0.05 70 1 -0.09 -0.18 -0.09 0.05 0.22 0.12 0.00 -0.19 -0.09 71 6 -0.03 0.02 -0.05 -0.02 -0.04 -0.01 0.01 0.11 0.04 72 1 -0.08 0.08 -0.15 -0.01 -0.01 -0.08 -0.11 0.14 0.09 73 1 0.03 0.08 -0.01 -0.02 -0.04 0.04 0.08 0.19 0.11 74 1 -0.08 -0.10 -0.06 -0.03 -0.12 -0.01 0.09 0.10 0.02 75 6 0.04 0.00 0.05 -0.02 0.04 -0.01 -0.02 0.02 0.03 76 1 0.19 -0.12 0.04 -0.04 0.04 -0.01 0.02 0.04 0.02 77 1 0.01 0.05 0.22 0.01 0.08 -0.04 -0.02 0.05 0.06 78 1 -0.02 0.02 -0.04 -0.07 0.04 -0.01 -0.06 0.02 0.06 79 6 0.01 0.01 -0.02 0.04 -0.05 0.01 0.10 -0.06 -0.01 80 1 -0.03 -0.05 -0.02 0.02 -0.10 -0.04 0.16 -0.07 -0.16 81 1 -0.01 0.09 0.00 0.04 -0.04 0.02 0.19 -0.13 0.09 82 1 0.10 0.00 -0.05 0.09 -0.07 0.06 0.11 -0.07 0.05 83 6 -0.01 0.01 0.02 0.01 0.03 -0.07 -0.13 0.03 0.07 84 1 -0.06 0.06 -0.02 -0.26 0.14 -0.41 -0.01 0.08 0.29 85 1 0.07 -0.03 0.00 0.43 0.09 -0.18 -0.38 -0.02 0.13 86 1 -0.04 -0.02 0.11 -0.11 -0.09 0.24 -0.14 0.01 -0.10 87 6 -0.04 0.01 0.04 0.01 -0.01 -0.05 0.00 -0.01 -0.09 88 1 0.11 0.05 -0.33 0.03 0.00 -0.14 -0.05 -0.01 -0.06 89 1 0.10 0.25 0.36 0.00 0.05 -0.04 -0.07 -0.04 -0.21 90 1 -0.33 -0.27 0.14 0.04 -0.10 -0.04 0.15 -0.01 -0.12 52 53 54 A A A Frequencies -- 391.0380 394.2922 397.1026 Red. masses -- 2.5917 2.7013 1.8601 Frc consts -- 0.2335 0.2474 0.1728 IR Inten -- 5.5313 4.2495 7.2739 Atom AN X Y Z X Y Z X Y Z 1 25 0.05 -0.03 0.04 0.01 0.02 -0.04 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 0.02 -0.07 -0.07 0.00 0.00 0.02 -0.01 0.04 0.03 4 8 -0.04 0.04 0.00 0.00 0.00 0.04 -0.01 -0.02 0.03 5 7 0.00 -0.02 0.01 -0.04 0.01 0.16 -0.01 0.01 0.04 6 7 0.01 0.00 0.01 0.02 0.01 -0.14 0.02 -0.01 -0.09 7 6 0.00 -0.06 0.02 -0.02 -0.02 0.08 0.00 0.04 -0.01 8 6 0.03 -0.01 0.03 0.00 0.00 0.04 -0.02 0.01 -0.02 9 6 0.03 0.01 0.04 0.02 -0.01 -0.03 -0.02 -0.01 -0.03 10 1 0.03 0.03 0.06 0.04 0.00 -0.10 -0.02 -0.02 -0.04 11 6 0.02 0.01 -0.04 0.01 -0.01 0.00 -0.01 -0.02 0.02 12 6 -0.03 -0.04 -0.01 -0.01 -0.02 0.03 0.02 0.02 0.01 13 1 -0.06 -0.03 -0.07 -0.01 -0.02 0.01 0.04 0.01 0.04 14 6 -0.03 -0.07 0.06 -0.01 -0.02 0.04 0.02 0.05 -0.03 15 6 0.01 -0.06 0.00 0.02 -0.05 -0.11 -0.01 0.03 -0.01 16 1 0.05 -0.08 -0.06 0.07 -0.12 -0.40 -0.03 0.03 -0.05 17 6 0.02 0.00 -0.03 -0.03 -0.02 0.07 -0.02 -0.01 0.00 18 1 0.05 -0.01 -0.03 0.01 -0.10 0.08 0.01 -0.03 0.00 19 6 -0.04 0.02 0.00 0.05 -0.04 -0.04 0.00 -0.03 -0.01 20 1 -0.02 0.05 0.07 0.00 -0.10 -0.20 0.00 -0.04 -0.03 21 1 -0.11 -0.01 0.01 0.22 0.02 -0.06 0.03 -0.03 -0.01 22 6 -0.03 0.03 -0.02 0.02 -0.02 0.04 0.02 0.00 0.01 23 1 -0.05 0.01 -0.02 0.04 0.06 0.04 0.03 0.03 0.01 24 1 -0.01 0.03 -0.04 0.02 -0.04 0.12 0.03 -0.01 0.05 25 6 -0.02 0.04 0.01 -0.02 0.00 -0.03 0.01 0.01 -0.01 26 1 -0.04 0.03 0.03 0.04 0.00 -0.12 0.02 0.02 -0.02 27 1 0.00 0.03 0.02 -0.11 0.05 -0.05 -0.01 0.02 -0.01 28 6 0.01 0.03 -0.01 -0.07 -0.01 0.02 -0.04 0.01 0.01 29 1 0.02 0.01 -0.02 -0.05 0.03 0.09 -0.02 0.04 0.06 30 1 0.02 0.06 -0.01 -0.14 -0.04 0.03 -0.10 0.00 0.01 31 6 0.02 0.01 -0.03 -0.06 -0.01 0.00 -0.02 -0.01 -0.03 32 1 0.04 0.03 -0.03 -0.11 -0.10 0.01 -0.03 -0.05 -0.02 33 6 -0.03 0.02 0.06 -0.01 -0.01 0.00 -0.02 -0.02 0.07 34 1 -0.04 0.04 0.16 -0.06 -0.03 0.12 -0.09 -0.04 0.27 35 6 -0.03 0.03 -0.05 0.02 0.00 0.01 0.04 0.00 -0.04 36 6 -0.03 -0.02 -0.04 0.02 0.03 0.01 0.03 0.03 -0.03 37 1 -0.05 -0.04 -0.05 0.04 0.05 0.01 0.05 0.05 -0.03 38 6 0.00 -0.04 0.02 0.01 0.04 0.00 -0.02 0.03 0.03 39 6 0.02 -0.01 0.03 0.00 0.03 0.01 -0.03 0.01 0.03 40 1 0.03 -0.02 0.08 -0.01 0.03 0.02 -0.06 0.01 0.06 41 6 0.03 0.03 -0.02 0.01 0.01 0.01 0.00 0.00 -0.03 42 6 -0.01 0.05 -0.06 0.02 0.00 0.02 0.03 -0.01 -0.04 43 8 -0.06 0.03 0.02 0.04 -0.02 -0.04 0.01 -0.02 0.00 44 1 0.00 -0.08 0.06 0.01 0.05 -0.01 -0.04 0.04 0.08 45 1 0.02 0.06 -0.10 0.02 0.00 -0.03 -0.01 -0.04 0.05 46 6 0.01 0.01 -0.04 0.00 0.01 0.01 0.02 0.02 -0.05 47 6 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.01 0.01 0.03 48 1 0.02 0.03 -0.09 0.00 0.00 0.03 0.06 0.05 -0.11 49 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 0.04 50 6 0.01 0.02 -0.02 0.00 -0.01 0.03 0.02 0.02 0.02 51 1 0.02 0.03 -0.02 0.00 -0.01 0.04 0.03 0.04 0.04 52 1 0.01 0.04 0.00 0.00 -0.03 0.01 0.03 0.03 0.03 53 1 0.02 0.00 -0.05 0.01 -0.01 0.05 0.03 0.00 0.00 54 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.03 55 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.03 56 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.03 0.01 -0.01 -0.01 -0.01 -0.02 0.06 59 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 0.00 0.03 60 1 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 61 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.03 62 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 63 1 0.00 0.00 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.06 64 1 0.02 0.00 -0.05 0.00 0.00 0.01 0.01 0.02 -0.07 65 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 66 6 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 67 6 -0.03 -0.07 0.00 -0.02 0.02 0.00 0.02 -0.04 -0.02 68 1 -0.02 -0.07 -0.04 0.06 0.09 0.02 -0.10 -0.15 -0.04 69 1 -0.07 -0.11 0.12 -0.11 0.06 0.00 0.16 -0.11 -0.02 70 1 -0.06 -0.15 -0.08 -0.01 -0.06 -0.02 0.00 0.09 0.01 71 6 -0.01 0.02 -0.04 0.00 -0.02 0.00 0.00 0.06 0.00 72 1 -0.05 0.07 -0.12 0.03 -0.04 0.02 -0.08 0.10 -0.02 73 1 0.03 0.07 -0.01 -0.02 -0.04 -0.03 0.06 0.12 0.05 74 1 -0.05 -0.07 -0.05 -0.01 0.01 0.00 0.03 0.00 -0.01 75 6 -0.06 0.10 -0.04 -0.05 0.07 -0.01 0.04 -0.06 0.03 76 1 -0.04 -0.06 -0.02 -0.02 -0.01 -0.01 0.05 0.02 0.02 77 1 0.00 0.25 0.02 0.00 0.17 0.03 0.00 -0.13 0.03 78 1 -0.22 0.13 -0.17 -0.16 0.09 -0.07 0.12 -0.07 0.10 79 6 -0.02 -0.03 0.02 0.02 -0.05 0.01 0.02 0.01 -0.01 80 1 -0.04 -0.07 0.01 -0.01 -0.13 -0.04 0.06 0.05 -0.04 81 1 -0.04 -0.04 -0.03 0.01 -0.02 0.01 0.06 -0.01 0.03 82 1 0.00 -0.04 0.08 0.11 -0.07 0.06 -0.01 0.02 -0.04 83 6 0.01 0.01 0.04 0.02 -0.02 -0.01 0.00 -0.02 0.03 84 1 -0.17 0.16 -0.11 0.13 -0.12 0.08 -0.25 0.21 -0.18 85 1 0.28 -0.09 -0.04 -0.12 0.00 0.03 0.36 -0.12 -0.07 86 1 -0.09 -0.08 0.35 0.10 0.05 -0.15 -0.15 -0.15 0.44 87 6 0.03 0.08 -0.03 0.02 0.05 -0.04 -0.02 -0.03 0.01 88 1 0.16 0.08 -0.19 0.14 0.07 -0.26 -0.08 -0.03 0.08 89 1 0.03 0.25 0.06 0.03 0.24 0.07 -0.02 -0.11 -0.03 90 1 -0.03 -0.04 0.00 -0.06 -0.12 0.00 0.01 0.02 0.00 55 56 57 A A A Frequencies -- 402.6548 409.1918 419.4054 Red. masses -- 3.2837 2.9300 3.4466 Frc consts -- 0.3137 0.2891 0.3572 IR Inten -- 31.9833 9.7690 4.8331 Atom AN X Y Z X Y Z X Y Z 1 25 0.08 -0.05 0.02 0.07 0.05 -0.02 0.05 0.05 -0.02 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 0.02 0.02 -0.03 0.01 0.01 -0.02 0.01 4 8 -0.01 0.01 -0.01 -0.02 0.02 0.01 -0.03 0.03 0.04 5 7 0.01 0.02 0.01 0.00 0.01 -0.04 0.00 0.01 -0.05 6 7 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 7 6 -0.01 0.06 0.01 0.00 -0.01 0.02 0.00 -0.02 0.01 8 6 -0.07 0.02 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 9 6 -0.05 -0.01 -0.04 -0.01 -0.02 0.00 0.00 -0.01 0.01 10 1 -0.05 -0.02 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.01 11 6 -0.02 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 12 6 0.00 0.04 0.03 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 13 1 0.04 0.03 0.07 0.00 -0.02 0.00 -0.01 -0.01 -0.02 14 6 0.00 0.08 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 15 6 0.00 0.08 -0.03 -0.01 0.02 -0.01 0.00 0.01 0.00 16 1 -0.02 0.08 -0.06 0.00 0.02 0.03 0.01 0.01 0.06 17 6 -0.04 -0.03 0.00 -0.05 -0.01 0.01 -0.03 0.00 0.00 18 1 -0.04 -0.05 0.00 -0.10 -0.01 0.01 -0.07 0.02 0.00 19 6 -0.04 -0.04 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 20 1 -0.03 -0.05 0.03 0.00 -0.07 -0.01 0.01 -0.04 -0.01 21 1 -0.07 -0.05 0.00 0.00 -0.02 0.00 0.02 -0.01 0.00 22 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 0.00 23 1 0.00 0.03 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 24 1 0.05 0.00 0.01 0.03 -0.02 0.00 0.01 -0.02 0.00 25 6 0.01 0.04 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 26 1 0.00 0.04 0.01 0.02 0.03 0.03 0.02 0.00 0.02 27 1 0.02 0.04 0.00 0.03 -0.02 0.01 0.02 -0.03 0.00 28 6 0.00 0.03 -0.01 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 29 1 -0.02 0.05 -0.04 -0.05 0.03 -0.07 -0.03 0.01 -0.03 30 1 0.02 0.05 -0.01 0.03 0.01 -0.02 0.01 -0.01 -0.01 31 6 -0.03 -0.02 0.00 -0.05 -0.01 0.03 -0.03 -0.01 0.02 32 1 -0.04 -0.02 0.00 -0.07 -0.01 0.03 -0.04 -0.01 0.02 33 6 -0.01 0.04 -0.06 0.01 -0.01 0.01 0.01 -0.01 -0.01 34 1 0.04 0.08 -0.15 0.00 -0.01 0.05 0.01 -0.01 -0.01 35 6 -0.08 0.03 0.03 0.00 0.00 -0.04 0.01 -0.01 -0.01 36 6 -0.06 0.02 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 37 1 -0.06 0.02 -0.04 -0.01 0.02 0.00 0.01 0.00 0.01 38 6 -0.01 0.02 -0.03 -0.04 0.01 0.01 -0.01 0.00 0.01 39 6 0.00 0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 40 1 0.03 0.03 -0.01 -0.02 0.02 -0.03 0.01 0.01 -0.03 41 6 -0.01 0.04 0.05 -0.01 -0.01 -0.01 0.00 -0.01 0.00 42 6 -0.05 0.04 0.04 0.00 0.00 -0.01 0.01 0.00 0.02 43 8 -0.05 0.02 -0.01 -0.04 0.01 -0.01 -0.06 -0.07 -0.01 44 1 0.02 -0.01 -0.08 -0.05 0.01 0.04 -0.02 0.00 0.02 45 1 -0.01 -0.06 -0.01 -0.01 -0.01 -0.04 -0.01 0.00 -0.03 46 6 0.00 0.01 -0.03 -0.06 -0.08 0.18 -0.04 -0.03 0.03 47 6 -0.01 -0.01 0.00 0.02 -0.03 -0.03 -0.03 -0.03 0.01 48 1 0.02 0.03 -0.07 -0.16 -0.17 0.37 -0.06 -0.02 0.01 49 1 0.00 0.01 -0.01 0.01 -0.04 -0.04 -0.03 -0.04 0.03 50 6 0.00 0.01 -0.01 -0.03 -0.05 -0.03 -0.03 0.01 -0.02 51 1 0.01 0.02 -0.01 -0.07 -0.10 -0.07 -0.01 0.04 -0.04 52 1 0.00 0.02 0.00 -0.05 -0.06 -0.03 -0.06 0.04 0.00 53 1 0.01 0.00 -0.03 -0.07 0.00 0.03 -0.01 -0.01 -0.04 54 6 0.00 0.00 -0.01 -0.01 0.03 0.09 -0.01 0.01 0.04 55 6 0.00 0.00 0.02 0.02 0.05 -0.12 -0.03 0.00 0.20 56 6 0.01 0.00 -0.01 0.02 0.03 0.04 0.06 0.03 -0.19 57 6 0.01 0.00 -0.01 -0.03 0.01 0.02 0.06 0.02 -0.18 58 1 0.00 -0.01 0.03 0.04 0.07 -0.25 -0.08 0.00 0.39 59 6 0.00 0.00 0.02 0.04 0.00 -0.12 -0.02 -0.03 0.17 60 1 0.01 0.00 -0.03 0.03 0.03 0.09 0.14 0.07 -0.47 61 6 0.01 0.00 0.00 -0.02 -0.02 0.08 0.02 -0.02 0.02 62 1 0.01 0.00 -0.02 -0.06 0.00 0.04 0.09 0.03 -0.41 63 1 -0.01 0.00 0.03 0.10 0.00 -0.25 -0.06 -0.05 0.34 64 1 0.01 0.00 -0.01 -0.06 -0.05 0.19 0.02 -0.02 0.03 65 6 0.02 0.03 0.03 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 66 6 -0.09 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 67 6 -0.03 -0.04 0.04 0.06 -0.03 -0.02 0.02 0.02 -0.02 68 1 -0.04 -0.05 0.03 -0.15 -0.22 -0.04 -0.02 -0.01 0.00 69 1 -0.05 -0.07 0.13 0.30 -0.12 -0.10 0.08 0.03 -0.10 70 1 -0.07 -0.07 -0.04 0.04 0.22 0.08 0.04 0.10 0.05 71 6 0.01 -0.10 -0.08 0.00 0.03 0.02 -0.01 0.01 0.03 72 1 0.17 -0.12 -0.19 -0.04 0.03 0.06 -0.05 0.00 0.08 73 1 -0.07 -0.18 -0.14 0.03 0.05 0.04 0.00 0.03 0.04 74 1 -0.10 -0.14 -0.06 0.04 0.04 0.02 0.03 0.04 0.03 75 6 -0.01 -0.07 0.10 -0.02 0.00 0.01 0.00 0.01 0.00 76 1 0.09 0.00 0.08 -0.02 0.03 0.00 0.00 0.03 -0.01 77 1 -0.08 -0.15 0.17 -0.01 0.00 0.00 0.00 0.01 0.00 78 1 0.07 -0.09 0.17 -0.01 0.00 0.04 -0.01 0.01 0.01 79 6 0.12 -0.04 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 80 1 0.17 -0.11 -0.23 0.04 0.01 -0.05 0.00 0.01 -0.01 81 1 0.22 0.00 0.15 0.04 -0.02 0.02 0.00 -0.01 -0.01 82 1 0.25 -0.06 -0.04 0.01 0.00 -0.01 -0.02 0.01 -0.01 83 6 0.10 0.02 0.00 0.01 -0.03 0.01 -0.01 -0.04 -0.02 84 1 0.16 -0.10 0.01 -0.11 0.06 -0.09 -0.02 -0.04 -0.03 85 1 0.06 0.04 0.02 0.17 -0.08 -0.04 0.00 -0.04 -0.02 86 1 0.18 0.11 -0.07 -0.06 -0.09 0.19 -0.01 -0.03 -0.01 87 6 -0.07 0.01 -0.08 0.00 0.03 -0.01 0.00 0.02 0.01 88 1 -0.09 0.01 -0.08 0.02 0.02 -0.01 0.02 0.01 0.02 89 1 -0.12 0.01 -0.16 -0.02 0.05 -0.03 0.00 0.02 0.01 90 1 0.04 -0.02 -0.10 0.01 0.04 -0.02 -0.01 0.04 0.01 58 59 60 A A A Frequencies -- 430.2822 431.7874 439.7188 Red. masses -- 2.8635 2.7605 4.4387 Frc consts -- 0.3124 0.3032 0.5057 IR Inten -- 10.9440 10.8665 21.7840 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.01 0.00 0.02 0.00 -0.02 -0.06 -0.06 0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.02 0.01 0.01 0.01 -0.05 -0.02 0.05 -0.02 4 8 0.04 -0.02 -0.06 -0.01 0.01 0.01 0.02 -0.08 -0.04 5 7 0.00 0.00 0.07 0.01 0.01 0.08 -0.02 -0.02 0.05 6 7 -0.02 0.01 0.04 -0.01 0.01 0.05 0.03 -0.02 -0.08 7 6 0.00 -0.01 -0.02 -0.03 0.00 0.10 -0.01 0.02 0.01 8 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 9 6 0.01 0.02 -0.02 -0.04 0.02 0.07 -0.01 0.00 0.01 10 1 0.01 0.02 -0.02 -0.03 0.03 0.06 -0.02 -0.02 0.00 11 6 0.00 0.02 0.02 0.00 0.03 -0.03 0.02 -0.01 0.00 12 6 0.00 0.01 0.00 0.00 0.03 -0.03 0.03 0.01 0.00 13 1 -0.03 0.01 0.03 0.04 0.04 -0.20 0.05 0.01 -0.01 14 6 0.02 -0.01 -0.03 -0.04 0.00 0.14 0.01 0.02 0.02 15 6 0.01 -0.01 0.01 0.03 -0.02 -0.07 -0.01 -0.02 -0.02 16 1 0.01 -0.02 -0.03 0.09 -0.09 -0.33 -0.02 -0.03 -0.12 17 6 0.04 0.00 0.00 0.03 -0.02 -0.02 0.01 -0.01 0.01 18 1 0.11 -0.02 0.00 0.06 -0.05 -0.01 0.03 -0.02 0.01 19 6 0.03 0.01 0.00 -0.01 -0.02 0.00 -0.03 0.02 -0.01 20 1 0.01 0.03 -0.02 -0.01 0.02 0.04 -0.02 0.02 0.01 21 1 0.05 0.00 0.00 -0.05 -0.05 0.01 -0.05 0.03 -0.01 22 6 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.05 -0.02 23 1 0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.02 0.08 -0.02 24 1 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.04 0.02 25 6 -0.02 0.00 0.00 -0.02 0.01 0.01 0.00 0.03 0.00 26 1 0.00 -0.01 -0.04 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 27 1 -0.05 0.02 -0.01 -0.03 0.02 0.00 0.01 0.04 -0.01 28 6 -0.02 0.00 0.01 0.02 0.01 0.00 0.03 0.01 0.02 29 1 0.02 -0.03 0.09 0.02 -0.02 0.00 0.03 0.02 0.01 30 1 -0.10 0.00 0.02 0.02 0.02 0.00 0.02 0.01 0.02 31 6 0.03 0.02 -0.04 0.03 0.02 -0.01 0.02 -0.02 -0.01 32 1 0.04 0.04 -0.04 0.05 0.05 -0.01 0.02 -0.08 0.00 33 6 0.01 0.02 -0.07 0.00 0.02 -0.01 -0.02 -0.02 0.05 34 1 0.09 0.04 -0.32 0.02 0.03 -0.08 -0.06 -0.02 0.22 35 6 -0.07 -0.01 0.15 -0.02 0.01 0.01 0.02 0.00 -0.06 36 6 0.01 0.00 -0.03 0.00 -0.01 -0.01 -0.01 0.02 0.00 37 1 0.07 0.02 -0.20 -0.01 -0.03 -0.03 -0.03 0.02 0.07 38 6 0.01 0.00 -0.03 0.01 -0.02 0.00 -0.02 0.02 0.01 39 6 -0.04 -0.02 0.08 0.01 -0.01 0.00 -0.01 0.01 -0.02 40 1 -0.03 -0.02 0.06 0.03 -0.01 -0.01 -0.05 0.01 0.03 41 6 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.01 -0.04 42 6 -0.05 -0.02 0.10 -0.02 0.01 0.02 0.02 0.00 -0.08 43 8 0.04 0.05 -0.01 -0.01 0.01 -0.03 0.14 0.18 0.02 44 1 0.06 0.02 -0.18 0.01 -0.03 0.00 -0.05 0.02 0.07 45 1 -0.01 0.02 0.05 0.04 0.03 -0.15 0.03 -0.02 0.00 46 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.04 -0.05 0.13 47 6 0.02 0.01 -0.03 0.00 0.00 0.01 0.04 0.01 -0.11 48 1 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.11 -0.08 0.20 49 1 0.02 0.02 -0.05 0.00 0.00 0.00 0.05 0.04 -0.17 50 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.04 -0.04 -0.09 51 1 -0.03 -0.04 -0.03 0.00 0.00 0.01 -0.08 -0.10 -0.14 52 1 -0.04 -0.03 -0.03 0.00 -0.01 0.01 -0.11 -0.08 -0.11 53 1 -0.03 0.00 0.03 0.00 0.00 0.02 -0.08 0.01 0.03 54 6 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.02 -0.01 0.14 55 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.05 56 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.03 0.03 -0.10 57 6 0.01 0.00 -0.05 0.00 0.00 0.00 0.02 0.01 -0.12 58 1 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.03 0.02 0.06 59 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 60 1 0.02 0.02 -0.11 0.00 0.00 0.01 0.08 0.05 -0.29 61 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.02 -0.01 0.09 62 1 0.02 0.01 -0.10 0.00 0.00 0.01 0.06 0.02 -0.29 63 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.02 64 1 -0.02 0.00 0.08 0.00 0.00 0.01 -0.05 -0.03 0.20 65 6 0.05 0.03 -0.11 0.00 0.00 -0.02 0.03 0.04 0.07 66 6 -0.02 0.00 0.02 0.02 0.00 -0.13 0.03 0.00 -0.01 67 6 -0.05 -0.04 -0.12 -0.01 0.00 -0.02 0.01 -0.05 0.08 68 1 -0.13 -0.10 -0.09 -0.01 0.00 -0.01 -0.01 -0.08 0.02 69 1 -0.03 -0.10 -0.01 -0.03 0.00 -0.01 0.02 -0.11 0.18 70 1 -0.13 0.00 -0.22 -0.02 -0.01 -0.03 -0.01 -0.09 0.04 71 6 0.12 0.06 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.05 72 1 0.06 0.05 0.08 -0.01 0.00 0.01 0.08 -0.02 -0.17 73 1 0.11 0.06 0.06 0.01 0.01 0.01 -0.04 -0.07 -0.10 74 1 0.25 0.11 -0.04 0.02 0.01 -0.01 -0.15 -0.10 -0.03 75 6 -0.03 -0.01 0.00 0.15 -0.02 0.01 0.04 0.00 -0.01 76 1 -0.05 -0.02 0.01 0.31 0.08 -0.03 0.04 -0.01 -0.01 77 1 -0.03 -0.01 -0.01 0.06 -0.12 0.13 0.04 0.01 0.00 78 1 -0.02 -0.01 -0.01 0.22 -0.05 0.12 0.02 0.01 -0.02 79 6 0.01 0.00 0.02 -0.07 -0.02 -0.14 -0.02 0.00 0.00 80 1 0.01 -0.02 0.00 -0.11 -0.05 -0.07 -0.05 -0.01 0.05 81 1 0.02 0.00 0.04 -0.13 -0.01 -0.22 -0.06 0.02 -0.05 82 1 0.03 -0.01 0.02 -0.06 -0.03 -0.11 -0.01 0.00 0.00 83 6 -0.02 -0.03 0.10 0.00 -0.01 0.01 0.04 0.09 0.01 84 1 -0.08 0.20 0.19 0.00 0.00 0.02 0.03 0.05 -0.03 85 1 0.01 -0.29 0.07 -0.01 -0.05 0.00 0.05 0.19 0.02 86 1 -0.10 -0.11 0.33 0.00 -0.01 0.03 0.03 0.09 -0.05 87 6 0.00 0.01 -0.02 -0.08 -0.02 0.10 0.01 -0.03 0.02 88 1 0.01 0.01 -0.05 -0.14 -0.04 0.24 -0.03 -0.02 0.02 89 1 -0.03 0.04 -0.05 0.07 -0.19 0.24 0.04 -0.07 0.05 90 1 0.03 -0.02 -0.03 -0.30 0.12 0.13 -0.03 -0.04 0.03 61 62 63 A A A Frequencies -- 450.4571 469.3251 478.5891 Red. masses -- 3.7373 3.4460 3.3834 Frc consts -- 0.4468 0.4472 0.4566 IR Inten -- 5.5066 5.8279 1.3917 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.02 0.02 -0.02 0.01 0.02 0.04 -0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.06 0.01 0.03 0.00 -0.01 -0.04 -0.02 0.05 4 8 -0.04 0.01 0.01 -0.02 -0.06 -0.01 -0.02 -0.06 0.03 5 7 0.05 -0.01 0.15 -0.03 0.04 -0.06 0.01 0.10 0.13 6 7 -0.03 0.08 0.09 -0.01 0.05 0.08 -0.03 -0.04 0.14 7 6 -0.01 -0.01 -0.04 0.02 0.01 0.02 -0.04 0.00 -0.01 8 6 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 9 6 -0.01 0.06 -0.04 0.02 -0.02 0.02 -0.03 -0.01 -0.03 10 1 0.00 0.07 -0.04 0.02 -0.02 0.02 -0.03 -0.02 -0.05 11 6 -0.01 0.06 0.03 0.01 -0.02 -0.01 -0.04 -0.02 0.02 12 6 -0.01 0.04 0.00 0.01 -0.01 0.01 -0.02 -0.02 -0.02 13 1 -0.08 0.05 0.04 0.04 -0.02 0.00 -0.01 -0.02 -0.02 14 6 0.04 -0.02 -0.06 -0.01 0.01 0.02 -0.02 0.01 -0.03 15 6 0.06 -0.01 0.04 -0.02 0.01 -0.02 0.03 0.08 0.02 16 1 0.05 -0.02 -0.03 0.00 0.01 -0.01 0.09 0.04 -0.09 17 6 0.14 -0.05 -0.07 0.01 0.14 0.01 0.01 -0.03 -0.10 18 1 0.29 -0.11 -0.05 0.04 0.25 0.00 0.14 -0.12 -0.08 19 6 0.03 -0.06 0.00 0.19 0.10 0.05 -0.08 -0.04 -0.01 20 1 0.00 0.09 0.02 0.11 0.07 -0.15 0.02 0.01 0.24 21 1 0.03 -0.14 0.01 0.36 0.16 0.03 -0.30 -0.18 0.02 22 6 -0.04 -0.11 0.05 0.06 -0.09 0.04 0.03 0.06 -0.02 23 1 -0.09 -0.20 0.05 0.10 -0.18 0.05 0.07 0.24 -0.03 24 1 0.02 -0.09 -0.07 -0.11 -0.03 -0.07 0.03 0.01 0.18 25 6 -0.10 0.04 0.02 0.02 -0.11 -0.02 0.07 -0.03 -0.01 26 1 -0.02 0.05 -0.10 0.10 0.06 0.07 0.01 -0.01 0.13 27 1 -0.21 0.08 0.01 0.05 -0.21 0.00 0.19 -0.09 0.01 28 6 -0.02 0.05 -0.01 -0.21 -0.05 -0.05 0.00 -0.03 0.01 29 1 0.05 -0.07 0.07 -0.13 0.01 0.18 0.05 0.02 0.17 30 1 -0.11 0.09 -0.01 -0.42 -0.10 -0.03 -0.17 -0.06 0.03 31 6 0.08 0.10 -0.10 -0.08 0.09 -0.07 0.03 -0.02 -0.06 32 1 0.16 0.22 -0.11 -0.13 0.18 -0.08 0.13 0.09 -0.08 33 6 -0.01 0.06 0.05 0.02 0.02 0.03 0.02 -0.05 0.02 34 1 -0.03 0.03 0.04 0.02 0.00 -0.01 0.05 -0.05 -0.08 35 6 0.03 0.04 -0.06 0.00 0.00 -0.02 0.03 -0.04 -0.03 36 6 0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.02 37 1 -0.04 -0.08 0.08 -0.02 -0.03 0.00 0.04 0.04 0.00 38 6 0.03 -0.05 0.03 -0.03 -0.03 0.00 -0.06 0.02 0.02 39 6 0.03 -0.06 -0.04 -0.03 -0.05 -0.03 -0.05 0.00 -0.05 40 1 0.03 -0.06 -0.03 -0.04 -0.05 -0.02 -0.06 0.01 -0.08 41 6 0.01 -0.02 -0.03 -0.03 -0.01 -0.03 -0.03 -0.02 -0.03 42 6 0.01 0.01 -0.06 -0.03 -0.02 -0.03 0.00 -0.05 0.00 43 8 0.02 0.03 -0.02 -0.01 0.03 0.01 -0.01 -0.02 -0.04 44 1 0.00 -0.05 0.11 -0.05 -0.01 0.03 -0.09 0.04 0.07 45 1 -0.03 0.05 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-0.01 0.00 0.04 0.01 0.00 -0.02 0.05 -0.01 -0.02 65 6 -0.04 -0.05 0.03 0.02 0.05 0.03 0.04 0.05 0.03 66 6 -0.06 0.01 0.03 -0.01 0.01 -0.01 0.05 -0.01 0.02 67 6 0.05 0.03 0.03 0.00 -0.03 0.03 -0.01 -0.04 0.04 68 1 0.04 0.03 0.04 -0.01 -0.04 -0.02 -0.01 -0.05 -0.01 69 1 0.10 0.07 -0.11 0.00 -0.07 0.11 -0.03 -0.09 0.17 70 1 0.10 0.12 0.14 -0.01 -0.07 -0.01 -0.04 -0.11 -0.04 71 6 -0.07 0.01 0.04 0.02 -0.02 -0.03 0.04 -0.02 -0.05 72 1 -0.12 0.03 0.06 0.09 -0.03 -0.09 0.13 -0.03 -0.12 73 1 -0.02 0.06 0.03 -0.03 -0.07 -0.05 -0.02 -0.08 -0.08 74 1 -0.08 0.01 0.05 -0.04 -0.06 -0.02 -0.04 -0.06 -0.03 75 6 -0.04 -0.05 0.04 0.01 0.00 0.00 0.00 0.05 -0.04 76 1 -0.05 -0.04 0.04 0.04 0.00 0.00 -0.05 0.00 -0.02 77 1 -0.07 -0.11 0.04 0.00 -0.01 0.03 0.05 0.13 -0.08 78 1 0.03 -0.06 0.04 0.02 0.00 0.01 -0.09 0.07 -0.08 79 6 0.06 0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.02 0.04 80 1 0.11 -0.01 -0.11 -0.02 -0.03 -0.02 -0.05 0.04 0.14 81 1 0.14 -0.03 0.12 -0.02 0.01 -0.02 -0.07 0.04 -0.02 82 1 0.08 -0.01 0.01 0.02 -0.02 0.00 -0.05 0.03 0.02 83 6 -0.04 -0.02 -0.06 0.01 0.07 0.02 0.02 0.10 0.04 84 1 -0.05 -0.08 -0.12 0.01 0.07 0.02 0.03 0.11 0.06 85 1 -0.02 0.08 -0.05 0.00 0.11 0.03 -0.02 0.13 0.05 86 1 -0.04 -0.02 -0.12 0.00 0.06 -0.01 0.00 0.07 -0.02 87 6 -0.05 0.02 -0.05 -0.01 0.01 0.00 0.06 -0.04 0.02 88 1 -0.05 0.02 -0.07 0.00 0.01 0.01 0.04 -0.03 -0.02 89 1 -0.10 0.04 -0.13 0.00 0.01 0.02 0.07 -0.05 0.03 90 1 0.05 -0.01 -0.07 -0.04 0.03 0.01 0.06 -0.08 0.02 64 65 66 A A A Frequencies -- 485.9865 490.2016 493.5466 Red. masses -- 4.0952 3.7267 3.3174 Frc consts -- 0.5699 0.5276 0.4761 IR Inten -- 33.5499 16.4441 39.5213 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.03 0.00 0.01 0.08 -0.01 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 -0.01 0.01 0.00 0.02 0.00 -0.07 0.04 0.04 4 8 0.01 0.03 0.02 -0.01 -0.07 0.01 0.02 -0.03 0.00 5 7 -0.01 0.06 0.04 0.02 -0.05 -0.04 0.05 0.02 -0.03 6 7 -0.03 -0.01 0.05 0.04 0.02 -0.03 0.00 0.04 -0.04 7 6 -0.01 0.01 0.00 0.01 -0.03 0.00 -0.07 0.05 0.03 8 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.09 0.00 -0.01 9 6 -0.01 -0.02 -0.01 0.00 0.03 0.00 -0.11 -0.04 -0.05 10 1 -0.01 -0.03 -0.02 0.01 0.05 0.03 -0.12 -0.07 -0.10 11 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.07 -0.07 -0.02 12 6 -0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 13 1 0.02 -0.02 0.01 -0.05 0.03 -0.02 0.06 -0.01 -0.01 14 6 -0.02 0.02 -0.01 0.01 -0.04 0.01 -0.03 0.06 -0.01 15 6 -0.01 0.05 -0.01 0.02 -0.06 0.02 0.02 0.10 -0.01 16 1 0.02 0.04 -0.06 0.00 -0.05 0.09 0.00 0.11 0.01 17 6 -0.01 0.02 -0.04 0.02 -0.03 0.02 0.02 -0.02 0.02 18 1 0.04 0.00 -0.03 -0.03 -0.02 0.02 -0.02 -0.01 0.02 19 6 -0.02 0.02 0.00 0.01 -0.04 0.00 0.05 -0.05 0.01 20 1 0.03 0.02 0.11 -0.04 -0.02 -0.10 -0.03 -0.03 -0.14 21 1 -0.12 -0.02 0.01 0.11 -0.01 -0.01 0.20 -0.03 0.00 22 6 0.03 0.04 -0.02 -0.04 -0.06 0.02 -0.02 -0.11 0.05 23 1 0.08 0.17 -0.02 -0.11 -0.22 0.03 -0.07 -0.30 0.06 24 1 -0.03 0.02 0.12 0.05 -0.04 -0.15 0.05 -0.08 -0.17 25 6 0.06 -0.06 -0.02 -0.08 0.08 0.03 -0.08 0.05 0.02 26 1 0.02 -0.02 0.12 -0.02 0.03 -0.16 0.02 0.03 -0.17 27 1 0.17 -0.14 0.00 -0.22 0.19 0.00 -0.24 0.14 -0.01 28 6 -0.03 -0.05 0.00 0.05 0.06 0.00 0.01 0.05 -0.01 29 1 0.01 0.02 0.14 0.00 -0.04 -0.17 -0.02 -0.03 -0.15 30 1 -0.17 -0.09 0.01 0.22 0.12 -0.02 0.15 0.11 -0.03 31 6 -0.01 -0.01 -0.04 0.02 0.02 0.04 0.01 0.04 0.02 32 1 0.02 0.03 -0.04 0.01 -0.01 0.04 -0.01 0.01 0.03 33 6 -0.02 0.02 0.00 0.06 -0.06 0.02 -0.01 0.06 -0.01 34 1 -0.01 0.03 -0.04 0.03 -0.08 0.06 -0.02 0.06 0.02 35 6 -0.01 0.02 -0.02 0.03 -0.06 0.00 -0.02 0.03 0.01 36 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 37 1 -0.02 -0.02 -0.01 0.06 0.03 0.00 -0.03 -0.05 -0.02 38 6 0.01 -0.01 0.02 -0.07 0.00 -0.02 0.01 -0.04 -0.01 39 6 0.04 0.02 0.00 -0.09 -0.04 -0.05 0.00 -0.03 0.01 40 1 0.06 0.01 0.01 -0.12 -0.03 -0.09 0.03 -0.04 0.02 41 6 0.02 0.03 0.00 -0.07 -0.05 -0.02 -0.01 0.02 0.00 42 6 0.01 0.04 0.00 -0.02 -0.08 0.02 -0.01 0.03 0.01 43 8 -0.04 -0.01 -0.01 -0.03 -0.04 0.01 0.00 0.01 0.00 44 1 0.01 -0.04 0.04 -0.10 0.07 -0.01 0.02 -0.03 -0.03 45 1 -0.02 -0.03 0.01 -0.01 0.04 0.00 -0.05 -0.12 -0.02 46 6 0.22 -0.04 0.03 0.10 -0.03 0.02 0.00 0.00 0.00 47 6 0.24 -0.04 0.04 0.12 -0.03 0.04 0.00 -0.01 0.00 48 1 0.22 -0.01 -0.04 0.09 -0.05 0.06 0.00 0.01 -0.02 49 1 0.31 0.06 0.03 0.14 -0.01 0.07 0.00 -0.01 0.00 50 6 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 51 1 -0.12 -0.14 -0.24 -0.05 -0.05 -0.10 0.00 0.00 0.00 52 1 -0.15 0.06 0.06 -0.06 0.05 0.05 0.00 0.01 0.00 53 1 -0.12 0.12 0.15 -0.05 0.06 0.06 0.00 0.00 -0.01 54 6 0.09 -0.06 0.06 0.06 -0.02 -0.03 0.00 0.00 0.00 55 6 -0.08 -0.09 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 56 6 -0.04 0.07 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 57 6 -0.09 -0.04 -0.05 -0.05 -0.02 0.00 0.00 0.00 0.00 58 1 -0.15 -0.01 -0.03 -0.09 0.00 0.03 0.00 0.00 -0.01 59 6 -0.07 0.10 -0.01 -0.04 0.05 0.02 0.00 0.00 0.00 60 1 -0.17 0.04 -0.08 -0.09 0.02 0.00 0.00 0.00 -0.01 61 6 -0.19 0.07 -0.01 -0.09 0.04 -0.04 0.00 0.00 0.00 62 1 0.04 -0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 63 1 -0.01 0.04 -0.03 -0.02 0.01 0.07 0.00 0.00 -0.01 64 1 -0.20 0.08 0.01 -0.08 0.04 -0.07 0.00 0.00 0.00 65 6 -0.03 -0.02 0.00 0.05 0.08 0.03 -0.02 0.01 -0.01 66 6 0.03 0.00 0.01 -0.02 -0.02 -0.01 0.11 -0.02 0.02 67 6 -0.01 0.02 -0.01 -0.01 -0.03 0.04 -0.01 0.00 -0.03 68 1 0.05 0.07 -0.01 -0.03 -0.05 -0.02 0.01 0.02 -0.06 69 1 -0.04 0.06 -0.06 -0.04 -0.11 0.20 -0.02 0.00 -0.02 70 1 0.03 -0.02 0.02 -0.06 -0.12 -0.07 0.00 -0.04 -0.03 71 6 -0.04 0.00 0.03 0.07 -0.03 -0.07 0.00 -0.01 0.01 72 1 -0.07 0.00 0.06 0.20 -0.04 -0.16 0.00 -0.02 0.04 73 1 -0.02 0.02 0.03 -0.02 -0.12 -0.08 -0.02 -0.03 0.03 74 1 -0.01 0.02 0.03 0.00 -0.08 -0.06 0.03 0.01 0.01 75 6 0.00 0.02 -0.02 -0.01 -0.02 0.03 0.04 0.09 -0.07 76 1 -0.02 0.00 -0.01 0.03 -0.01 0.02 -0.05 0.06 -0.05 77 1 0.03 0.05 -0.04 -0.03 -0.02 0.05 0.13 0.23 -0.15 78 1 -0.03 0.03 -0.04 -0.01 -0.02 0.04 -0.12 0.12 -0.10 79 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.03 0.03 0.06 80 1 -0.01 0.03 0.05 -0.01 -0.02 -0.04 -0.07 0.09 0.23 81 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.12 0.03 -0.07 82 1 -0.03 0.01 0.02 0.04 -0.01 -0.05 -0.13 0.05 0.02 83 6 0.00 -0.04 -0.02 0.03 0.14 0.06 0.01 -0.01 0.00 84 1 0.02 -0.09 -0.03 0.03 0.18 0.09 0.02 -0.02 0.01 85 1 0.01 -0.06 -0.02 -0.02 0.16 0.07 0.01 -0.05 0.00 86 1 0.04 0.00 -0.01 -0.01 0.09 0.01 0.03 0.02 0.04 87 6 0.03 -0.02 0.01 -0.02 0.02 0.00 0.13 -0.10 0.04 88 1 0.01 -0.01 -0.01 0.03 0.01 0.01 0.04 -0.08 0.00 89 1 0.03 -0.03 0.01 -0.02 0.05 0.00 0.16 -0.15 0.07 90 1 0.03 -0.04 0.01 -0.03 0.05 0.00 0.11 -0.16 0.05 67 68 69 A A A Frequencies -- 515.7604 523.9675 528.4218 Red. masses -- 3.2394 3.7045 4.0100 Frc consts -- 0.5077 0.5992 0.6597 IR Inten -- 84.1030 40.2792 10.3750 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.02 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.03 0.01 0.04 0.12 0.03 0.07 0.14 0.05 4 8 -0.11 0.08 -0.01 0.10 -0.08 0.06 -0.10 0.05 -0.04 5 7 -0.03 -0.02 0.00 -0.04 -0.04 0.01 -0.10 -0.06 0.05 6 7 0.10 -0.01 0.03 -0.08 0.02 -0.01 0.10 0.01 0.04 7 6 0.01 0.02 0.01 0.07 -0.01 0.01 0.08 0.03 0.03 8 6 0.00 -0.01 -0.01 0.01 -0.09 -0.03 0.01 -0.09 -0.04 9 6 0.00 -0.02 -0.01 -0.03 0.00 -0.02 -0.04 -0.05 -0.03 10 1 0.00 -0.02 -0.01 0.02 0.08 0.03 0.01 0.03 0.00 11 6 -0.01 -0.02 0.00 -0.08 0.02 -0.01 -0.09 -0.03 0.00 12 6 0.01 0.00 0.00 -0.02 0.07 -0.02 -0.01 0.07 -0.02 13 1 0.03 0.00 0.00 -0.03 0.06 -0.02 0.05 0.06 0.00 14 6 0.00 0.02 0.00 0.02 -0.01 0.00 0.01 0.04 0.00 15 6 -0.03 -0.01 0.00 -0.03 -0.09 0.01 -0.10 -0.07 -0.01 16 1 -0.05 0.00 -0.01 -0.05 -0.08 0.01 -0.15 -0.06 -0.08 17 6 -0.02 0.00 -0.01 0.03 0.01 -0.01 -0.01 0.00 -0.02 18 1 -0.03 0.00 -0.01 0.06 0.03 -0.01 0.02 -0.01 -0.02 19 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.01 0.01 0.00 20 1 -0.01 -0.02 0.00 0.02 0.07 0.04 0.01 0.03 0.05 21 1 0.00 -0.03 0.00 -0.04 0.05 0.01 -0.06 -0.02 0.01 22 6 0.00 -0.01 0.00 -0.01 0.03 -0.02 0.00 0.02 -0.01 23 1 -0.01 -0.04 0.00 0.00 0.07 -0.02 0.00 0.04 -0.01 24 1 0.03 -0.01 -0.03 -0.06 0.03 0.03 -0.01 0.01 0.02 25 6 -0.01 0.03 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 26 1 0.01 0.05 0.00 -0.03 -0.07 0.03 -0.02 0.00 0.04 27 1 -0.02 0.03 0.01 0.04 -0.06 0.00 0.04 -0.02 0.01 28 6 -0.03 0.02 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 29 1 -0.04 0.02 -0.03 0.07 -0.04 0.05 0.01 0.00 0.02 30 1 -0.02 0.05 -0.02 0.02 -0.07 0.02 -0.01 0.00 0.00 31 6 -0.01 0.02 0.00 0.04 0.00 -0.01 0.03 0.03 -0.01 32 1 -0.02 0.04 0.00 0.08 0.01 -0.01 0.05 0.07 -0.01 33 6 0.12 -0.05 0.03 -0.10 0.06 -0.01 0.10 0.02 0.02 34 1 0.14 -0.02 0.04 -0.13 0.03 0.02 0.14 0.06 0.00 35 6 0.00 -0.02 0.00 0.02 0.02 -0.02 -0.03 0.03 0.01 36 6 0.00 0.03 0.00 0.03 -0.06 -0.02 -0.03 0.03 0.01 37 1 0.00 0.02 -0.01 0.03 -0.06 -0.02 -0.07 -0.02 0.00 38 6 0.03 0.02 0.02 -0.05 -0.06 0.00 0.07 0.01 0.00 39 6 0.01 -0.02 0.00 -0.03 -0.01 -0.04 0.04 -0.03 0.02 40 1 -0.03 0.00 -0.04 0.06 -0.03 -0.03 -0.01 -0.01 0.01 41 6 0.02 -0.06 0.01 -0.05 0.07 -0.01 0.03 -0.05 0.02 42 6 -0.05 -0.04 -0.01 0.04 0.04 0.03 -0.07 -0.01 -0.03 43 8 -0.03 -0.08 -0.02 0.00 -0.04 0.00 0.01 0.05 -0.02 44 1 0.03 0.01 0.01 -0.08 -0.03 0.04 0.09 -0.03 -0.03 45 1 -0.01 -0.03 0.02 -0.08 -0.01 0.03 -0.09 -0.07 0.05 46 6 0.03 0.10 -0.12 0.00 0.05 -0.06 -0.01 -0.05 0.08 47 6 -0.01 0.02 0.01 -0.02 0.01 0.01 0.01 0.01 -0.02 48 1 0.12 0.26 -0.50 0.04 0.12 -0.24 -0.06 -0.14 0.30 49 1 0.01 0.06 -0.06 -0.02 0.01 -0.02 0.00 -0.01 0.02 50 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 51 1 0.02 0.03 0.01 0.02 0.03 0.03 -0.02 -0.03 0.01 52 1 0.02 0.02 0.01 0.03 0.02 0.01 -0.02 -0.05 -0.03 53 1 0.02 0.00 -0.02 0.02 -0.01 -0.02 -0.01 0.00 0.05 54 6 -0.06 -0.03 0.19 -0.04 -0.01 0.09 0.03 0.01 -0.11 55 6 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 56 6 -0.01 -0.02 0.03 0.00 -0.01 0.02 0.01 0.01 -0.03 57 6 0.03 0.01 -0.09 0.02 0.01 -0.04 -0.02 -0.01 0.05 58 1 0.07 -0.03 -0.20 0.04 -0.01 -0.10 -0.04 0.01 0.12 59 6 0.03 0.01 -0.11 0.02 0.00 -0.05 -0.02 0.00 0.06 60 1 0.03 0.00 -0.11 0.02 0.00 -0.05 -0.02 0.00 0.05 61 6 -0.02 -0.01 0.13 0.00 -0.01 0.07 0.01 0.01 -0.08 62 1 0.09 0.02 -0.27 0.04 0.01 -0.14 -0.05 -0.01 0.16 63 1 0.07 0.05 -0.34 0.03 0.02 -0.17 -0.04 -0.03 0.20 64 1 -0.04 -0.01 0.24 -0.01 -0.01 0.11 0.02 0.01 -0.13 65 6 0.06 -0.03 0.00 -0.09 0.07 -0.01 0.05 -0.05 0.00 66 6 0.01 -0.01 0.00 -0.03 -0.12 -0.01 -0.02 -0.13 -0.01 67 6 -0.02 0.01 0.04 0.01 0.00 -0.07 0.00 0.00 0.04 68 1 0.02 0.05 0.13 0.00 -0.02 -0.22 0.00 0.01 0.15 69 1 -0.10 0.04 0.05 0.09 -0.06 -0.04 -0.05 0.05 -0.01 70 1 -0.05 -0.02 -0.03 0.08 -0.05 0.02 -0.04 0.05 -0.01 71 6 0.03 0.01 -0.03 -0.05 -0.04 0.04 0.03 0.03 -0.02 72 1 0.01 0.03 -0.04 0.04 -0.08 0.04 -0.05 0.05 -0.01 73 1 0.07 0.05 -0.07 -0.14 -0.13 0.11 0.09 0.09 -0.06 74 1 -0.02 0.01 -0.02 0.04 -0.05 0.02 -0.02 0.04 -0.01 75 6 0.00 0.00 0.00 -0.08 -0.01 0.06 -0.07 0.00 0.05 76 1 0.00 0.00 0.00 -0.03 0.06 0.04 -0.03 0.07 0.03 77 1 0.01 0.02 0.00 -0.03 0.08 0.05 -0.01 0.11 0.03 78 1 -0.02 0.01 0.00 -0.20 -0.02 0.15 -0.23 0.00 0.14 79 6 0.00 0.00 0.00 0.00 0.02 -0.06 -0.01 0.02 -0.05 80 1 0.00 0.01 0.02 0.03 0.10 -0.01 0.03 0.13 0.03 81 1 -0.01 0.01 0.00 0.03 0.10 0.03 0.01 0.10 0.02 82 1 -0.01 0.01 -0.01 -0.01 0.05 -0.25 -0.05 0.06 -0.25 83 6 -0.03 0.01 -0.01 0.05 0.02 0.02 -0.04 -0.03 -0.02 84 1 -0.04 0.07 0.02 0.09 -0.08 0.00 -0.07 0.04 -0.01 85 1 -0.08 0.07 0.01 0.10 -0.08 0.00 -0.07 0.03 -0.01 86 1 -0.09 -0.06 -0.07 0.15 0.14 0.10 -0.11 -0.11 -0.07 87 6 0.01 0.00 0.01 0.06 0.01 0.02 0.09 0.00 0.03 88 1 0.02 0.00 0.00 0.26 -0.03 0.06 0.28 -0.04 0.07 89 1 0.01 0.00 0.01 0.01 0.16 0.01 0.05 0.14 0.03 90 1 0.01 0.00 0.01 0.04 0.11 0.01 0.06 0.09 0.03 70 71 72 A A A Frequencies -- 554.2050 568.0297 572.0869 Red. masses -- 3.9019 3.4665 3.6697 Frc consts -- 0.7061 0.6590 0.7076 IR Inten -- 8.8605 8.3788 17.1949 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.03 -0.03 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 -0.02 -0.02 -0.02 0.04 -0.09 -0.01 -0.04 0.03 4 8 0.03 -0.01 0.02 0.00 0.05 -0.02 0.03 0.10 -0.06 5 7 0.14 0.03 -0.05 0.03 -0.05 -0.04 0.04 0.02 0.00 6 7 -0.13 -0.07 0.02 0.05 -0.02 0.03 0.06 -0.06 0.02 7 6 -0.01 -0.05 0.03 -0.08 -0.03 0.18 0.01 0.00 -0.07 8 6 -0.04 -0.06 0.02 -0.05 0.00 0.11 0.00 -0.01 -0.03 9 6 -0.06 0.07 -0.02 0.03 0.05 -0.16 -0.04 0.02 0.06 10 1 -0.01 0.12 -0.05 0.15 0.06 -0.56 -0.08 0.02 0.21 11 6 -0.02 0.08 0.00 -0.04 0.02 0.21 0.04 0.03 -0.08 12 6 0.00 0.08 0.01 0.06 0.01 -0.14 0.00 0.03 0.07 13 1 -0.06 0.09 -0.04 0.08 0.02 -0.35 -0.04 0.03 0.16 14 6 0.05 -0.03 0.01 0.05 -0.03 -0.06 0.02 0.01 0.02 15 6 0.13 0.03 0.02 0.02 -0.04 0.07 0.05 0.02 -0.02 16 1 0.17 0.04 0.14 -0.02 0.01 0.26 0.06 0.01 -0.06 17 6 0.05 0.00 0.05 0.00 -0.01 0.02 0.01 0.00 0.01 18 1 0.06 0.05 0.04 0.01 0.00 0.02 0.02 0.01 0.01 19 6 0.03 0.04 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.01 -0.09 0.00 -0.01 0.00 -0.01 -0.01 -0.05 21 1 0.12 0.11 -0.01 -0.02 0.03 -0.01 0.07 0.02 0.00 22 6 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 0.00 0.01 23 1 -0.01 -0.03 0.01 0.01 0.07 -0.02 -0.01 -0.06 0.01 24 1 -0.02 0.03 -0.04 0.00 0.01 0.04 0.03 0.01 -0.05 25 6 -0.01 0.03 0.00 0.00 0.02 0.00 -0.02 0.05 0.01 26 1 0.01 0.04 -0.02 -0.01 0.06 0.06 0.02 0.07 -0.02 27 1 -0.03 0.03 0.00 0.05 -0.03 0.01 -0.04 0.05 0.00 28 6 -0.05 0.02 -0.01 -0.05 0.02 -0.02 -0.05 0.03 -0.02 29 1 -0.03 0.03 0.04 -0.04 0.04 0.04 -0.05 0.04 -0.01 30 1 -0.12 0.04 -0.01 -0.12 0.02 -0.02 -0.08 0.07 -0.02 31 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 32 1 -0.09 -0.06 -0.03 -0.06 0.01 -0.02 -0.06 0.00 -0.03 33 6 -0.10 -0.07 -0.05 0.05 -0.04 0.03 0.06 -0.09 0.08 34 1 -0.09 -0.08 -0.16 0.06 -0.02 0.05 0.05 -0.07 0.17 35 6 -0.04 -0.07 0.02 0.01 -0.02 -0.02 0.01 -0.05 -0.04 36 6 -0.05 0.07 -0.02 0.01 -0.01 -0.03 0.03 0.00 -0.14 37 1 0.00 0.13 0.00 0.03 -0.01 -0.06 0.13 0.04 -0.33 38 6 -0.04 0.08 -0.01 -0.02 -0.02 0.03 -0.08 -0.03 0.17 39 6 0.00 0.11 0.03 0.02 0.01 -0.02 0.08 0.07 -0.11 40 1 -0.09 0.11 0.11 0.08 0.02 -0.09 0.24 0.11 -0.42 41 6 0.08 -0.02 -0.04 -0.01 0.03 0.03 -0.01 0.03 0.10 42 6 0.05 -0.04 -0.03 -0.01 0.01 0.04 -0.04 0.00 0.15 43 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 44 1 -0.02 0.02 0.00 -0.02 -0.03 0.05 -0.09 -0.09 0.25 45 1 0.01 0.02 -0.02 -0.07 -0.01 0.31 0.06 0.00 -0.14 46 6 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 47 6 0.01 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 48 1 0.01 0.02 -0.03 0.00 -0.02 0.04 0.00 -0.02 0.05 49 1 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 0.03 -0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 51 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 52 1 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.01 -0.05 -0.04 53 1 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 0.03 54 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 57 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 58 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 0.03 59 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 60 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 61 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 62 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.05 63 1 0.01 0.01 -0.03 0.00 0.00 0.03 -0.01 -0.01 0.06 64 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 65 6 0.09 -0.09 0.03 -0.04 0.03 -0.01 -0.05 0.04 -0.01 66 6 -0.01 -0.11 -0.03 0.00 0.01 -0.01 0.00 -0.05 0.00 67 6 0.02 0.00 0.11 -0.01 0.00 -0.04 -0.01 0.00 -0.06 68 1 0.05 0.04 0.26 -0.02 -0.01 -0.11 -0.02 -0.01 -0.12 69 1 -0.07 0.07 0.06 0.03 -0.03 -0.03 0.03 -0.02 -0.05 70 1 -0.03 0.02 0.05 0.01 -0.01 -0.02 0.01 0.00 -0.02 71 6 0.03 0.05 -0.03 -0.02 -0.02 0.02 -0.03 -0.02 0.02 72 1 -0.09 0.10 -0.04 0.02 -0.04 0.02 0.02 -0.05 0.03 73 1 0.16 0.17 -0.13 -0.07 -0.06 0.05 -0.08 -0.07 0.07 74 1 -0.08 0.05 -0.01 0.02 -0.02 0.01 0.03 -0.03 0.01 75 6 -0.06 0.01 0.04 0.02 0.01 -0.01 -0.03 0.00 0.01 76 1 0.00 0.08 0.02 0.03 0.02 -0.01 -0.02 0.03 0.01 77 1 0.00 0.12 0.04 0.01 0.01 0.00 0.00 0.04 0.01 78 1 -0.22 0.01 0.12 0.01 0.01 0.01 -0.09 0.00 0.05 79 6 -0.02 0.00 -0.08 0.00 -0.02 -0.01 -0.01 0.00 -0.03 80 1 0.00 0.08 -0.01 -0.01 -0.04 -0.02 0.00 0.04 0.01 81 1 -0.01 0.05 -0.04 -0.01 -0.03 -0.03 0.00 0.04 -0.01 82 1 -0.06 0.03 -0.22 0.01 -0.02 0.03 -0.02 0.02 -0.10 83 6 -0.04 -0.05 -0.03 0.02 0.01 0.01 0.02 0.01 0.01 84 1 -0.08 0.03 -0.04 0.04 -0.03 0.02 0.07 -0.06 0.04 85 1 -0.08 0.09 -0.01 0.03 -0.04 0.00 0.01 -0.07 0.01 86 1 -0.13 -0.17 -0.13 0.07 0.08 0.05 0.10 0.10 0.02 87 6 0.07 -0.02 0.02 -0.01 0.00 0.00 0.03 -0.01 0.01 88 1 0.22 -0.06 0.07 -0.01 0.01 -0.05 0.08 -0.03 0.05 89 1 0.05 0.08 0.04 0.02 0.00 0.04 0.01 0.02 0.00 90 1 0.02 0.08 0.02 -0.06 -0.03 0.01 0.04 0.03 0.00 73 74 75 A A A Frequencies -- 577.2406 586.4823 590.5014 Red. masses -- 3.5209 4.0583 4.5696 Frc consts -- 0.6912 0.8224 0.9388 IR Inten -- 18.7023 34.9972 144.0093 Atom AN X Y Z X Y Z X Y Z 1 25 -0.04 -0.02 -0.01 0.01 0.01 0.02 -0.06 -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 -0.02 -0.06 0.00 -0.04 -0.04 -0.03 0.10 -0.04 -0.05 4 8 -0.06 0.06 0.03 -0.03 -0.08 -0.08 0.02 -0.01 -0.01 5 7 0.08 0.04 -0.01 0.07 0.01 -0.03 -0.03 0.21 0.01 6 7 0.07 0.00 0.02 -0.01 0.13 -0.11 0.00 0.00 -0.03 7 6 -0.01 -0.03 -0.02 -0.02 -0.03 0.01 0.05 -0.01 0.08 8 6 -0.01 -0.03 0.02 -0.02 -0.01 0.04 0.10 -0.05 0.14 9 6 -0.03 0.05 0.03 -0.01 0.05 0.01 0.19 -0.06 0.02 10 1 -0.03 0.06 0.08 0.00 0.05 -0.03 0.32 0.04 -0.12 11 6 0.04 0.06 -0.04 0.04 0.05 0.00 -0.05 -0.02 0.02 12 6 0.01 0.05 0.06 0.02 0.03 0.03 -0.09 -0.07 -0.05 13 1 -0.04 0.05 0.10 -0.03 0.03 0.03 -0.02 -0.08 -0.04 14 6 0.04 0.00 0.00 0.04 -0.02 -0.02 -0.08 0.05 -0.09 15 6 0.08 0.05 0.00 0.07 0.03 0.01 -0.04 0.23 0.00 16 1 0.11 0.05 0.04 0.08 0.04 0.11 0.04 0.21 0.05 17 6 -0.03 -0.02 0.03 -0.04 -0.03 0.02 -0.05 0.03 -0.08 18 1 -0.07 -0.05 0.03 -0.14 -0.10 0.03 -0.05 -0.01 -0.07 19 6 -0.04 -0.05 -0.01 -0.07 -0.07 -0.03 0.00 -0.07 0.00 20 1 -0.01 -0.08 0.01 -0.01 -0.08 0.11 -0.02 -0.07 -0.03 21 1 -0.05 -0.04 -0.01 -0.20 -0.09 -0.01 0.05 -0.18 0.01 22 6 0.01 0.00 -0.01 0.01 0.01 -0.03 0.03 -0.09 0.05 23 1 0.03 0.09 -0.01 0.07 0.25 -0.04 -0.01 -0.25 0.06 24 1 0.04 -0.02 0.08 -0.01 -0.05 0.24 0.08 -0.07 -0.12 25 6 0.01 0.01 -0.01 0.04 -0.08 -0.03 0.00 0.01 0.02 26 1 0.01 0.08 0.08 -0.02 0.01 0.19 0.08 -0.06 -0.19 27 1 0.08 -0.04 0.01 0.21 -0.21 0.00 -0.17 0.14 -0.01 28 6 -0.07 0.02 -0.03 -0.04 -0.03 -0.01 0.07 0.00 0.03 29 1 -0.08 0.06 0.00 -0.03 0.04 0.03 0.02 -0.05 -0.13 30 1 -0.10 0.01 -0.02 -0.04 -0.13 0.00 0.22 0.05 0.01 31 6 -0.05 0.00 0.02 -0.04 0.04 0.07 0.03 0.00 0.01 32 1 -0.11 0.01 0.01 -0.08 0.00 0.07 0.11 -0.02 0.01 33 6 0.11 -0.03 -0.01 -0.05 0.17 0.01 -0.01 0.00 0.00 34 1 0.12 -0.02 -0.01 -0.14 0.12 0.19 -0.01 0.00 0.02 35 6 0.05 0.00 -0.01 0.04 0.13 -0.03 0.00 0.00 0.01 36 6 0.01 -0.05 0.15 0.09 0.02 0.00 0.01 0.00 -0.02 37 1 -0.07 -0.07 0.36 0.04 -0.05 -0.09 0.02 0.00 -0.05 38 6 0.08 -0.01 -0.14 0.08 0.00 0.10 -0.01 0.00 0.02 39 6 -0.04 -0.05 0.09 0.00 -0.12 -0.08 0.01 0.00 -0.01 40 1 -0.06 -0.10 0.30 -0.01 -0.06 -0.32 0.01 0.01 -0.03 41 6 -0.03 0.03 0.00 -0.08 -0.10 0.09 0.00 0.00 -0.01 42 6 0.04 0.03 -0.10 -0.11 -0.03 0.05 0.00 0.00 0.01 43 8 0.01 0.00 0.00 0.01 0.02 0.03 0.01 0.03 0.02 44 1 0.10 0.05 -0.22 0.05 0.10 0.08 -0.01 -0.01 0.03 45 1 0.07 0.02 -0.09 0.06 0.03 -0.02 -0.11 0.15 0.00 46 6 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 0.02 0.00 0.02 -0.05 0.00 0.01 -0.02 49 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 52 1 0.00 -0.01 -0.01 0.00 0.04 0.02 0.00 0.03 0.02 53 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.03 54 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 55 6 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 -0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 0.01 62 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 63 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 65 6 -0.08 0.08 -0.02 0.05 -0.02 -0.01 0.00 0.00 0.00 66 6 -0.01 -0.08 -0.02 0.00 -0.04 -0.02 -0.03 -0.07 -0.04 67 6 -0.01 0.00 -0.09 -0.01 0.01 0.01 0.00 0.00 0.00 68 1 -0.04 -0.03 -0.23 -0.01 0.02 0.13 0.01 0.00 0.00 69 1 0.06 -0.06 -0.05 -0.06 0.04 0.00 0.01 0.00 0.00 70 1 0.03 -0.03 -0.05 -0.06 0.04 -0.05 0.01 0.00 0.01 71 6 -0.04 -0.03 0.03 0.06 0.02 -0.03 -0.01 0.00 0.00 72 1 0.06 -0.07 0.02 0.04 0.02 -0.02 -0.01 0.00 0.00 73 1 -0.14 -0.13 0.12 0.07 0.03 -0.04 0.00 0.01 0.00 74 1 0.05 -0.06 0.01 0.06 0.02 -0.03 -0.01 -0.01 0.00 75 6 -0.05 0.00 0.02 -0.02 0.00 0.01 -0.05 -0.01 0.03 76 1 -0.01 0.06 0.01 0.01 0.04 0.00 0.02 0.06 0.01 77 1 -0.01 0.07 0.02 0.00 0.04 0.02 -0.03 0.04 0.05 78 1 -0.15 0.00 0.09 -0.09 0.00 0.05 -0.13 -0.02 0.12 79 6 -0.01 0.00 -0.07 -0.01 -0.01 -0.05 -0.02 -0.02 -0.10 80 1 -0.01 0.04 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.09 81 1 -0.01 0.04 -0.04 -0.02 0.01 -0.04 -0.01 0.01 -0.07 82 1 -0.02 0.01 -0.16 -0.02 0.00 -0.08 -0.01 -0.02 -0.15 83 6 0.04 0.05 0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 84 1 0.06 -0.01 0.01 -0.04 0.07 0.04 0.00 -0.01 0.00 85 1 0.11 -0.06 0.01 -0.09 0.02 0.01 0.00 0.00 0.00 86 1 0.11 0.14 0.16 -0.09 -0.08 -0.07 0.00 0.00 -0.01 87 6 0.04 -0.02 0.02 0.02 -0.01 0.01 0.02 0.03 0.01 88 1 0.15 -0.04 0.06 0.08 -0.03 0.03 0.20 -0.01 0.06 89 1 0.03 0.05 0.02 0.02 0.02 0.02 0.00 0.14 0.05 90 1 0.02 0.06 0.01 0.00 0.03 0.01 -0.05 0.13 0.01 76 77 78 A A A Frequencies -- 604.7030 610.4721 630.4558 Red. masses -- 4.2258 4.4623 6.2868 Frc consts -- 0.9104 0.9798 1.4723 IR Inten -- 7.9505 7.4505 1.2369 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.01 -0.01 0.01 -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 0.00 0.04 0.02 0.01 0.04 0.01 0.00 0.00 0.00 4 8 -0.01 -0.01 0.00 0.04 0.02 0.02 0.00 0.01 0.00 5 7 -0.02 -0.08 0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 6 7 0.02 0.00 0.01 -0.06 -0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.00 0.00 8 6 -0.09 -0.03 0.27 -0.03 -0.01 0.11 0.00 0.00 0.00 9 6 -0.03 -0.02 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 10 1 0.02 0.00 -0.11 0.03 -0.01 -0.05 0.00 0.00 0.00 11 6 0.02 -0.01 -0.13 -0.02 -0.02 -0.06 0.00 0.00 0.00 12 6 -0.06 0.00 0.15 -0.04 -0.01 0.05 0.00 0.00 0.00 13 1 -0.16 -0.01 0.48 -0.08 -0.02 0.19 0.00 0.00 0.00 14 6 0.08 0.00 -0.27 0.02 0.00 -0.12 0.00 0.00 0.00 15 6 -0.03 -0.03 0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 16 1 -0.16 0.04 0.25 -0.07 0.01 0.08 0.00 0.00 0.00 17 6 0.02 -0.02 0.03 0.05 0.00 -0.03 0.00 0.00 0.00 18 1 0.07 -0.03 0.03 0.12 0.01 -0.03 0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 0.03 0.04 0.01 0.00 0.00 0.00 20 1 -0.01 0.01 0.01 0.02 0.08 0.01 0.00 0.00 0.00 21 1 -0.03 0.04 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 22 6 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.09 -0.02 -0.02 -0.04 0.01 0.00 0.00 0.00 24 1 -0.01 0.01 0.05 -0.02 0.02 -0.05 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 -0.03 0.00 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 27 1 0.04 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 28 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 29 1 0.04 -0.01 0.07 0.04 -0.02 0.04 0.00 0.00 0.00 30 1 -0.07 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 31 6 0.02 0.00 -0.03 0.03 0.01 -0.03 0.00 0.00 0.00 32 1 0.00 0.01 -0.03 0.08 0.06 -0.04 0.00 0.00 0.00 33 6 0.02 0.01 0.00 -0.05 -0.04 0.02 0.00 0.00 0.00 34 1 0.07 0.03 -0.13 -0.14 -0.08 0.24 -0.01 -0.01 0.01 35 6 -0.04 0.00 0.11 0.09 -0.01 -0.28 0.00 0.00 0.00 36 6 0.03 0.00 -0.05 -0.09 -0.01 0.10 0.00 0.00 0.00 37 1 0.07 0.00 -0.17 -0.18 0.00 0.42 0.00 0.00 0.01 38 6 0.00 -0.01 0.04 -0.03 0.03 -0.11 0.00 0.00 0.00 39 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 0.00 0.00 0.00 40 1 -0.03 -0.03 0.08 0.07 0.09 -0.17 0.00 0.00 -0.01 41 6 0.04 0.02 -0.13 -0.08 -0.05 0.29 0.00 0.00 0.01 42 6 0.00 0.00 -0.02 0.02 0.00 0.04 0.00 0.00 0.00 43 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 44 1 -0.02 0.00 0.08 0.01 -0.01 -0.18 0.00 0.00 0.00 45 1 0.05 -0.01 -0.22 -0.02 0.00 -0.08 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 0.01 0.00 0.00 0.01 -0.01 -0.03 0.02 0.00 48 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.06 49 1 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.06 0.03 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.03 51 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.03 0.07 0.09 52 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.03 0.01 0.01 53 1 0.00 0.00 0.01 0.00 0.00 0.01 0.04 -0.02 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.13 0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.11 0.07 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.30 0.02 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.32 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.27 0.03 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.12 -0.09 60 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.33 0.03 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.13 -0.02 62 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.34 -0.05 63 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 -0.27 -0.12 64 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.25 0.03 65 6 -0.01 0.00 0.02 0.05 -0.01 -0.05 0.00 0.00 0.00 66 6 0.02 0.03 -0.05 0.01 0.03 -0.02 0.00 0.00 0.00 67 6 0.01 -0.01 0.03 -0.04 0.02 -0.05 0.00 0.00 0.00 68 1 0.03 -0.01 -0.04 -0.05 0.03 0.14 0.01 0.01 0.00 69 1 0.03 -0.03 0.04 -0.12 0.07 -0.07 -0.01 0.00 0.00 70 1 0.05 -0.05 0.06 -0.13 0.09 -0.16 0.00 -0.01 -0.01 71 6 -0.04 -0.01 0.02 0.11 0.02 -0.05 0.00 0.00 0.00 72 1 -0.05 0.00 0.00 0.11 0.00 -0.02 0.00 0.00 0.00 73 1 -0.02 0.01 -0.01 0.08 -0.01 0.01 0.00 0.00 0.00 74 1 -0.08 -0.01 0.03 0.19 0.02 -0.07 0.00 0.00 0.00 75 6 0.08 0.06 -0.05 0.04 0.03 -0.03 0.00 0.00 0.00 76 1 0.15 0.12 -0.07 0.07 0.04 -0.03 0.00 0.00 0.00 77 1 0.08 0.09 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 78 1 0.02 0.05 0.03 0.04 0.02 -0.01 0.00 0.00 0.00 79 6 -0.01 -0.04 -0.07 -0.01 -0.02 -0.02 0.00 0.00 0.00 80 1 -0.05 -0.11 -0.09 -0.03 -0.06 -0.03 0.00 0.00 0.00 81 1 -0.04 -0.12 -0.16 -0.03 -0.05 -0.07 0.00 0.00 0.00 82 1 -0.01 -0.07 0.09 0.00 -0.03 0.07 0.00 0.00 0.00 83 6 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 84 1 0.00 -0.02 -0.03 0.00 0.06 0.07 0.00 0.00 0.00 85 1 0.02 0.05 0.00 -0.06 -0.09 0.00 0.00 0.00 0.00 86 1 0.01 0.02 -0.01 -0.04 -0.07 0.01 0.00 0.00 0.00 87 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 88 1 -0.06 0.01 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 89 1 0.04 -0.06 0.06 0.01 -0.03 0.02 0.00 0.00 0.00 90 1 -0.10 0.04 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 654.1428 660.1160 676.5050 Red. masses -- 5.6760 5.7668 3.9071 Frc consts -- 1.4310 1.4806 1.0535 IR Inten -- 8.7812 11.2457 63.9569 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.02 0.02 0.01 -0.04 0.00 0.01 0.02 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.09 -0.14 -0.04 0.00 0.28 0.06 0.00 -0.03 -0.01 4 8 -0.10 0.26 -0.04 -0.09 0.04 -0.04 -0.06 -0.06 -0.03 5 7 -0.04 -0.07 0.01 0.16 0.05 -0.03 -0.03 -0.01 0.00 6 7 -0.19 0.00 -0.03 -0.05 -0.05 0.01 -0.03 -0.06 0.02 7 6 0.01 0.05 0.02 0.09 -0.03 0.01 -0.01 0.00 0.00 8 6 -0.03 0.00 0.01 0.08 -0.04 -0.05 -0.02 0.01 0.01 9 6 -0.03 -0.04 -0.03 0.05 -0.05 0.03 -0.01 0.01 -0.01 10 1 -0.02 -0.04 -0.08 0.10 0.06 0.16 -0.02 -0.01 -0.03 11 6 -0.03 -0.04 0.01 -0.19 -0.03 -0.08 0.03 0.00 0.01 12 6 0.05 0.06 0.00 -0.21 -0.10 -0.06 0.03 0.01 0.01 13 1 0.15 0.05 0.00 -0.25 -0.10 -0.09 0.03 0.01 0.02 14 6 -0.01 0.10 0.02 -0.06 -0.12 0.01 0.01 0.01 0.00 15 6 -0.06 0.02 -0.02 0.14 0.01 0.02 -0.03 -0.01 0.00 16 1 -0.16 0.04 -0.09 0.29 -0.02 0.16 -0.05 0.00 -0.01 17 6 0.03 0.00 0.00 0.05 -0.04 0.07 -0.01 0.01 -0.01 18 1 0.10 0.06 -0.01 0.06 -0.03 0.07 0.03 0.05 -0.01 19 6 0.04 0.07 0.02 -0.01 -0.01 -0.01 0.01 0.03 0.01 20 1 0.00 0.08 -0.04 -0.02 -0.05 -0.04 -0.01 0.01 -0.05 21 1 0.09 0.12 0.01 0.03 0.06 -0.02 0.07 0.05 0.01 22 6 -0.01 0.03 0.00 -0.01 0.01 -0.01 0.00 0.02 0.01 23 1 -0.02 -0.05 0.00 0.00 0.06 -0.01 -0.02 -0.08 0.01 24 1 -0.06 0.06 -0.09 0.02 0.00 0.04 0.00 0.04 -0.09 25 6 0.01 -0.02 0.00 -0.01 0.03 -0.01 0.00 0.01 0.01 26 1 -0.01 -0.10 -0.08 -0.01 0.06 0.04 0.01 -0.03 -0.07 27 1 -0.05 0.05 -0.01 0.02 0.00 0.00 -0.06 0.07 0.00 28 6 0.08 -0.02 0.03 -0.05 0.02 -0.02 0.02 0.00 0.01 29 1 0.09 -0.06 0.05 -0.03 0.04 0.04 0.01 0.00 0.00 30 1 0.05 -0.01 0.03 -0.14 0.04 -0.02 0.00 0.04 0.00 31 6 0.02 -0.04 -0.05 -0.03 -0.07 -0.03 0.00 -0.05 -0.04 32 1 0.06 -0.08 -0.04 -0.11 -0.08 -0.02 0.01 -0.05 -0.04 33 6 -0.14 -0.03 -0.04 -0.04 -0.01 -0.01 -0.03 -0.03 0.00 34 1 -0.22 -0.16 -0.16 -0.04 -0.03 -0.06 -0.02 -0.02 -0.03 35 6 0.12 -0.07 0.06 0.03 0.00 0.02 0.00 0.01 -0.02 36 6 0.24 0.01 0.08 0.09 0.04 0.04 0.01 0.05 0.01 37 1 0.31 0.07 0.10 0.08 0.02 0.03 -0.03 0.02 0.02 38 6 0.06 0.07 0.05 0.12 0.05 0.06 0.11 0.04 0.05 39 6 -0.09 -0.08 -0.06 0.02 -0.04 -0.01 0.06 0.00 0.02 40 1 -0.17 -0.05 -0.13 -0.05 -0.02 -0.05 0.02 0.02 -0.01 41 6 -0.06 -0.08 -0.01 -0.01 -0.04 0.00 0.02 -0.02 0.02 42 6 0.01 -0.06 -0.03 -0.04 -0.03 -0.03 -0.04 -0.02 -0.02 43 8 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 0.02 0.04 44 1 -0.02 0.32 0.06 0.10 0.12 0.06 0.12 0.01 0.05 45 1 0.00 -0.11 0.00 -0.25 0.15 -0.09 0.04 -0.03 0.01 46 6 0.00 -0.04 0.01 0.00 0.00 0.01 -0.02 0.20 0.05 47 6 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.21 -0.09 0.06 48 1 0.01 -0.05 0.04 -0.01 0.00 0.01 -0.08 0.20 0.00 49 1 -0.01 0.06 -0.03 0.00 -0.01 0.01 0.10 -0.26 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 51 1 0.02 0.02 0.06 0.00 0.00 -0.01 -0.14 -0.21 -0.40 52 1 0.02 -0.05 -0.04 0.00 0.01 0.01 -0.18 0.18 0.14 53 1 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.17 0.18 0.09 54 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.11 0.03 -0.01 55 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.05 0.00 56 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.10 -0.10 -0.06 57 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 58 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.12 -0.03 -0.07 59 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.12 -0.11 -0.01 60 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.09 -0.05 61 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.13 -0.03 0.00 62 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.05 0.02 0.02 63 1 0.04 0.00 0.03 0.00 0.00 0.00 -0.24 0.02 -0.01 64 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.16 0.06 -0.04 65 6 -0.01 0.03 0.00 -0.02 0.03 0.00 -0.03 0.02 -0.01 66 6 0.01 -0.01 0.00 0.00 0.06 0.01 0.00 -0.01 0.00 67 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.01 -0.05 68 1 -0.03 -0.03 -0.07 -0.02 -0.01 -0.09 -0.03 -0.01 -0.10 69 1 0.02 -0.04 0.02 0.01 -0.02 -0.03 0.02 -0.01 -0.04 70 1 -0.01 -0.02 -0.03 0.00 0.00 -0.03 0.00 0.01 -0.03 71 6 0.00 -0.01 0.00 -0.03 -0.02 0.02 -0.04 -0.01 0.02 72 1 0.06 -0.03 -0.03 0.01 -0.03 0.01 -0.01 -0.03 0.03 73 1 -0.05 -0.06 0.02 -0.07 -0.05 0.04 -0.07 -0.04 0.05 74 1 0.01 -0.03 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 75 6 0.00 0.01 -0.01 0.06 0.00 -0.02 -0.01 0.00 0.00 76 1 -0.01 0.02 -0.01 0.04 -0.04 -0.01 0.00 0.01 0.00 77 1 0.01 0.04 -0.01 0.01 -0.09 -0.01 0.00 0.01 0.00 78 1 -0.04 0.02 0.00 0.19 -0.01 -0.08 -0.02 0.00 0.01 79 6 -0.01 0.00 0.00 0.02 0.01 0.08 0.00 0.00 -0.01 80 1 -0.01 0.01 0.02 0.02 -0.03 0.02 0.00 0.00 0.00 81 1 -0.02 0.01 -0.02 0.03 -0.01 0.08 0.00 0.00 -0.01 82 1 -0.01 0.01 -0.01 0.05 -0.01 0.15 -0.01 0.00 -0.02 83 6 0.02 0.06 0.03 0.01 0.04 0.02 0.01 0.03 0.01 84 1 0.02 0.08 0.04 0.02 0.02 0.02 0.03 0.00 0.01 85 1 0.01 0.07 0.03 0.02 0.01 0.01 0.03 -0.01 0.01 86 1 0.01 0.06 0.02 0.04 0.07 0.04 0.04 0.07 0.04 87 6 0.03 -0.02 0.01 -0.09 0.05 -0.03 0.01 -0.01 0.00 88 1 0.02 -0.01 0.00 -0.15 0.07 -0.04 0.01 -0.01 0.00 89 1 0.03 -0.02 0.01 -0.09 0.02 -0.05 0.01 0.00 0.01 90 1 0.02 -0.02 0.01 -0.07 0.02 -0.03 0.01 -0.01 0.00 82 83 84 A A A Frequencies -- 679.8358 698.6608 708.1567 Red. masses -- 5.1067 6.7209 1.9467 Frc consts -- 1.3906 1.9329 0.5752 IR Inten -- 24.3488 241.1401 84.9282 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 -0.04 0.00 -0.07 0.07 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 0.06 0.01 0.00 0.27 -0.21 -0.04 0.03 -0.02 0.00 4 8 0.09 0.20 0.05 0.02 -0.14 -0.01 0.00 -0.02 0.00 5 7 0.06 -0.03 -0.01 0.09 -0.10 -0.02 0.01 0.00 0.00 6 7 0.03 0.12 -0.05 0.03 0.01 -0.01 0.00 0.00 0.00 7 6 0.04 0.01 0.02 0.11 0.03 0.03 0.01 0.00 0.00 8 6 0.02 -0.02 -0.01 0.00 -0.07 0.01 0.00 -0.01 0.00 9 6 -0.01 -0.03 0.00 -0.10 -0.11 -0.05 -0.01 -0.01 0.00 10 1 0.02 0.01 0.02 0.01 0.01 -0.08 0.00 0.00 -0.01 11 6 -0.09 -0.03 -0.03 -0.25 -0.09 -0.06 -0.02 -0.01 -0.01 12 6 -0.05 0.01 -0.01 -0.02 0.15 -0.02 0.00 0.02 0.00 13 1 -0.01 0.00 -0.02 0.19 0.12 -0.05 0.02 0.01 -0.01 14 6 -0.01 0.01 0.01 0.00 0.12 0.06 0.00 0.01 0.01 15 6 0.04 0.02 0.00 0.06 0.04 -0.02 0.01 0.00 0.00 16 1 0.04 0.03 0.03 -0.05 0.08 0.01 0.00 0.01 0.00 17 6 0.03 -0.03 0.04 0.07 -0.06 0.10 0.00 0.00 0.01 18 1 -0.05 -0.08 0.05 0.05 -0.05 0.09 0.00 0.00 0.01 19 6 -0.02 -0.05 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.09 -0.03 0.01 -0.01 0.00 0.00 0.00 21 1 -0.14 -0.04 -0.01 -0.02 0.09 -0.01 0.00 0.01 0.00 22 6 -0.01 -0.02 -0.02 -0.02 0.02 -0.03 0.00 0.00 0.00 23 1 0.04 0.19 -0.03 0.01 0.17 -0.03 0.00 0.01 0.00 24 1 -0.01 -0.07 0.20 0.00 -0.02 0.13 0.00 0.00 0.01 25 6 -0.01 -0.03 -0.03 -0.02 0.02 -0.02 0.00 0.00 0.00 26 1 -0.04 0.07 0.16 -0.07 0.08 0.15 0.00 0.01 0.01 27 1 0.15 -0.15 0.01 0.12 -0.09 0.01 0.01 -0.01 0.00 28 6 -0.03 0.01 -0.01 -0.04 0.02 -0.03 0.00 0.00 0.00 29 1 -0.01 0.00 0.03 0.02 0.03 0.10 0.00 0.00 0.01 30 1 -0.03 -0.08 0.00 -0.16 -0.02 -0.01 -0.01 0.00 0.00 31 6 0.01 0.10 0.07 0.01 0.02 0.00 0.00 0.00 0.00 32 1 -0.03 0.08 0.07 -0.10 0.01 0.00 0.00 0.01 0.00 33 6 0.05 0.03 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 34 1 0.00 -0.02 0.04 0.04 0.01 0.05 0.00 0.00 0.01 35 6 0.03 -0.04 0.05 -0.04 0.01 -0.03 0.00 0.00 -0.01 36 6 0.02 -0.11 -0.01 -0.08 0.03 -0.02 -0.01 0.01 0.00 37 1 0.12 -0.02 -0.01 -0.12 0.00 -0.04 -0.02 0.00 0.00 38 6 -0.22 -0.07 -0.09 0.04 0.00 0.02 0.01 0.00 0.00 39 6 -0.13 0.00 -0.05 0.07 0.03 0.03 0.01 0.00 0.01 40 1 -0.04 -0.04 0.03 0.06 0.04 0.02 0.00 0.00 0.01 41 6 -0.04 0.04 -0.05 0.03 0.00 0.02 0.00 0.00 0.00 42 6 0.09 0.05 0.05 -0.02 -0.02 -0.01 0.00 -0.01 0.00 43 8 0.00 -0.01 0.00 0.01 0.02 0.04 0.00 -0.01 -0.01 44 1 -0.25 0.02 -0.09 0.08 -0.11 0.01 0.02 -0.01 0.00 45 1 -0.09 -0.01 -0.04 -0.19 -0.22 -0.11 -0.02 -0.02 -0.01 46 6 -0.01 0.13 0.06 0.00 -0.03 -0.05 -0.01 -0.01 0.01 47 6 0.12 -0.03 0.02 -0.01 -0.02 0.02 -0.03 0.02 -0.01 48 1 -0.04 0.14 0.02 -0.01 -0.06 0.03 0.02 0.04 -0.10 49 1 0.06 -0.12 -0.03 -0.02 -0.04 0.07 0.00 0.06 -0.06 50 6 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 51 1 -0.09 -0.15 -0.23 0.02 0.04 0.02 0.01 0.01 0.02 52 1 -0.12 0.05 0.04 0.02 0.05 0.04 0.03 -0.02 -0.01 53 1 -0.10 0.11 0.10 0.02 -0.01 -0.06 0.01 -0.02 -0.02 54 6 -0.07 0.02 0.00 0.02 0.00 -0.04 -0.01 -0.02 0.12 55 6 0.03 0.03 -0.02 -0.02 0.00 0.05 0.02 -0.01 -0.10 56 6 -0.06 -0.06 -0.05 0.00 0.00 0.04 0.03 0.03 -0.07 57 6 0.03 0.02 0.04 0.00 0.01 -0.06 -0.04 -0.03 0.13 58 1 0.08 -0.02 -0.04 -0.05 0.01 0.14 0.10 0.01 -0.46 59 6 -0.08 -0.07 0.01 0.02 0.01 -0.05 -0.02 0.00 0.14 60 1 0.00 -0.05 -0.06 -0.04 -0.02 0.17 0.12 0.08 -0.51 61 6 0.08 -0.02 -0.01 -0.02 0.00 0.04 -0.01 0.01 -0.07 62 1 -0.04 0.00 0.05 0.00 0.01 -0.02 0.05 0.00 -0.13 63 1 -0.16 0.01 0.03 0.02 0.00 0.00 0.08 0.01 -0.17 64 1 0.11 0.04 -0.04 -0.05 -0.02 0.18 0.11 0.05 -0.56 65 6 0.04 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 67 6 0.03 -0.02 0.09 -0.01 0.01 -0.03 0.00 0.00 -0.01 68 1 0.02 -0.03 0.14 0.00 0.02 -0.05 0.00 0.01 -0.01 69 1 0.01 -0.01 0.09 -0.01 0.01 -0.03 0.00 0.00 -0.01 70 1 0.01 0.00 0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 71 6 0.07 0.02 -0.04 -0.03 0.00 0.02 0.00 0.00 0.00 72 1 0.03 0.04 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.00 73 1 0.11 0.07 -0.09 -0.04 -0.01 0.03 -0.01 0.00 0.01 74 1 0.02 0.03 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 75 6 0.02 0.01 -0.01 0.06 0.05 -0.05 0.01 0.00 -0.01 76 1 0.01 -0.01 -0.01 0.05 0.02 -0.05 0.01 0.00 0.00 77 1 0.01 -0.01 -0.01 0.06 0.03 -0.05 0.01 0.00 0.00 78 1 0.04 0.01 -0.03 0.09 0.05 -0.08 0.01 0.01 -0.01 79 6 0.00 0.01 0.03 0.01 0.02 0.08 0.00 0.00 0.01 80 1 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.01 81 1 0.00 0.00 0.02 0.00 -0.01 0.05 0.00 0.00 0.01 82 1 0.01 0.00 0.05 0.00 0.01 0.14 0.00 0.00 0.01 83 6 -0.02 -0.05 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 84 1 -0.04 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 85 1 -0.04 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 86 1 -0.07 -0.11 -0.06 0.03 0.04 0.02 0.00 0.01 0.00 87 6 -0.02 0.01 -0.01 -0.04 0.03 -0.01 0.00 0.00 0.00 88 1 -0.04 0.02 -0.01 -0.10 0.04 -0.04 -0.01 0.00 0.00 89 1 -0.02 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 90 1 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 737.0991 743.7327 749.0377 Red. masses -- 3.9168 3.3119 2.4678 Frc consts -- 1.2538 1.0793 0.8158 IR Inten -- 9.3968 79.1124 304.2418 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.02 0.03 0.02 -0.03 -0.03 -0.01 0.00 -0.05 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.07 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.01 4 8 -0.01 0.01 0.01 -0.03 0.04 -0.04 0.02 0.03 0.00 5 7 -0.04 0.19 0.02 -0.01 0.01 0.01 -0.01 0.03 0.00 6 7 0.00 0.00 -0.02 -0.07 0.13 -0.07 0.04 -0.07 0.04 7 6 0.08 -0.09 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 8 6 -0.05 -0.11 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 9 6 -0.15 0.03 -0.05 -0.01 0.01 0.00 -0.03 0.01 -0.01 10 1 -0.12 0.07 -0.04 -0.02 0.00 0.00 -0.03 0.01 -0.02 11 6 -0.04 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.06 0.12 0.02 0.01 0.00 0.00 0.02 0.02 0.00 13 1 0.00 0.12 0.09 -0.03 0.00 0.03 0.00 0.03 0.01 14 6 0.12 -0.09 0.00 0.02 -0.02 -0.01 0.02 -0.02 0.00 15 6 0.04 -0.10 0.06 -0.01 -0.02 0.01 0.00 -0.03 0.01 16 1 0.24 -0.17 0.05 0.03 -0.03 -0.01 0.03 -0.03 0.01 17 6 -0.11 0.10 -0.15 0.02 0.03 -0.06 -0.04 0.01 0.00 18 1 -0.14 0.03 -0.14 -0.06 -0.06 -0.04 0.00 0.05 -0.01 19 6 0.00 0.00 -0.03 0.03 -0.01 -0.03 -0.02 0.01 0.01 20 1 0.06 -0.04 0.09 0.09 0.10 0.19 -0.03 -0.07 -0.08 21 1 -0.07 -0.19 0.00 -0.19 -0.12 0.00 0.09 0.03 0.00 22 6 0.05 -0.03 0.03 0.00 -0.04 -0.01 0.01 0.02 0.02 23 1 -0.01 -0.17 0.04 0.03 0.12 -0.02 -0.02 -0.11 0.02 24 1 0.01 0.01 -0.12 -0.05 -0.07 0.15 0.03 0.05 -0.11 25 6 0.03 -0.03 0.03 -0.01 -0.05 -0.01 0.01 0.02 0.01 26 1 0.12 -0.08 -0.18 0.00 0.01 0.06 0.03 -0.03 -0.08 27 1 -0.14 0.11 0.00 0.07 -0.08 0.00 -0.07 0.07 0.00 28 6 -0.01 -0.03 0.03 0.00 0.00 0.03 0.00 -0.01 -0.01 29 1 -0.13 -0.01 -0.23 -0.04 -0.07 -0.11 -0.01 0.04 0.00 30 1 0.26 0.03 0.01 0.20 -0.08 0.03 -0.05 0.05 -0.01 31 6 -0.05 0.00 0.04 -0.01 0.14 0.10 -0.01 -0.08 -0.05 32 1 0.08 -0.02 0.04 0.09 0.10 0.10 -0.02 -0.07 -0.05 33 6 -0.01 0.00 -0.01 0.02 -0.09 -0.03 0.00 0.04 0.01 34 1 -0.02 0.00 0.02 -0.10 -0.22 0.01 0.06 0.11 -0.01 35 6 0.00 0.01 0.00 -0.02 -0.13 0.01 0.01 0.06 0.01 36 6 0.01 0.00 0.01 -0.06 0.03 -0.02 0.05 -0.03 0.01 37 1 0.01 0.00 0.01 0.02 0.09 -0.09 0.05 -0.04 -0.02 38 6 0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.02 0.00 39 6 -0.01 -0.01 0.00 0.06 0.09 0.04 -0.04 -0.04 -0.03 40 1 -0.02 -0.01 0.02 0.05 0.11 -0.01 0.01 -0.04 -0.06 41 6 0.00 0.00 -0.01 0.08 -0.04 0.01 -0.05 0.03 0.02 42 6 -0.01 0.00 0.01 0.02 -0.09 -0.02 0.01 0.07 -0.01 43 8 0.00 -0.02 -0.05 0.00 0.06 0.10 0.00 0.07 0.11 44 1 0.00 0.02 0.01 0.06 -0.11 -0.07 -0.04 0.07 -0.04 45 1 0.01 -0.20 0.06 0.01 -0.01 0.03 0.02 -0.04 0.01 46 6 0.00 0.02 0.04 0.00 -0.04 -0.07 0.00 -0.06 -0.09 47 6 0.00 0.02 -0.02 0.01 -0.04 0.03 0.02 -0.05 0.04 48 1 0.05 0.08 -0.09 -0.09 -0.16 0.20 -0.12 -0.22 0.29 49 1 0.02 0.07 -0.09 -0.04 -0.14 0.16 -0.04 -0.18 0.21 50 6 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 0.06 51 1 -0.01 -0.03 0.00 0.02 0.05 -0.02 0.02 0.06 -0.02 52 1 -0.02 -0.08 -0.07 0.04 0.13 0.12 0.04 0.16 0.15 53 1 0.00 0.00 0.06 0.00 0.01 -0.10 0.00 0.01 -0.11 54 6 -0.01 0.00 0.01 0.01 0.00 -0.03 0.01 0.00 -0.04 55 6 0.01 -0.01 -0.02 -0.02 0.01 0.05 -0.02 0.02 0.06 56 6 0.00 0.00 -0.02 -0.01 -0.01 0.04 -0.02 -0.02 0.06 57 6 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.01 58 1 -0.01 -0.01 0.07 0.02 0.01 -0.11 0.03 0.02 -0.15 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 1 -0.01 -0.01 0.07 0.02 0.01 -0.11 0.03 0.01 -0.19 61 6 0.01 0.00 -0.02 -0.01 -0.01 0.05 -0.01 -0.01 0.07 62 1 -0.02 -0.02 0.12 0.03 0.04 -0.26 0.05 0.05 -0.37 63 1 -0.03 -0.01 0.12 0.06 0.03 -0.26 0.08 0.04 -0.38 64 1 -0.02 0.00 0.09 0.04 0.00 -0.18 0.06 0.00 -0.28 65 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.02 0.01 -0.07 0.01 -0.01 0.04 68 1 0.00 0.00 0.00 -0.03 0.00 -0.09 0.01 -0.01 0.06 69 1 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.04 70 1 0.00 -0.01 0.00 -0.02 0.01 -0.07 0.01 0.00 0.04 71 6 0.00 0.00 0.00 -0.06 -0.02 0.04 0.04 0.01 -0.03 72 1 0.00 0.00 0.00 -0.05 -0.02 0.03 0.04 0.01 -0.02 73 1 0.00 0.00 0.00 -0.07 -0.03 0.04 0.05 0.02 -0.02 74 1 0.00 0.00 0.00 -0.06 -0.03 0.04 0.05 0.02 -0.03 75 6 0.08 0.04 -0.06 0.00 0.00 0.00 0.02 0.01 -0.01 76 1 0.10 0.04 -0.06 0.01 0.01 0.00 0.02 0.01 -0.01 77 1 0.07 0.03 -0.05 0.00 0.00 0.00 0.02 0.01 -0.01 78 1 0.09 0.04 -0.06 0.01 0.00 0.00 0.02 0.01 -0.01 79 6 0.01 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.02 80 1 0.01 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.02 81 1 0.02 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.02 82 1 0.01 0.01 0.13 0.00 0.00 0.01 0.00 0.00 0.02 83 6 0.00 0.00 0.00 0.03 0.06 0.03 -0.02 -0.04 -0.02 84 1 0.00 0.00 0.00 0.03 0.06 0.03 -0.02 -0.04 -0.02 85 1 0.00 0.00 0.00 0.03 0.07 0.03 -0.02 -0.05 -0.02 86 1 0.00 0.00 0.00 0.04 0.08 0.04 -0.02 -0.05 -0.02 87 6 -0.08 0.05 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.01 88 1 -0.11 0.05 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.00 89 1 -0.08 0.03 -0.03 0.00 0.00 0.00 -0.02 0.01 0.00 90 1 -0.09 0.04 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.01 88 89 90 A A A Frequencies -- 780.6235 782.4480 794.3046 Red. masses -- 1.7575 1.5144 2.3934 Frc consts -- 0.6310 0.5463 0.8897 IR Inten -- 89.6981 69.2050 432.6319 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 -0.01 -0.05 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.01 -0.02 5 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.06 -0.02 0.19 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.14 -0.03 0.45 0.00 0.00 -0.02 -0.01 0.00 0.01 11 6 0.03 0.00 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 13 1 -0.15 -0.01 0.50 0.00 0.00 -0.02 -0.01 0.01 0.02 14 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.01 0.01 -0.01 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 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 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.02 35 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.01 0.01 36 6 0.00 0.00 0.00 0.02 0.01 -0.05 0.02 -0.01 -0.01 37 1 -0.01 0.00 0.02 -0.19 -0.04 0.49 -0.01 -0.01 0.08 38 6 0.00 0.00 0.00 0.04 0.02 -0.09 -0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 -0.01 40 1 -0.01 0.00 0.02 -0.14 -0.07 0.40 0.01 0.00 0.05 41 6 0.00 0.00 0.00 0.02 0.01 -0.05 0.00 0.01 0.01 42 6 0.00 0.00 0.01 -0.07 -0.02 0.14 0.01 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.15 44 1 -0.01 0.00 0.03 -0.24 -0.07 0.64 -0.05 -0.02 0.09 45 1 -0.21 -0.04 0.62 0.01 0.00 -0.02 0.00 -0.01 0.04 46 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.05 -0.07 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 48 1 0.00 0.00 0.01 0.00 -0.03 0.05 -0.07 -0.01 -0.18 49 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.10 0.07 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.10 -0.05 52 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.23 0.19 53 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.20 54 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.18 55 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 56 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 -0.08 57 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 58 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 60 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 0.00 0.14 61 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.10 62 1 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.09 -0.04 0.44 63 1 0.00 0.00 -0.02 0.01 0.01 -0.06 -0.07 -0.07 0.52 64 1 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.12 -0.05 0.39 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 68 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 69 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -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 0.00 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 77 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 78 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 81 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 82 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.01 85 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 86 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 90 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 91 92 93 A A A Frequencies -- 814.5891 820.7067 824.6496 Red. masses -- 2.2872 2.6172 3.7910 Frc consts -- 0.8942 1.0386 1.5189 IR Inten -- 3.9605 3.3002 27.0069 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 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 0.01 -0.01 -0.04 0.00 0.00 0.00 4 8 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 5 7 0.03 -0.04 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 6 7 0.01 -0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 0.01 0.04 -0.07 -0.05 -0.01 0.18 0.00 0.00 0.01 8 6 -0.02 0.04 0.08 0.06 0.02 -0.19 0.00 0.00 0.00 9 6 0.03 -0.01 -0.03 -0.02 -0.01 0.09 0.00 0.00 0.00 10 1 -0.01 -0.03 0.06 0.05 0.00 -0.14 0.01 0.00 0.00 11 6 -0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 -0.02 -0.06 -0.04 0.00 0.12 0.00 0.00 0.00 13 1 -0.06 -0.03 0.17 0.12 0.01 -0.37 0.01 0.00 -0.01 14 6 -0.03 0.01 0.04 0.04 0.01 -0.14 0.00 0.00 0.00 15 6 0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.02 -0.03 -0.10 -0.07 0.05 0.13 -0.01 0.00 0.00 17 6 0.07 -0.01 -0.06 0.03 0.00 -0.03 0.00 0.00 0.00 18 1 0.03 -0.12 -0.04 0.04 -0.07 -0.02 0.00 0.00 0.00 19 6 0.12 0.05 -0.04 0.06 0.03 -0.03 0.00 0.00 0.00 20 1 0.24 0.21 0.34 0.13 0.11 0.19 0.01 0.01 0.01 21 1 -0.27 -0.08 0.01 -0.16 -0.04 0.00 -0.01 0.00 0.00 22 6 0.04 0.03 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 23 1 -0.02 0.13 -0.05 -0.02 0.07 -0.02 0.00 0.00 0.00 24 1 -0.03 0.02 0.04 -0.02 0.01 0.02 0.00 0.00 0.00 25 6 -0.05 0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.00 26 1 0.02 0.03 -0.05 0.03 -0.02 -0.07 0.00 0.00 0.00 27 1 -0.08 0.12 0.02 -0.07 0.09 0.01 0.00 0.01 0.00 28 6 -0.12 -0.02 0.03 -0.05 -0.01 0.02 0.00 0.00 0.00 29 1 -0.28 -0.06 -0.36 -0.13 -0.04 -0.18 -0.01 0.00 -0.01 30 1 0.26 0.09 -0.01 0.15 0.07 0.00 0.01 0.00 0.00 31 6 -0.05 -0.04 0.07 -0.03 -0.01 0.02 0.00 0.00 0.00 32 1 0.02 -0.09 0.08 0.02 -0.03 0.02 0.00 0.00 0.00 33 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 -0.01 0.00 0.05 -0.01 -0.01 0.02 0.00 -0.01 -0.01 35 6 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 36 6 0.03 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 37 1 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.02 38 6 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 40 1 0.02 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 41 6 -0.01 0.04 -0.03 -0.01 0.02 -0.02 0.00 0.01 0.00 42 6 -0.03 0.03 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 44 1 0.04 0.05 -0.07 0.02 0.02 -0.04 -0.01 0.00 0.02 45 1 -0.13 0.02 0.25 0.19 0.03 -0.60 0.01 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 0.28 0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 48 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.21 0.15 0.35 49 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.26 -0.39 0.12 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.08 51 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.11 -0.15 52 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.04 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.10 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.19 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.03 57 6 0.00 0.00 0.00 0.00 0.01 0.00 0.07 -0.21 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.07 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.12 0.03 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.08 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.05 -0.01 62 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.35 -0.16 -0.02 63 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.23 -0.01 0.04 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.11 -0.05 65 6 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 66 6 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 67 6 0.01 0.00 0.05 0.00 0.00 0.03 0.01 0.00 0.00 68 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.01 69 1 0.03 -0.02 0.07 0.02 -0.02 0.04 0.01 -0.01 0.02 70 1 0.03 -0.03 0.07 0.02 -0.02 0.05 0.00 0.02 0.01 71 6 0.03 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 72 1 0.04 0.01 -0.02 0.03 0.01 -0.02 0.01 0.00 0.00 73 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 74 1 0.05 0.01 -0.03 0.03 0.01 -0.02 0.02 0.00 -0.01 75 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 76 1 -0.04 -0.02 0.02 -0.05 -0.05 0.03 0.01 0.01 0.00 77 1 -0.03 -0.01 0.02 -0.04 -0.05 0.01 0.00 0.00 0.00 78 1 -0.01 -0.01 0.01 0.03 -0.01 -0.03 0.00 0.00 0.00 79 6 -0.01 0.00 -0.06 0.01 0.00 0.04 0.00 0.00 0.01 80 1 -0.02 -0.05 -0.09 0.02 0.05 0.07 0.00 0.00 0.01 81 1 -0.02 -0.04 -0.10 0.01 0.05 0.08 0.00 0.00 0.01 82 1 0.00 -0.02 0.02 0.00 0.02 -0.05 0.00 0.00 0.00 83 6 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 84 1 -0.01 -0.08 -0.03 0.00 -0.05 -0.02 0.00 -0.02 0.00 85 1 -0.01 -0.07 -0.03 0.00 -0.05 -0.02 0.00 -0.03 -0.01 86 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 87 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 89 1 0.06 -0.06 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 90 1 0.05 -0.06 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 94 95 96 A A A Frequencies -- 829.3880 838.1779 843.4870 Red. masses -- 3.6207 3.2721 3.1597 Frc consts -- 1.4674 1.3544 1.3245 IR Inten -- 6.5574 82.4426 3.3466 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.00 0.00 -0.02 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 -0.02 0.00 0.00 0.13 0.01 0.01 0.07 0.01 0.01 4 8 0.00 0.01 -0.06 0.06 0.04 0.02 -0.09 -0.06 -0.04 5 7 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 0.04 -0.01 6 7 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.04 0.05 -0.02 7 6 0.00 -0.01 -0.01 0.02 0.03 0.04 0.02 0.01 0.01 8 6 0.00 -0.02 0.01 -0.04 0.10 -0.03 -0.02 0.05 -0.01 9 6 0.01 0.00 0.00 -0.09 0.03 -0.01 -0.05 0.02 -0.01 10 1 0.02 0.01 0.01 -0.15 -0.06 -0.07 -0.10 -0.03 -0.04 11 6 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 12 6 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.01 -0.04 0.00 13 1 0.01 0.01 0.01 -0.07 -0.07 -0.04 -0.04 -0.04 -0.01 14 6 0.00 0.00 0.01 0.01 -0.05 -0.03 0.01 -0.04 -0.01 15 6 -0.01 0.01 0.00 0.04 -0.08 0.02 0.02 -0.05 0.01 16 1 -0.02 0.01 -0.02 0.13 -0.09 0.10 0.08 -0.06 0.07 17 6 -0.01 -0.01 0.01 -0.03 0.02 -0.01 -0.03 0.03 0.01 18 1 0.01 0.02 0.00 -0.02 0.02 -0.01 -0.03 0.07 0.01 19 6 -0.03 -0.01 0.02 -0.03 -0.01 0.00 -0.06 -0.03 0.01 20 1 -0.07 -0.04 -0.10 -0.03 -0.07 -0.05 -0.11 -0.08 -0.14 21 1 0.11 0.01 0.01 0.03 -0.02 -0.01 0.09 0.02 -0.01 22 6 -0.01 0.01 0.02 0.00 0.01 0.02 -0.02 -0.04 0.02 23 1 0.01 -0.08 0.02 -0.02 -0.07 0.02 0.02 -0.02 0.02 24 1 0.00 0.02 -0.06 0.02 0.02 -0.06 -0.01 -0.05 0.06 25 6 0.01 0.00 -0.02 0.02 0.00 0.01 0.03 -0.02 -0.03 26 1 -0.02 0.01 0.04 0.04 -0.03 -0.06 0.01 -0.01 0.02 27 1 0.03 -0.06 0.00 -0.05 0.02 0.00 0.06 -0.06 -0.02 28 6 0.04 0.00 -0.02 0.00 -0.01 -0.01 0.06 0.02 0.00 29 1 0.09 0.03 0.12 0.00 0.04 0.02 0.13 0.01 0.14 30 1 -0.10 -0.06 0.00 -0.04 0.01 -0.01 -0.06 -0.05 0.02 31 6 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.06 -0.01 32 1 0.01 0.05 -0.02 -0.01 0.00 -0.02 0.00 0.06 -0.01 33 6 0.00 -0.03 0.00 -0.01 0.05 0.00 0.02 -0.08 0.00 34 1 -0.09 -0.08 0.19 0.01 0.09 0.05 -0.03 -0.16 -0.06 35 6 0.09 0.00 -0.18 0.00 0.03 -0.04 0.02 -0.06 0.03 36 6 -0.02 -0.03 0.14 -0.05 0.02 0.01 0.06 -0.04 0.00 37 1 0.16 0.03 -0.30 -0.03 0.01 -0.09 0.08 -0.01 0.08 38 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 39 6 -0.03 0.00 0.10 -0.03 -0.05 0.00 0.05 0.08 0.02 40 1 0.06 0.03 -0.07 -0.08 -0.03 -0.05 0.14 0.06 0.06 41 6 0.08 0.07 -0.23 0.03 -0.05 -0.05 -0.03 0.08 0.04 42 6 -0.13 -0.04 0.25 0.00 -0.01 0.06 -0.03 0.00 -0.05 43 8 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.24 0.09 -0.59 0.03 0.02 -0.12 0.00 -0.04 0.07 45 1 0.00 0.00 0.02 0.01 -0.02 -0.07 0.00 -0.02 -0.01 46 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.01 0.02 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 -0.03 -0.03 0.09 0.02 0.03 -0.09 49 1 -0.01 -0.01 0.01 -0.02 -0.04 0.04 0.02 0.04 -0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 1 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 53 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 55 6 0.00 0.00 0.00 0.00 -0.01 -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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 61 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 62 1 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 0.01 -0.05 63 1 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 64 1 -0.01 0.00 0.01 -0.01 0.00 0.03 0.01 0.00 -0.03 65 6 -0.02 0.02 -0.01 0.06 -0.06 0.00 -0.10 0.10 -0.01 66 6 0.00 -0.03 0.00 0.02 0.14 0.03 0.01 0.08 0.02 67 6 0.01 0.00 0.07 0.00 0.00 -0.07 0.00 0.01 0.12 68 1 0.02 -0.01 -0.09 -0.01 -0.01 0.04 0.01 0.00 -0.08 69 1 0.08 -0.06 0.11 -0.04 0.04 -0.10 0.09 -0.07 0.19 70 1 0.07 -0.08 0.13 -0.05 0.06 -0.12 0.10 -0.09 0.21 71 6 -0.01 0.00 0.00 -0.06 -0.04 0.05 0.09 0.06 -0.08 72 1 -0.04 0.01 0.00 -0.14 -0.01 0.06 0.21 0.01 -0.08 73 1 0.02 0.02 -0.04 0.02 0.04 -0.03 -0.03 -0.06 0.05 74 1 -0.05 0.02 0.01 -0.15 -0.02 0.07 0.23 0.03 -0.11 75 6 0.02 0.00 -0.02 -0.10 -0.02 0.09 -0.05 -0.01 0.05 76 1 0.04 0.03 -0.02 -0.21 -0.15 0.12 -0.12 -0.09 0.07 77 1 0.03 0.03 -0.02 -0.15 -0.13 0.07 -0.08 -0.07 0.03 78 1 -0.01 0.00 0.01 0.06 -0.02 -0.06 0.04 -0.01 -0.04 79 6 0.00 0.00 0.02 -0.02 0.01 -0.13 -0.01 0.00 -0.07 80 1 0.01 0.02 0.04 -0.05 -0.09 -0.22 -0.03 -0.06 -0.12 81 1 0.01 0.01 0.04 -0.03 -0.09 -0.22 -0.03 -0.04 -0.13 82 1 0.00 0.01 -0.01 0.01 -0.03 0.06 0.01 -0.02 0.03 83 6 -0.01 -0.02 -0.01 0.04 0.06 0.04 -0.07 -0.10 -0.06 84 1 -0.01 -0.06 -0.03 0.00 0.17 0.05 -0.01 -0.28 -0.09 85 1 0.00 -0.04 -0.02 0.00 0.17 0.06 0.00 -0.27 -0.10 86 1 0.01 0.01 -0.01 -0.04 -0.04 -0.03 0.08 0.08 0.06 87 6 -0.03 0.01 -0.01 0.13 -0.04 0.05 0.07 -0.02 0.03 88 1 0.02 0.00 0.01 -0.13 0.02 -0.05 -0.08 0.02 -0.03 89 1 -0.04 0.04 -0.01 0.19 -0.23 0.04 0.11 -0.13 0.02 90 1 -0.04 0.04 -0.01 0.20 -0.24 0.06 0.11 -0.13 0.03 97 98 99 A A A Frequencies -- 866.4488 869.3838 880.6083 Red. masses -- 1.8012 1.3424 2.3759 Frc consts -- 0.7967 0.5978 1.0855 IR Inten -- 7.7191 19.5502 48.3211 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.01 4 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.03 -0.03 5 7 0.00 0.01 0.02 0.00 0.00 0.00 0.04 -0.06 0.01 6 7 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.08 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.01 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.05 0.02 10 1 0.00 0.00 -0.02 0.01 0.00 0.00 0.12 0.02 0.04 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.03 -0.03 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.01 13 1 -0.01 0.00 -0.01 0.01 0.01 0.00 0.08 0.07 0.01 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.02 0.02 15 6 0.01 0.01 0.02 0.00 0.00 0.00 0.04 0.00 0.01 16 1 0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 -0.03 -0.03 -0.06 0.00 0.00 0.00 -0.05 -0.04 -0.02 18 1 -0.07 -0.08 -0.05 0.00 -0.01 0.00 -0.08 -0.16 0.00 19 6 0.06 -0.04 0.06 0.00 0.00 0.00 -0.02 0.04 -0.03 20 1 0.05 -0.13 -0.03 0.00 -0.01 0.00 0.05 0.01 0.10 21 1 0.24 -0.22 0.07 0.00 -0.01 0.00 -0.10 -0.07 -0.01 22 6 0.04 0.14 0.00 0.00 0.01 0.00 0.01 0.10 0.05 23 1 0.11 -0.28 0.02 -0.01 -0.02 0.00 -0.21 -0.26 0.06 24 1 0.14 0.22 -0.41 0.00 0.02 -0.03 -0.03 0.20 -0.34 25 6 -0.12 0.08 -0.03 0.00 0.00 0.00 0.09 -0.06 0.06 26 1 -0.28 0.15 0.35 0.00 -0.01 -0.01 0.15 -0.24 -0.30 27 1 0.09 -0.28 0.05 -0.02 0.00 0.00 -0.32 0.07 0.01 28 6 -0.02 -0.08 -0.04 0.00 -0.01 0.00 0.02 -0.04 -0.02 29 1 0.04 -0.13 0.06 -0.01 0.01 0.00 0.05 0.08 0.12 30 1 -0.04 -0.31 0.00 0.00 0.00 0.00 -0.14 -0.01 -0.01 31 6 0.03 0.01 0.06 0.00 -0.01 0.00 -0.07 0.00 -0.02 32 1 0.09 0.01 0.06 0.00 0.01 0.00 -0.16 0.07 -0.03 33 6 -0.01 0.00 -0.02 0.00 0.01 0.00 0.04 0.02 0.01 34 1 -0.04 -0.03 0.03 0.00 0.01 0.01 0.00 -0.02 0.02 35 6 0.00 -0.01 0.02 0.00 0.01 0.00 0.02 0.00 0.02 36 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.04 -0.05 0.00 37 1 0.01 0.00 0.01 0.02 0.00 0.01 0.07 -0.01 0.03 38 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 -0.02 -0.03 39 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.07 0.01 40 1 0.00 0.00 0.02 0.01 0.01 0.00 0.08 0.05 0.05 41 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.02 42 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 43 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 44 1 -0.01 0.00 0.03 -0.02 0.00 -0.01 -0.06 -0.05 0.00 45 1 0.01 0.00 -0.03 -0.01 0.00 0.00 -0.08 -0.02 -0.03 46 6 0.00 0.00 0.00 -0.03 -0.04 0.07 0.00 -0.01 0.02 47 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.07 0.15 -0.37 0.03 0.04 -0.10 49 1 0.00 0.00 0.00 0.03 0.08 -0.14 0.01 0.02 -0.03 50 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 -0.01 0.07 0.06 -0.01 0.01 0.00 53 1 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 54 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 -0.02 55 6 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.01 56 6 0.00 0.00 0.00 0.02 0.01 -0.06 0.00 0.00 0.02 57 6 0.00 0.00 0.00 -0.02 -0.01 0.06 0.01 0.00 -0.02 58 1 0.00 0.00 0.01 0.09 0.02 -0.37 -0.03 0.00 0.12 59 6 0.00 0.00 0.00 0.02 0.01 -0.04 0.00 0.00 0.02 60 1 0.00 0.00 -0.01 -0.10 -0.06 0.48 0.03 0.02 -0.12 61 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.11 0.03 -0.49 -0.02 -0.01 0.12 63 1 0.00 0.00 -0.01 -0.05 -0.04 0.28 0.03 0.01 -0.13 64 1 0.00 0.00 0.00 0.02 0.00 -0.15 0.00 0.00 -0.01 65 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 66 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.04 0.01 67 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 68 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.05 69 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.02 -0.04 70 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.03 -0.04 71 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 72 1 0.01 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 73 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 74 1 0.01 0.00 -0.01 -0.03 0.00 0.02 -0.04 0.00 0.02 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 76 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.06 -0.05 0.04 77 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.05 0.01 78 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.05 0.00 -0.04 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 80 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.04 -0.07 81 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.07 82 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.05 83 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 84 1 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.03 0.01 85 1 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.03 0.01 86 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 88 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 -0.01 89 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.04 0.01 90 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.04 0.01 100 101 102 A A A Frequencies -- 890.1109 892.3056 896.1959 Red. masses -- 1.7747 3.0706 2.9040 Frc consts -- 0.8284 1.4404 1.3742 IR Inten -- 4.6173 127.3051 61.4153 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.03 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.16 0.02 0.03 0.03 0.00 0.00 4 8 0.05 0.03 0.02 -0.01 -0.01 0.00 -0.11 -0.08 -0.07 5 7 0.02 -0.03 0.01 0.02 -0.05 0.01 -0.01 0.01 0.00 6 7 -0.01 0.03 -0.01 0.00 0.05 -0.01 0.01 -0.02 0.00 7 6 -0.01 0.00 -0.01 0.02 0.05 0.01 0.00 0.01 0.00 8 6 0.00 0.00 0.00 -0.07 0.04 -0.01 -0.01 0.01 0.00 9 6 0.01 0.00 0.00 -0.11 0.10 -0.03 -0.02 0.02 -0.01 10 1 0.01 0.00 0.01 -0.21 -0.03 -0.04 -0.04 -0.01 -0.01 11 6 -0.01 0.00 0.00 0.12 0.05 0.03 0.02 0.01 0.01 12 6 0.00 0.00 0.00 -0.05 -0.19 -0.03 -0.01 -0.03 0.00 13 1 0.00 0.00 0.00 -0.19 -0.17 -0.04 -0.03 -0.03 0.00 14 6 0.00 0.00 0.00 -0.07 -0.01 -0.01 -0.01 0.00 0.00 15 6 0.01 0.01 0.00 0.01 0.04 -0.02 0.00 0.00 -0.01 16 1 0.00 0.01 0.00 -0.02 0.06 0.04 0.00 0.01 0.01 17 6 -0.02 -0.02 -0.01 -0.01 -0.05 0.02 0.01 0.01 0.01 18 1 -0.04 -0.09 0.00 -0.05 -0.15 0.03 0.03 0.05 0.00 19 6 -0.01 0.02 -0.01 0.02 0.02 -0.03 0.01 -0.01 0.01 20 1 0.02 0.02 0.05 0.09 0.02 0.14 0.00 -0.03 -0.02 21 1 -0.05 -0.04 0.00 -0.14 -0.05 -0.01 0.02 0.04 0.00 22 6 0.00 0.04 0.02 0.01 0.08 0.02 0.01 -0.01 -0.02 23 1 -0.10 -0.12 0.03 -0.17 -0.13 0.02 0.05 0.08 -0.03 24 1 -0.02 0.09 -0.15 0.01 0.13 -0.21 0.03 -0.04 0.08 25 6 0.04 -0.03 0.02 0.04 -0.04 0.05 -0.03 0.02 0.00 26 1 0.06 -0.10 -0.11 0.08 -0.17 -0.19 -0.04 0.03 0.04 27 1 -0.13 0.00 0.00 -0.25 0.05 0.02 0.05 0.03 0.00 28 6 0.02 -0.01 -0.01 0.01 -0.03 -0.02 -0.02 -0.01 0.01 29 1 0.04 0.04 0.07 0.05 0.02 0.10 -0.04 -0.05 -0.07 30 1 -0.08 -0.03 0.00 -0.13 0.00 -0.02 0.06 0.04 0.00 31 6 -0.03 0.02 0.00 -0.04 0.01 -0.02 0.01 -0.02 -0.01 32 1 -0.07 0.05 0.00 -0.15 0.05 -0.02 0.03 -0.03 -0.01 33 6 0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.02 0.01 34 1 0.00 -0.03 0.03 0.00 -0.01 0.01 0.00 0.02 -0.04 35 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.05 0.02 0.02 36 6 -0.06 0.05 -0.02 0.00 -0.01 0.00 0.14 -0.12 0.04 37 1 -0.09 0.01 -0.05 0.00 0.00 0.00 0.21 -0.03 0.10 38 6 0.05 0.01 0.02 -0.01 -0.01 -0.01 -0.11 -0.03 -0.04 39 6 0.00 -0.05 -0.01 0.01 0.01 0.00 0.02 0.14 0.03 40 1 -0.06 -0.04 -0.03 0.02 0.01 0.02 0.16 0.10 0.07 41 6 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.02 0.07 0.03 42 6 0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.06 0.02 -0.01 43 8 0.00 -0.01 -0.06 0.00 0.00 0.02 0.00 -0.01 -0.07 44 1 0.06 -0.02 0.02 -0.01 -0.03 0.00 -0.12 0.02 -0.06 45 1 -0.01 0.02 0.00 0.08 0.11 0.08 0.02 0.02 0.01 46 6 0.05 0.03 -0.09 -0.02 -0.01 0.03 0.05 0.04 -0.09 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 1 -0.09 -0.21 0.51 0.03 0.08 -0.19 -0.06 -0.20 0.47 49 1 -0.04 -0.08 0.18 0.02 0.04 -0.07 -0.03 -0.07 0.18 50 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 51 1 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.11 52 1 0.04 -0.11 -0.09 -0.01 0.04 0.03 0.04 -0.13 -0.11 53 1 0.03 -0.01 0.08 -0.01 0.00 -0.02 0.03 -0.03 0.07 54 6 -0.01 -0.01 0.07 0.00 0.00 -0.02 0.00 -0.01 0.06 55 6 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.01 0.01 0.02 56 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.03 57 6 -0.02 0.02 0.04 0.00 -0.01 -0.01 -0.01 0.02 0.03 58 1 0.07 0.01 -0.29 -0.02 0.00 0.08 0.05 0.02 -0.19 59 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.02 -0.01 -0.03 60 1 -0.05 -0.04 0.20 0.01 0.01 -0.04 -0.03 -0.02 0.09 61 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 62 1 0.03 0.03 -0.25 0.00 -0.01 0.05 0.01 0.03 -0.14 63 1 -0.12 -0.04 0.34 0.04 0.01 -0.10 -0.10 -0.02 0.23 64 1 -0.01 -0.01 0.08 0.01 0.00 -0.04 -0.01 0.00 0.08 65 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.07 -0.05 0.01 66 6 0.00 0.00 0.00 -0.03 -0.09 -0.03 0.00 -0.02 -0.01 67 6 0.00 0.00 0.03 -0.01 0.00 0.00 0.02 -0.02 -0.05 68 1 -0.01 -0.01 -0.07 0.00 0.01 -0.01 0.00 -0.01 0.15 69 1 0.04 -0.03 0.06 0.00 0.00 0.00 -0.09 0.07 -0.11 70 1 0.03 -0.03 0.07 0.00 -0.01 0.00 -0.08 0.09 -0.15 71 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.03 -0.04 0.04 72 1 0.08 0.00 -0.02 0.01 0.00 -0.01 -0.13 0.00 0.04 73 1 -0.04 -0.03 0.04 0.00 0.00 0.00 0.07 0.06 -0.06 74 1 0.09 0.00 -0.04 -0.01 0.00 0.00 -0.14 0.00 0.07 75 6 0.00 0.00 0.00 0.05 0.00 -0.05 0.01 0.00 -0.01 76 1 0.01 0.01 0.00 0.15 0.13 -0.09 0.04 0.03 -0.02 77 1 0.00 0.00 0.00 0.10 0.11 -0.02 0.01 0.01 0.01 78 1 0.00 0.00 0.00 -0.12 -0.01 0.10 -0.02 0.00 0.02 79 6 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 0.00 0.01 80 1 0.00 0.00 0.01 0.04 0.09 0.15 0.01 0.01 0.03 81 1 0.00 0.01 0.00 0.02 0.08 0.16 0.01 0.00 0.03 82 1 0.00 0.00 -0.01 -0.02 0.02 -0.13 -0.01 0.01 -0.01 83 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 84 1 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 0.09 0.03 85 1 0.01 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.08 0.03 86 1 0.03 0.04 0.02 0.00 0.00 0.00 -0.04 -0.07 -0.03 87 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 88 1 0.01 0.00 0.00 0.12 -0.05 0.04 0.02 -0.01 0.01 89 1 0.00 0.01 0.00 -0.07 0.09 -0.01 -0.01 0.02 0.00 90 1 0.00 0.01 0.00 -0.07 0.10 -0.02 -0.01 0.02 0.00 103 104 105 A A A Frequencies -- 919.9607 941.8548 948.1886 Red. masses -- 2.2956 2.1890 1.7498 Frc consts -- 1.1447 1.1441 0.9269 IR Inten -- 5.4671 14.4262 17.3290 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 0.00 0.03 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 0.01 0.00 0.00 4 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.02 -0.05 0.03 0.00 0.00 0.00 0.04 -0.05 0.02 6 7 0.02 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.07 0.00 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 8 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 10 1 0.01 0.01 -0.05 0.00 0.00 0.01 0.06 0.01 -0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 12 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 13 1 -0.04 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.02 0.14 14 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.01 0.01 0.04 0.00 0.00 0.00 0.03 0.00 0.03 16 1 -0.02 -0.01 -0.17 0.00 0.00 0.01 0.03 -0.01 -0.09 17 6 0.03 -0.03 -0.12 0.00 0.00 0.00 -0.03 -0.01 -0.05 18 1 -0.03 -0.15 -0.10 -0.01 0.00 0.00 0.13 0.13 -0.07 19 6 -0.05 0.09 0.01 0.00 0.00 0.00 -0.06 0.00 0.08 20 1 -0.19 0.36 -0.12 0.00 0.00 0.00 -0.16 -0.16 -0.27 21 1 0.14 -0.10 0.03 -0.01 0.00 0.00 0.31 0.08 0.04 22 6 -0.09 -0.05 0.11 0.00 0.00 0.00 0.01 0.04 -0.03 23 1 0.02 -0.25 0.12 0.00 0.00 0.00 0.22 0.01 -0.03 24 1 -0.27 0.03 -0.09 0.00 0.00 0.00 -0.10 0.06 -0.02 25 6 0.11 -0.01 -0.11 0.00 0.00 0.00 0.03 -0.04 -0.01 26 1 0.17 0.20 0.08 0.00 0.00 0.00 -0.05 -0.14 -0.02 27 1 0.19 -0.21 -0.07 0.00 0.00 0.00 0.16 0.17 -0.03 28 6 -0.02 0.10 -0.02 0.00 0.00 0.00 -0.05 -0.02 0.08 29 1 -0.10 0.42 -0.01 0.00 0.00 0.01 -0.19 -0.07 -0.29 30 1 -0.01 -0.15 0.01 0.00 0.00 0.00 0.29 0.17 0.03 31 6 -0.01 -0.02 0.12 0.00 0.00 0.00 -0.03 -0.02 -0.06 32 1 0.13 -0.06 0.12 -0.01 0.01 0.00 0.16 -0.01 -0.06 33 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.03 0.02 0.03 34 1 -0.02 0.04 0.14 0.00 0.00 0.00 0.03 -0.01 -0.05 35 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 37 1 0.05 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 39 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 40 1 -0.01 0.00 0.05 0.01 0.00 -0.01 0.02 0.00 -0.01 41 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 42 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 43 8 0.00 0.00 0.00 0.01 -0.01 -0.09 0.00 0.00 0.00 44 1 -0.03 0.03 0.04 0.00 0.00 0.00 0.01 -0.05 -0.02 45 1 0.00 0.04 -0.04 0.00 0.01 0.00 -0.02 0.05 -0.04 46 6 0.00 0.00 0.00 -0.10 -0.05 -0.07 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.04 -0.06 -0.11 0.00 0.00 0.00 48 1 0.00 0.00 0.01 -0.30 -0.12 0.02 -0.01 0.00 -0.01 49 1 0.00 0.00 0.00 0.02 -0.07 -0.43 0.00 -0.01 -0.02 50 6 0.00 0.00 0.00 0.07 0.10 0.18 0.00 0.00 0.01 51 1 0.00 0.00 0.00 -0.09 -0.09 -0.19 0.00 -0.01 -0.01 52 1 0.00 0.00 0.00 -0.21 0.26 0.33 -0.01 0.01 0.01 53 1 0.00 0.00 0.00 -0.16 0.36 0.35 -0.01 0.02 0.02 54 6 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.01 0.01 -0.04 -0.06 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.06 0.03 0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.03 0.04 -0.04 0.00 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.05 -0.04 0.02 0.00 0.00 0.01 63 1 0.00 0.00 0.00 0.08 -0.01 0.06 0.01 0.00 0.00 64 1 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.00 0.01 65 6 0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 66 6 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.06 67 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 68 1 0.00 0.00 0.03 -0.02 -0.02 0.00 0.01 0.01 -0.02 69 1 -0.01 0.01 -0.02 0.00 -0.02 0.06 0.01 0.01 -0.05 70 1 -0.01 0.01 -0.03 -0.03 0.00 -0.06 0.03 0.00 0.07 71 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 -0.02 72 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 73 1 0.01 0.01 -0.01 -0.03 -0.01 0.02 0.04 0.03 -0.01 74 1 -0.02 0.00 0.01 -0.01 -0.01 0.01 0.04 0.03 -0.02 75 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.03 -0.02 -0.01 76 1 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.10 0.06 -0.04 77 1 0.00 0.01 0.00 0.01 0.01 -0.02 -0.05 0.00 0.08 78 1 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.08 -0.04 0.10 79 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.06 80 1 0.01 0.01 0.02 0.00 0.01 0.00 0.00 -0.04 -0.02 81 1 0.00 0.01 0.02 0.00 0.01 0.01 0.02 -0.04 0.05 82 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.04 0.00 0.17 83 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 84 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.05 -0.02 85 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.03 0.01 0.00 86 1 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.04 0.08 0.03 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 88 1 0.03 -0.01 0.01 0.00 0.00 -0.01 0.08 -0.05 0.09 89 1 0.00 0.01 0.00 -0.01 0.01 -0.01 0.13 -0.05 0.10 90 1 -0.01 0.02 0.00 0.01 0.00 0.00 -0.15 0.11 -0.01 106 107 108 A A A Frequencies -- 949.5618 951.2585 952.7370 Red. masses -- 1.6970 1.6360 1.6702 Frc consts -- 0.9015 0.8723 0.8932 IR Inten -- 4.3657 1.0229 4.0131 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 0.02 -0.03 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 6 7 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.01 0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.02 10 1 -0.08 0.00 0.24 -0.01 0.00 0.04 0.03 0.01 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 13 1 0.05 -0.01 -0.23 0.01 0.00 -0.03 -0.04 -0.01 0.11 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 -0.02 0.03 0.01 0.00 0.00 0.01 0.01 0.00 -0.04 17 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.07 0.04 -0.04 0.01 0.01 0.00 0.01 0.01 -0.01 19 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.09 -0.06 -0.14 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 21 1 0.16 0.03 0.02 0.01 0.01 0.00 0.05 0.00 0.01 22 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 23 1 0.12 -0.01 -0.01 0.01 0.01 0.00 0.03 0.00 0.00 24 1 -0.07 0.04 -0.02 0.00 0.00 0.01 -0.03 0.01 -0.01 25 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.02 -0.07 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 27 1 0.09 0.08 -0.02 0.00 0.01 0.00 0.02 0.02 -0.01 28 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 29 1 -0.11 -0.02 -0.15 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 30 1 0.16 0.08 0.02 0.01 0.01 0.00 0.04 0.02 0.01 31 6 -0.02 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 32 1 0.09 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 33 6 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 34 1 0.02 -0.01 -0.03 -0.02 0.00 0.06 0.01 -0.03 -0.05 35 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 36 6 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.00 0.01 -0.03 37 1 -0.03 0.00 0.04 0.10 0.03 -0.23 -0.06 -0.01 0.15 38 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 39 6 0.00 0.00 0.01 0.01 0.01 -0.05 -0.01 -0.02 0.02 40 1 0.02 0.01 -0.04 -0.09 -0.04 0.23 0.04 0.01 -0.15 41 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.01 -0.02 -0.01 -0.03 0.00 0.04 0.01 0.02 -0.04 45 1 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 49 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.04 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 52 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.03 53 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 65 6 0.01 0.01 -0.01 0.00 0.00 0.12 0.09 0.09 0.01 66 6 -0.03 -0.02 0.11 -0.01 0.00 0.01 0.04 0.00 -0.01 67 6 0.00 0.00 0.01 -0.05 0.07 -0.10 0.04 0.08 -0.02 68 1 0.00 0.00 0.02 -0.10 0.00 -0.42 -0.12 -0.07 -0.13 69 1 0.00 0.00 0.03 0.09 -0.10 0.06 0.04 -0.15 0.41 70 1 -0.01 0.00 -0.01 0.02 -0.09 -0.08 -0.12 -0.07 -0.33 71 6 -0.02 0.00 0.01 0.09 0.01 0.00 -0.08 0.02 0.07 72 1 0.02 -0.01 -0.01 0.05 0.08 -0.12 0.16 -0.01 -0.10 73 1 -0.05 -0.03 0.03 0.18 0.09 -0.18 -0.24 -0.16 0.10 74 1 0.00 -0.02 0.00 -0.17 -0.01 0.05 -0.14 -0.15 0.06 75 6 0.09 0.06 -0.02 0.01 0.01 0.00 -0.02 -0.02 0.02 76 1 -0.09 -0.09 0.03 -0.02 -0.02 0.01 -0.04 0.01 0.02 77 1 0.07 -0.02 -0.12 0.01 0.00 -0.02 0.03 0.04 -0.02 78 1 0.22 0.08 -0.21 0.03 0.01 -0.03 -0.10 -0.02 0.05 79 6 -0.03 -0.06 -0.09 -0.01 -0.01 -0.01 0.03 -0.01 0.00 80 1 0.04 0.08 -0.05 0.01 0.01 -0.04 -0.01 0.02 0.13 81 1 0.01 0.10 0.07 0.01 0.01 0.03 -0.05 0.01 -0.10 82 1 -0.03 -0.01 -0.37 0.01 0.00 -0.04 -0.04 0.01 -0.01 83 6 0.00 0.00 -0.01 -0.03 -0.08 0.07 0.02 -0.11 -0.05 84 1 0.01 0.05 0.04 -0.14 -0.31 -0.29 -0.07 0.13 0.01 85 1 -0.03 -0.06 -0.01 0.14 0.41 0.07 -0.13 -0.01 -0.01 86 1 -0.02 -0.02 0.01 -0.01 -0.08 -0.21 -0.19 -0.36 -0.16 87 6 -0.04 0.00 0.07 0.00 0.00 0.01 -0.02 0.03 -0.02 88 1 0.02 0.02 -0.13 0.01 0.00 0.00 -0.11 0.05 -0.02 89 1 -0.28 0.19 -0.20 -0.02 0.02 -0.01 0.03 -0.05 0.01 90 1 0.33 -0.17 0.01 0.03 -0.01 0.00 -0.06 -0.01 0.00 109 110 111 A A A Frequencies -- 954.2793 957.8457 959.6654 Red. masses -- 1.6875 1.3695 1.3680 Frc consts -- 0.9054 0.7403 0.7423 IR Inten -- 7.2831 0.8593 0.4328 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 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 7 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 9 6 -0.02 0.01 0.00 -0.03 -0.01 0.11 0.00 0.00 0.00 10 1 -0.01 0.00 -0.06 0.19 0.03 -0.57 0.00 0.00 0.01 11 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.03 0.00 -0.09 0.00 0.00 0.00 13 1 -0.02 -0.01 0.05 -0.18 -0.02 0.57 0.00 0.00 -0.01 14 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.00 16 1 -0.03 0.03 -0.04 0.05 -0.05 -0.14 0.00 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 -0.03 0.02 0.01 -0.03 -0.03 0.00 19 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 20 1 -0.02 0.00 -0.03 0.02 -0.01 0.02 0.01 0.03 0.02 21 1 0.04 0.01 0.01 -0.03 0.01 -0.01 -0.02 -0.02 0.00 22 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.03 0.01 -0.01 -0.02 0.02 -0.01 -0.01 -0.02 0.01 24 1 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 25 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 26 1 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 27 1 0.02 0.03 -0.01 -0.03 0.00 0.01 0.00 -0.03 0.00 28 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 29 1 -0.03 0.00 -0.04 0.03 -0.01 0.03 0.01 0.02 0.02 30 1 0.04 0.03 0.00 -0.04 0.00 -0.01 -0.02 -0.02 0.00 31 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.02 0.00 -0.01 -0.04 0.00 0.00 -0.01 -0.02 0.01 33 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 34 1 0.00 0.01 0.01 0.00 0.00 0.00 0.05 0.02 -0.16 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.01 -0.10 37 1 0.02 0.01 -0.06 0.01 0.00 -0.01 -0.23 -0.07 0.59 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 39 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.10 40 1 -0.01 -0.01 0.06 0.00 0.00 0.01 0.18 0.09 -0.52 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 42 6 0.00 -0.01 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 -0.01 -0.02 0.01 0.00 0.00 0.00 0.07 0.03 -0.20 45 1 0.02 -0.02 0.00 0.04 0.03 -0.15 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.01 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 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 -0.01 65 6 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.03 66 6 0.12 -0.02 0.03 -0.02 -0.01 0.03 0.00 0.00 0.00 67 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.03 0.01 -0.02 68 1 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.02 -0.18 69 1 -0.01 0.04 -0.12 0.00 0.02 -0.05 0.05 -0.02 -0.06 70 1 0.04 0.00 0.10 0.02 0.01 0.04 0.07 -0.05 0.11 71 6 0.03 0.00 -0.02 0.01 0.00 0.00 0.04 -0.01 -0.01 72 1 -0.04 0.01 0.02 0.00 0.01 -0.01 -0.06 0.04 -0.02 73 1 0.08 0.05 -0.04 0.02 0.01 -0.02 0.15 0.09 -0.12 74 1 0.04 0.04 -0.02 -0.01 0.00 0.00 -0.08 0.03 0.03 75 6 -0.02 -0.06 0.06 0.03 0.03 0.00 0.00 0.00 0.00 76 1 -0.20 0.01 0.08 -0.07 -0.08 0.03 -0.02 -0.01 0.01 77 1 0.13 0.13 -0.12 0.01 -0.04 -0.05 0.01 0.01 -0.02 78 1 -0.26 -0.04 0.09 0.14 0.04 -0.13 0.00 0.00 -0.01 79 6 0.08 -0.03 -0.05 -0.02 -0.03 -0.02 0.00 0.00 0.00 80 1 -0.04 0.09 0.42 0.04 0.06 -0.02 0.00 0.00 -0.01 81 1 -0.15 0.01 -0.38 0.03 0.08 0.12 0.00 0.00 0.01 82 1 -0.19 0.02 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.01 83 6 -0.01 0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.04 84 1 0.02 -0.05 -0.02 0.01 0.00 0.00 -0.03 -0.12 -0.08 85 1 0.05 0.02 0.00 0.01 -0.01 0.00 0.07 0.14 0.03 86 1 0.06 0.11 0.04 0.01 0.02 0.02 0.04 0.06 -0.06 87 6 -0.08 0.11 -0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 88 1 -0.41 0.19 -0.15 0.04 0.00 -0.07 -0.01 0.00 0.00 89 1 -0.04 -0.11 -0.06 -0.10 0.08 -0.07 0.00 0.00 0.00 90 1 -0.03 -0.12 0.00 0.12 -0.06 0.01 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 971.8390 973.4332 974.5410 Red. masses -- 1.2448 1.3608 1.2418 Frc consts -- 0.6927 0.7597 0.6949 IR Inten -- 2.5707 9.8402 0.7040 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 0.01 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 -0.01 0.00 -0.01 0.02 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.02 -0.01 -0.01 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 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 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 0.01 0.00 0.01 -0.02 0.01 16 1 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 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 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 27 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.01 0.01 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 1 -0.01 0.00 0.02 0.01 0.00 -0.03 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 0.01 0.00 -0.01 -0.01 0.00 0.03 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 -0.01 0.00 0.00 0.00 44 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.02 46 6 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 48 1 -0.03 -0.01 0.00 -0.05 -0.04 0.06 -0.01 -0.01 0.00 49 1 0.01 0.00 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 50 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 51 1 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.02 54 6 0.00 0.00 0.02 -0.01 -0.01 0.05 0.00 0.00 0.01 55 6 0.00 0.00 -0.03 0.01 0.00 -0.08 0.00 0.00 -0.01 56 6 0.01 0.00 -0.04 0.02 0.01 -0.09 0.00 0.00 -0.01 57 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 58 1 -0.05 0.00 0.19 -0.13 -0.01 0.47 -0.02 0.00 0.07 59 6 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 60 1 -0.05 -0.03 0.21 -0.12 -0.06 0.51 -0.02 -0.01 0.08 61 6 0.00 0.00 0.03 -0.01 -0.01 0.08 0.00 0.00 0.01 62 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 63 1 0.01 0.01 -0.07 0.03 0.03 -0.16 0.01 0.00 -0.02 64 1 0.05 0.02 -0.18 0.12 0.05 -0.45 0.02 0.01 -0.07 65 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 66 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 -0.02 67 6 0.06 0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 68 1 -0.07 -0.08 0.11 0.02 0.03 -0.04 0.03 0.04 -0.07 69 1 -0.03 -0.07 0.29 0.01 0.03 -0.10 0.02 0.04 -0.17 70 1 -0.13 0.00 -0.28 0.04 0.00 0.09 0.08 0.01 0.16 71 6 -0.04 -0.03 -0.06 0.02 0.01 0.02 0.03 0.02 0.03 72 1 -0.21 -0.09 0.27 0.08 0.03 -0.09 0.13 0.06 -0.16 73 1 0.01 0.05 0.16 0.00 -0.02 -0.06 0.00 -0.03 -0.10 74 1 0.34 0.18 -0.11 -0.11 -0.06 0.04 -0.20 -0.10 0.07 75 6 -0.02 0.00 -0.03 0.02 0.00 0.02 -0.05 0.00 -0.06 76 1 0.16 0.04 -0.06 -0.13 -0.04 0.05 0.37 0.11 -0.14 77 1 -0.09 -0.05 0.12 0.07 0.04 -0.10 -0.19 -0.10 0.28 78 1 0.04 -0.02 0.06 -0.03 0.02 -0.05 0.06 -0.05 0.15 79 6 0.03 0.01 0.00 -0.02 0.00 0.00 0.06 0.01 0.01 80 1 -0.03 0.00 0.12 0.02 0.00 -0.10 -0.06 0.00 0.28 81 1 -0.04 -0.02 -0.13 0.04 0.01 0.10 -0.12 -0.03 -0.29 82 1 -0.06 0.01 0.04 0.05 -0.01 -0.03 -0.12 0.02 0.10 83 6 -0.02 0.00 0.05 0.01 0.00 -0.02 0.01 -0.01 -0.03 84 1 -0.05 -0.21 -0.17 0.02 0.07 0.06 0.02 0.10 0.08 85 1 0.13 0.23 0.03 -0.04 -0.08 -0.01 -0.07 -0.11 -0.01 86 1 0.07 0.10 -0.07 -0.02 -0.03 0.03 -0.04 -0.06 0.03 87 6 -0.01 -0.01 0.03 0.01 0.01 -0.02 -0.01 -0.02 0.06 88 1 0.05 -0.01 -0.05 -0.04 0.01 0.04 0.11 -0.02 -0.10 89 1 -0.11 0.08 -0.08 0.08 -0.06 0.06 -0.20 0.15 -0.15 90 1 0.15 -0.06 0.00 -0.11 0.04 0.00 0.29 -0.12 0.01 115 116 117 A A A Frequencies -- 985.5271 1003.6375 1004.4114 Red. masses -- 2.3789 1.8170 1.9645 Frc consts -- 1.3613 1.0783 1.1677 IR Inten -- 13.8995 2.1894 9.3159 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 -0.02 0.00 0.00 0.02 0.00 4 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 5 7 -0.01 0.02 -0.01 0.00 0.02 0.03 -0.02 0.00 0.02 6 7 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.01 7 6 0.02 -0.05 0.00 -0.03 0.07 -0.02 0.03 -0.06 -0.01 8 6 0.01 -0.05 0.00 -0.01 0.08 0.00 0.02 -0.07 -0.02 9 6 -0.03 0.02 -0.01 0.02 -0.04 0.08 -0.06 0.02 0.06 10 1 -0.02 0.04 0.00 0.15 -0.05 -0.39 0.11 0.06 -0.43 11 6 0.01 0.00 0.01 0.00 0.00 -0.09 0.06 0.01 -0.07 12 6 0.01 0.00 0.00 -0.02 0.01 0.04 0.00 0.00 0.03 13 1 -0.01 0.00 0.01 0.11 0.02 -0.28 0.06 0.01 -0.21 14 6 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 -0.01 0.03 15 6 -0.01 0.05 0.01 0.04 -0.09 -0.06 -0.01 0.05 -0.08 16 1 0.04 0.02 -0.10 0.03 -0.01 0.43 -0.15 0.16 0.29 17 6 -0.04 -0.05 -0.01 -0.01 0.02 -0.02 0.01 -0.03 0.00 18 1 -0.11 -0.09 -0.01 0.02 -0.01 -0.01 0.04 -0.08 0.01 19 6 0.16 -0.04 0.07 0.00 -0.01 0.00 0.02 0.01 0.01 20 1 0.20 -0.07 0.14 0.01 -0.06 -0.01 0.01 0.05 0.02 21 1 0.13 -0.22 0.10 0.03 -0.07 0.01 0.01 -0.02 0.01 22 6 -0.10 0.03 -0.06 -0.01 0.01 0.00 -0.01 0.01 0.00 23 1 0.06 0.09 -0.06 0.02 -0.03 0.01 0.01 -0.01 0.00 24 1 -0.44 0.07 0.03 -0.05 0.02 -0.02 -0.07 0.02 -0.02 25 6 -0.05 -0.10 -0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 26 1 -0.30 -0.33 0.06 -0.03 -0.03 0.02 -0.01 0.00 0.01 27 1 0.10 -0.03 -0.04 0.02 -0.03 -0.01 0.02 0.00 -0.01 28 6 0.10 0.14 0.05 0.01 0.02 0.01 -0.02 0.01 0.00 29 1 0.11 0.20 0.11 0.01 0.01 0.00 -0.06 0.08 -0.05 30 1 -0.05 0.28 0.03 0.03 0.00 0.02 0.01 0.05 -0.01 31 6 -0.06 0.01 -0.03 -0.01 0.03 0.00 0.01 -0.04 0.00 32 1 -0.16 -0.01 -0.03 0.02 0.03 0.00 0.04 -0.04 0.00 33 6 0.03 -0.05 0.02 0.02 -0.06 0.00 -0.02 0.09 0.00 34 1 0.06 -0.02 -0.04 -0.01 -0.10 0.00 0.01 0.16 0.05 35 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 36 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 37 1 0.00 0.00 -0.02 -0.02 -0.01 0.03 0.04 0.01 -0.06 38 6 0.01 0.01 0.01 0.02 0.01 0.02 -0.03 -0.02 -0.04 39 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.02 0.01 0.05 0.04 40 1 0.00 -0.04 0.02 -0.01 -0.05 0.04 0.04 0.08 -0.11 41 6 -0.02 0.04 0.00 -0.03 0.06 0.00 0.05 -0.08 0.00 42 6 -0.01 0.05 0.00 -0.02 0.06 0.00 0.03 -0.09 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 0.06 0.00 0.03 0.10 -0.05 -0.05 -0.14 0.11 45 1 0.04 -0.05 -0.02 -0.22 0.07 0.46 -0.08 -0.11 0.45 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 0.02 -0.01 0.00 -0.01 49 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.02 50 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 52 1 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.03 -0.02 53 1 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 63 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 64 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 66 6 0.00 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.03 0.00 67 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 68 1 0.01 0.00 0.08 0.02 -0.01 0.12 -0.03 0.01 -0.17 69 1 -0.03 0.03 -0.05 -0.05 0.04 -0.06 0.08 -0.06 0.08 70 1 -0.02 0.04 -0.03 -0.04 0.05 -0.07 0.06 -0.06 0.09 71 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.01 72 1 -0.05 0.01 0.01 -0.07 0.01 0.02 0.09 -0.01 -0.02 73 1 0.06 0.04 -0.04 0.07 0.05 -0.04 -0.10 -0.07 0.07 74 1 -0.04 0.01 0.02 -0.04 0.02 0.02 0.07 -0.02 -0.03 75 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.02 0.01 76 1 0.03 -0.03 0.00 0.00 0.04 -0.01 0.00 -0.07 0.02 77 1 -0.07 -0.06 0.05 0.06 0.06 -0.04 -0.10 -0.10 0.06 78 1 0.08 0.01 -0.03 -0.10 -0.01 0.04 0.15 0.02 -0.07 79 6 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 80 1 -0.02 -0.04 -0.04 0.04 0.09 0.10 -0.02 -0.05 -0.04 81 1 -0.01 -0.05 -0.06 0.01 0.08 0.10 -0.01 -0.04 -0.06 82 1 0.01 0.00 0.12 -0.03 0.01 -0.21 0.02 0.00 0.12 83 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 84 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 0.02 85 1 0.01 0.02 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 86 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 87 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 88 1 0.02 -0.01 -0.01 -0.02 0.01 -0.02 0.03 0.00 -0.02 89 1 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.01 90 1 0.04 -0.01 0.00 -0.02 -0.01 0.00 0.04 -0.01 0.00 118 119 120 A A A Frequencies -- 1005.1904 1005.7289 1013.7697 Red. masses -- 2.7724 1.3839 1.4716 Frc consts -- 1.6504 0.8248 0.8911 IR Inten -- 0.7332 0.6306 11.9479 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 -0.03 0.00 0.00 0.01 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 0.01 0.05 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.04 6 7 0.04 -0.04 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 7 6 -0.04 0.11 0.00 0.01 -0.02 0.00 -0.01 0.00 0.01 8 6 -0.02 0.12 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 9 6 0.07 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.03 10 1 -0.01 -0.10 0.16 0.01 0.02 -0.05 -0.07 -0.03 0.21 11 6 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.06 12 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.01 -0.06 13 1 0.03 0.01 -0.01 0.00 0.00 -0.02 -0.08 0.00 0.37 14 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 0.04 15 6 0.03 -0.11 0.05 -0.01 0.02 -0.01 0.03 -0.03 -0.15 16 1 0.21 -0.19 -0.04 -0.04 0.03 0.00 -0.13 0.16 0.73 17 6 -0.03 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 18 1 -0.09 0.03 -0.01 -0.01 -0.03 0.00 0.08 -0.09 0.00 19 6 0.06 -0.04 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.13 -0.13 0.09 -0.01 0.04 0.01 0.00 0.00 0.00 21 1 0.01 -0.13 0.03 -0.01 0.00 0.00 0.03 -0.07 0.01 22 6 -0.04 0.00 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 23 1 -0.04 0.04 -0.02 0.00 -0.02 0.01 0.02 -0.04 0.01 24 1 -0.15 0.02 0.01 0.00 0.00 -0.01 -0.07 0.04 -0.04 25 6 -0.03 -0.03 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.02 26 1 -0.11 -0.10 0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 27 1 -0.01 -0.06 -0.01 0.01 -0.01 0.00 0.04 -0.02 -0.01 28 6 0.02 0.07 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 29 1 0.01 0.20 0.05 -0.01 0.00 -0.01 -0.05 0.05 -0.05 30 1 -0.09 0.13 -0.01 0.01 -0.02 0.00 0.05 0.01 0.01 31 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 -0.06 -0.07 0.01 0.00 -0.03 0.01 0.07 0.00 0.00 33 6 -0.05 0.12 0.02 -0.02 0.01 0.05 0.00 0.00 -0.01 34 1 0.07 0.25 -0.09 0.08 0.04 -0.24 -0.01 0.01 0.05 35 6 0.02 0.02 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 36 6 0.01 -0.02 0.00 0.02 0.01 -0.05 0.00 0.00 0.00 37 1 0.03 0.01 0.02 -0.12 -0.03 0.31 -0.01 0.00 0.02 38 6 -0.05 -0.03 -0.02 -0.04 -0.02 0.10 0.00 0.00 0.00 39 6 0.02 0.08 0.01 0.04 0.02 -0.10 0.00 0.00 0.00 40 1 -0.03 0.07 0.07 -0.20 -0.09 0.57 -0.01 0.00 0.01 41 6 0.06 -0.11 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 42 6 0.03 -0.12 0.01 -0.01 -0.02 0.02 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 -0.15 -0.06 0.22 0.05 -0.57 0.01 0.00 -0.02 45 1 -0.06 0.13 -0.12 0.00 -0.03 0.05 0.12 0.01 -0.33 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 -0.01 0.00 0.00 0.01 49 1 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 52 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 53 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 59 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 63 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 64 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 65 6 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 67 6 -0.03 0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 68 1 -0.03 0.01 -0.20 0.00 0.00 0.04 0.00 0.00 0.00 69 1 0.09 -0.07 0.10 -0.02 0.01 -0.02 0.00 0.00 0.00 70 1 0.06 -0.09 0.10 -0.01 0.02 -0.01 0.00 0.00 0.00 71 6 -0.01 0.04 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 72 1 0.13 -0.02 -0.02 0.06 0.00 -0.02 0.00 0.00 0.00 73 1 -0.16 -0.10 0.12 -0.06 -0.04 0.04 0.00 0.00 0.00 74 1 0.14 -0.02 -0.06 0.04 -0.02 -0.02 0.00 0.00 0.00 75 6 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 76 1 0.03 0.10 -0.04 0.00 -0.02 0.01 0.00 0.00 0.00 77 1 0.12 0.13 -0.05 -0.03 -0.03 0.01 0.00 0.00 0.00 78 1 -0.19 -0.03 0.11 0.04 0.01 -0.02 -0.01 0.00 0.00 79 6 0.00 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 80 1 0.05 0.09 0.11 -0.01 -0.02 -0.02 0.00 0.00 0.00 81 1 0.00 0.10 0.11 0.00 -0.01 -0.02 0.00 0.00 -0.01 82 1 -0.03 0.01 -0.24 0.01 0.00 0.04 0.00 0.00 0.01 83 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 87 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1016.7570 1018.3367 1020.3415 Red. masses -- 1.3242 1.4002 2.8900 Frc consts -- 0.8066 0.8555 1.7727 IR Inten -- 5.8771 0.5268 5.3363 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.03 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 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 0.01 0.00 0.00 0.02 0.00 0.00 -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 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.05 -0.02 0.01 0.04 0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 -0.01 0.00 -0.02 -0.04 0.00 0.04 0.05 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 20 1 0.00 0.01 0.00 -0.01 0.04 0.01 0.00 -0.04 -0.02 21 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 0.00 -0.01 0.00 0.01 -0.03 0.02 0.00 0.03 -0.02 24 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 26 1 0.00 0.01 0.01 0.02 0.04 0.02 -0.02 -0.04 -0.02 27 1 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.02 0.03 0.01 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 -0.02 0.00 0.00 0.01 0.00 30 1 0.01 -0.01 0.00 0.02 -0.03 0.01 -0.02 0.02 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 -0.01 0.00 -0.01 -0.06 0.01 0.00 0.04 -0.01 33 6 0.00 -0.01 0.02 -0.02 -0.01 0.08 0.03 0.01 -0.09 34 1 0.03 0.00 -0.10 0.12 0.01 -0.40 -0.14 -0.04 0.48 35 6 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.00 0.03 36 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 -0.03 37 1 0.01 0.00 -0.02 0.05 0.01 -0.14 -0.05 -0.02 0.15 38 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.02 39 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 40 1 0.00 0.00 0.00 0.02 0.00 -0.06 -0.02 -0.01 0.05 41 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 8 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.03 44 1 0.00 0.01 0.01 -0.04 -0.01 0.10 0.04 0.02 -0.10 45 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 47 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 48 1 -0.02 0.06 -0.28 0.00 0.00 0.03 -0.01 0.02 -0.09 49 1 -0.13 -0.32 0.36 0.04 0.07 -0.08 -0.01 -0.05 0.09 50 6 0.04 0.11 -0.05 -0.01 -0.02 0.01 0.01 0.02 -0.02 51 1 -0.09 -0.16 0.20 0.02 0.05 -0.03 -0.01 -0.03 0.06 52 1 -0.06 -0.36 -0.34 0.01 0.09 0.08 0.00 -0.09 -0.09 53 1 0.00 0.17 0.50 0.00 -0.04 -0.12 0.01 0.02 0.10 54 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 55 6 0.03 0.03 -0.01 0.02 0.02 -0.07 -0.14 -0.16 -0.09 56 6 0.00 -0.03 0.01 -0.01 -0.03 0.07 -0.04 0.21 0.07 57 6 -0.01 -0.02 0.02 -0.01 -0.02 0.05 -0.01 0.04 0.04 58 1 0.02 0.01 0.07 -0.11 0.04 0.40 -0.17 -0.23 0.23 59 6 0.02 0.02 0.00 0.02 0.02 -0.09 -0.01 -0.02 -0.07 60 1 0.00 -0.02 -0.07 0.08 0.02 -0.36 0.08 0.27 -0.20 61 6 -0.03 0.01 -0.01 -0.02 0.00 0.03 0.18 -0.06 0.05 62 1 0.01 -0.01 -0.09 0.07 0.00 -0.30 0.09 0.06 -0.22 63 1 0.01 0.00 0.07 -0.14 -0.02 0.48 -0.07 -0.08 0.31 64 1 -0.04 -0.02 0.00 0.04 0.04 -0.17 0.22 -0.06 -0.05 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 73 1 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 74 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 82 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 83 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1021.2139 1037.7416 1050.6413 Red. masses -- 1.8712 1.3150 1.4773 Frc consts -- 1.1497 0.8343 0.9608 IR Inten -- 4.4189 0.5817 0.1672 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 0.00 0.00 5 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 7 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.02 0.05 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 -0.05 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 16 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.04 -0.04 0.03 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 18 1 0.05 0.06 -0.01 -0.01 0.00 0.00 -0.01 0.04 -0.01 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.05 0.00 21 1 0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 -0.03 0.04 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.01 30 1 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.02 0.07 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 33 6 0.04 0.02 -0.14 -0.01 0.00 0.01 -0.01 0.00 0.00 34 1 -0.21 -0.04 0.71 0.01 0.01 -0.04 0.00 0.01 -0.01 35 6 -0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.07 -0.02 0.21 0.00 0.00 -0.01 0.00 -0.01 0.00 38 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 0.00 0.07 0.00 0.00 0.00 -0.01 0.00 0.02 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.06 0.01 -0.15 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 0.00 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 49 1 0.01 0.02 -0.04 -0.01 -0.02 0.02 0.00 -0.01 0.01 50 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.01 0.02 -0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 52 1 -0.01 0.04 0.04 0.00 -0.04 -0.03 0.00 -0.01 -0.01 53 1 0.00 -0.01 -0.03 0.00 0.02 0.04 0.00 0.00 0.01 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.08 0.09 -0.01 -0.01 -0.01 0.05 0.00 0.00 0.00 56 6 0.01 -0.12 0.02 0.00 0.01 0.01 0.00 0.00 0.00 57 6 0.00 -0.03 0.02 0.02 0.03 -0.10 0.00 0.00 0.00 58 1 -0.01 0.13 0.23 0.11 -0.03 -0.35 0.00 0.00 0.00 59 6 0.03 0.03 -0.04 0.01 -0.01 -0.06 0.00 0.00 0.00 60 1 0.02 -0.11 -0.19 0.05 0.03 -0.11 0.00 0.00 0.00 61 6 -0.10 0.03 0.01 -0.03 -0.01 0.10 0.00 0.00 0.00 62 1 0.01 -0.03 -0.10 -0.12 -0.02 0.57 0.00 0.00 0.00 63 1 -0.08 0.02 0.27 -0.07 -0.07 0.36 0.00 0.00 0.00 64 1 -0.06 0.06 -0.18 0.12 0.04 -0.56 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 68 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.06 69 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.02 0.03 70 1 0.01 -0.01 0.01 0.00 0.00 0.01 0.02 -0.03 0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.03 73 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 74 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.07 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.16 0.14 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.13 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.05 -0.16 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.03 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 0.10 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.10 -0.31 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.19 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 84 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.02 85 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.08 -0.04 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 -0.20 0.16 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.34 0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.35 -0.08 127 128 129 A A A Frequencies -- 1054.0283 1059.5923 1061.0470 Red. masses -- 1.4616 1.3969 2.1515 Frc consts -- 0.9567 0.9241 1.4271 IR Inten -- 0.3852 0.1975 2.7443 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.01 0.00 0.00 0.00 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 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 -0.01 0.01 0.05 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 0.01 0.00 0.00 0.01 -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 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 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 0.01 -0.01 0.01 0.00 -0.01 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 -0.02 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 -0.01 -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 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 33 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.05 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 35 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.04 0.08 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 38 6 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 40 1 0.04 -0.04 -0.02 0.03 0.03 -0.11 0.00 0.01 -0.01 41 6 0.04 -0.02 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 42 6 0.01 -0.05 0.00 0.00 0.00 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 -0.05 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 48 1 -0.01 0.01 -0.02 0.02 0.00 -0.01 -0.02 0.02 -0.01 49 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 51 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 52 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.03 0.03 53 1 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 0.03 0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.06 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.02 57 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.17 0.04 58 1 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.21 -0.28 0.15 59 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.17 -0.03 60 1 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.38 0.08 0.10 61 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.05 -0.03 62 1 0.01 0.00 0.01 -0.03 -0.02 -0.01 0.45 0.28 0.03 63 1 0.00 -0.01 0.01 -0.01 0.03 0.00 0.19 -0.47 -0.01 64 1 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.17 0.07 -0.01 65 6 0.03 0.05 0.03 -0.02 -0.01 0.05 0.00 0.00 0.00 66 6 0.01 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 67 6 0.06 0.00 -0.03 0.02 -0.08 -0.04 0.00 -0.01 0.00 68 1 -0.02 -0.05 0.21 0.07 0.00 0.32 0.01 0.00 0.03 69 1 -0.09 0.02 0.10 -0.16 0.14 -0.28 -0.01 0.01 -0.03 70 1 -0.15 0.08 -0.31 -0.07 0.16 -0.07 0.00 0.01 0.00 71 6 0.02 -0.01 0.06 -0.01 0.10 -0.01 0.00 0.01 0.00 72 1 0.02 0.07 -0.13 0.37 -0.01 -0.14 0.04 0.00 -0.01 73 1 0.08 0.03 -0.14 -0.31 -0.21 0.17 -0.03 -0.02 0.02 74 1 -0.30 -0.08 0.12 0.15 -0.12 -0.08 0.02 -0.01 -0.01 75 6 0.00 0.01 0.01 -0.03 0.04 0.02 0.00 0.00 0.00 76 1 -0.02 -0.03 0.01 -0.04 -0.11 0.04 0.00 -0.01 0.00 77 1 -0.02 -0.02 0.00 -0.13 -0.13 0.06 -0.01 -0.01 0.01 78 1 0.03 0.01 -0.03 0.18 0.03 -0.10 0.02 0.00 -0.01 79 6 0.01 -0.01 0.00 0.02 -0.04 0.02 0.00 0.00 0.00 80 1 0.00 0.01 0.04 0.03 0.07 0.17 0.00 0.01 0.01 81 1 -0.01 0.01 -0.02 -0.04 0.08 0.00 0.00 0.01 0.00 82 1 -0.01 0.00 -0.02 -0.05 0.00 -0.15 0.00 0.00 -0.01 83 6 -0.12 0.01 -0.04 -0.01 -0.03 0.05 0.00 0.00 0.01 84 1 0.07 -0.37 -0.05 -0.07 -0.13 -0.13 -0.01 0.00 -0.01 85 1 0.10 -0.36 -0.13 0.07 0.23 0.05 0.00 0.03 0.01 86 1 0.22 0.42 0.22 -0.01 -0.04 -0.11 -0.01 -0.01 -0.02 87 6 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 88 1 0.03 -0.01 0.02 0.04 -0.03 0.05 0.00 0.00 0.00 89 1 0.00 0.01 0.01 0.06 -0.02 0.05 0.01 0.00 0.00 90 1 -0.03 0.03 -0.01 -0.11 0.08 -0.02 -0.01 0.01 0.00 130 131 132 A A A Frequencies -- 1069.2664 1076.7020 1084.6601 Red. masses -- 1.3816 2.3670 3.9695 Frc consts -- 0.9307 1.6167 2.7515 IR Inten -- 0.3821 16.4178 59.4282 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 -0.01 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 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.01 0.01 -0.07 0.17 -0.10 6 7 0.00 0.00 0.00 -0.03 0.10 0.02 -0.06 0.16 0.01 7 6 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.02 0.00 8 6 0.01 0.01 -0.04 0.00 0.03 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.05 0.00 10 1 0.03 0.00 -0.09 0.00 0.00 0.00 -0.08 -0.16 -0.02 11 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.05 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.01 13 1 0.00 0.00 0.01 0.01 -0.01 0.01 -0.03 0.08 -0.04 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 -0.01 -0.03 15 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.10 -0.06 0.02 16 1 0.01 0.00 0.01 0.02 0.00 0.09 0.12 -0.16 -0.11 17 6 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.24 -0.09 0.11 18 1 0.01 0.01 0.00 -0.17 -0.23 -0.02 0.38 -0.07 0.10 19 6 0.00 -0.01 0.00 0.05 0.11 -0.01 0.01 -0.10 0.00 20 1 0.00 -0.02 0.00 -0.03 0.44 0.04 0.00 -0.02 0.03 21 1 0.00 0.00 0.00 -0.02 -0.04 0.01 0.06 -0.13 0.00 22 6 0.00 0.00 0.00 0.00 -0.10 0.03 -0.09 0.08 0.02 23 1 -0.01 0.00 0.00 0.27 0.01 0.03 -0.30 -0.05 0.02 24 1 0.00 0.01 -0.01 -0.02 -0.12 0.14 -0.05 0.12 -0.14 25 6 0.00 0.00 0.00 -0.04 0.12 -0.02 0.08 0.03 -0.04 26 1 0.00 -0.01 0.00 -0.10 0.15 0.14 0.07 0.04 -0.01 27 1 -0.01 -0.01 0.00 0.30 0.18 -0.01 0.02 -0.03 -0.03 28 6 0.00 0.00 0.00 0.11 -0.08 0.02 -0.06 -0.02 0.01 29 1 -0.01 0.02 0.00 0.19 -0.27 0.10 -0.21 0.26 -0.15 30 1 0.00 0.00 0.00 -0.02 -0.06 0.02 0.07 -0.14 0.02 31 6 0.00 0.00 0.00 -0.11 -0.13 -0.07 -0.03 -0.17 -0.01 32 1 0.01 0.00 0.00 -0.35 -0.15 -0.06 0.03 -0.29 0.02 33 6 0.00 0.00 0.00 0.07 0.02 0.00 0.08 -0.02 0.02 34 1 0.00 0.01 0.00 -0.01 -0.06 0.12 0.01 -0.12 -0.01 35 6 0.00 0.00 0.00 0.02 0.02 0.02 0.02 -0.01 0.01 36 6 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.01 37 1 0.00 0.00 0.00 -0.02 0.03 0.01 -0.02 0.04 0.00 38 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 39 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 40 1 0.02 0.01 -0.05 0.05 -0.02 0.01 0.06 -0.03 0.01 41 6 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.02 0.03 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -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 0.00 0.01 -0.01 -0.08 -0.02 0.01 -0.07 0.00 45 1 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.08 -0.06 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 52 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 53 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.01 0.00 -0.04 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 65 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 68 1 0.04 0.00 0.17 0.00 0.00 -0.01 0.01 0.01 0.01 69 1 -0.09 0.08 -0.13 0.00 0.00 -0.01 0.00 0.01 -0.03 70 1 -0.05 0.07 -0.07 0.01 0.00 0.01 0.01 0.00 0.03 71 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 72 1 0.19 0.00 -0.08 0.02 0.00 0.00 -0.02 -0.01 0.02 73 1 -0.15 -0.10 0.07 -0.03 -0.02 0.02 0.01 0.01 0.01 74 1 0.04 -0.07 -0.03 0.02 -0.01 -0.01 0.03 0.02 -0.01 75 6 0.06 -0.07 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 76 1 -0.02 0.18 -0.04 -0.01 0.01 0.00 -0.04 -0.03 0.02 77 1 0.27 0.25 -0.15 0.03 0.03 -0.02 0.01 -0.01 -0.02 78 1 -0.36 -0.06 0.17 -0.04 -0.01 0.01 0.02 0.01 -0.03 79 6 -0.03 0.08 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 80 1 -0.07 -0.18 -0.34 0.00 0.00 0.00 -0.01 0.00 0.03 81 1 0.03 -0.15 -0.08 0.00 0.00 -0.01 -0.01 -0.01 -0.05 82 1 0.11 -0.02 0.36 0.00 0.00 0.00 -0.02 0.00 0.02 83 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 84 1 -0.03 -0.09 -0.06 0.00 0.00 0.00 -0.01 0.05 0.00 85 1 0.04 0.07 0.01 0.00 0.01 0.00 -0.01 0.05 0.02 86 1 0.01 0.01 -0.03 0.00 0.00 0.00 -0.04 -0.07 -0.04 87 6 -0.03 -0.01 0.05 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 88 1 0.04 0.00 -0.06 0.05 -0.02 0.01 0.06 -0.02 0.02 89 1 -0.16 0.12 -0.10 -0.02 0.03 0.00 -0.02 0.03 0.00 90 1 0.17 -0.07 0.01 0.00 0.03 -0.01 -0.02 0.04 -0.01 133 134 135 A A A Frequencies -- 1099.0649 1102.7765 1113.2415 Red. masses -- 1.5837 1.7245 1.6176 Frc consts -- 1.1271 1.2357 1.1811 IR Inten -- 1.2694 5.9875 31.2188 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 0.00 0.00 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 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.05 -0.04 6 7 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.06 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 10 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.08 -0.19 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.13 0.07 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 16 1 -0.05 0.00 -0.01 0.00 0.00 0.00 0.04 -0.05 -0.04 17 6 0.06 0.01 0.00 0.01 0.00 0.00 0.06 -0.07 0.03 18 1 0.10 -0.02 0.00 0.01 0.00 0.00 -0.12 -0.35 0.07 19 6 -0.06 0.03 -0.05 0.00 0.00 0.00 -0.06 0.02 0.00 20 1 -0.12 0.23 -0.06 -0.01 0.02 0.00 -0.14 0.20 -0.07 21 1 -0.07 0.09 -0.06 0.00 0.00 0.00 0.13 -0.21 0.02 22 6 0.12 -0.01 0.02 0.01 0.00 0.00 0.02 0.03 0.01 23 1 0.27 -0.12 0.03 0.01 -0.01 0.00 0.37 -0.10 0.02 24 1 0.52 -0.07 -0.05 0.03 0.00 0.00 -0.10 0.06 -0.05 25 6 -0.09 -0.08 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 26 1 -0.37 -0.35 0.10 -0.02 -0.02 0.01 -0.04 -0.13 -0.04 27 1 -0.16 -0.29 0.02 -0.01 -0.02 0.00 0.19 0.28 -0.02 28 6 0.02 0.08 0.04 0.00 0.00 0.00 -0.03 -0.03 0.00 29 1 -0.06 0.29 -0.01 -0.01 0.02 0.00 0.03 -0.27 -0.01 30 1 0.00 0.10 0.03 0.00 0.00 0.00 -0.05 0.30 -0.05 31 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.03 0.10 0.01 32 1 -0.04 -0.09 0.01 0.00 0.00 0.00 -0.27 0.20 0.00 33 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 -0.01 34 1 0.04 0.03 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 37 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 40 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.01 45 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 46 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 0.00 0.00 47 6 -0.01 0.00 0.01 0.13 -0.03 -0.12 0.00 0.00 0.00 48 1 0.01 0.00 0.01 -0.24 0.07 -0.24 0.00 0.00 0.00 49 1 0.00 0.02 -0.03 0.07 -0.23 0.41 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.12 0.02 0.07 0.00 0.00 0.00 51 1 -0.01 -0.02 -0.02 0.13 0.41 0.39 0.00 0.00 0.00 52 1 -0.01 -0.01 0.00 0.27 0.07 0.04 0.00 0.00 0.00 53 1 0.00 0.01 0.01 0.12 -0.25 -0.25 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 -0.01 0.02 -0.04 -0.09 0.00 0.00 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.05 -0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.01 0.05 -0.02 0.04 0.00 0.00 -0.01 63 1 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.03 0.09 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 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 0.01 0.00 0.00 0.01 69 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 70 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 -0.01 73 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 74 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 76 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.02 77 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 80 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 82 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 83 6 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 -0.01 0.00 85 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 86 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 136 137 138 A A A Frequencies -- 1122.7726 1125.6695 1128.9995 Red. masses -- 1.4286 1.9687 1.5405 Frc consts -- 1.0610 1.4698 1.1569 IR Inten -- 26.3516 54.2630 16.1079 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 -0.04 -0.01 -0.01 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 -0.03 0.04 -0.03 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.05 0.06 0.02 0.00 0.00 0.00 9 6 0.00 0.02 0.00 -0.03 0.17 0.00 0.00 0.00 0.00 10 1 0.02 0.05 0.01 0.23 0.52 0.09 0.00 0.01 0.00 11 6 -0.01 -0.01 0.00 -0.09 -0.09 -0.04 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.04 -0.09 0.01 0.00 0.00 0.00 13 1 0.04 -0.01 0.01 0.46 -0.17 0.14 0.01 0.00 0.00 14 6 0.01 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.06 -0.02 0.03 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.03 -0.13 0.05 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 0.09 -0.02 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.05 -0.15 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.09 -0.05 0.01 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 -0.01 0.04 -0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.03 -0.07 -0.01 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.08 0.10 -0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.12 0.04 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 38 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 0.00 -0.02 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 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 44 1 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 45 1 0.00 -0.03 0.00 -0.04 -0.28 -0.02 0.00 0.00 0.00 46 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.01 -0.03 0.00 47 6 0.03 -0.08 0.07 0.00 0.01 -0.01 -0.05 0.03 -0.02 48 1 -0.25 -0.07 0.08 0.03 0.01 -0.01 0.06 0.00 -0.05 49 1 0.38 0.53 -0.38 -0.04 -0.07 0.05 -0.17 -0.18 0.09 50 6 -0.03 0.07 -0.03 0.00 -0.01 0.00 0.04 -0.01 0.01 51 1 -0.01 0.05 0.28 0.00 0.00 -0.03 -0.02 -0.08 -0.14 52 1 0.06 -0.19 -0.22 -0.01 0.02 0.03 -0.05 0.03 0.05 53 1 0.11 -0.10 0.11 -0.01 0.01 -0.02 -0.05 0.09 0.03 54 6 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.06 0.03 0.02 55 6 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.10 0.00 -0.02 56 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.07 -0.07 0.01 57 6 0.02 -0.04 0.00 0.00 0.01 0.00 0.02 -0.05 -0.01 58 1 -0.03 -0.02 -0.05 0.01 -0.01 0.01 -0.37 0.31 -0.11 59 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.02 60 1 0.19 0.00 0.05 -0.03 0.00 -0.01 0.38 -0.01 0.09 61 6 0.00 0.04 0.00 0.00 -0.01 0.00 0.03 0.07 0.01 62 1 0.13 -0.02 0.04 -0.02 0.00 -0.01 0.17 -0.02 0.06 63 1 -0.04 0.03 -0.02 0.01 -0.01 0.00 -0.25 0.15 -0.05 64 1 0.05 0.20 0.03 -0.01 -0.04 -0.01 0.17 0.52 0.09 65 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 69 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 76 1 0.01 0.00 -0.01 0.10 0.08 -0.06 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.04 0.06 0.00 0.00 0.00 78 1 -0.01 0.00 0.01 -0.09 -0.04 0.11 0.00 0.00 0.00 79 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 80 1 0.00 0.01 0.00 0.04 0.04 -0.05 0.00 0.00 0.00 81 1 0.00 0.01 0.01 0.03 0.05 0.13 0.00 0.00 0.00 82 1 0.00 0.00 -0.01 0.03 -0.01 -0.14 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1139.9744 1145.9865 1162.0033 Red. masses -- 2.1851 2.1488 2.5204 Frc consts -- 1.6731 1.6627 2.0051 IR Inten -- 49.4368 5.5706 1.0859 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 -0.01 0.04 -0.03 0.02 -0.05 -0.02 6 7 0.01 0.03 0.01 -0.02 0.05 0.01 0.01 -0.04 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 0.00 0.00 0.00 0.04 0.00 0.01 -0.03 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 0.01 16 1 -0.01 0.01 0.01 0.11 -0.06 -0.03 -0.01 0.00 -0.11 17 6 0.01 0.02 -0.01 -0.09 -0.13 0.06 -0.03 0.11 0.13 18 1 0.05 0.08 -0.02 -0.19 -0.30 0.08 0.06 0.04 0.14 19 6 0.01 -0.01 0.00 -0.01 0.10 -0.02 0.00 -0.04 -0.14 20 1 0.00 0.04 0.00 0.12 -0.18 0.08 0.13 -0.04 0.18 21 1 0.00 -0.02 0.00 -0.14 0.27 -0.04 -0.24 -0.36 -0.08 22 6 -0.02 -0.01 0.00 0.09 -0.01 0.03 -0.01 0.02 0.12 23 1 -0.07 0.02 0.00 0.15 -0.07 0.03 -0.04 -0.27 0.14 24 1 0.07 -0.03 0.02 -0.29 0.08 -0.04 -0.10 0.11 -0.20 25 6 0.01 0.02 0.00 -0.06 -0.06 -0.02 0.00 -0.01 -0.12 26 1 -0.05 -0.03 0.02 0.18 0.27 0.02 -0.01 0.17 0.15 27 1 0.02 0.00 0.00 -0.11 -0.21 0.00 0.23 -0.18 -0.08 28 6 0.02 -0.02 0.01 -0.05 0.09 0.01 0.01 0.00 0.14 29 1 -0.01 0.08 0.00 0.01 -0.19 -0.04 -0.06 -0.16 -0.15 30 1 0.02 -0.09 0.02 -0.01 0.21 -0.02 0.38 -0.06 0.13 31 6 -0.04 -0.02 -0.01 0.13 -0.06 -0.04 -0.02 0.06 -0.15 32 1 -0.06 -0.04 -0.01 0.40 -0.12 -0.03 -0.07 -0.06 -0.13 33 6 0.02 0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 34 1 0.03 0.04 0.00 -0.03 -0.06 0.05 -0.03 0.01 0.12 35 6 -0.04 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.00 36 6 0.02 -0.11 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 37 1 -0.30 -0.48 -0.16 -0.05 -0.06 -0.02 -0.02 -0.04 -0.01 38 6 0.14 -0.01 0.05 0.03 -0.01 0.01 -0.01 0.01 0.00 39 6 -0.09 0.17 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 40 1 -0.42 0.27 -0.10 -0.05 0.03 -0.01 -0.01 0.00 0.00 41 6 -0.10 0.01 -0.03 -0.03 0.02 -0.01 0.02 -0.02 0.00 42 6 -0.01 -0.06 -0.01 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 0.23 -0.21 0.06 0.06 -0.10 0.01 -0.04 0.10 0.00 45 1 -0.01 0.02 0.00 0.01 -0.08 0.00 -0.02 0.07 0.00 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 49 1 -0.02 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 -0.01 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 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 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 63 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 67 6 0.05 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 68 1 -0.02 -0.05 0.14 0.00 -0.01 0.05 -0.01 0.00 -0.03 69 1 -0.06 0.00 0.09 -0.02 0.01 0.01 0.01 -0.01 0.01 70 1 -0.07 0.04 -0.16 -0.02 0.01 -0.03 0.01 -0.01 0.01 71 6 0.04 -0.01 0.03 0.01 -0.01 0.01 0.00 0.01 0.00 72 1 -0.01 0.05 -0.08 -0.02 0.01 -0.01 0.02 0.00 0.00 73 1 0.10 0.04 -0.13 0.04 0.02 -0.03 -0.03 -0.02 0.02 74 1 -0.15 -0.03 0.07 -0.03 0.00 0.01 0.01 -0.01 -0.01 75 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 76 1 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 77 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 78 1 0.00 0.00 0.00 -0.03 -0.01 0.02 0.02 0.01 -0.02 79 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 80 1 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 81 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 82 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 83 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 84 1 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 85 1 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 86 1 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.01 0.03 0.02 87 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 89 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 90 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 142 143 144 A A A Frequencies -- 1175.8366 1179.4742 1188.6318 Red. masses -- 1.5035 1.4592 1.1128 Frc consts -- 1.2247 1.1960 0.9263 IR Inten -- 9.8763 121.7318 1.7605 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 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.01 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 0.00 0.00 0.00 6 7 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 7 6 -0.03 0.04 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 8 6 -0.01 -0.09 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 9 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 10 1 0.01 0.03 0.01 0.00 0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.06 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 12 6 0.04 -0.06 0.01 0.03 -0.04 0.01 0.00 0.00 0.00 13 1 0.37 -0.12 0.10 0.33 -0.09 0.09 0.00 0.00 0.00 14 6 -0.01 0.04 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 15 6 0.01 -0.03 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 16 1 0.04 -0.04 0.01 0.08 -0.05 0.02 0.00 0.00 0.00 17 6 0.01 0.03 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 18 1 -0.08 0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 21 1 0.01 -0.13 0.00 0.01 0.10 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.08 -0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 24 1 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.00 -0.01 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 27 1 0.05 0.06 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 28 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.00 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 30 1 -0.06 0.11 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 31 6 0.03 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 32 1 -0.05 -0.06 0.02 0.04 0.01 0.00 0.00 0.00 0.00 33 6 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 34 1 0.00 0.04 0.01 -0.01 -0.07 -0.02 0.00 0.00 0.00 35 6 0.02 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 36 6 0.00 0.06 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 37 1 0.17 0.26 0.09 -0.23 -0.34 -0.13 0.00 0.00 0.00 38 6 0.01 -0.04 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 39 6 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 40 1 0.04 -0.02 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 41 6 -0.04 0.05 -0.01 0.05 -0.06 0.01 0.00 0.00 0.00 42 6 0.00 -0.03 -0.01 0.00 0.04 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 0.13 -0.41 0.00 -0.18 0.55 0.00 0.00 -0.01 0.00 45 1 -0.18 0.54 -0.03 -0.15 0.43 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 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 -0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 58 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.09 -0.10 0.03 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 60 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.21 -0.04 -0.06 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 -0.09 -0.12 63 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.36 -0.39 0.05 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.18 0.61 0.10 65 6 -0.02 0.03 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 66 6 0.00 -0.04 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 67 6 0.01 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 68 1 0.02 -0.01 0.08 -0.02 0.01 -0.09 0.00 0.00 0.00 69 1 -0.04 0.02 -0.02 0.04 -0.03 0.02 0.00 0.00 0.00 70 1 -0.01 0.04 -0.01 0.02 -0.04 0.03 0.00 0.00 0.00 71 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 72 1 -0.05 0.01 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 73 1 0.06 0.04 -0.04 -0.08 -0.05 0.05 0.00 0.00 0.00 74 1 -0.03 0.03 0.02 0.04 -0.03 -0.02 0.00 0.00 0.00 75 6 0.00 0.03 0.01 0.00 0.02 0.01 0.00 0.00 0.00 76 1 -0.01 -0.06 0.02 -0.01 -0.04 0.01 0.00 0.00 0.00 77 1 -0.04 -0.06 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 78 1 0.10 0.03 -0.07 0.08 0.02 -0.05 0.00 0.00 0.00 79 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 80 1 -0.03 -0.05 -0.03 -0.02 -0.03 -0.03 0.00 0.00 0.00 81 1 0.01 -0.05 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 82 1 0.02 0.00 0.12 0.01 0.00 0.08 0.00 0.00 0.00 83 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 84 1 -0.02 0.04 -0.01 0.02 -0.05 0.01 0.00 0.00 0.00 85 1 -0.03 0.04 0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 86 1 -0.04 -0.08 -0.04 0.04 0.09 0.05 0.00 0.00 0.00 87 6 0.01 0.03 0.01 0.01 0.02 0.00 0.00 0.00 0.00 88 1 -0.11 0.05 -0.04 -0.08 0.04 -0.03 0.00 0.00 0.00 89 1 0.02 -0.06 -0.02 0.01 -0.04 -0.01 0.00 0.00 0.00 90 1 0.00 -0.06 0.02 0.00 -0.04 0.01 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1197.1556 1215.8151 1226.2144 Red. masses -- 1.9707 1.1584 2.2244 Frc consts -- 1.6641 1.0089 1.9706 IR Inten -- 0.7338 54.8281 15.8759 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 5 7 0.02 -0.05 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 6 7 -0.03 0.07 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.02 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 -0.04 -0.01 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 -0.20 0.02 -0.05 -0.01 0.00 0.00 -0.01 -0.01 0.00 14 6 0.02 0.01 0.01 0.00 0.00 0.00 0.04 0.00 0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.18 0.07 -0.01 0.00 0.00 0.00 -0.06 0.02 -0.01 17 6 0.01 0.15 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.20 0.14 0.02 0.00 0.00 0.00 0.03 -0.03 0.01 19 6 -0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 21 1 0.03 -0.46 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.23 -0.07 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 24 1 -0.07 0.03 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 25 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.03 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 27 1 0.10 0.18 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 28 6 -0.03 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.30 0.40 -0.12 0.00 0.00 0.00 0.01 -0.01 0.00 31 6 0.11 -0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.22 0.08 -0.01 -0.02 0.00 0.02 0.03 0.00 33 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 1 -0.08 -0.14 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.01 35 6 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.03 0.02 0.01 36 6 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 37 1 -0.15 -0.16 -0.08 0.02 0.01 0.01 -0.02 -0.01 -0.01 38 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 1 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 41 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 42 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 44 1 -0.06 0.20 0.00 -0.01 0.04 0.00 0.02 -0.09 0.00 45 1 0.05 -0.11 0.01 0.00 -0.01 0.00 -0.05 0.12 -0.01 46 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.09 0.04 47 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.10 -0.06 48 1 0.00 0.00 0.00 0.12 -0.01 0.04 -0.08 0.09 0.03 49 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.22 -0.28 -0.56 50 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.07 0.03 51 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.10 0.25 52 1 0.00 0.00 0.00 -0.03 0.03 0.03 0.02 -0.04 -0.06 53 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.04 -0.02 0.08 54 6 0.01 0.00 0.00 -0.06 0.00 -0.01 0.21 -0.03 0.02 55 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.04 -0.04 0.01 56 6 0.00 0.00 0.00 0.05 0.01 0.01 0.02 -0.01 0.01 57 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.06 0.05 -0.01 58 1 0.00 0.01 -0.01 0.34 -0.37 0.09 0.05 -0.04 0.00 59 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.06 -0.02 -0.02 60 1 -0.01 0.00 0.00 0.53 0.12 0.14 -0.18 -0.06 -0.06 61 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 62 1 0.00 0.00 0.00 -0.46 -0.11 -0.12 -0.31 0.00 -0.08 63 1 -0.01 0.00 0.00 -0.24 0.28 -0.03 -0.28 0.22 -0.05 64 1 0.00 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.07 0.00 65 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.01 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 67 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 68 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.01 69 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.06 70 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.03 71 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 72 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.04 73 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.04 74 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 76 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 77 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.01 -0.05 78 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.03 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 80 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.06 81 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 82 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 84 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 85 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 148 149 150 A A A Frequencies -- 1228.8868 1232.4790 1235.0526 Red. masses -- 1.6033 2.7177 2.7896 Frc consts -- 1.4266 2.4322 2.5070 IR Inten -- 20.9744 59.5280 176.8288 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 0.05 0.03 0.02 -0.01 -0.01 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.02 5 7 0.01 0.00 0.00 0.01 -0.04 0.02 -0.01 0.01 -0.01 6 7 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 7 6 -0.07 0.13 -0.01 -0.12 -0.01 -0.03 0.03 -0.01 0.01 8 6 0.01 -0.08 0.00 0.10 -0.01 0.04 -0.03 0.01 -0.01 9 6 0.01 -0.01 0.00 -0.04 -0.04 -0.02 0.01 0.01 0.01 10 1 0.37 0.48 0.15 -0.17 -0.21 -0.05 0.02 0.02 0.00 11 6 0.03 0.01 0.01 0.00 0.04 0.00 -0.01 -0.01 0.00 12 6 0.00 -0.02 0.00 0.04 0.05 0.02 -0.01 -0.01 0.00 13 1 -0.30 0.03 -0.10 0.27 0.02 0.07 -0.04 -0.01 -0.01 14 6 -0.07 0.04 -0.03 -0.14 -0.01 -0.05 0.04 0.00 0.02 15 6 0.02 -0.05 0.01 0.03 0.00 0.01 -0.01 0.01 0.00 16 1 0.17 -0.10 0.05 0.22 -0.06 0.02 -0.06 0.03 -0.01 17 6 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.01 18 1 0.02 0.00 -0.02 -0.09 0.12 -0.02 -0.04 -0.07 0.02 19 6 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 20 1 0.01 -0.08 0.00 0.02 -0.02 0.01 0.00 0.05 0.01 21 1 0.00 0.04 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.01 22 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 23 1 0.02 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 24 1 -0.05 0.01 0.00 0.01 0.00 -0.01 0.04 -0.02 0.01 25 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 26 1 0.02 0.04 0.00 -0.02 -0.01 0.01 -0.04 -0.04 0.01 27 1 -0.01 -0.02 0.00 0.04 0.03 -0.01 0.02 0.03 0.00 28 6 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 29 1 0.02 -0.03 0.02 0.00 0.01 0.00 -0.04 0.08 -0.02 30 1 0.02 -0.02 0.01 -0.02 0.05 -0.01 0.01 -0.03 0.00 31 6 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 32 1 -0.06 0.00 0.00 -0.05 -0.05 0.01 0.05 -0.06 -0.02 33 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.07 0.01 34 1 0.01 0.02 0.00 0.02 0.05 0.02 0.12 0.24 0.05 35 6 -0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.11 -0.11 -0.06 36 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.01 37 1 0.01 0.00 0.01 -0.01 -0.02 0.00 0.02 -0.03 0.01 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.02 0.01 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.01 40 1 -0.01 0.00 -0.01 0.04 -0.01 0.00 0.06 -0.02 -0.02 41 6 0.01 0.00 0.00 0.01 0.02 0.01 0.05 0.10 0.04 42 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 -0.14 -0.04 43 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 44 1 -0.01 0.01 0.00 -0.04 0.13 0.00 -0.12 0.47 0.02 45 1 0.20 -0.46 0.04 0.09 -0.20 0.02 -0.04 0.08 -0.01 46 6 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.02 0.02 47 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 48 1 -0.01 0.01 0.00 -0.03 0.03 0.00 0.03 0.03 0.01 49 1 -0.02 -0.03 -0.07 -0.05 -0.06 -0.17 -0.05 -0.07 -0.12 50 6 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 51 1 0.00 0.01 0.03 0.00 0.03 0.07 0.00 0.04 0.07 52 1 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 53 1 0.01 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 54 6 0.03 0.00 0.00 0.06 -0.01 0.01 0.03 0.00 0.00 55 6 0.00 0.00 0.00 0.01 -0.01 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 6 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 58 1 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.05 0.06 -0.03 59 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 60 1 -0.04 -0.01 -0.01 -0.06 -0.02 -0.02 -0.10 -0.03 -0.03 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 0.00 -0.01 -0.09 0.00 -0.02 0.04 0.02 0.01 63 1 -0.03 0.02 0.00 -0.08 0.06 -0.01 0.01 -0.03 0.00 64 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 65 6 0.00 0.01 0.01 0.02 0.03 0.02 0.10 0.16 0.10 66 6 -0.02 -0.08 -0.03 0.22 0.02 0.06 -0.06 0.00 -0.01 67 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.06 -0.02 68 1 0.00 0.00 -0.01 0.02 0.01 0.00 0.11 0.09 -0.02 69 1 0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.04 0.09 -0.30 70 1 0.00 0.01 0.01 0.01 0.03 0.04 0.03 0.10 0.16 71 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.06 -0.05 72 1 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.21 -0.08 0.20 73 1 0.00 0.00 0.01 0.03 0.03 0.03 0.07 0.09 0.15 74 1 0.01 0.01 0.00 0.02 0.04 -0.01 0.14 0.18 -0.05 75 6 0.00 0.04 0.01 -0.08 -0.02 -0.04 0.02 0.00 0.01 76 1 -0.03 -0.08 0.03 0.21 0.02 -0.09 -0.05 0.01 0.02 77 1 -0.03 -0.07 -0.04 -0.18 -0.05 0.24 0.05 0.03 -0.06 78 1 0.11 0.04 -0.09 0.01 -0.07 0.20 -0.01 0.01 -0.04 79 6 0.01 0.04 0.00 -0.09 -0.02 -0.01 0.03 0.00 0.00 80 1 -0.04 -0.06 -0.01 0.07 0.04 -0.29 -0.02 -0.01 0.09 81 1 0.01 -0.07 -0.04 0.07 0.00 0.23 -0.01 0.00 -0.06 82 1 0.02 0.01 0.15 0.16 -0.03 -0.16 -0.06 0.01 0.02 83 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 84 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.07 -0.05 85 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.10 -0.02 86 1 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.06 -0.13 -0.06 87 6 0.02 0.03 0.01 -0.05 0.01 -0.01 0.02 -0.01 0.00 88 1 -0.18 0.08 -0.06 0.01 0.01 -0.02 0.01 -0.01 0.02 89 1 0.02 -0.07 -0.03 -0.11 0.13 -0.03 0.04 -0.03 0.02 90 1 0.02 -0.09 0.02 -0.06 0.12 -0.03 0.00 -0.02 0.00 151 152 153 A A A Frequencies -- 1242.5081 1243.4536 1244.5545 Red. masses -- 2.7942 2.0529 2.2802 Frc consts -- 2.5416 1.8702 2.0809 IR Inten -- 3.1618 15.2108 1.5374 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 0.03 -0.01 0.01 0.02 -0.01 0.01 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 -0.02 0.01 0.00 -0.02 0.01 0.00 7 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.04 -0.06 -0.02 -0.02 0.01 -0.02 -0.03 -0.02 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 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 -0.04 0.01 -0.01 -0.03 0.01 0.00 17 6 0.01 0.00 0.00 0.02 0.02 -0.01 0.02 0.02 -0.01 18 1 0.01 0.01 0.00 0.03 0.04 -0.01 0.04 0.04 -0.01 19 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 20 1 0.00 -0.02 0.00 0.00 -0.06 -0.01 0.00 -0.06 -0.01 21 1 0.00 -0.01 0.00 0.02 -0.06 0.00 0.02 -0.05 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 23 1 0.01 0.00 0.00 0.06 0.00 -0.01 0.05 0.00 -0.01 24 1 -0.02 0.01 0.00 -0.08 0.02 -0.01 -0.09 0.02 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 26 1 0.02 0.02 0.00 0.07 0.07 -0.02 0.07 0.07 -0.02 27 1 -0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.04 -0.03 0.01 28 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 0.00 29 1 0.01 -0.02 0.01 0.04 -0.07 0.03 0.04 -0.07 0.03 30 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 31 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 32 1 -0.02 -0.02 0.01 -0.05 -0.08 0.02 -0.05 -0.07 0.02 33 6 0.01 -0.01 0.00 0.03 -0.03 0.01 0.02 -0.03 0.00 34 1 0.00 -0.01 0.00 0.02 -0.04 0.00 0.01 -0.06 0.00 35 6 0.00 0.01 0.00 -0.03 0.02 -0.01 -0.02 0.03 0.00 36 6 0.01 0.00 0.00 0.04 -0.02 0.01 0.03 -0.02 0.01 37 1 0.04 0.03 0.02 0.19 0.14 0.09 0.16 0.12 0.08 38 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.03 0.01 0.00 40 1 -0.09 0.02 -0.01 -0.46 0.12 -0.10 -0.36 0.11 -0.16 41 6 0.00 -0.01 0.01 0.03 -0.03 0.03 0.04 -0.03 -0.03 42 6 -0.01 0.02 0.00 -0.06 0.07 -0.02 -0.05 0.07 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.07 0.00 0.10 -0.31 0.00 0.09 -0.29 0.00 45 1 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 46 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 -0.02 0.00 0.00 0.02 0.00 0.02 -0.02 0.01 -0.01 49 1 -0.01 0.00 -0.04 -0.02 -0.03 -0.05 -0.01 -0.01 -0.01 50 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 54 6 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 -0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 63 1 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 64 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 65 6 0.05 0.01 -0.07 0.18 0.03 -0.12 0.01 -0.08 0.26 66 6 -0.10 -0.03 0.32 0.02 0.01 -0.07 -0.01 0.00 0.03 67 6 -0.02 -0.01 0.02 -0.07 -0.01 0.03 -0.01 0.04 -0.06 68 1 0.02 0.02 -0.02 0.08 0.09 -0.13 -0.08 -0.02 -0.19 69 1 0.03 -0.01 -0.02 0.12 -0.03 -0.13 0.00 0.01 -0.03 70 1 0.04 -0.02 0.10 0.12 -0.06 0.28 -0.06 -0.03 -0.17 71 6 -0.01 0.00 0.02 -0.06 0.01 0.03 -0.01 0.02 -0.09 72 1 0.00 0.01 -0.01 0.00 -0.03 0.05 0.05 -0.10 0.14 73 1 -0.05 -0.04 0.00 -0.17 -0.10 0.10 0.00 0.04 0.17 74 1 -0.06 -0.04 0.02 -0.05 -0.08 0.02 0.31 0.10 -0.14 75 6 0.01 0.02 -0.10 0.00 -0.01 0.02 0.00 0.00 -0.01 76 1 0.34 0.12 -0.16 -0.08 -0.02 0.03 0.03 0.02 -0.02 77 1 -0.02 0.08 0.12 0.00 -0.01 -0.02 0.00 0.01 0.02 78 1 0.15 -0.02 0.10 -0.03 0.00 -0.01 0.02 -0.01 0.02 79 6 0.04 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 -0.01 80 1 -0.06 -0.09 0.02 0.02 0.02 -0.01 0.00 -0.01 0.00 81 1 -0.09 -0.04 -0.31 0.02 0.02 0.07 -0.01 0.00 -0.02 82 1 -0.14 0.01 -0.07 0.03 0.00 0.01 -0.02 0.00 -0.02 83 6 -0.02 -0.01 0.03 -0.06 -0.01 0.05 0.00 0.03 -0.09 84 1 -0.03 -0.08 -0.06 -0.04 -0.26 -0.13 0.14 0.10 0.19 85 1 0.07 0.06 0.01 0.18 0.06 -0.02 -0.13 -0.32 -0.08 86 1 0.04 0.06 -0.04 0.13 0.20 -0.05 0.00 0.05 0.24 87 6 0.04 0.01 -0.12 -0.01 0.00 0.03 0.00 0.00 -0.01 88 1 -0.10 -0.03 0.25 0.03 0.00 -0.05 0.00 -0.01 0.03 89 1 0.29 -0.11 0.23 -0.06 0.03 -0.05 0.03 -0.01 0.02 90 1 -0.40 0.13 -0.02 0.08 -0.02 0.00 -0.04 0.02 0.00 154 155 156 A A A Frequencies -- 1257.6697 1267.7518 1270.0294 Red. masses -- 1.4526 2.3212 2.2745 Frc consts -- 1.3537 2.1980 2.1615 IR Inten -- 8.9474 36.9813 64.7305 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 -0.05 -0.04 -0.02 0.01 0.01 0.00 4 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.06 0.00 -0.03 5 7 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 7 6 -0.03 0.01 -0.01 0.07 0.10 0.03 -0.01 -0.02 0.00 8 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 9 6 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 10 1 0.06 0.07 0.03 0.00 0.01 0.00 -0.01 -0.02 -0.01 11 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.06 -0.01 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.57 0.02 -0.17 0.13 0.00 0.04 14 6 -0.01 -0.01 0.00 0.15 0.03 0.05 -0.04 0.00 -0.01 15 6 0.02 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 1 0.09 -0.02 0.01 -0.26 0.06 -0.04 0.07 -0.02 0.02 17 6 -0.07 -0.02 0.04 -0.01 -0.01 0.02 0.01 -0.01 -0.02 18 1 -0.29 -0.08 0.05 0.04 -0.19 0.05 0.06 0.09 -0.03 19 6 0.06 0.00 0.01 0.01 0.00 0.02 0.00 -0.01 0.00 20 1 0.00 0.24 0.06 -0.02 0.07 -0.01 0.01 -0.03 0.00 21 1 -0.05 0.10 0.01 0.04 -0.02 0.02 -0.04 0.11 -0.02 22 6 -0.06 0.00 0.04 -0.01 0.00 -0.02 0.00 0.01 0.02 23 1 -0.19 -0.02 0.04 -0.03 0.03 -0.02 -0.07 -0.02 0.02 24 1 0.39 -0.08 0.02 0.04 -0.02 0.02 0.02 0.02 -0.03 25 6 0.05 0.03 -0.03 0.01 0.00 0.01 0.00 -0.01 -0.02 26 1 -0.28 -0.33 0.04 0.00 -0.02 -0.01 0.00 0.01 0.02 27 1 0.21 0.16 -0.05 -0.05 -0.03 0.01 0.04 -0.02 -0.02 28 6 -0.04 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 0.01 29 1 -0.15 0.21 -0.10 -0.02 0.02 -0.01 0.03 -0.09 0.01 30 1 -0.06 0.12 -0.05 0.04 -0.08 0.01 -0.01 0.09 0.00 31 6 0.07 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.01 0.02 32 1 0.36 0.14 -0.05 0.11 0.06 -0.02 -0.09 0.15 0.01 33 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 34 1 -0.04 -0.07 -0.02 -0.03 -0.05 -0.02 -0.17 -0.24 -0.07 35 6 0.01 0.00 0.00 0.03 0.02 0.01 0.15 0.09 0.07 36 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.03 -0.02 37 1 0.05 0.04 0.02 -0.08 -0.07 -0.04 -0.42 -0.36 -0.20 38 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.15 0.04 -0.04 -0.03 0.01 -0.01 -0.01 -0.01 0.01 41 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 -0.02 42 6 -0.01 0.04 0.00 0.02 0.00 0.01 0.09 -0.02 0.04 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.04 -0.11 0.00 0.02 -0.07 0.00 0.07 -0.31 -0.02 45 1 0.01 -0.04 0.00 -0.11 0.23 -0.02 0.03 -0.06 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 48 1 0.00 0.00 0.00 0.04 0.00 0.02 0.11 0.00 0.03 49 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 54 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 1 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.02 0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 63 1 -0.01 0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 65 6 0.03 -0.02 0.01 0.02 0.03 0.02 0.09 0.14 0.07 66 6 -0.01 0.00 0.00 0.18 -0.06 0.05 -0.03 0.01 -0.01 67 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.05 -0.02 68 1 0.00 0.01 -0.04 0.03 0.02 0.00 0.11 0.09 0.02 69 1 0.02 -0.01 -0.01 -0.01 0.01 -0.04 -0.02 0.05 -0.21 70 1 0.01 -0.02 0.01 0.01 0.03 0.04 0.01 0.10 0.11 71 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 -0.03 72 1 0.02 -0.01 0.02 -0.03 -0.02 0.04 -0.14 -0.06 0.12 73 1 -0.03 -0.01 0.03 0.03 0.03 0.03 0.09 0.10 0.11 74 1 0.03 -0.01 -0.01 0.01 0.04 -0.01 0.06 0.16 -0.02 75 6 0.00 0.00 0.00 -0.07 0.02 -0.02 0.01 0.00 0.00 76 1 -0.01 0.00 0.00 0.16 -0.08 -0.04 -0.03 0.01 0.01 77 1 0.01 0.00 -0.01 -0.16 -0.07 0.16 0.03 0.01 -0.02 78 1 0.00 0.00 -0.01 0.16 -0.03 0.11 -0.02 0.01 -0.02 79 6 0.01 0.00 0.00 -0.07 0.02 -0.01 0.01 0.00 0.00 80 1 0.00 -0.01 0.01 0.02 -0.01 -0.23 -0.01 0.00 0.05 81 1 -0.01 0.00 -0.02 0.08 -0.08 0.14 -0.01 0.00 -0.02 82 1 -0.01 0.00 0.01 0.18 -0.02 0.00 -0.03 0.01 0.00 83 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 84 1 0.01 -0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.10 -0.06 85 1 0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.09 -0.02 86 1 0.03 0.05 0.03 -0.01 -0.01 -0.01 -0.03 -0.06 -0.04 87 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.01 0.00 0.00 88 1 -0.01 0.00 0.00 -0.08 0.04 -0.04 0.01 0.00 0.01 89 1 0.01 -0.01 0.00 -0.09 0.07 -0.05 0.02 -0.02 0.01 90 1 0.00 -0.01 0.00 -0.08 0.07 -0.01 0.01 -0.02 0.00 157 158 159 A A A Frequencies -- 1284.8555 1285.1464 1286.1912 Red. masses -- 1.3708 1.4879 1.3157 Frc consts -- 1.3333 1.4479 1.2824 IR Inten -- 2.4252 93.7747 7.9888 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 -0.01 -0.01 -0.02 -0.01 -0.01 4 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 7 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 6 7 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.02 7 6 0.01 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.01 8 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 10 1 0.01 0.01 0.00 -0.06 -0.06 -0.02 -0.08 -0.09 -0.03 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.10 0.00 -0.03 0.00 0.00 0.00 0.04 -0.01 0.01 14 6 0.03 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.07 0.02 0.02 0.03 -0.02 0.01 0.08 -0.04 -0.01 17 6 0.03 -0.04 -0.06 0.00 -0.01 -0.02 -0.02 0.00 0.02 18 1 -0.03 0.25 -0.10 0.15 0.12 -0.04 0.41 0.01 0.02 19 6 0.01 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.06 20 1 0.03 -0.10 0.01 0.07 -0.15 0.04 0.13 -0.24 0.07 21 1 -0.16 0.42 -0.05 -0.13 0.22 -0.05 -0.14 0.06 -0.05 22 6 0.01 0.02 0.07 0.01 0.00 0.05 0.01 -0.03 0.04 23 1 -0.29 -0.06 0.06 -0.01 -0.08 0.05 0.30 -0.12 0.06 24 1 0.08 0.04 -0.09 -0.07 0.03 -0.03 -0.27 0.03 0.01 25 6 -0.01 -0.02 -0.08 -0.01 0.00 -0.02 -0.02 0.03 0.03 26 1 -0.02 0.06 0.06 -0.08 -0.04 0.04 -0.16 -0.14 0.04 27 1 0.21 0.01 -0.07 0.17 0.12 -0.03 0.16 0.27 0.01 28 6 0.00 -0.01 0.02 0.01 -0.02 -0.01 0.02 -0.03 -0.05 29 1 0.06 -0.24 0.01 0.02 -0.01 0.02 -0.02 0.24 0.03 30 1 -0.10 0.46 -0.04 -0.08 0.17 -0.03 -0.08 -0.11 -0.03 31 6 0.00 -0.02 0.05 -0.02 -0.01 0.04 -0.04 -0.01 0.04 32 1 -0.27 0.08 0.04 0.00 0.14 0.02 0.28 0.27 0.00 33 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.01 0.02 0.01 0.02 0.03 -0.01 0.02 0.03 -0.04 35 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 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 0.04 0.04 0.02 0.06 0.05 0.03 0.01 0.01 0.01 38 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 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 -0.05 0.01 -0.01 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 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 43 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 44 1 -0.01 0.04 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 45 1 -0.02 0.05 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.00 46 6 -0.01 -0.01 -0.01 0.03 0.01 0.02 -0.01 -0.01 -0.01 47 6 0.00 0.02 0.02 0.01 -0.05 -0.04 0.00 0.02 0.01 48 1 -0.25 -0.01 -0.08 0.57 0.04 0.18 -0.22 -0.02 -0.07 49 1 0.05 0.10 0.12 -0.12 -0.23 -0.28 0.05 0.09 0.12 50 6 0.02 -0.01 -0.01 -0.04 0.03 0.01 0.02 -0.01 0.00 51 1 0.00 -0.04 -0.07 0.01 0.10 0.15 0.00 -0.04 -0.06 52 1 -0.03 0.00 0.01 0.07 0.00 -0.02 -0.03 0.00 0.01 53 1 -0.02 0.02 -0.01 0.04 -0.05 0.03 -0.02 0.02 -0.01 54 6 0.04 0.03 0.01 -0.09 -0.07 -0.02 0.03 0.03 0.01 55 6 0.01 -0.02 0.00 -0.03 0.05 0.00 0.01 -0.02 0.00 56 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 57 6 -0.02 0.00 0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 58 1 0.04 -0.06 0.01 -0.10 0.14 -0.04 0.04 -0.06 0.02 59 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 60 1 -0.08 -0.03 -0.02 0.16 0.06 0.05 -0.06 -0.02 -0.02 61 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 62 1 -0.01 0.01 0.00 0.04 -0.01 0.01 -0.01 0.00 -0.01 63 1 -0.07 0.06 -0.01 0.17 -0.15 0.02 -0.06 0.06 -0.01 64 1 -0.01 -0.02 0.00 0.02 0.05 0.01 -0.01 -0.02 0.00 65 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 66 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 67 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 68 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 69 1 0.00 0.00 0.00 0.01 -0.01 0.05 0.00 0.01 -0.02 70 1 0.01 0.00 0.01 -0.02 -0.01 -0.05 0.01 0.01 0.02 71 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 0.00 0.01 73 1 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 74 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 75 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 76 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 -0.02 0.00 77 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 78 1 0.00 0.00 0.01 0.03 0.00 0.00 0.03 0.00 -0.01 79 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 80 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 81 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 82 1 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.03 83 6 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 0.02 0.01 0.00 -0.01 -0.01 85 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 89 1 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 90 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 160 161 162 A A A Frequencies -- 1296.8633 1306.7580 1325.7786 Red. masses -- 2.0786 2.3557 3.2540 Frc consts -- 2.0598 2.3701 3.3699 IR Inten -- 151.4348 40.5229 303.0405 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 0.06 0.01 0.02 0.01 0.00 0.00 -0.12 -0.05 -0.04 4 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 5 7 -0.02 0.01 -0.01 0.00 0.00 0.00 0.03 -0.02 0.01 6 7 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 7 6 -0.11 0.00 -0.03 -0.02 0.00 -0.01 0.18 0.12 0.06 8 6 -0.07 -0.10 -0.03 -0.01 -0.01 0.00 0.09 -0.16 0.01 9 6 -0.01 -0.08 -0.01 0.00 -0.01 0.00 -0.08 -0.01 -0.03 10 1 0.38 0.44 0.15 0.05 0.05 0.02 -0.15 -0.10 -0.05 11 6 0.01 0.03 0.00 0.00 0.00 0.00 0.05 0.05 0.02 12 6 0.05 -0.01 0.02 0.01 0.00 0.00 -0.03 -0.05 -0.01 13 1 -0.20 0.03 -0.07 -0.01 0.00 0.00 -0.06 -0.04 -0.02 14 6 0.04 -0.03 0.02 0.00 -0.01 0.00 -0.07 0.12 -0.03 15 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 16 1 -0.16 0.07 -0.05 -0.02 0.01 -0.01 0.40 -0.17 0.11 17 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 18 1 0.17 0.09 0.00 -0.02 0.01 0.00 -0.07 -0.35 0.03 19 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 0.05 0.03 20 1 0.04 -0.05 0.03 -0.01 0.01 0.00 0.06 -0.25 0.00 21 1 -0.07 0.04 -0.03 0.01 -0.02 0.00 0.08 -0.02 0.04 22 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 23 1 0.13 -0.05 0.02 0.00 0.01 0.00 -0.13 0.04 -0.01 24 1 -0.16 0.04 -0.01 0.00 0.00 0.00 0.16 -0.06 0.05 25 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 26 1 -0.04 -0.03 0.01 0.02 0.03 0.00 -0.01 0.02 0.01 27 1 0.05 0.10 0.00 -0.02 -0.02 0.00 -0.01 -0.06 -0.01 28 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 29 1 0.01 0.06 0.02 0.00 0.00 0.00 -0.06 0.11 -0.04 30 1 -0.03 -0.04 -0.01 0.00 0.01 0.00 0.02 0.05 0.01 31 6 -0.02 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.01 32 1 0.09 0.08 0.01 -0.01 0.01 0.00 -0.20 0.01 -0.02 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 34 1 0.00 0.00 -0.01 0.03 0.03 0.02 0.01 0.04 0.01 35 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 36 6 0.00 0.01 0.00 -0.01 -0.07 -0.01 -0.01 0.00 0.00 37 1 -0.03 -0.03 -0.01 0.22 0.18 0.10 0.00 0.01 0.00 38 6 0.00 0.00 0.00 -0.04 0.03 -0.01 0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.06 -0.03 0.01 -0.01 -0.01 0.00 40 1 0.07 -0.02 0.02 -0.63 0.15 -0.18 -0.07 0.01 -0.02 41 6 -0.01 0.01 0.00 0.12 -0.12 0.02 0.00 0.02 0.00 42 6 0.00 -0.01 0.00 0.01 0.10 0.02 0.03 0.01 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 -0.02 0.00 -0.06 0.10 -0.01 0.00 0.02 0.00 45 1 -0.08 0.28 -0.01 -0.01 0.03 0.00 0.08 -0.04 0.03 46 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.04 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 49 1 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.01 0.01 0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 52 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 53 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 54 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 0.01 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 63 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.01 0.00 -0.15 0.18 -0.02 0.01 -0.01 0.00 66 6 0.03 0.19 0.02 0.00 0.02 0.00 -0.02 0.19 0.01 67 6 0.00 0.00 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 68 1 0.00 0.00 -0.01 0.06 -0.01 0.17 0.00 0.00 -0.01 69 1 0.01 0.00 0.00 -0.15 0.08 -0.04 0.01 0.00 -0.01 70 1 0.00 -0.02 -0.01 -0.06 0.16 -0.03 0.00 -0.02 -0.01 71 6 0.00 0.00 0.00 0.03 -0.06 0.01 -0.01 0.00 0.00 72 1 0.01 -0.01 0.01 -0.16 0.05 -0.05 0.01 -0.01 0.01 73 1 0.00 0.01 0.01 0.17 0.10 -0.07 0.01 0.01 0.00 74 1 0.01 -0.01 0.00 -0.10 0.16 0.06 0.01 -0.01 -0.01 75 6 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 76 1 -0.05 0.14 -0.02 -0.01 0.02 0.00 -0.01 0.17 -0.03 77 1 0.06 0.09 0.06 0.01 0.00 0.00 0.11 0.16 0.01 78 1 -0.19 -0.04 0.08 -0.04 0.00 0.01 -0.11 -0.04 0.03 79 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 80 1 0.08 0.10 0.03 0.01 0.01 0.02 0.07 0.14 0.11 81 1 -0.05 0.14 0.03 0.00 0.01 0.01 -0.02 0.16 0.07 82 1 -0.05 -0.01 -0.17 -0.01 0.00 -0.03 -0.04 -0.02 -0.09 83 6 0.00 0.00 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 84 1 0.01 -0.01 0.01 -0.12 0.13 -0.10 0.00 0.00 0.00 85 1 0.01 -0.01 -0.01 -0.15 0.09 0.07 0.00 0.00 0.00 86 1 0.00 0.01 0.00 -0.01 -0.12 -0.07 0.01 0.01 0.01 87 6 -0.01 -0.06 -0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.01 88 1 0.09 -0.08 0.03 0.01 -0.01 0.00 0.16 -0.08 0.05 89 1 -0.01 0.16 0.08 0.00 0.02 0.01 0.02 0.08 0.09 90 1 0.05 0.16 -0.04 0.01 0.02 -0.01 0.09 0.09 -0.03 163 164 165 A A A Frequencies -- 1337.7914 1340.0649 1345.5268 Red. masses -- 1.3449 2.1361 1.7541 Frc consts -- 1.4182 2.2601 1.8711 IR Inten -- 25.7329 85.3233 89.1403 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 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 4 8 0.02 0.01 0.01 -0.09 -0.03 -0.05 -0.06 -0.02 -0.03 5 7 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.02 0.02 6 7 0.01 -0.01 -0.02 0.03 0.03 -0.01 0.01 0.00 0.01 7 6 0.01 0.03 0.01 -0.04 -0.03 -0.01 0.03 0.05 0.01 8 6 0.03 -0.02 0.01 -0.03 0.02 -0.01 0.06 -0.02 0.02 9 6 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.01 10 1 -0.03 -0.02 -0.01 0.06 0.05 0.02 -0.08 -0.07 -0.03 11 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 12 6 0.01 -0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 13 1 0.01 -0.01 0.00 0.07 0.01 0.02 -0.09 -0.01 -0.03 14 6 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 16 1 0.07 -0.02 0.00 -0.06 0.02 -0.04 0.02 0.00 0.04 17 6 -0.06 0.00 0.04 -0.02 0.04 0.00 0.01 -0.07 0.02 18 1 0.39 0.10 0.03 0.24 -0.28 0.05 -0.24 0.56 -0.07 19 6 0.02 -0.01 -0.01 -0.01 0.04 0.02 0.02 -0.07 -0.04 20 1 -0.08 0.35 0.01 0.02 -0.08 0.00 -0.11 0.39 -0.02 21 1 0.10 -0.25 0.03 0.12 -0.18 0.05 -0.10 0.10 -0.05 22 6 -0.02 0.02 -0.02 0.00 -0.01 -0.02 0.01 0.03 0.00 23 1 -0.08 0.06 -0.03 -0.14 0.08 -0.03 0.23 -0.05 0.01 24 1 0.22 -0.02 -0.03 0.14 -0.04 0.02 -0.20 0.08 -0.07 25 6 0.00 -0.04 -0.02 -0.03 0.00 -0.03 0.01 -0.01 0.03 26 1 0.15 0.12 -0.05 0.15 0.24 0.02 0.00 -0.06 -0.02 27 1 -0.01 -0.09 -0.01 -0.08 -0.17 0.00 -0.04 0.06 0.02 28 6 0.01 0.03 -0.01 0.03 -0.05 0.04 -0.02 0.04 -0.02 29 1 0.17 -0.37 0.09 -0.04 0.14 -0.02 0.05 -0.14 0.02 30 1 -0.08 0.25 -0.03 -0.03 0.29 0.00 0.04 -0.21 0.01 31 6 -0.08 -0.03 0.04 -0.01 -0.06 0.01 -0.01 0.01 -0.01 32 1 0.43 0.21 0.02 -0.07 0.42 -0.04 0.11 -0.11 0.00 33 6 0.01 -0.01 0.00 -0.04 0.02 -0.01 -0.01 0.02 0.00 34 1 0.00 -0.04 -0.02 0.05 0.15 0.01 0.03 0.07 0.02 35 6 -0.02 0.03 0.00 0.00 -0.08 -0.01 0.00 -0.02 -0.01 36 6 0.02 0.01 0.01 -0.03 0.00 -0.01 -0.01 0.02 0.00 37 1 0.02 0.01 0.01 0.00 0.04 0.01 -0.06 -0.02 -0.02 38 6 0.00 -0.01 0.00 0.03 -0.01 0.01 0.01 -0.03 0.00 39 6 0.00 0.01 0.00 -0.04 -0.04 -0.02 -0.04 -0.03 -0.02 40 1 0.07 -0.01 0.02 -0.32 0.04 -0.11 -0.26 0.03 -0.09 41 6 0.01 -0.01 0.00 0.03 0.11 0.03 0.05 0.08 0.03 42 6 -0.03 -0.02 -0.02 0.14 0.01 0.07 0.10 -0.01 0.05 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 44 1 -0.01 0.00 0.00 0.00 0.09 0.01 -0.02 0.06 0.00 45 1 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.04 0.00 46 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 47 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 48 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 -0.01 49 1 -0.01 0.00 0.00 0.03 0.03 0.02 0.02 0.02 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 52 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 54 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 55 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 56 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 57 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 58 1 0.00 0.00 0.01 -0.03 0.03 0.00 -0.02 0.02 0.00 59 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 60 1 -0.01 0.00 0.00 0.05 0.02 0.01 0.02 0.01 0.01 61 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 62 1 0.02 0.00 0.00 -0.08 -0.01 -0.02 -0.06 -0.01 -0.01 63 1 0.00 0.01 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 64 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 65 6 -0.01 0.01 0.00 0.02 -0.06 0.00 0.00 -0.04 -0.01 66 6 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.02 0.01 0.00 67 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 68 1 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.02 69 1 -0.01 0.01 -0.01 0.06 -0.05 0.06 0.03 -0.03 0.05 70 1 -0.01 0.01 -0.01 0.04 -0.05 0.04 0.03 -0.03 0.02 71 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 72 1 -0.02 0.01 0.00 0.10 -0.02 -0.02 0.06 -0.01 -0.02 73 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.02 74 1 -0.02 0.00 0.01 0.07 -0.04 -0.02 0.04 -0.02 -0.01 75 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 76 1 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 77 1 0.02 0.02 -0.01 -0.02 -0.03 0.01 0.02 0.02 -0.01 78 1 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 79 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 80 1 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 0.01 0.03 81 1 0.00 0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.02 0.00 82 1 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 83 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 84 1 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 0.04 0.03 85 1 -0.01 0.00 0.00 0.03 0.03 -0.01 0.01 0.04 0.00 86 1 -0.01 -0.02 -0.01 0.06 0.08 0.05 0.04 0.05 0.03 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.02 -0.01 0.01 -0.04 0.01 -0.01 0.03 0.00 0.01 89 1 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.02 0.01 90 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 -0.02 0.00 166 167 168 A A A Frequencies -- 1357.1003 1362.4310 1363.0106 Red. masses -- 1.7761 3.4884 2.7827 Frc consts -- 1.9273 3.8151 3.0459 IR Inten -- 22.9870 160.1937 59.4759 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 0.02 0.01 0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 5 7 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 6 7 0.02 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 7 6 -0.01 0.04 0.00 0.04 -0.07 0.01 -0.08 0.08 -0.01 8 6 0.07 0.00 0.02 -0.14 0.00 -0.04 0.17 0.01 0.06 9 6 -0.03 -0.01 -0.01 0.05 0.01 0.02 -0.07 -0.02 -0.03 10 1 -0.08 -0.06 -0.02 0.14 0.11 0.04 -0.16 -0.13 -0.05 11 6 -0.03 0.03 -0.01 0.06 -0.05 0.02 -0.09 0.07 -0.02 12 6 0.04 -0.02 0.01 -0.07 0.03 -0.02 0.10 -0.04 0.03 13 1 -0.09 0.00 -0.03 0.13 0.01 0.05 -0.15 -0.01 -0.06 14 6 0.01 -0.04 0.00 -0.02 0.08 -0.01 0.02 -0.13 0.01 15 6 0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 16 1 -0.12 0.05 -0.02 0.26 -0.10 0.08 -0.44 0.16 -0.13 17 6 0.01 -0.03 0.02 0.01 -0.03 0.01 0.00 0.05 -0.02 18 1 -0.22 0.27 -0.02 -0.14 0.22 -0.03 0.18 -0.36 0.04 19 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 20 1 -0.05 0.17 -0.01 -0.03 0.12 0.01 0.04 -0.19 -0.02 21 1 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 -0.03 0.09 0.01 22 6 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.01 23 1 0.17 0.03 -0.02 0.11 0.00 -0.01 -0.16 -0.02 0.01 24 1 -0.16 0.04 -0.04 0.00 0.01 -0.02 -0.04 -0.01 0.04 25 6 -0.02 0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 26 1 0.13 0.24 0.04 0.04 0.04 0.00 -0.10 -0.11 0.02 27 1 -0.19 -0.17 0.03 -0.06 -0.04 0.01 0.08 0.07 -0.01 28 6 0.03 -0.06 0.05 0.00 0.00 0.01 -0.01 0.01 -0.01 29 1 -0.13 0.35 -0.06 -0.01 0.01 -0.01 0.01 -0.03 0.00 30 1 0.02 0.14 0.02 0.02 -0.02 0.01 -0.01 -0.04 -0.01 31 6 0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 32 1 -0.10 0.49 -0.08 0.01 0.11 -0.02 -0.07 -0.18 0.03 33 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 34 1 0.04 0.11 0.00 -0.01 -0.02 -0.01 -0.04 -0.08 -0.01 35 6 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.03 0.00 36 6 -0.03 -0.06 -0.01 0.00 0.02 0.00 0.01 0.04 0.01 37 1 0.12 0.10 0.05 -0.05 -0.03 -0.02 -0.08 -0.06 -0.03 38 6 0.02 0.06 0.01 0.00 -0.03 0.00 -0.01 -0.04 -0.01 39 6 0.05 0.02 0.02 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 40 1 0.17 -0.01 0.08 -0.17 0.02 -0.07 -0.16 0.01 -0.06 41 6 -0.09 -0.06 -0.04 0.05 0.06 0.03 0.06 0.05 0.03 42 6 -0.02 0.05 -0.01 0.04 -0.02 0.02 0.02 -0.03 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 44 1 0.04 -0.01 0.01 -0.02 0.03 0.00 -0.03 0.01 -0.01 45 1 -0.01 -0.04 0.00 0.03 0.07 0.01 -0.04 -0.09 -0.01 46 6 0.01 -0.01 0.00 0.06 -0.04 0.01 0.03 -0.02 0.01 47 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 48 1 0.09 0.00 0.02 0.45 -0.02 0.12 0.23 -0.01 0.06 49 1 -0.02 -0.02 -0.02 -0.11 -0.13 -0.13 -0.06 -0.07 -0.07 50 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.01 0.03 0.04 0.01 0.02 0.02 52 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 53 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 54 6 0.00 0.04 0.00 -0.03 0.20 0.02 -0.02 0.10 0.01 55 6 0.02 -0.02 0.00 0.08 -0.08 0.01 0.03 -0.03 0.01 56 6 -0.03 0.00 -0.01 -0.16 -0.03 -0.04 -0.08 -0.01 -0.02 57 6 -0.03 -0.01 -0.01 -0.14 -0.06 -0.04 -0.07 -0.03 -0.02 58 1 0.00 0.00 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 59 6 0.02 -0.02 0.00 0.11 -0.10 0.02 0.06 -0.05 0.01 60 1 0.03 0.01 0.01 0.10 0.03 0.02 0.02 0.01 0.00 61 6 0.01 0.03 0.00 0.05 0.13 0.02 0.02 0.06 0.01 62 1 0.05 0.01 0.01 0.31 0.03 0.06 0.17 0.02 0.04 63 1 -0.01 0.01 0.00 -0.04 0.07 0.01 -0.03 0.04 0.00 64 1 -0.01 -0.04 -0.01 -0.04 -0.17 -0.03 -0.02 -0.07 -0.01 65 6 0.03 0.01 0.02 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 66 6 -0.03 0.00 -0.01 0.05 0.01 0.01 -0.06 -0.02 -0.02 67 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 68 1 0.02 0.02 -0.02 0.00 0.01 0.02 -0.01 0.00 0.02 69 1 0.01 0.01 -0.04 0.03 -0.03 0.04 0.01 -0.02 0.04 70 1 -0.01 0.01 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.01 71 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 72 1 -0.02 -0.01 0.02 0.05 0.00 -0.03 0.02 0.01 -0.03 73 1 0.01 0.01 0.02 0.01 0.02 -0.03 -0.01 0.00 -0.03 74 1 0.00 0.02 0.00 0.03 -0.01 -0.01 0.02 -0.01 0.00 75 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 76 1 0.00 0.02 0.00 0.02 -0.03 0.00 -0.01 0.03 0.00 77 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.03 0.00 -0.04 78 1 -0.01 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.01 -0.05 79 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 80 1 0.00 0.00 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.04 81 1 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 -0.02 82 1 -0.02 0.00 0.01 0.04 0.00 -0.02 -0.05 0.01 0.01 83 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 84 1 0.02 -0.07 -0.01 -0.01 0.05 0.03 -0.01 0.06 0.02 85 1 0.02 -0.06 -0.02 0.00 0.05 0.01 -0.01 0.06 0.01 86 1 -0.03 -0.02 -0.01 0.04 0.04 0.03 0.03 0.03 0.02 87 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 88 1 0.02 0.00 0.01 -0.04 0.00 -0.02 0.04 0.01 0.02 89 1 0.02 -0.04 0.01 -0.04 0.07 -0.01 0.05 -0.10 0.01 90 1 0.02 -0.04 0.00 -0.04 0.07 -0.01 0.04 -0.10 0.01 169 170 171 A A A Frequencies -- 1369.6768 1372.0877 1380.3355 Red. masses -- 1.4241 2.2871 1.4265 Frc consts -- 1.5740 2.5368 1.6014 IR Inten -- 33.1195 153.1559 0.6975 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 0.00 0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 6 7 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 10 1 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 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 -0.01 0.00 0.02 0.00 0.00 13 1 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.02 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.07 0.00 0.02 17 6 0.00 0.01 0.00 0.04 -0.01 0.01 0.00 -0.03 -0.01 18 1 0.04 -0.04 0.00 -0.32 0.08 0.00 -0.01 0.04 -0.02 19 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 0.02 0.00 20 1 0.00 -0.01 0.00 0.03 -0.08 0.02 0.11 -0.15 0.06 21 1 0.00 0.01 0.00 0.02 -0.04 0.00 -0.03 0.09 -0.01 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.12 0.05 0.00 23 1 -0.04 -0.01 0.00 0.12 0.02 -0.01 0.34 -0.09 0.02 24 1 0.02 0.00 0.00 -0.07 0.00 0.00 0.53 -0.06 -0.03 25 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.06 -0.11 0.02 26 1 -0.02 -0.04 -0.01 0.05 0.13 0.04 0.37 0.35 -0.08 27 1 0.04 0.04 -0.01 -0.16 -0.16 0.02 0.23 0.30 -0.03 28 6 -0.01 0.02 -0.01 0.03 -0.07 0.04 0.02 0.01 0.00 29 1 0.03 -0.08 0.01 -0.14 0.35 -0.08 -0.01 0.20 0.03 30 1 0.00 -0.04 0.00 -0.03 0.16 0.01 0.05 -0.12 0.02 31 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.02 -0.01 32 1 0.01 -0.09 0.02 0.00 0.43 -0.07 -0.07 -0.09 0.00 33 6 0.00 0.01 0.00 0.03 -0.07 0.00 0.01 -0.01 0.00 34 1 0.01 0.04 0.01 -0.11 -0.30 -0.09 0.04 0.04 0.01 35 6 0.00 -0.02 0.00 -0.04 0.15 0.00 0.00 0.01 0.00 36 6 -0.01 -0.01 0.00 0.07 0.09 0.04 0.00 0.00 0.00 37 1 0.03 0.02 0.01 -0.15 -0.14 -0.06 -0.02 -0.02 -0.01 38 6 0.01 0.01 0.00 -0.04 -0.09 -0.02 0.00 0.00 0.00 39 6 0.01 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 0.00 40 1 0.04 0.00 0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 41 6 -0.02 -0.01 -0.01 0.12 0.04 0.05 0.00 0.00 0.00 42 6 0.00 0.01 0.00 -0.06 -0.09 -0.04 0.00 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 0.01 0.01 0.00 -0.05 -0.07 -0.03 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 46 6 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 47 6 0.02 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 48 1 -0.15 0.01 -0.03 -0.15 0.01 -0.04 0.00 0.00 0.00 49 1 0.05 0.04 0.03 0.02 0.03 0.02 0.00 0.00 0.00 50 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 -0.01 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 52 1 0.07 -0.06 -0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 53 1 0.03 -0.04 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 54 6 0.02 -0.07 -0.01 0.01 -0.05 -0.01 0.00 0.00 0.00 55 6 0.08 -0.07 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 56 6 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 0.02 0.00 0.02 0.02 0.01 0.00 0.00 0.00 58 1 -0.38 0.45 -0.07 -0.11 0.13 -0.01 0.00 0.00 0.00 59 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 60 1 0.47 0.12 0.11 0.10 0.02 0.02 0.01 0.00 0.00 61 6 0.02 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.32 -0.04 -0.08 -0.14 -0.02 -0.03 0.00 0.00 0.00 63 1 0.17 -0.18 0.02 0.05 -0.06 0.00 0.00 0.00 0.00 64 1 -0.10 -0.32 -0.05 -0.02 -0.06 -0.01 0.00 0.00 0.00 65 6 0.01 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 -0.05 0.03 0.01 0.00 0.00 0.00 70 1 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 0.01 -0.05 0.03 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.01 -0.04 -0.05 -0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.05 -0.02 0.01 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 81 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 84 1 0.01 -0.02 -0.01 -0.03 0.07 -0.01 0.00 0.00 0.00 85 1 0.00 -0.02 0.00 -0.03 0.06 0.02 0.00 0.00 0.00 86 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 90 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 172 173 174 A A A Frequencies -- 1388.7350 1392.7056 1396.3072 Red. masses -- 1.5167 1.2497 1.5191 Frc consts -- 1.7234 1.4282 1.7450 IR Inten -- 15.2584 17.2391 71.6502 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 0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 6 7 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 13 1 0.10 -0.01 0.03 0.00 0.00 0.00 0.09 -0.02 0.03 14 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 15 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.05 0.01 16 1 -0.12 0.01 -0.05 0.01 0.00 0.00 -0.29 0.04 -0.07 17 6 0.00 0.10 -0.02 0.00 0.00 0.00 0.03 0.05 0.00 18 1 -0.02 -0.46 0.06 0.01 0.00 0.00 -0.29 -0.18 0.04 19 6 0.05 -0.14 0.02 0.00 0.00 0.00 -0.02 -0.04 0.02 20 1 -0.11 0.19 -0.10 0.00 0.00 0.00 -0.07 0.10 -0.01 21 1 -0.24 0.52 -0.06 0.00 0.00 0.00 0.05 0.09 0.00 22 6 -0.06 0.04 -0.01 0.00 0.00 0.00 0.07 0.02 0.01 23 1 0.39 -0.12 0.02 0.01 0.00 0.00 -0.31 -0.02 0.00 24 1 -0.09 0.05 -0.01 0.00 0.00 0.00 -0.05 0.04 0.01 25 6 0.03 0.02 0.01 0.00 0.00 0.00 -0.06 -0.08 0.01 26 1 0.09 0.09 0.00 0.00 0.00 0.00 0.05 0.06 0.00 27 1 -0.19 -0.15 0.02 -0.01 -0.01 0.00 0.28 0.35 -0.04 28 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.08 -0.01 29 1 0.03 -0.02 0.03 0.00 0.00 0.00 0.02 -0.06 -0.05 30 1 -0.03 0.17 -0.02 0.00 0.01 0.00 0.02 -0.39 0.06 31 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.08 -0.02 32 1 0.17 -0.09 0.01 0.00 -0.01 0.00 0.10 0.42 -0.08 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.03 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.02 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 0.00 0.00 0.00 0.00 40 1 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.01 41 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 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 0.01 0.00 45 1 0.03 -0.04 0.01 0.00 0.00 0.00 0.04 -0.06 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 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 49 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 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 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 6 0.00 0.00 0.00 -0.03 0.02 -0.12 0.00 0.00 0.00 68 1 0.00 0.00 -0.01 0.00 0.07 0.50 0.00 0.00 -0.01 69 1 0.00 0.00 -0.01 0.03 -0.25 0.38 0.00 0.00 0.00 70 1 0.00 0.00 -0.01 0.29 -0.03 0.36 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.05 0.01 -0.04 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.19 0.01 0.20 -0.02 0.00 0.02 73 1 0.00 0.00 0.00 -0.14 -0.15 0.18 -0.01 -0.01 0.01 74 1 0.00 0.00 0.00 -0.25 -0.04 0.03 -0.02 -0.01 0.00 75 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 76 1 0.00 0.00 0.00 -0.07 -0.04 0.01 -0.04 -0.01 0.00 77 1 0.00 0.00 0.01 -0.04 -0.05 0.06 -0.02 -0.02 0.04 78 1 0.00 0.00 0.00 -0.08 0.00 0.06 -0.03 0.00 0.03 79 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 80 1 0.00 0.01 0.00 -0.03 0.01 0.09 -0.01 0.03 0.07 81 1 0.00 0.01 0.00 0.06 0.03 0.09 0.03 0.03 0.06 82 1 0.00 0.00 0.00 -0.02 -0.02 0.08 0.00 -0.02 0.07 83 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 84 1 0.00 0.00 0.00 0.01 0.06 0.07 0.00 -0.03 -0.02 85 1 0.00 -0.01 0.00 -0.01 0.09 0.00 0.00 -0.03 0.00 86 1 0.00 0.00 0.00 0.04 0.05 0.07 -0.02 -0.02 -0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.02 89 1 0.00 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.02 90 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 175 176 177 A A A Frequencies -- 1397.6959 1400.9200 1402.3294 Red. masses -- 1.2464 1.2718 1.2722 Frc consts -- 1.4346 1.4706 1.4741 IR Inten -- 10.3310 10.8525 9.3372 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 -0.01 0.00 0.00 4 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 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 0.01 0.01 0.00 -0.01 -0.01 0.00 7 6 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 10 1 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.04 -0.04 -0.02 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 17 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.05 -0.03 0.01 0.06 0.00 0.00 -0.07 0.00 0.00 19 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 21 1 0.01 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 1 -0.04 0.00 0.00 0.04 -0.01 0.00 -0.05 0.01 0.00 24 1 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 25 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 26 1 0.01 0.01 0.00 -0.02 -0.03 0.01 0.02 0.03 -0.01 27 1 0.04 0.04 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 28 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 29 1 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.05 0.00 30 1 0.00 -0.04 0.01 0.03 -0.05 0.01 -0.03 0.04 -0.01 31 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 32 1 0.03 0.06 -0.01 -0.09 0.05 0.00 0.09 -0.05 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 -0.02 -0.02 -0.01 0.03 0.03 0.01 35 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 40 1 0.02 0.00 0.01 -0.06 0.01 -0.02 0.05 -0.01 0.02 41 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 42 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 -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 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 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 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 66 6 0.00 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 67 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 -0.01 68 1 0.01 0.03 0.15 -0.03 -0.04 -0.13 0.01 0.01 0.02 69 1 0.02 -0.07 0.10 -0.03 0.07 -0.08 -0.01 -0.02 0.03 70 1 0.07 -0.01 0.09 -0.06 -0.01 -0.09 0.03 0.02 0.05 71 6 0.00 0.00 0.00 0.06 0.02 -0.03 -0.05 -0.02 0.03 72 1 0.01 -0.01 -0.01 -0.21 0.03 0.21 0.18 -0.03 -0.16 73 1 0.02 0.02 0.01 -0.17 -0.18 0.15 0.15 0.16 -0.13 74 1 0.01 0.02 0.00 -0.26 -0.09 0.03 0.22 0.06 -0.03 75 6 -0.04 -0.02 0.04 0.04 0.02 -0.03 0.06 0.03 -0.04 76 1 0.20 0.14 -0.03 -0.19 -0.08 0.03 -0.28 -0.15 0.05 77 1 0.11 0.12 -0.18 -0.09 -0.12 0.15 -0.14 -0.20 0.22 78 1 0.15 0.00 -0.21 -0.14 0.00 0.13 -0.25 0.01 0.22 79 6 0.02 0.02 0.11 0.01 0.00 0.03 0.01 0.00 0.00 80 1 0.11 -0.17 -0.41 0.01 -0.09 -0.11 0.01 0.00 -0.01 81 1 -0.24 -0.13 -0.39 -0.05 -0.02 -0.09 -0.03 0.02 -0.03 82 1 -0.03 0.11 -0.45 -0.06 0.04 -0.12 -0.02 0.00 0.00 83 6 -0.01 -0.02 -0.01 0.03 0.07 0.03 -0.02 -0.05 -0.02 84 1 0.00 0.06 0.05 0.01 -0.22 -0.20 -0.01 0.17 0.16 85 1 0.01 0.08 0.00 -0.08 -0.29 0.01 0.07 0.22 -0.01 86 1 0.04 0.05 0.04 -0.17 -0.19 -0.11 0.14 0.15 0.08 87 6 0.03 -0.02 0.02 0.06 -0.03 0.02 0.07 -0.04 0.02 88 1 -0.11 0.02 -0.08 -0.25 0.05 -0.10 -0.28 0.05 -0.10 89 1 -0.08 0.07 -0.09 -0.14 0.18 -0.16 -0.15 0.20 -0.17 90 1 -0.09 0.09 0.02 -0.22 0.17 0.05 -0.25 0.17 0.05 178 179 180 A A A Frequencies -- 1403.0365 1409.1169 1413.3523 Red. masses -- 1.5636 1.2141 1.4827 Frc consts -- 1.8135 1.4203 1.7450 IR Inten -- 43.6369 9.7427 35.1318 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 0.00 0.00 4 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 6 7 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.05 0.02 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 0.01 0.01 0.00 13 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 16 1 -0.03 0.01 0.00 -0.01 0.00 0.00 0.25 -0.05 0.05 17 6 0.06 0.00 0.02 0.00 0.00 0.00 -0.09 0.01 0.00 18 1 -0.25 -0.01 0.02 0.00 0.00 0.00 0.38 -0.06 0.01 19 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.01 20 1 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.20 0.45 -0.11 21 1 0.11 -0.06 0.01 0.00 0.00 0.00 -0.05 0.07 0.00 22 6 0.07 -0.01 0.00 0.00 0.00 0.00 0.09 0.01 -0.01 23 1 -0.25 0.07 -0.01 0.01 0.00 0.00 -0.23 0.06 -0.02 24 1 -0.12 0.04 -0.03 0.01 0.00 0.00 -0.21 0.08 -0.05 25 6 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.04 0.01 26 1 0.09 0.15 -0.05 0.00 0.00 0.00 0.07 0.15 0.03 27 1 0.19 0.07 0.00 0.00 0.00 0.00 0.12 0.20 -0.01 28 6 0.06 -0.09 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 29 1 -0.01 0.24 0.03 0.00 -0.01 0.00 -0.10 0.36 -0.01 30 1 -0.15 0.30 -0.06 0.00 0.00 0.00 0.01 -0.01 0.00 31 6 -0.10 0.09 -0.02 0.00 0.00 0.00 0.09 0.02 0.00 32 1 0.45 -0.40 0.04 0.00 0.01 0.00 -0.29 -0.14 0.02 33 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 0.18 0.22 0.08 0.00 0.00 0.00 -0.05 -0.08 -0.02 35 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 1 -0.06 -0.06 -0.03 0.00 0.00 0.00 -0.04 -0.04 -0.02 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 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 42 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 46 6 0.00 0.00 0.00 -0.03 0.01 0.00 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 0.03 0.00 0.01 0.07 0.01 0.03 -0.03 0.00 -0.01 49 1 0.00 0.00 0.00 0.07 0.12 0.11 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.17 0.16 0.35 0.01 0.01 0.00 52 1 0.00 0.01 0.01 0.13 0.52 0.30 0.00 0.01 0.01 53 1 0.00 0.00 0.01 -0.10 0.10 0.61 -0.01 0.01 0.01 54 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 -0.01 0.00 -0.04 0.05 -0.03 -0.01 0.02 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 63 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 64 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 68 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 69 1 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.02 70 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 71 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 72 1 -0.07 0.01 0.07 0.00 0.00 0.00 -0.02 0.01 0.01 73 1 -0.06 -0.06 0.06 0.00 0.00 0.00 -0.02 -0.02 0.00 74 1 -0.09 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 76 1 0.01 0.02 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 77 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.03 78 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 -0.02 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 80 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.03 81 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.03 82 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 0.03 83 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 84 1 0.01 -0.09 -0.08 0.00 0.00 0.00 -0.01 0.05 0.03 85 1 -0.03 -0.12 0.01 0.00 0.00 0.00 0.01 0.06 0.00 86 1 -0.07 -0.08 -0.04 0.00 0.00 0.00 0.04 0.04 0.02 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 89 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 90 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 181 182 183 A A A Frequencies -- 1425.9259 1426.9733 1430.2972 Red. masses -- 1.2958 1.2541 1.8939 Frc consts -- 1.5523 1.5046 2.2827 IR Inten -- 18.0300 24.4130 14.4594 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 0.00 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 -0.09 -0.09 0.01 6 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.01 0.01 0.00 0.01 0.01 0.00 0.03 0.01 0.01 8 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.05 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.02 -0.01 10 1 0.01 0.02 0.01 0.00 0.00 0.00 0.07 0.11 0.03 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 12 6 0.01 0.00 0.00 0.01 0.01 0.00 0.07 0.01 0.02 13 1 -0.01 0.01 0.00 0.05 0.00 0.01 -0.18 0.05 -0.06 14 6 0.00 -0.02 0.00 -0.01 -0.04 0.00 0.03 -0.09 0.01 15 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.04 0.12 -0.04 16 1 0.11 -0.01 0.03 -0.05 0.02 -0.01 0.70 -0.08 0.17 17 6 0.00 0.01 0.00 0.02 0.00 0.00 0.09 0.07 0.00 18 1 0.00 -0.03 0.00 -0.07 0.01 0.00 -0.26 -0.21 0.04 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 20 1 -0.02 0.02 -0.01 0.02 -0.06 0.01 -0.02 -0.03 0.01 21 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.04 0.11 -0.02 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 23 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.06 0.01 24 1 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.07 0.02 0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 27 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 29 1 -0.01 0.01 -0.01 0.01 -0.04 0.00 0.04 -0.16 -0.04 30 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.06 -0.09 0.02 31 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.05 0.00 32 1 -0.03 0.02 0.00 0.05 0.02 0.00 0.15 0.17 -0.02 33 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 35 6 -0.04 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 36 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.04 0.03 0.02 0.00 0.00 0.00 0.03 0.03 0.02 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 41 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.09 0.16 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 53 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 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 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 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 -0.02 0.00 67 6 -0.02 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 68 1 0.00 0.04 0.27 0.02 0.01 -0.02 0.01 0.00 -0.06 69 1 0.04 -0.14 0.19 0.03 0.01 -0.04 0.00 0.02 -0.04 70 1 0.15 -0.03 0.18 -0.03 -0.01 -0.04 -0.04 0.01 -0.04 71 6 -0.06 -0.02 0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 72 1 0.22 -0.03 -0.22 -0.06 0.02 0.02 -0.04 0.00 0.04 73 1 0.17 0.19 -0.20 -0.05 -0.05 0.03 -0.03 -0.03 0.05 74 1 0.29 0.05 -0.04 -0.05 0.00 0.01 -0.07 0.00 0.01 75 6 -0.01 0.00 0.01 -0.06 -0.03 0.04 0.00 0.01 -0.01 76 1 0.05 0.01 -0.01 0.27 0.18 -0.05 -0.02 -0.06 0.01 77 1 0.02 0.01 -0.05 0.14 0.19 -0.21 -0.01 -0.02 0.01 78 1 0.02 0.00 -0.03 0.23 -0.01 -0.24 0.00 0.00 0.05 79 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.07 0.00 0.01 0.01 80 1 0.01 0.06 0.05 -0.06 0.10 0.25 -0.02 -0.03 -0.01 81 1 0.01 0.02 0.03 0.14 0.09 0.24 0.01 -0.05 -0.02 82 1 0.04 -0.03 0.07 0.01 -0.07 0.26 0.02 0.01 -0.03 83 6 0.03 0.08 0.04 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 84 1 0.01 -0.29 -0.27 0.00 0.05 0.05 0.00 0.06 0.06 85 1 -0.09 -0.37 0.02 0.01 0.07 0.00 0.03 0.08 -0.01 86 1 -0.23 -0.25 -0.16 0.04 0.04 0.03 0.04 0.05 0.03 87 6 0.01 -0.01 0.00 0.07 -0.05 0.03 -0.01 0.01 0.00 88 1 -0.06 0.01 -0.02 -0.32 0.06 -0.14 0.04 0.00 0.02 89 1 -0.03 0.04 -0.03 -0.17 0.23 -0.19 0.03 -0.04 0.03 90 1 -0.05 0.03 0.01 -0.27 0.24 0.06 0.04 -0.05 -0.01 184 185 186 A A A Frequencies -- 1449.6950 1452.8260 1461.5593 Red. masses -- 1.5707 1.8995 2.6128 Frc consts -- 1.9449 2.3622 3.2884 IR Inten -- 47.1527 142.5642 193.1987 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 0.04 0.02 0.02 4 8 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 0.00 5 7 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 -0.02 6 7 -0.04 0.01 -0.01 -0.09 0.02 -0.03 -0.02 0.01 -0.01 7 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.16 -0.11 -0.05 8 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.10 -0.05 0.03 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.10 0.01 10 1 0.02 0.02 0.01 0.02 0.02 0.01 -0.23 -0.23 -0.09 11 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 -0.08 -0.02 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.01 13 1 0.05 0.00 0.01 0.06 -0.01 0.02 -0.45 0.03 -0.14 14 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.08 0.21 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 16 1 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.34 -0.12 0.08 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 18 1 0.02 0.01 0.00 0.05 0.01 0.00 0.14 -0.12 0.02 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 20 1 -0.01 0.00 -0.02 -0.02 0.02 -0.04 -0.04 0.11 -0.01 21 1 -0.02 -0.01 0.00 -0.05 -0.01 0.01 0.00 0.04 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 25 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 26 1 -0.02 -0.02 0.02 -0.04 -0.03 0.04 -0.01 0.01 0.03 27 1 -0.02 0.01 0.00 -0.05 0.02 -0.01 -0.03 0.03 -0.01 28 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 29 1 0.00 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.02 30 1 0.03 -0.01 0.00 0.07 -0.03 0.00 0.03 -0.02 0.00 31 6 0.03 -0.01 0.00 0.05 -0.01 0.01 0.02 -0.01 0.01 32 1 -0.05 0.03 0.00 -0.11 0.09 0.00 -0.07 0.04 0.00 33 6 0.02 -0.06 0.00 0.04 -0.10 0.00 0.01 -0.02 0.00 34 1 0.20 0.20 0.07 0.41 0.43 0.16 0.07 0.08 0.03 35 6 -0.05 0.06 -0.02 -0.08 0.09 -0.03 -0.02 0.02 -0.01 36 6 0.02 0.00 0.01 0.04 0.00 0.02 0.01 0.00 0.00 37 1 0.04 0.01 0.02 0.03 -0.01 0.02 0.01 0.00 0.01 38 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 39 6 -0.02 0.02 -0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 40 1 0.13 -0.03 0.04 0.23 -0.05 0.08 0.04 -0.01 0.01 41 6 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 0.00 -0.01 0.00 42 6 0.06 0.00 0.03 0.10 0.01 0.05 0.02 0.00 0.01 43 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.02 -0.03 0.00 0.04 -0.07 0.01 0.01 -0.01 0.00 45 1 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.11 0.08 -0.03 46 6 -0.04 0.05 0.02 0.01 -0.03 -0.02 -0.03 0.00 -0.01 47 6 -0.04 -0.10 -0.09 0.03 0.06 0.06 0.01 -0.01 0.00 48 1 0.31 0.08 0.11 -0.16 -0.05 -0.05 0.09 0.01 0.02 49 1 0.27 0.35 0.38 -0.16 -0.21 -0.23 0.04 0.03 0.03 50 6 0.05 0.00 0.03 -0.04 0.00 -0.02 0.00 0.01 0.00 51 1 0.07 0.03 0.15 -0.06 -0.04 -0.12 -0.02 -0.02 -0.02 52 1 -0.38 -0.13 0.01 0.26 0.09 -0.01 0.02 -0.01 -0.01 53 1 -0.18 0.24 -0.23 0.13 -0.18 0.16 0.03 -0.03 0.00 54 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 55 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 56 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 57 6 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 58 1 -0.05 0.05 -0.02 0.04 -0.04 0.02 -0.01 0.02 0.00 59 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 60 1 -0.05 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.01 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 -0.05 0.00 -0.01 0.04 0.00 0.01 0.02 0.02 0.01 63 1 -0.02 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 -0.01 64 1 -0.01 -0.03 0.00 0.01 0.02 0.00 0.01 0.05 0.01 65 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 67 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 68 1 0.06 0.04 -0.03 0.04 0.03 -0.04 0.02 0.01 -0.02 69 1 0.01 -0.02 0.02 0.01 0.01 -0.03 -0.01 0.00 0.01 70 1 -0.03 0.07 -0.01 -0.04 0.05 -0.03 -0.01 0.03 0.00 71 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 72 1 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.02 73 1 0.00 0.00 0.07 0.01 0.01 0.16 -0.02 -0.02 -0.01 74 1 -0.06 0.04 0.02 -0.12 0.10 0.03 0.01 0.02 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 76 1 -0.01 0.01 0.00 -0.01 -0.04 0.01 0.03 0.25 -0.03 77 1 0.01 0.03 0.01 0.00 0.00 0.00 -0.02 -0.06 0.01 78 1 0.03 0.00 -0.01 0.01 -0.01 0.05 -0.08 0.04 -0.25 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 80 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 81 1 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.18 0.07 82 1 0.02 0.00 0.00 0.02 0.00 -0.01 -0.17 -0.01 0.11 83 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 84 1 0.02 0.01 0.05 0.03 0.03 0.08 0.02 -0.01 0.02 85 1 0.03 0.04 -0.01 0.06 0.07 -0.02 0.02 0.01 -0.01 86 1 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 -0.01 0.01 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 88 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 89 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.06 0.00 -0.13 90 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.14 -0.03 0.05 187 188 189 A A A Frequencies -- 1468.9798 1472.4734 1477.7188 Red. masses -- 1.6752 1.6256 1.1081 Frc consts -- 2.1299 2.0767 1.4256 IR Inten -- 110.2959 63.5139 4.0771 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 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 5 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 7 -0.07 -0.02 -0.03 0.05 0.02 0.02 -0.01 -0.01 -0.01 7 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 -0.01 -0.04 0.00 -0.01 0.01 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.02 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 0.03 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 -0.04 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 21 1 -0.02 0.00 0.00 0.02 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 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 25 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 -0.01 0.05 0.02 0.00 -0.04 -0.01 0.00 0.01 27 1 -0.05 0.03 -0.01 0.04 -0.03 0.01 -0.01 0.01 0.00 28 6 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 29 1 0.04 -0.08 0.07 -0.02 0.05 -0.04 0.01 -0.01 0.02 30 1 0.09 -0.03 0.00 -0.06 0.01 0.00 0.02 0.00 0.00 31 6 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 32 1 -0.02 0.19 -0.02 0.02 -0.12 0.01 0.00 0.03 0.00 33 6 0.02 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 34 1 0.33 0.44 0.13 -0.20 -0.26 -0.08 0.05 0.07 0.02 35 6 0.08 -0.06 0.03 -0.05 0.05 -0.02 0.02 -0.02 0.01 36 6 0.01 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 37 1 -0.21 -0.22 -0.11 0.15 0.16 0.08 -0.05 -0.05 -0.03 38 6 -0.04 0.04 -0.01 0.03 -0.03 0.01 -0.01 0.01 0.00 39 6 0.02 -0.03 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 40 1 -0.10 0.00 -0.04 0.07 0.00 0.03 -0.03 0.00 -0.01 41 6 0.03 0.03 0.02 -0.03 -0.02 -0.01 0.01 0.01 0.01 42 6 -0.07 0.02 -0.03 0.06 -0.01 0.03 -0.03 0.00 -0.01 43 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.01 -0.14 -0.02 0.00 0.10 0.01 0.00 -0.03 0.00 45 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.08 -0.01 0.02 0.10 -0.01 0.02 -0.02 0.01 0.00 47 6 -0.03 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 48 1 -0.19 -0.02 -0.05 -0.22 -0.04 -0.05 0.06 0.01 0.01 49 1 -0.08 -0.07 -0.07 -0.11 -0.10 -0.11 0.03 0.03 0.03 50 6 0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.01 51 1 0.09 0.10 0.16 0.09 0.08 0.20 0.00 0.01 -0.06 52 1 -0.19 -0.02 0.02 -0.22 0.00 0.03 0.06 -0.02 -0.02 53 1 -0.14 0.16 -0.07 -0.14 0.15 -0.08 0.01 -0.01 0.02 54 6 -0.01 0.05 0.00 -0.01 0.06 0.01 0.00 -0.02 0.00 55 6 -0.04 0.01 -0.01 -0.06 0.01 -0.01 0.02 0.00 0.00 56 6 0.00 -0.04 -0.01 -0.01 -0.05 -0.01 0.00 0.02 0.00 57 6 0.05 -0.02 0.01 0.05 -0.03 0.01 -0.02 0.01 0.00 58 1 0.04 -0.09 -0.01 0.07 -0.13 0.00 -0.02 0.04 0.00 59 6 -0.05 0.04 -0.01 -0.06 0.06 -0.01 0.02 -0.02 0.00 60 1 0.06 -0.04 0.01 0.09 -0.04 0.01 -0.02 0.01 0.00 61 6 0.02 0.03 0.01 0.03 0.03 0.01 -0.01 -0.01 0.00 62 1 -0.08 -0.06 -0.02 -0.08 -0.07 -0.02 0.03 0.02 0.01 63 1 0.16 -0.20 0.02 0.20 -0.24 0.02 -0.06 0.07 -0.01 64 1 -0.05 -0.21 -0.03 -0.05 -0.25 -0.03 0.02 0.08 0.01 65 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.01 0.00 0.01 0.01 0.01 0.02 0.03 0.00 68 1 -0.08 -0.06 0.02 -0.08 -0.07 0.01 -0.25 -0.21 0.08 69 1 -0.05 0.03 -0.01 -0.02 0.06 -0.07 -0.08 0.12 -0.10 70 1 0.05 -0.05 0.04 0.03 -0.09 0.00 0.12 -0.26 0.03 71 6 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.02 -0.02 72 1 -0.05 0.02 0.01 0.12 -0.03 -0.09 0.17 -0.05 -0.10 73 1 -0.02 -0.03 -0.14 0.05 0.07 0.31 0.07 0.10 0.30 74 1 0.10 -0.09 -0.03 -0.19 0.23 0.06 -0.17 0.22 0.06 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 76 1 0.01 0.05 -0.01 0.01 0.05 -0.01 -0.05 0.24 -0.02 77 1 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.07 -0.11 0.11 78 1 -0.03 0.01 -0.05 -0.02 0.01 -0.05 -0.10 0.04 -0.23 79 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 80 1 -0.01 -0.02 0.00 0.03 0.06 0.02 -0.01 0.14 0.16 81 1 0.01 0.01 0.02 -0.02 0.00 -0.02 0.05 -0.29 -0.07 82 1 -0.02 0.00 0.00 0.05 -0.02 0.03 0.34 -0.03 -0.09 83 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 84 1 -0.03 0.00 -0.05 0.01 0.02 0.05 -0.05 0.06 -0.03 85 1 -0.05 -0.02 0.02 0.09 -0.01 -0.02 0.04 -0.07 -0.01 86 1 0.00 0.00 0.00 0.01 0.01 -0.06 0.04 0.04 -0.11 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 0.12 89 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.07 -0.01 90 1 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.03 -0.10 0.01 190 191 192 A A A Frequencies -- 1478.3927 1478.8153 1487.7520 Red. masses -- 1.0547 1.0746 1.0922 Frc consts -- 1.3581 1.3847 1.4243 IR Inten -- 24.4752 8.1290 7.7907 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 -0.01 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 0.01 0.01 0.00 0.01 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 0.01 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 0.01 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -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 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 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 0.00 0.00 0.00 0.01 0.00 -0.06 -0.05 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.10 -0.30 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.10 0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.59 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.10 -0.57 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 0.01 0.00 -0.02 -0.01 -0.02 0.01 27 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 0.05 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 29 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.07 0.03 0.20 30 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.21 0.02 -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 0.00 0.00 0.00 -0.03 0.00 0.04 0.03 -0.01 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.01 0.01 0.00 -0.04 -0.05 -0.02 -0.02 -0.02 -0.01 35 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 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 0.05 0.05 0.02 0.01 0.01 0.00 38 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.02 0.00 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 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 46 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 -0.05 -0.02 -0.02 -0.05 0.00 0.00 0.00 50 6 -0.01 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 51 1 0.27 0.51 -0.28 0.12 0.23 -0.12 0.00 0.00 0.00 52 1 0.26 -0.26 -0.19 0.11 -0.10 -0.08 0.00 0.00 0.00 53 1 -0.34 0.35 0.09 -0.15 0.15 0.05 0.00 0.00 0.00 54 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.02 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 59 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 63 1 -0.04 0.05 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 64 1 0.01 0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 67 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 68 1 -0.05 -0.03 0.03 0.16 0.12 -0.11 -0.01 -0.01 0.00 69 1 0.01 0.02 -0.03 -0.03 -0.06 0.11 0.00 0.00 0.00 70 1 0.02 -0.07 -0.01 -0.07 0.24 0.02 0.00 -0.01 0.00 71 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 72 1 0.04 0.00 -0.06 -0.11 0.00 0.15 0.00 0.00 0.00 73 1 0.01 0.02 0.10 -0.04 -0.06 -0.26 0.00 0.00 0.00 74 1 -0.05 0.10 0.02 0.12 -0.26 -0.06 0.00 0.00 0.00 75 6 -0.01 0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 76 1 0.05 -0.15 0.01 -0.09 0.31 -0.02 0.00 0.00 0.00 77 1 0.04 0.05 -0.08 -0.08 -0.11 0.16 0.00 0.00 0.00 78 1 0.05 -0.02 0.13 -0.11 0.05 -0.28 0.00 0.00 0.00 79 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 80 1 0.04 0.00 -0.08 -0.10 -0.01 0.17 0.00 -0.01 0.00 81 1 -0.05 0.15 0.00 0.11 -0.32 0.00 0.00 0.00 0.00 82 1 -0.11 0.00 0.07 0.22 0.01 -0.16 -0.01 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 84 1 -0.01 0.01 0.00 0.04 -0.03 0.03 0.00 0.00 0.00 85 1 0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 86 1 0.01 0.00 -0.02 -0.02 -0.02 0.06 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 88 1 0.02 0.00 -0.04 -0.04 -0.01 0.08 0.00 0.00 0.00 89 1 0.00 -0.03 -0.01 0.00 0.06 0.03 0.00 0.00 0.00 90 1 0.00 0.02 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1489.1932 1491.5668 1494.4570 Red. masses -- 1.0983 1.0646 1.0977 Frc consts -- 1.4351 1.3955 1.4445 IR Inten -- 8.2440 6.5875 7.8291 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 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 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 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 0.03 -0.01 0.01 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 19 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.04 -0.03 -0.03 20 1 -0.07 -0.07 -0.25 0.01 0.00 0.02 0.14 0.09 0.43 21 1 -0.23 -0.14 0.05 0.02 0.01 0.00 0.43 0.18 -0.07 22 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 -0.09 -0.19 0.00 0.01 0.02 0.00 0.01 0.07 0.00 24 1 0.01 -0.05 0.20 0.00 0.00 -0.02 -0.01 0.01 -0.07 25 6 0.04 -0.05 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 26 1 -0.13 0.20 0.54 0.00 -0.01 -0.02 -0.05 0.03 0.13 27 1 -0.43 0.40 -0.12 0.02 -0.01 0.00 -0.10 0.10 -0.03 28 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.01 -0.03 29 1 0.05 0.02 0.11 0.00 0.00 0.01 0.14 0.11 0.44 30 1 0.09 0.06 -0.02 0.02 0.00 0.00 0.46 0.12 -0.07 31 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.07 -0.05 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.05 -0.06 -0.02 0.02 0.02 0.01 -0.03 -0.04 -0.01 35 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 0.02 0.03 0.01 -0.01 0.00 0.00 0.02 0.03 0.01 38 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 41 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 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 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 45 1 0.00 0.00 0.00 0.01 -0.04 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 0.01 0.00 0.01 0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.03 52 1 0.00 0.00 0.00 0.05 0.00 -0.01 0.03 0.00 0.00 53 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.01 -0.01 0.01 54 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 55 6 0.00 0.00 0.00 -0.01 0.00 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 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 59 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -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 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 63 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 64 1 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 65 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 68 1 0.02 0.02 0.00 0.15 0.13 -0.03 0.03 0.03 0.01 69 1 0.01 -0.01 0.01 0.09 -0.08 0.05 0.04 -0.02 -0.01 70 1 -0.01 0.02 -0.01 -0.08 0.12 -0.05 -0.01 -0.01 -0.02 71 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 72 1 0.01 -0.01 0.01 0.15 -0.15 0.20 0.02 -0.01 0.00 73 1 0.01 0.01 0.01 0.11 0.13 0.06 0.01 0.01 0.02 74 1 -0.01 -0.01 0.00 -0.12 -0.16 -0.01 -0.01 0.01 0.00 75 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 76 1 -0.01 0.00 0.00 -0.10 0.03 0.01 -0.02 -0.03 0.00 77 1 0.00 0.01 0.01 0.04 0.12 0.10 0.02 0.04 0.01 78 1 0.01 0.00 0.01 0.11 -0.02 0.01 0.04 -0.01 0.04 79 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 80 1 0.01 0.01 0.00 0.21 0.28 -0.09 -0.03 -0.02 0.04 81 1 0.00 -0.01 -0.01 -0.16 0.15 -0.14 0.03 -0.07 0.01 82 1 0.02 0.00 0.00 0.14 -0.06 0.16 0.03 0.01 -0.04 83 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 84 1 -0.01 0.00 -0.01 -0.12 0.07 -0.15 -0.02 0.00 -0.03 85 1 -0.01 0.00 0.00 -0.17 -0.04 0.05 -0.03 0.00 0.01 86 1 0.00 0.01 0.00 0.08 0.08 0.02 0.01 0.01 0.01 87 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.13 -0.05 0.24 0.00 0.01 -0.07 89 1 0.00 0.00 -0.01 -0.14 -0.04 -0.26 0.02 -0.03 0.02 90 1 -0.01 -0.01 0.00 -0.26 -0.32 0.10 0.02 0.07 -0.01 196 197 198 A A A Frequencies -- 1495.3898 1497.1496 1497.8680 Red. masses -- 1.1263 1.2450 1.2274 Frc consts -- 1.4839 1.6442 1.6225 IR Inten -- 13.0724 9.8951 21.9302 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 8 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.01 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.04 0.00 0.01 -0.03 0.01 -0.01 0.06 -0.01 0.02 14 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.01 0.08 -0.01 0.00 -0.02 0.01 0.00 0.02 21 1 0.08 0.03 -0.01 -0.02 -0.01 0.00 0.02 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 0.01 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 -0.01 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.02 27 1 -0.03 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 28 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.03 0.02 0.09 0.00 -0.01 -0.02 0.01 0.01 0.02 30 1 0.09 0.03 -0.01 -0.02 -0.01 0.00 0.02 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 0.00 -0.01 0.00 0.00 0.02 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 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.01 35 6 -0.01 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 36 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 37 1 -0.01 -0.02 -0.01 -0.05 -0.06 -0.03 0.03 0.04 0.02 38 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 39 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 40 1 0.00 -0.01 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.01 41 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 42 6 0.00 0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.04 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 45 1 0.01 0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 46 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 47 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 -0.03 -0.03 -0.03 48 1 -0.09 0.00 -0.02 0.15 0.01 0.04 0.16 0.02 0.04 49 1 -0.03 -0.04 -0.04 0.06 0.09 0.10 0.06 0.10 0.11 50 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.02 0.02 0.02 51 1 0.03 0.01 0.14 -0.07 -0.05 -0.25 -0.07 -0.05 -0.29 52 1 -0.15 0.00 0.02 0.26 0.02 -0.02 0.30 0.02 -0.02 53 1 -0.05 0.05 -0.08 0.10 -0.10 0.14 0.11 -0.11 0.17 54 6 -0.01 -0.03 -0.01 0.01 0.06 0.01 0.01 0.05 0.01 55 6 0.02 0.01 0.01 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 56 6 -0.02 0.02 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 57 6 -0.03 0.01 -0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 58 1 -0.01 0.05 -0.01 0.00 -0.07 0.01 0.01 -0.07 0.02 59 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.04 0.01 -0.01 60 1 0.05 0.04 0.02 -0.09 -0.06 -0.03 -0.08 -0.05 -0.02 61 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 62 1 0.09 0.03 0.02 -0.14 -0.05 -0.04 -0.12 -0.05 -0.03 63 1 -0.03 0.06 0.00 0.04 -0.09 0.00 0.04 -0.08 0.00 64 1 0.03 0.10 0.02 -0.06 -0.17 -0.03 -0.05 -0.15 -0.02 65 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.01 66 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.01 67 6 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 68 1 -0.03 -0.04 -0.12 0.20 0.16 -0.06 -0.22 -0.19 0.05 69 1 -0.20 0.05 0.10 0.08 -0.11 0.10 -0.13 0.12 -0.08 70 1 0.02 0.16 0.10 -0.10 0.19 -0.04 0.11 -0.18 0.06 71 6 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 72 1 -0.10 0.07 -0.06 0.00 0.08 -0.22 -0.11 0.03 0.04 73 1 -0.06 -0.07 -0.03 -0.04 -0.04 0.17 -0.03 -0.05 -0.15 74 1 0.04 0.06 0.00 -0.06 0.27 0.05 0.10 -0.09 -0.03 75 6 0.00 0.01 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 76 1 0.16 0.03 -0.02 0.10 -0.14 0.01 -0.04 0.23 -0.02 77 1 -0.07 -0.23 -0.15 0.01 -0.05 -0.15 -0.08 -0.10 0.12 78 1 -0.20 0.04 -0.11 -0.06 0.00 0.09 -0.07 0.04 -0.22 79 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 80 1 0.14 0.11 -0.15 0.03 0.09 0.06 0.02 -0.11 -0.16 81 1 -0.12 0.24 -0.05 0.00 -0.10 -0.05 -0.04 0.25 0.06 82 1 -0.06 -0.03 0.14 0.15 -0.02 -0.03 -0.27 0.02 0.10 83 6 -0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 84 1 0.15 -0.07 0.19 0.17 -0.17 0.12 -0.01 0.05 0.05 85 1 0.23 0.03 -0.06 0.07 0.11 -0.02 0.10 -0.04 -0.03 86 1 -0.10 -0.11 -0.05 -0.14 -0.14 0.13 0.02 0.02 -0.10 87 6 0.01 0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.00 88 1 -0.09 -0.04 0.34 -0.12 -0.01 0.14 0.07 -0.01 0.04 89 1 -0.05 0.21 0.00 0.01 0.17 0.08 -0.03 -0.05 -0.07 90 1 -0.02 -0.28 0.02 0.06 -0.07 -0.01 -0.06 -0.08 0.02 199 200 201 A A A Frequencies -- 1501.4449 1502.4376 1504.5871 Red. masses -- 1.0764 1.1040 1.1055 Frc consts -- 1.4297 1.4683 1.4745 IR Inten -- 4.9155 43.3639 2.6728 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 0.01 0.00 0.00 7 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 0.01 0.00 0.02 0.01 0.02 0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.01 0.02 0.04 -0.01 0.01 -0.01 0.01 0.00 14 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.03 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 20 1 0.01 0.00 0.02 0.00 0.00 0.01 -0.09 -0.05 -0.28 21 1 0.02 0.01 0.00 0.01 0.00 0.00 -0.27 -0.11 0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 23 1 0.00 0.02 0.00 0.00 0.02 0.00 -0.08 -0.32 0.00 24 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.03 -0.04 0.31 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 26 1 -0.01 0.01 0.02 0.00 0.01 0.02 0.07 -0.09 -0.30 27 1 -0.02 0.02 0.00 -0.01 0.01 0.00 0.26 -0.20 0.06 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 29 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.12 0.11 0.40 30 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.42 0.11 -0.06 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 32 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.02 0.05 -0.01 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.01 35 6 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 36 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 37 1 -0.01 -0.03 -0.01 -0.05 -0.07 -0.03 0.01 0.02 0.01 38 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 39 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.01 0.00 41 6 0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.01 0.00 -0.02 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 0.01 -0.04 0.00 0.02 -0.07 0.00 -0.01 0.02 0.00 45 1 0.02 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 49 1 -0.01 -0.02 -0.03 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 1 0.02 0.02 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 -0.06 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 53 1 -0.03 0.03 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 54 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 0.01 0.01 0.01 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 1 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 65 6 0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 66 6 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 67 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 68 1 0.00 0.01 0.11 0.13 0.09 -0.16 0.01 0.01 -0.01 69 1 0.16 -0.02 -0.11 -0.15 -0.05 0.21 0.00 0.00 0.01 70 1 -0.01 -0.17 -0.08 -0.05 0.33 0.08 0.00 0.01 0.00 71 6 0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 72 1 -0.11 0.13 -0.21 0.14 -0.05 -0.04 0.00 0.01 -0.02 73 1 -0.08 -0.10 0.01 0.07 0.08 0.17 0.00 0.00 0.01 74 1 0.06 0.20 0.02 -0.11 0.09 0.03 0.00 0.02 0.00 75 6 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 76 1 -0.17 0.15 0.00 -0.08 0.16 -0.01 -0.01 0.02 0.00 77 1 -0.01 0.10 0.23 -0.02 0.02 0.14 0.00 0.00 0.02 78 1 0.09 -0.01 -0.07 0.01 0.01 -0.12 0.00 0.00 -0.01 79 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 80 1 -0.02 -0.04 -0.02 0.01 -0.01 -0.03 0.00 -0.01 0.00 81 1 0.01 0.01 0.02 -0.01 0.06 0.00 0.00 0.01 0.00 82 1 -0.04 0.01 -0.02 -0.05 0.00 0.03 -0.01 0.00 0.00 83 6 0.00 0.01 -0.03 -0.02 0.01 0.02 0.00 0.00 0.00 84 1 0.22 -0.28 0.09 0.07 0.06 0.17 0.02 -0.02 0.02 85 1 -0.09 0.26 0.03 0.32 -0.12 -0.09 0.02 0.01 -0.01 86 1 -0.18 -0.17 0.36 -0.04 -0.05 -0.27 -0.02 -0.02 0.01 87 6 0.00 0.02 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 88 1 0.21 -0.02 -0.03 0.21 0.03 -0.35 0.02 0.00 -0.02 89 1 -0.08 -0.21 -0.23 0.02 -0.33 -0.11 -0.01 -0.03 -0.02 90 1 -0.21 -0.09 0.06 -0.07 0.22 0.00 -0.02 0.00 0.01 202 203 204 A A A Frequencies -- 1508.3036 1511.8253 1515.4292 Red. masses -- 1.0827 1.0743 2.4775 Frc consts -- 1.4512 1.4467 3.3522 IR Inten -- 31.6040 2.0856 46.0999 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 0.02 -0.01 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 0.01 0.00 0.00 -0.07 -0.02 -0.01 6 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.07 0.07 -0.01 8 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.07 -0.10 -0.03 9 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.11 0.02 0.04 10 1 0.00 0.01 0.00 0.03 0.05 0.00 -0.13 -0.34 -0.07 11 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.06 0.16 -0.01 12 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.11 -0.07 -0.04 13 1 -0.04 0.00 -0.01 -0.02 0.02 -0.01 0.33 -0.16 0.10 14 6 0.00 0.02 0.00 -0.02 0.00 -0.01 0.17 -0.03 0.05 15 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 16 1 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.18 0.01 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 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 0.01 -0.01 -0.02 -0.04 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -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 -0.01 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 -0.01 -0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -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 0.01 -0.01 0.03 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 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 0.03 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.01 35 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 37 1 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.06 0.02 38 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 39 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 40 1 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.07 0.04 -0.02 41 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 42 6 0.01 0.01 0.01 -0.01 0.00 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 0.00 0.00 0.00 0.00 -0.03 0.10 0.00 45 1 -0.01 0.01 0.00 -0.02 0.06 0.00 0.18 -0.55 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 48 1 0.03 0.00 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 49 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 0.01 0.03 52 1 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.00 53 1 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 54 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 63 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 64 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 65 6 -0.01 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.01 66 6 -0.02 0.03 -0.01 0.02 0.00 -0.02 0.01 0.03 0.00 67 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 68 1 -0.14 -0.12 0.05 0.16 0.16 0.06 0.05 0.06 0.04 69 1 -0.10 0.08 -0.04 0.21 -0.12 0.01 0.10 -0.04 -0.03 70 1 0.07 -0.10 0.05 -0.08 0.02 -0.10 -0.03 -0.03 -0.05 71 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 72 1 -0.16 0.05 0.07 -0.04 0.09 -0.20 -0.11 0.09 -0.10 73 1 -0.06 -0.09 -0.21 -0.05 -0.06 0.06 -0.08 -0.10 -0.04 74 1 0.13 -0.13 -0.04 0.04 0.20 0.02 0.07 0.08 0.00 75 6 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 76 1 -0.01 -0.25 0.03 -0.14 0.07 0.01 0.01 -0.04 0.00 77 1 0.12 0.22 -0.07 0.02 0.14 0.17 0.00 -0.01 -0.02 78 1 0.17 -0.06 0.27 0.12 -0.02 0.00 -0.02 0.00 0.04 79 6 -0.01 0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 80 1 -0.01 0.10 0.14 -0.19 -0.31 0.01 -0.01 0.00 0.01 81 1 0.04 -0.21 -0.06 0.13 -0.02 0.16 0.01 -0.05 -0.01 82 1 0.23 -0.01 -0.10 -0.26 0.07 -0.11 0.03 0.01 -0.04 83 6 -0.03 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 84 1 0.10 0.05 0.23 -0.13 0.19 -0.02 -0.04 0.08 0.01 85 1 0.36 -0.07 -0.10 0.13 -0.20 -0.04 0.08 -0.09 -0.03 86 1 -0.06 -0.07 -0.25 0.10 0.10 -0.30 0.04 0.04 -0.14 87 6 0.02 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.01 88 1 0.13 -0.03 0.06 -0.05 -0.03 0.28 -0.08 -0.01 0.06 89 1 -0.10 -0.08 -0.21 -0.07 0.16 -0.04 0.02 0.13 0.09 90 1 -0.20 -0.13 0.07 -0.05 -0.26 0.03 0.08 0.02 -0.03 205 206 207 A A A Frequencies -- 1518.2915 1521.4330 1528.0338 Red. masses -- 2.2012 1.1049 1.0947 Frc consts -- 2.9896 1.5068 1.5060 IR Inten -- 15.9091 1.1903 2.4778 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 -0.01 -0.02 -0.01 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 0.01 0.00 0.00 6 7 0.07 0.04 0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 9 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.04 -0.08 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 0.00 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.05 -0.03 0.02 0.01 -0.01 0.00 -0.03 0.02 -0.01 14 6 0.03 0.00 0.01 0.01 0.00 0.00 -0.01 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 0.04 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 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 0.02 0.02 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 30 1 0.06 0.02 -0.01 -0.01 -0.01 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 0.02 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 0.00 33 6 -0.04 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 34 1 -0.16 -0.14 -0.06 0.04 0.03 0.01 0.01 0.00 0.00 35 6 -0.12 -0.09 -0.06 0.03 0.02 0.01 0.00 0.00 0.00 36 6 0.11 0.01 0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 37 1 -0.12 -0.28 -0.07 0.02 0.05 0.01 0.00 0.00 0.00 38 6 -0.04 0.14 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 39 6 -0.09 -0.04 -0.04 0.02 0.01 0.01 0.01 0.00 0.00 40 1 0.36 -0.18 0.10 -0.11 0.05 -0.03 -0.04 0.01 -0.01 41 6 0.08 -0.04 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 42 6 0.02 0.08 0.02 -0.01 -0.02 -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 0.17 -0.48 0.00 -0.04 0.09 0.00 0.00 0.01 0.00 45 1 0.03 -0.10 0.01 0.00 -0.02 0.00 -0.02 0.05 0.00 46 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 47 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.02 48 1 0.03 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.01 49 1 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.02 0.06 52 1 0.00 -0.01 0.00 0.02 0.01 0.00 -0.05 -0.01 0.00 53 1 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.02 0.02 -0.04 54 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 57 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 58 1 0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 59 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.01 61 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 62 1 0.01 0.00 0.00 0.02 0.01 0.00 -0.05 -0.01 -0.01 63 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 64 1 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 65 6 -0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.01 66 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.00 67 6 0.00 0.01 0.00 0.02 0.00 0.00 -0.02 0.01 0.01 68 1 -0.05 -0.04 0.04 -0.08 -0.08 -0.04 0.08 0.10 0.18 69 1 0.00 0.03 -0.04 -0.16 0.06 0.05 0.31 -0.09 -0.15 70 1 0.02 -0.08 -0.01 0.04 0.04 0.07 -0.06 -0.20 -0.17 71 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 72 1 0.11 -0.11 0.15 0.26 -0.20 0.19 -0.08 0.02 0.05 73 1 0.09 0.11 -0.02 0.18 0.22 0.08 -0.01 -0.03 -0.08 74 1 -0.05 -0.16 -0.01 -0.14 -0.17 0.00 0.03 -0.06 -0.01 75 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 76 1 -0.08 0.01 0.01 -0.16 0.02 0.02 -0.18 0.14 0.00 77 1 0.03 0.11 0.08 0.08 0.25 0.16 -0.01 0.08 0.22 78 1 0.11 -0.02 0.02 0.24 -0.04 0.05 0.11 0.00 -0.09 79 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 80 1 -0.04 -0.08 -0.01 -0.11 -0.18 0.00 0.21 0.26 -0.10 81 1 0.02 0.02 0.04 0.07 0.01 0.10 -0.16 0.14 -0.16 82 1 -0.08 0.02 -0.01 -0.17 0.04 -0.04 0.14 -0.06 0.17 83 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 84 1 -0.05 0.04 -0.06 0.21 -0.19 0.17 0.09 0.02 0.17 85 1 -0.09 0.03 0.03 0.13 0.14 -0.03 0.25 -0.03 -0.07 86 1 0.02 0.02 0.03 -0.16 -0.17 0.11 -0.06 -0.07 -0.16 87 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 88 1 -0.13 0.00 0.09 -0.16 0.00 0.15 -0.17 0.03 -0.08 89 1 0.03 0.16 0.12 0.02 0.21 0.12 0.11 0.10 0.23 90 1 0.11 -0.01 -0.03 0.11 -0.07 -0.02 0.22 0.15 -0.07 208 209 210 A A A Frequencies -- 1534.1523 1545.2263 1559.8001 Red. masses -- 1.9189 1.1073 3.0702 Frc consts -- 2.6610 1.5578 4.4010 IR Inten -- 103.7339 33.3609 758.6697 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 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 7 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 10 1 0.01 0.01 0.00 0.02 0.02 0.01 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.01 0.00 0.00 0.02 -0.01 0.01 -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 0.02 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 0.01 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 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 34 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 40 1 0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.01 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 -0.01 0.00 0.00 0.02 0.00 0.01 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 45 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 46 6 -0.05 -0.05 -0.03 -0.02 0.01 0.00 0.26 0.05 0.08 47 6 0.07 0.05 0.06 0.00 0.00 0.00 -0.14 -0.05 -0.11 48 1 0.21 -0.04 0.02 0.01 0.00 0.01 -0.50 -0.01 -0.06 49 1 -0.07 -0.16 -0.16 0.02 0.02 0.02 -0.03 0.11 0.14 50 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.01 0.01 0.02 51 1 0.05 0.04 0.24 0.00 0.00 -0.01 -0.06 -0.08 -0.15 52 1 -0.21 -0.02 0.00 0.01 -0.01 -0.01 0.14 0.10 0.06 53 1 -0.06 0.05 -0.15 0.00 0.00 0.00 0.06 -0.04 0.18 54 6 -0.07 0.07 0.00 0.03 -0.01 0.01 -0.17 0.00 -0.04 55 6 0.00 -0.08 -0.01 -0.01 0.02 0.00 0.06 -0.06 0.01 56 6 0.10 0.03 0.02 -0.02 -0.01 0.00 0.00 0.05 0.00 57 6 0.12 0.03 0.03 -0.02 -0.01 -0.01 0.05 0.06 0.02 58 1 -0.24 0.16 -0.06 0.06 -0.05 0.01 -0.24 0.27 -0.05 59 6 0.02 -0.10 -0.01 -0.01 0.02 0.00 0.08 -0.05 0.01 60 1 -0.40 -0.07 -0.09 0.07 0.01 0.02 -0.12 0.03 -0.02 61 6 -0.05 0.07 -0.01 0.02 -0.01 0.00 -0.07 -0.05 -0.02 62 1 -0.39 -0.08 -0.09 0.07 0.01 0.02 -0.15 0.03 -0.03 63 1 -0.23 0.15 -0.04 0.06 -0.05 0.01 -0.16 0.22 -0.02 64 1 -0.13 -0.12 -0.04 0.02 0.00 0.01 -0.01 0.20 0.01 65 6 0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.00 66 6 0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.00 67 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 68 1 -0.03 -0.03 -0.01 0.11 0.12 0.18 0.06 0.07 0.09 69 1 -0.04 0.02 0.01 0.35 -0.10 -0.17 0.19 -0.05 -0.10 70 1 0.01 -0.01 0.01 -0.08 -0.20 -0.19 -0.04 -0.10 -0.10 71 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 72 1 0.10 -0.08 0.08 0.17 -0.16 0.22 0.01 -0.03 0.06 73 1 0.07 0.08 0.03 0.14 0.16 0.02 0.02 0.02 -0.02 74 1 -0.05 -0.07 0.00 -0.11 -0.19 -0.01 -0.02 -0.06 0.00 75 6 0.00 0.01 0.01 0.01 0.02 0.02 0.00 0.00 0.01 76 1 0.09 -0.03 -0.01 0.22 -0.05 -0.02 0.07 -0.03 0.00 77 1 -0.03 -0.10 -0.09 -0.09 -0.29 -0.24 -0.01 -0.06 -0.08 78 1 -0.09 0.01 -0.01 -0.27 0.05 -0.04 -0.06 0.01 0.01 79 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 80 1 -0.08 -0.11 0.02 -0.10 -0.13 0.03 -0.02 -0.01 0.02 81 1 0.06 -0.03 0.06 0.07 -0.04 0.08 0.02 -0.02 0.01 82 1 -0.08 0.02 -0.05 -0.10 0.03 -0.07 0.00 0.00 -0.02 83 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 84 1 0.03 -0.03 0.02 0.10 -0.03 0.14 0.02 0.00 0.03 85 1 0.01 0.02 0.00 0.18 0.02 -0.05 0.05 0.00 -0.01 86 1 -0.03 -0.03 0.02 -0.08 -0.09 -0.07 -0.02 -0.02 -0.03 87 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.07 -0.01 0.01 0.10 -0.01 0.00 0.02 0.00 0.00 89 1 -0.03 -0.05 -0.08 -0.04 -0.08 -0.10 -0.01 -0.01 -0.01 90 1 -0.07 -0.04 0.02 -0.10 -0.04 0.03 -0.02 0.00 0.00 211 212 213 A A A Frequencies -- 1615.4252 1620.8151 1639.4039 Red. masses -- 6.2206 6.9494 5.1404 Frc consts -- 9.5644 10.7563 8.1399 IR Inten -- 257.1499 198.4891 10.2234 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 0.00 0.00 0.00 -0.05 0.02 -0.01 0.00 0.00 0.00 4 8 0.03 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.00 -0.11 0.00 -0.03 0.00 0.00 0.00 6 7 0.07 0.08 0.03 0.00 0.01 0.00 0.01 0.00 0.00 7 6 -0.01 0.02 0.00 0.11 -0.28 0.01 0.00 0.00 0.00 8 6 0.00 -0.02 0.00 0.02 0.26 0.03 0.00 0.00 0.00 9 6 0.01 0.03 0.00 -0.14 -0.33 -0.07 0.00 0.01 0.00 10 1 -0.03 -0.02 -0.01 0.34 0.31 0.13 -0.01 -0.01 0.00 11 6 0.01 -0.03 0.00 -0.06 0.34 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.02 -0.16 0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.05 -0.17 -0.02 -0.01 0.00 0.00 14 6 0.00 -0.02 0.00 0.04 0.25 0.02 0.00 0.00 0.00 15 6 -0.02 0.00 0.00 0.14 -0.03 0.03 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.04 0.02 -0.05 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.09 -0.08 0.02 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 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 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 0.00 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 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 32 1 0.00 -0.14 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 33 6 -0.10 -0.13 -0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 34 1 0.09 0.16 0.05 0.00 0.00 0.00 0.01 0.02 0.01 35 6 -0.12 0.17 -0.03 -0.01 0.02 0.00 0.01 -0.01 0.00 36 6 0.06 -0.14 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 0.13 -0.09 0.04 0.01 -0.01 0.00 0.00 0.01 0.00 38 6 -0.15 0.29 -0.02 -0.01 0.03 0.00 0.01 -0.01 0.00 39 6 0.27 -0.17 0.07 0.03 -0.02 0.01 -0.01 0.01 0.00 40 1 -0.50 0.04 -0.16 -0.05 0.00 -0.02 0.02 0.00 0.01 41 6 -0.13 0.20 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 42 6 0.04 -0.27 -0.03 0.01 -0.03 0.00 -0.01 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.07 -0.38 -0.02 0.01 -0.04 0.00 0.00 0.01 0.00 45 1 -0.01 0.03 0.00 0.19 -0.36 0.05 0.00 0.00 0.00 46 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.05 0.04 0.02 47 6 0.01 0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.02 48 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.25 0.02 -0.03 49 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.05 0.05 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 52 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 53 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 54 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.26 -0.05 55 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.21 0.00 56 6 0.01 0.00 0.00 0.01 0.00 0.00 0.15 0.13 0.05 57 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.17 -0.03 58 1 0.02 -0.01 0.01 0.01 -0.01 0.00 0.28 -0.15 0.06 59 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.20 -0.02 60 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.28 0.05 -0.05 61 6 0.01 0.01 0.00 0.00 0.01 0.00 0.10 0.33 0.05 62 1 0.02 0.00 0.00 0.01 0.00 0.00 0.18 -0.14 0.03 63 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.23 0.00 -0.06 64 1 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.15 -0.47 -0.08 65 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.01 0.01 0.02 69 1 -0.04 0.01 0.02 -0.01 0.00 0.00 0.04 -0.01 -0.02 70 1 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 71 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.02 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 73 1 -0.03 -0.04 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 74 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 0.04 0.03 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.06 0.00 -0.04 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.01 -0.02 0.06 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1664.6018 1666.7492 1668.4411 Red. masses -- 5.3887 5.6350 5.7405 Frc consts -- 8.7974 9.2232 9.4151 IR Inten -- 120.9739 286.7265 67.7857 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 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 5 7 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 6 7 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 0.08 -0.03 0.02 0.10 -0.04 0.03 8 6 -0.01 0.00 0.00 -0.15 -0.03 -0.05 -0.19 -0.04 -0.06 9 6 0.01 0.01 0.00 0.13 0.08 0.05 0.17 0.09 0.06 10 1 -0.01 -0.02 0.00 -0.09 -0.24 -0.05 -0.10 -0.29 -0.06 11 6 -0.01 0.00 0.00 -0.13 0.07 -0.04 -0.17 0.09 -0.05 12 6 0.01 0.00 0.00 0.22 -0.06 0.07 0.28 -0.08 0.09 13 1 -0.02 0.00 -0.01 -0.31 0.01 -0.10 -0.39 0.02 -0.13 14 6 -0.01 0.00 0.00 -0.14 0.01 -0.04 -0.17 0.01 -0.05 15 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 -0.02 0.01 16 1 -0.01 0.00 0.00 -0.06 0.00 -0.03 -0.07 -0.01 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -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 0.00 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 33 6 0.02 0.03 0.01 0.00 0.01 0.00 0.02 0.00 0.00 34 1 -0.08 -0.10 -0.04 -0.04 -0.04 -0.02 0.03 0.01 0.01 35 6 -0.13 -0.09 -0.06 -0.08 -0.06 -0.04 0.06 0.06 0.03 36 6 0.16 0.21 0.09 0.11 0.14 0.06 -0.09 -0.13 -0.05 37 1 -0.27 -0.25 -0.12 -0.18 -0.16 -0.08 0.16 0.14 0.08 38 6 -0.08 -0.14 -0.05 -0.05 -0.10 -0.03 0.04 0.10 0.03 39 6 0.20 0.01 0.08 0.12 0.01 0.05 -0.10 -0.01 -0.04 40 1 -0.34 0.17 -0.09 -0.21 0.11 -0.05 0.18 -0.10 0.04 41 6 -0.16 -0.06 -0.07 -0.10 -0.05 -0.05 0.09 0.04 0.04 42 6 0.06 0.06 0.03 0.04 0.05 0.03 -0.03 -0.05 -0.02 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.19 0.08 -0.06 -0.12 0.06 -0.04 0.11 -0.06 0.03 45 1 0.00 -0.01 0.00 -0.07 -0.16 -0.03 -0.09 -0.21 -0.04 46 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 47 6 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 48 1 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.00 49 1 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 52 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 53 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 54 6 0.10 -0.04 0.02 -0.11 0.04 -0.02 0.09 -0.02 0.02 55 6 -0.16 0.10 -0.03 0.15 -0.09 0.03 -0.11 0.07 -0.02 56 6 -0.19 0.02 -0.04 0.19 -0.01 0.04 -0.14 0.01 -0.03 57 6 0.19 -0.01 0.04 -0.18 0.01 -0.04 0.13 0.00 0.03 58 1 0.11 -0.21 0.01 -0.11 0.20 -0.02 0.08 -0.15 0.01 59 6 0.16 -0.10 0.03 -0.16 0.09 -0.03 0.11 -0.07 0.02 60 1 0.21 0.11 0.06 -0.21 -0.11 -0.05 0.16 0.08 0.04 61 6 -0.09 0.02 -0.02 0.08 -0.02 0.02 -0.06 0.01 -0.01 62 1 -0.19 -0.10 -0.05 0.18 0.10 0.05 -0.14 -0.07 -0.03 63 1 -0.10 0.21 0.00 0.09 -0.20 0.00 -0.06 0.14 0.00 64 1 -0.10 0.04 -0.02 0.09 -0.04 0.02 -0.07 0.04 -0.01 65 6 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.02 0.01 0.01 0.03 0.01 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 69 1 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.01 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.03 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 73 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.01 78 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 83 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 84 1 0.02 -0.02 0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 85 1 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 86 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 87 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 90 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 217 218 219 A A A Frequencies -- 1699.3760 1723.7986 3023.1797 Red. masses -- 6.1671 7.7675 1.0822 Frc consts -- 10.4933 13.5989 5.8274 IR Inten -- 631.4902 603.2849 13.5948 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 -0.02 -0.01 0.00 0.00 0.00 4 8 -0.03 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 5 7 -0.06 -0.01 -0.01 -0.42 -0.05 -0.08 0.00 0.00 0.00 6 7 -0.26 -0.20 -0.11 0.05 0.04 0.02 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.07 0.10 0.02 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.03 0.07 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 11 6 0.02 -0.02 0.00 0.05 -0.11 0.01 0.00 0.00 0.00 12 6 -0.02 0.02 -0.01 -0.05 0.07 -0.01 0.00 0.00 0.00 13 1 0.03 0.01 0.01 0.06 0.06 0.02 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 -0.12 -0.06 -0.03 0.00 0.00 0.00 15 6 0.08 0.01 0.02 0.55 0.04 0.11 0.00 0.00 0.00 16 1 -0.06 0.05 -0.04 -0.41 0.33 -0.23 0.00 0.00 0.00 17 6 0.01 0.02 0.01 0.03 0.00 0.02 0.00 0.00 0.02 18 1 0.00 -0.05 0.02 0.14 -0.16 0.02 0.00 -0.04 -0.24 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.02 -0.05 0.01 -0.01 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 0.01 -0.01 0.01 27 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 29 1 -0.01 0.05 0.01 0.01 -0.03 0.01 -0.01 0.00 0.01 30 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.16 31 6 0.02 0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.08 32 1 0.00 0.23 -0.03 -0.04 -0.03 0.01 -0.01 0.12 0.94 33 6 0.37 0.28 0.14 -0.07 -0.05 -0.03 0.00 0.00 0.00 34 1 -0.21 -0.61 -0.15 0.04 0.11 0.02 0.01 0.00 0.00 35 6 -0.13 -0.01 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 36 6 -0.01 -0.11 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.11 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 38 6 -0.03 0.14 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 39 6 0.06 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 1 -0.04 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.04 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.11 -0.05 0.04 -0.02 0.00 -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 0.06 -0.12 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.03 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 46 6 0.02 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 47 6 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 48 1 -0.03 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 49 1 0.00 0.01 0.01 0.00 -0.01 -0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 54 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 55 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 69 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.01 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 83 6 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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 3035.5302 3036.9014 3037.5254 Red. masses -- 1.0370 1.0364 1.0398 Frc consts -- 5.6299 5.6318 5.6527 IR Inten -- 35.7453 20.1732 12.5949 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 -0.01 0.01 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 0.00 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 68 1 0.03 -0.03 0.00 0.08 -0.09 0.00 -0.15 0.17 -0.01 69 1 0.01 0.02 0.01 0.03 0.05 0.02 -0.05 -0.10 -0.04 70 1 -0.03 -0.01 0.02 -0.11 -0.03 0.07 0.21 0.06 -0.13 71 6 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 72 1 0.02 0.04 0.02 0.04 0.11 0.05 0.04 0.10 0.04 73 1 0.07 -0.06 0.01 0.17 -0.17 0.02 0.15 -0.15 0.02 74 1 -0.02 0.01 -0.09 -0.06 0.03 -0.26 -0.06 0.03 -0.22 75 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.02 -0.03 76 1 -0.06 -0.05 -0.34 0.01 0.01 0.07 0.08 0.07 0.44 77 1 0.12 -0.07 0.04 -0.02 0.01 -0.01 -0.15 0.08 -0.05 78 1 0.03 0.29 0.06 0.00 -0.05 -0.01 -0.03 -0.36 -0.07 79 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 80 1 0.04 -0.03 0.01 0.02 -0.01 0.01 0.15 -0.10 0.06 81 1 -0.08 -0.03 0.05 -0.03 -0.01 0.02 -0.31 -0.12 0.19 82 1 0.02 0.10 0.02 0.01 0.04 0.01 0.05 0.35 0.06 83 6 0.00 -0.01 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 84 1 0.08 0.04 -0.05 0.41 0.20 -0.27 -0.05 -0.03 0.03 85 1 0.02 -0.01 0.09 0.13 -0.06 0.49 -0.02 0.01 -0.06 86 1 -0.07 0.05 -0.01 -0.35 0.29 -0.03 0.04 -0.04 0.00 87 6 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 88 1 -0.08 -0.43 -0.08 0.02 0.11 0.02 -0.02 -0.13 -0.02 89 1 0.38 0.14 -0.26 -0.10 -0.03 0.07 0.12 0.04 -0.08 90 1 0.10 0.06 0.50 -0.02 -0.02 -0.13 0.03 0.02 0.15 223 224 225 A A A Frequencies -- 3038.9452 3042.4987 3042.7440 Red. masses -- 1.0401 1.0703 1.0683 Frc consts -- 5.6591 5.8373 5.8275 IR Inten -- 145.3368 34.4371 39.9312 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 0.01 0.03 18 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.06 -0.38 19 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.04 20 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.18 0.05 -0.09 21 1 0.00 0.00 0.00 0.01 0.03 0.22 0.03 0.08 0.55 22 6 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.02 23 1 0.00 0.00 0.00 0.01 -0.05 -0.63 0.00 -0.02 -0.21 24 1 0.00 0.00 0.00 0.03 0.17 0.05 0.01 0.06 0.02 25 6 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 0.01 0.02 26 1 0.00 0.00 0.00 -0.13 0.10 -0.09 0.04 -0.04 0.03 27 1 0.00 0.00 0.00 -0.03 0.10 0.64 0.01 -0.03 -0.21 28 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.04 29 1 0.00 0.00 0.00 -0.03 -0.01 0.02 0.24 0.06 -0.12 30 1 0.00 0.00 0.00 -0.01 -0.03 -0.22 0.02 0.08 0.56 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 0.00 0.00 -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 0.00 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 0.00 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.22 -0.25 0.01 0.00 0.00 0.00 0.00 0.01 0.00 69 1 0.07 0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.31 -0.09 0.20 0.01 0.00 0.00 0.01 0.00 0.00 71 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.07 -0.18 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.28 0.28 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.11 -0.06 0.44 0.00 0.00 0.01 0.00 0.00 0.00 75 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.05 0.05 0.30 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.10 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.02 -0.24 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.12 -0.05 0.07 -0.01 0.00 0.01 0.01 0.00 0.00 82 1 0.02 0.12 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 83 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.08 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.07 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.02 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.11 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.03 0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3043.0955 3045.1969 3046.2638 Red. masses -- 1.0398 1.0407 1.0644 Frc consts -- 5.6733 5.6861 5.8194 IR Inten -- 14.0454 113.3661 5.3028 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 -0.02 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.21 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 -0.23 -0.07 0.11 21 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.07 -0.54 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.26 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.17 0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.04 27 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.08 -0.14 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.08 0.56 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.17 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 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 68 1 0.21 -0.24 0.01 -0.22 0.25 -0.01 0.00 0.00 0.00 69 1 0.07 0.13 0.06 -0.07 -0.13 -0.06 0.00 0.00 0.00 70 1 -0.30 -0.09 0.19 0.31 0.09 -0.20 0.00 0.00 0.00 71 6 -0.01 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 72 1 0.03 0.07 0.03 -0.06 -0.14 -0.06 0.00 0.00 0.00 73 1 0.11 -0.11 0.01 -0.22 0.21 -0.03 0.00 0.00 0.00 74 1 -0.03 0.02 -0.14 0.08 -0.05 0.35 0.00 0.00 0.00 75 6 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 76 1 -0.04 -0.03 -0.22 -0.04 -0.04 -0.24 0.00 0.00 0.00 77 1 0.08 -0.05 0.03 0.08 -0.04 0.03 0.00 0.00 0.00 78 1 0.02 0.19 0.04 0.02 0.19 0.04 0.00 0.00 0.00 79 6 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 80 1 0.17 -0.11 0.07 0.13 -0.08 0.05 0.00 0.00 0.00 81 1 -0.34 -0.13 0.21 -0.27 -0.10 0.17 0.00 0.00 0.00 82 1 0.06 0.40 0.06 0.05 0.30 0.05 0.00 0.00 0.00 83 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 84 1 -0.15 -0.07 0.10 0.14 0.07 -0.09 0.00 0.00 0.00 85 1 -0.05 0.02 -0.17 0.04 -0.02 0.17 0.00 0.00 0.00 86 1 0.12 -0.10 0.01 -0.11 0.09 -0.01 0.00 0.00 0.00 87 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 88 1 0.03 0.16 0.03 0.02 0.11 0.02 0.00 0.00 0.00 89 1 -0.15 -0.05 0.10 -0.10 -0.03 0.07 0.00 0.00 0.00 90 1 -0.04 -0.02 -0.19 -0.03 -0.02 -0.13 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3047.1314 3056.3385 3060.2817 Red. masses -- 1.0626 1.0781 1.0391 Frc consts -- 5.8132 5.9337 5.7337 IR Inten -- 70.8379 32.5153 25.5264 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 0.01 0.00 -0.01 -0.07 0.00 0.00 0.00 18 1 0.00 -0.02 -0.16 0.00 0.12 0.83 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 20 1 0.06 0.02 -0.03 0.24 0.07 -0.12 0.00 0.00 0.00 21 1 0.00 0.00 0.04 0.02 0.06 0.37 0.00 0.00 0.00 22 6 0.01 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.04 0.54 0.00 0.00 0.04 0.00 0.00 0.00 24 1 -0.06 -0.32 -0.09 -0.02 -0.08 -0.02 0.00 0.00 0.00 25 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.25 0.20 -0.17 -0.02 0.01 -0.01 0.00 0.00 0.00 27 1 -0.03 0.09 0.57 0.00 0.00 0.01 0.00 0.00 0.00 28 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.17 0.05 -0.08 0.08 0.02 -0.04 0.00 0.00 0.00 30 1 0.01 0.03 0.22 0.00 0.01 0.09 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.03 0.22 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.05 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.19 0.02 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.41 0.58 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.38 -0.03 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3103.1452 3104.3462 3105.0862 Red. masses -- 1.1019 1.0984 1.0963 Frc consts -- 6.2516 6.2368 6.2279 IR Inten -- 30.3726 65.2147 60.1193 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 -0.01 0.00 0.00 -0.03 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.15 0.04 -0.07 0.08 0.02 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 -0.07 22 6 0.00 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.01 0.01 0.33 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.14 0.78 0.19 -0.03 -0.17 -0.04 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.03 -0.04 26 1 0.00 0.00 0.00 -0.10 0.08 -0.06 0.53 -0.42 0.32 27 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 0.23 28 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 29 1 0.00 0.00 0.00 0.31 0.08 -0.13 0.48 0.13 -0.21 30 1 0.00 0.00 0.00 -0.01 -0.03 -0.20 -0.01 -0.03 -0.19 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 -0.03 0.00 0.00 -0.04 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 0.00 -0.02 0.02 -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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.14 -0.17 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 69 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.17 0.06 -0.11 0.00 0.00 0.00 0.01 0.00 -0.01 71 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 74 1 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 75 6 -0.02 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.11 0.07 0.58 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.06 0.69 0.11 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.01 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 -0.07 -0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 82 1 -0.01 -0.10 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.02 -0.01 0.02 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 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.02 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.02 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3105.3222 3106.4086 3108.6089 Red. masses -- 1.1025 1.1023 1.1029 Frc consts -- 6.2637 6.2669 6.2792 IR Inten -- 24.9593 51.5452 43.5466 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 0.01 0.02 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 0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.07 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.17 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.29 -0.07 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 26 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.33 0.26 -0.20 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.31 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.05 29 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.53 0.15 -0.23 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.36 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 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 -0.02 0.02 -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 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.05 -0.02 -0.02 0.05 -0.02 -0.02 0.00 0.00 0.00 68 1 -0.32 0.37 -0.02 -0.31 0.37 -0.02 0.00 0.00 0.00 69 1 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 70 1 -0.34 -0.11 0.22 -0.34 -0.12 0.22 0.00 0.00 0.00 71 6 -0.04 0.03 -0.04 0.02 -0.02 0.02 0.00 0.00 0.00 72 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 0.33 -0.32 0.03 -0.19 0.19 -0.02 0.00 0.00 0.00 74 1 0.09 -0.05 0.41 -0.06 0.03 -0.25 0.00 0.00 0.00 75 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 76 1 0.02 0.02 0.12 0.02 0.01 0.10 0.00 0.00 0.00 77 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 78 1 0.01 0.14 0.02 0.01 0.14 0.02 0.00 0.00 0.00 79 6 -0.02 -0.03 0.01 0.03 0.04 -0.01 0.00 0.00 0.00 80 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 81 1 0.21 0.07 -0.13 -0.34 -0.12 0.21 0.00 0.00 0.00 82 1 0.03 0.25 0.05 -0.06 -0.42 -0.07 0.00 0.00 0.00 83 6 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 84 1 0.05 0.02 -0.03 0.07 0.04 -0.05 0.00 0.00 0.00 85 1 -0.01 0.01 -0.04 0.01 0.00 0.05 0.00 0.00 0.00 86 1 0.02 -0.02 0.00 0.12 -0.10 0.01 0.00 0.00 0.00 87 6 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 88 1 -0.01 -0.08 -0.01 0.01 0.05 0.01 0.00 0.00 0.00 89 1 -0.04 -0.01 0.03 0.07 0.02 -0.05 0.00 0.00 0.00 90 1 0.00 0.00 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3109.8437 3112.8908 3114.4428 Red. masses -- 1.1017 1.1012 1.1028 Frc consts -- 6.2777 6.2869 6.3024 IR Inten -- 37.5208 56.7636 61.4425 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 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 -0.06 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 -0.01 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.74 0.22 -0.33 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 -0.06 -0.41 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 -0.19 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.03 -0.14 -0.03 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.13 0.11 -0.08 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 -0.02 -0.11 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 0.00 0.00 0.04 0.01 -0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 -0.05 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 -0.02 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.07 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.08 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.04 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.34 -0.34 0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.09 -0.05 0.40 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 76 1 -0.02 -0.01 -0.11 0.00 0.00 0.00 -0.01 -0.01 -0.07 77 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 78 1 -0.01 -0.13 -0.02 0.00 0.00 0.00 -0.01 -0.08 -0.01 79 6 0.03 0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 80 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.35 -0.12 0.22 0.00 0.00 0.00 0.04 0.01 -0.03 82 1 -0.06 -0.46 -0.08 0.00 0.00 0.00 0.01 0.05 0.01 83 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.05 -0.03 0.04 0.00 0.00 0.00 -0.02 -0.01 0.01 85 1 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 86 1 -0.14 0.11 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 87 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.09 88 1 0.04 0.22 0.04 0.00 0.00 0.00 -0.05 -0.22 -0.02 89 1 0.13 0.04 -0.09 0.00 0.00 0.00 0.48 0.17 -0.31 90 1 0.00 0.00 0.04 0.00 0.00 0.00 -0.16 -0.09 -0.73 241 242 243 A A A Frequencies -- 3115.1304 3116.2484 3118.5900 Red. masses -- 1.1024 1.1014 1.1018 Frc consts -- 6.3031 6.3015 6.3137 IR Inten -- 71.6268 94.0576 94.4483 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 0.00 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 1 0.07 -0.09 0.01 0.01 -0.02 0.00 0.07 -0.09 0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.08 0.03 -0.05 0.01 0.00 -0.01 0.08 0.03 -0.05 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 1 0.03 -0.03 0.00 0.04 -0.04 0.00 0.11 -0.11 0.01 74 1 0.01 0.00 0.03 0.01 0.00 0.04 0.03 -0.02 0.13 75 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.02 -0.01 -0.10 0.00 0.00 -0.02 77 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 78 1 0.00 -0.01 0.00 -0.01 -0.13 -0.02 0.00 -0.03 -0.01 79 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.15 -0.05 0.10 -0.03 -0.01 0.02 82 1 0.00 0.00 0.00 -0.03 -0.19 -0.04 -0.01 -0.04 -0.01 83 6 -0.06 -0.01 0.06 0.00 -0.01 0.01 -0.06 0.04 -0.05 84 1 0.60 0.30 -0.38 0.05 0.02 -0.03 -0.03 0.00 0.00 85 1 -0.13 0.04 -0.43 -0.03 0.01 -0.10 0.16 -0.06 0.62 86 1 0.30 -0.26 0.04 -0.04 0.03 0.00 0.54 -0.45 0.03 87 6 -0.01 -0.01 0.00 0.05 0.07 0.00 0.00 0.01 0.00 88 1 0.01 0.07 0.01 -0.13 -0.74 -0.13 -0.01 -0.05 -0.01 89 1 0.05 0.02 -0.04 -0.40 -0.12 0.27 -0.03 -0.01 0.02 90 1 0.00 0.00 0.00 -0.03 -0.01 -0.17 0.00 0.00 -0.02 244 245 246 A A A Frequencies -- 3128.5434 3157.6770 3163.3919 Red. masses -- 1.0999 1.0899 1.0912 Frc consts -- 6.3427 6.4027 6.4340 IR Inten -- 7.8972 37.6468 19.1734 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 -0.03 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 -0.08 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.31 0.93 -0.15 0.01 0.02 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 -0.01 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 0.06 0.01 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -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 0.00 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 0.01 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 0.00 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 -0.06 0.04 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.03 49 1 0.03 -0.02 0.00 -0.02 0.01 0.00 0.74 -0.46 -0.06 50 6 -0.03 -0.08 0.04 0.00 0.00 0.00 0.04 -0.01 0.00 51 1 -0.15 0.07 0.02 0.01 0.00 0.00 -0.37 0.21 0.03 52 1 -0.09 0.37 -0.54 0.00 0.00 0.00 0.00 0.03 -0.04 53 1 0.55 0.47 -0.02 0.00 0.00 0.00 -0.13 -0.13 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.03 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3166.1361 3170.8733 3176.9275 Red. masses -- 1.0975 1.0893 1.0968 Frc consts -- 6.4821 6.4528 6.5221 IR Inten -- 21.5712 7.9100 5.0955 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 0.04 0.02 -0.02 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 -0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.07 0.05 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.78 -0.59 0.19 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 -0.03 0.03 -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 0.00 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 0.00 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 1 0.01 -0.01 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 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.07 -0.04 72 1 0.13 0.31 0.13 0.00 0.00 0.00 0.31 0.74 0.31 73 1 -0.07 0.06 -0.01 0.00 0.00 0.00 -0.15 0.14 -0.02 74 1 0.02 -0.01 0.08 0.00 0.00 0.00 0.05 -0.03 0.19 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.05 0.03 78 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 79 6 -0.07 0.05 -0.01 0.00 0.00 0.00 0.03 -0.02 0.01 80 1 0.69 -0.44 0.29 0.00 0.00 0.00 -0.29 0.18 -0.12 81 1 0.16 0.07 -0.11 0.00 0.00 0.00 -0.06 -0.03 0.04 82 1 -0.04 -0.22 -0.04 0.00 0.00 0.00 0.02 0.08 0.01 83 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3180.2274 3181.6710 3191.9348 Red. masses -- 1.0977 1.0961 1.0891 Frc consts -- 6.5408 6.5374 6.5377 IR Inten -- 17.6808 23.6808 9.9745 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 0.06 -0.05 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.91 0.07 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 0.01 0.02 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 -0.33 -0.13 -0.11 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.03 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 48 1 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 49 1 0.30 -0.19 -0.03 -0.27 0.17 0.02 0.00 0.00 0.00 50 6 -0.06 0.02 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 51 1 0.58 -0.33 -0.05 -0.37 0.21 0.03 0.00 0.00 0.00 52 1 0.01 -0.08 0.12 -0.01 0.05 -0.08 0.00 0.00 0.00 53 1 0.19 0.18 -0.01 -0.12 -0.11 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 6 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.06 0.06 0.01 -0.04 -0.04 -0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 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 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.02 -0.04 -0.01 -0.03 -0.06 -0.02 0.00 0.00 0.00 68 1 -0.07 0.07 -0.01 -0.10 0.09 -0.01 0.00 0.00 0.00 69 1 0.21 0.40 0.20 0.30 0.57 0.29 0.00 0.00 0.00 70 1 0.10 0.02 -0.06 0.13 0.03 -0.09 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 -0.01 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 76 1 0.00 0.01 0.03 0.01 0.01 0.07 0.00 0.00 0.00 77 1 0.17 -0.09 0.05 0.29 -0.16 0.09 0.00 0.00 0.00 78 1 -0.01 -0.05 -0.01 -0.01 -0.08 -0.02 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3194.2037 3195.8583 3198.0649 Red. masses -- 1.0933 1.0889 1.0870 Frc consts -- 6.5722 6.5529 6.5499 IR Inten -- 7.4957 3.9333 1.0755 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 -0.03 0.03 -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 0.05 -0.06 0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.62 0.65 -0.17 -0.01 0.01 0.00 38 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 -0.07 -0.02 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 0.34 0.11 0.14 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 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 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.01 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 60 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.14 0.58 0.04 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.35 0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.33 -0.12 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 -0.16 0.10 65 6 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 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.17 -0.33 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.07 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.04 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.06 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.02 0.03 0.16 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.74 -0.39 0.22 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.03 -0.17 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3203.4045 3213.1405 3213.2451 Red. masses -- 1.0897 1.0925 1.0934 Frc consts -- 6.5886 6.6457 6.6512 IR Inten -- 2.3547 18.1053 18.6531 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 0.04 -0.02 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.40 0.32 -0.11 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.05 0.35 0.02 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 0.00 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 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.69 0.25 0.24 -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 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 53 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 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 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 56 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 57 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 58 1 0.10 0.10 0.03 0.00 0.00 0.00 -0.17 -0.17 -0.05 59 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 60 1 -0.15 0.63 0.05 0.00 0.00 0.00 -0.08 0.33 0.02 61 6 0.04 -0.01 0.01 0.00 0.00 0.00 0.04 -0.01 0.01 62 1 0.12 -0.53 -0.01 0.00 0.01 0.00 -0.14 0.62 0.02 63 1 -0.08 -0.08 -0.03 0.01 0.00 0.00 0.33 0.30 0.11 64 1 -0.45 0.15 -0.09 0.00 0.00 0.00 -0.42 0.13 -0.09 65 6 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3216.8658 3223.4379 3228.3710 Red. masses -- 1.0934 1.0978 1.0946 Frc consts -- 6.6663 6.7209 6.7215 IR Inten -- 16.0833 42.3945 31.1174 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 -0.06 0.05 -0.02 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.64 -0.53 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 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 0.02 0.13 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 0.00 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 0.01 -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 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.25 -0.27 0.07 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.09 -0.41 -0.10 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 0.72 0.24 0.30 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 0.45 0.17 0.16 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 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.19 0.18 0.05 0.00 0.00 0.00 59 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.00 0.00 0.00 60 1 0.00 -0.01 0.00 -0.07 0.29 0.02 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.04 -0.20 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.51 0.48 0.17 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.49 -0.17 0.10 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 262 263 264 A A A Frequencies -- 3233.8314 3234.5149 3249.8172 Red. masses -- 1.0948 1.0933 1.0885 Frc consts -- 6.7458 6.7391 6.7731 IR Inten -- 13.2554 24.8975 4.4892 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 -0.01 0.01 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.07 -0.07 0.02 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 40 1 0.01 0.06 0.02 0.17 0.85 0.20 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 0.03 0.01 0.01 0.37 0.12 0.16 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 -0.08 -0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.15 0.92 0.35 49 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.07 0.04 0.00 50 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.07 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 -0.02 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 6 -0.06 -0.05 -0.02 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 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.65 0.61 0.17 -0.05 -0.04 -0.01 -0.01 -0.01 0.00 59 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 61 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.08 0.34 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 63 1 -0.08 -0.07 -0.03 0.01 0.01 0.00 0.01 0.01 0.00 64 1 -0.14 0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 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 0.01 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 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 -0.01 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 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 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 79 has atomic number 6 and mass 12.00000 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Atom 90 has atomic number 1 and mass 1.00783 Molecular mass: 656.25774 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99759 -0.06919 0.00585 Y 0.06915 0.99759 0.00596 Z -0.00625 -0.00554 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00432 0.00362 0.00270 Rotational constants (GHZ): 0.08998 0.07548 0.05621 1 imaginary frequencies ignored. Zero-point vibrational energy 2007989.8 (Joules/Mol) 479.92107 (Kcal/Mol) Warning -- explicit consideration of 76 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.92 38.39 40.96 45.92 68.92 (Kelvin) 73.06 93.39 96.96 105.50 112.16 128.23 145.02 146.27 153.78 164.33 168.61 176.74 178.58 194.45 203.54 219.39 237.62 243.21 255.28 261.53 299.58 311.06 339.20 348.91 355.59 369.66 378.50 385.93 398.29 400.80 416.50 438.37 449.69 456.95 461.61 473.92 479.21 489.03 495.49 511.88 522.78 534.54 540.45 547.32 550.15 562.62 567.30 571.34 579.33 588.73 603.43 619.08 621.24 632.66 648.11 675.25 688.58 699.23 705.29 710.10 742.06 753.87 760.28 797.38 817.27 823.10 830.52 843.82 849.60 870.03 878.33 907.08 941.16 949.76 973.34 978.13 1005.22 1018.88 1060.52 1070.06 1077.70 1123.14 1125.77 1142.83 1172.01 1180.81 1186.49 1193.30 1205.95 1213.59 1246.62 1250.85 1267.00 1280.67 1283.83 1289.42 1323.62 1355.12 1364.23 1366.21 1368.65 1370.77 1372.99 1378.12 1380.74 1398.26 1400.55 1402.15 1417.95 1444.01 1445.12 1446.24 1447.02 1458.59 1462.88 1465.16 1468.04 1469.30 1493.08 1511.64 1516.51 1524.52 1526.61 1538.43 1549.13 1560.58 1581.31 1586.65 1601.70 1615.42 1619.59 1624.38 1640.17 1648.82 1671.86 1691.76 1697.00 1710.17 1722.44 1749.28 1764.25 1768.09 1773.26 1776.96 1787.69 1789.05 1790.63 1809.50 1824.01 1827.29 1848.62 1849.04 1850.54 1865.89 1880.13 1907.50 1924.78 1928.05 1935.91 1952.56 1960.23 1961.07 1970.66 1974.13 1985.99 1998.08 2003.79 2008.97 2010.97 2015.61 2017.64 2018.65 2027.40 2033.50 2051.59 2053.09 2057.88 2085.79 2090.29 2102.86 2113.53 2118.56 2126.11 2127.07 2127.68 2140.54 2142.61 2146.03 2150.19 2151.53 2154.06 2155.10 2160.24 2161.67 2164.76 2170.11 2175.18 2180.36 2184.48 2189.00 2198.50 2207.30 2223.23 2244.20 2324.23 2331.99 2358.73 2394.99 2398.08 2400.51 2445.02 2480.16 4349.68 4367.45 4369.42 4370.32 4372.36 4377.47 4377.82 4378.33 4381.35 4382.89 4384.14 4397.38 4403.06 4464.73 4466.46 4467.52 4467.86 4469.42 4472.59 4474.37 4478.75 4480.98 4481.97 4483.58 4486.95 4501.27 4543.19 4551.41 4555.36 4562.17 4570.88 4575.63 4577.71 4592.48 4595.74 4598.12 4601.30 4608.98 4622.99 4623.14 4628.35 4637.80 4644.90 4652.76 4653.74 4675.76 Zero-point correction= 0.764803 (Hartree/Particle) Thermal correction to Energy= 0.806815 Thermal correction to Enthalpy= 0.807759 Thermal correction to Gibbs Free Energy= 0.692390 Sum of electronic and zero-point Energies= -3383.177857 Sum of electronic and thermal Energies= -3383.135845 Sum of electronic and thermal Enthalpies= -3383.134901 Sum of electronic and thermal Free Energies= -3383.250270 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 506.284 168.257 242.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.326 Rotational 0.889 2.981 37.974 Vibrational 504.507 162.295 159.514 Vibration 1 0.593 1.986 6.841 Vibration 2 0.593 1.984 6.062 Vibration 3 0.593 1.984 5.934 Vibration 4 0.594 1.983 5.706 Vibration 5 0.595 1.978 4.902 Vibration 6 0.595 1.977 4.787 Vibration 7 0.597 1.971 4.302 Vibration 8 0.598 1.970 4.228 Vibration 9 0.599 1.967 4.062 Vibration 10 0.599 1.964 3.942 Vibration 11 0.602 1.957 3.679 Vibration 12 0.604 1.948 3.439 Vibration 13 0.604 1.948 3.422 Vibration 14 0.606 1.944 3.325 Vibration 15 0.607 1.938 3.196 Vibration 16 0.608 1.935 3.146 Vibration 17 0.610 1.930 3.055 Vibration 18 0.610 1.929 3.035 Vibration 19 0.613 1.918 2.871 Vibration 20 0.615 1.912 2.784 Vibration 21 0.619 1.900 2.641 Vibration 22 0.624 1.885 2.490 Vibration 23 0.625 1.881 2.446 Vibration 24 0.628 1.870 2.355 Vibration 25 0.630 1.865 2.310 Vibration 26 0.642 1.828 2.059 Vibration 27 0.645 1.816 1.991 Vibration 28 0.655 1.786 1.835 Vibration 29 0.659 1.775 1.784 Vibration 30 0.661 1.767 1.751 Vibration 31 0.667 1.751 1.683 Vibration 32 0.670 1.741 1.641 Vibration 33 0.673 1.732 1.608 Vibration 34 0.678 1.716 1.553 Vibration 35 0.679 1.713 1.542 Vibration 36 0.686 1.693 1.477 Vibration 37 0.696 1.665 1.391 Vibration 38 0.701 1.650 1.349 Vibration 39 0.704 1.640 1.322 Vibration 40 0.706 1.634 1.306 Vibration 41 0.712 1.617 1.263 Vibration 42 0.715 1.609 1.245 Vibration 43 0.720 1.596 1.213 Vibration 44 0.723 1.587 1.192 Vibration 45 0.731 1.563 1.141 Vibration 46 0.737 1.548 1.108 Vibration 47 0.743 1.531 1.073 Vibration 48 0.746 1.522 1.057 Vibration 49 0.750 1.512 1.038 Vibration 50 0.752 1.508 1.030 Vibration 51 0.759 1.489 0.996 Vibration 52 0.761 1.482 0.984 Vibration 53 0.764 1.476 0.973 Vibration 54 0.768 1.464 0.953 Vibration 55 0.774 1.450 0.929 Vibration 56 0.782 1.428 0.894 Vibration 57 0.791 1.404 0.858 Vibration 58 0.793 1.401 0.853 Vibration 59 0.800 1.384 0.827 Vibration 60 0.809 1.360 0.794 Vibration 61 0.826 1.318 0.739 Vibration 62 0.835 1.298 0.714 Vibration 63 0.842 1.281 0.694 Vibration 64 0.846 1.272 0.683 Vibration 65 0.849 1.264 0.674 Vibration 66 0.871 1.215 0.620 Vibration 67 0.879 1.197 0.601 Vibration 68 0.883 1.187 0.591 Vibration 69 0.910 1.130 0.536 Vibration 70 0.924 1.100 0.508 Vibration 71 0.928 1.092 0.500 Vibration 72 0.934 1.080 0.491 Vibration 73 0.944 1.061 0.473 Vibration 74 0.948 1.052 0.466 Vibration 75 0.963 1.022 0.442 Vibration 76 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot -318.476821 -733.319980 Total V=0 33.307351 76.693009 Vib (Bot) -334.944464 -771.238131 Vib (Bot) 1 0.114974D+02 1.060601 2.442124 Vib (Bot) 2 0.776109D+01 0.889923 2.049123 Vib (Bot) 3 0.727399D+01 0.861773 1.984305 Vib (Bot) 4 0.648580D+01 0.811964 1.869615 Vib (Bot) 5 0.431663D+01 0.635144 1.462474 Vib (Bot) 6 0.407088D+01 0.609688 1.403859 Vib (Bot) 7 0.317944D+01 0.502350 1.156705 Vib (Bot) 8 0.306137D+01 0.485915 1.118862 Vib (Bot) 9 0.281129D+01 0.448906 1.033645 Vib (Bot) 10 0.264269D+01 0.422046 0.971796 Vib (Bot) 11 0.230736D+01 0.363116 0.836106 Vib (Bot) 12 0.203585D+01 0.308745 0.710912 Vib (Bot) 13 0.201808D+01 0.304938 0.702145 Vib (Bot) 14 0.191748D+01 0.282730 0.651011 Vib (Bot) 15 0.179156D+01 0.253232 0.583087 Vib (Bot) 16 0.174498D+01 0.241791 0.556744 Vib (Bot) 17 0.166251D+01 0.220765 0.508331 Vib (Bot) 18 0.164491D+01 0.216141 0.497684 Vib (Bot) 19 0.150649D+01 0.177967 0.409784 Vib (Bot) 20 0.143675D+01 0.157380 0.362380 Vib (Bot) 21 0.132884D+01 0.123474 0.284310 Vib (Bot) 22 0.122214D+01 0.087121 0.200603 Vib (Bot) 23 0.119255D+01 0.076478 0.176096 Vib (Bot) 24 0.113300D+01 0.054231 0.124870 Vib (Bot) 25 0.110429D+01 0.043081 0.099198 Vib (Bot) 26 0.954552D+00 -0.020201 -0.046513 Vib (Bot) 27 0.916370D+00 -0.037929 -0.087335 Vib (Bot) 28 0.833310D+00 -0.079193 -0.182350 Vib (Bot) 29 0.807635D+00 -0.092785 -0.213645 Vib (Bot) 30 0.790748D+00 -0.101962 -0.234776 Vib (Bot) 31 0.757128D+00 -0.120830 -0.278222 Vib (Bot) 32 0.737205D+00 -0.132412 -0.304890 Vib (Bot) 33 0.721150D+00 -0.141974 -0.326908 Vib (Bot) 34 0.695690D+00 -0.157584 -0.362851 Vib (Bot) 35 0.690700D+00 -0.160710 -0.370050 Vib (Bot) 36 0.660796D+00 -0.179933 -0.414311 Vib (Bot) 37 0.622520D+00 -0.205847 -0.473979 Vib (Bot) 38 0.604103D+00 -0.218889 -0.504010 Vib (Bot) 39 0.592742D+00 -0.227134 -0.522996 Vib (Bot) 40 0.585621D+00 -0.232383 -0.535082 Vib (Bot) 41 0.567463D+00 -0.246062 -0.566579 Vib (Bot) 42 0.559931D+00 -0.251866 -0.579943 Vib (Bot) 43 0.546342D+00 -0.262536 -0.604511 Vib (Bot) 44 0.537679D+00 -0.269477 -0.620493 Vib (Bot) 45 0.516631D+00 -0.286820 -0.660427 Vib (Bot) 46 0.503319D+00 -0.298157 -0.686532 Vib (Bot) 47 0.489520D+00 -0.310229 -0.714330 Vib (Bot) 48 0.482807D+00 -0.316226 -0.728138 Vib (Bot) 49 0.475162D+00 -0.323159 -0.744100 Vib (Bot) 50 0.472059D+00 -0.326004 -0.750652 Vib (Bot) 51 0.458773D+00 -0.338402 -0.779200 Vib (Bot) 52 0.453922D+00 -0.343019 -0.789830 Vib (Bot) 53 0.449792D+00 -0.346988 -0.798970 Vib (Bot) 54 0.441791D+00 -0.354783 -0.816918 Vib (Bot) 55 0.432631D+00 -0.363882 -0.837870 Vib (Bot) 56 0.418853D+00 -0.377939 -0.870236 Vib (Bot) 57 0.404852D+00 -0.392704 -0.904235 Vib (Bot) 58 0.402966D+00 -0.394732 -0.908904 Vib (Bot) 59 0.393228D+00 -0.405355 -0.933365 Vib (Bot) 60 0.380555D+00 -0.419583 -0.966125 Vib (Bot) 61 0.359602D+00 -0.444178 -1.022758 Vib (Bot) 62 0.349880D+00 -0.456081 -1.050164 Vib (Bot) 63 0.342367D+00 -0.465508 -1.071872 Vib (Bot) 64 0.338181D+00 -0.470851 -1.084174 Vib (Bot) 65 0.334907D+00 -0.475076 -1.093903 Vib (Bot) 66 0.314178D+00 -0.502825 -1.157796 Vib (Bot) 67 0.306939D+00 -0.512948 -1.181107 Vib (Bot) 68 0.303099D+00 -0.518416 -1.193697 Vib (Bot) 69 0.282023D+00 -0.549716 -1.265767 Vib (Bot) 70 0.271473D+00 -0.566273 -1.303892 Vib (Bot) 71 0.268470D+00 -0.571105 -1.315017 Vib (Bot) 72 0.264713D+00 -0.577225 -1.329109 Vib (Bot) 73 0.258135D+00 -0.588153 -1.354272 Vib (Bot) 74 0.255337D+00 -0.592887 -1.365173 Vib (Bot) 75 0.245736D+00 -0.609532 -1.403499 Vib (Bot) 76 0.241959D+00 -0.616258 -1.418986 Vib (V=0) 16.839707 38.774858 Vib (V=0) 1 0.120083D+02 1.079482 2.485599 Vib (V=0) 2 0.827718D+01 0.917882 2.113502 Vib (V=0) 3 0.779115D+01 0.891602 2.052989 Vib (V=0) 4 0.700505D+01 0.845411 1.946631 Vib (V=0) 5 0.484549D+01 0.685337 1.578048 Vib (V=0) 6 0.460147D+01 0.662897 1.526376 Vib (V=0) 7 0.371851D+01 0.570369 1.313324 Vib (V=0) 8 0.360193D+01 0.556535 1.281470 Vib (V=0) 9 0.335541D+01 0.525746 1.210574 Vib (V=0) 10 0.318957D+01 0.503732 1.159886 Vib (V=0) 11 0.286092D+01 0.456505 1.051142 Vib (V=0) 12 0.259635D+01 0.414363 0.954105 Vib (V=0) 13 0.257909D+01 0.411467 0.947438 Vib (V=0) 14 0.248160D+01 0.394731 0.908902 Vib (V=0) 15 0.236002D+01 0.372917 0.858672 Vib (V=0) 16 0.231520D+01 0.364589 0.839497 Vib (V=0) 17 0.223607D+01 0.349486 0.804721 Vib (V=0) 18 0.221922D+01 0.346200 0.797156 Vib (V=0) 19 0.208730D+01 0.319585 0.735871 Vib (V=0) 20 0.202126D+01 0.305622 0.703722 Vib (V=0) 21 0.191980D+01 0.283256 0.652220 Vib (V=0) 22 0.182046D+01 0.260182 0.599091 Vib (V=0) 23 0.179313D+01 0.253611 0.583962 Vib (V=0) 24 0.173842D+01 0.240156 0.552979 Vib (V=0) 25 0.171221D+01 0.233556 0.537783 Vib (V=0) 26 0.157758D+01 0.197990 0.455889 Vib (V=0) 27 0.154390D+01 0.188620 0.434314 Vib (V=0) 28 0.147181D+01 0.167850 0.386490 Vib (V=0) 29 0.144988D+01 0.161332 0.371482 Vib (V=0) 30 0.143557D+01 0.157023 0.361559 Vib (V=0) 31 0.140733D+01 0.148395 0.341693 Vib (V=0) 32 0.139077D+01 0.143255 0.329857 Vib (V=0) 33 0.137753D+01 0.139101 0.320291 Vib (V=0) 34 0.135673D+01 0.132493 0.305077 Vib (V=0) 35 0.135268D+01 0.131196 0.302089 Vib (V=0) 36 0.132864D+01 0.123409 0.284159 Vib (V=0) 37 0.129846D+01 0.113427 0.261176 Vib (V=0) 38 0.128418D+01 0.108626 0.250122 Vib (V=0) 39 0.127546D+01 0.105668 0.243310 Vib (V=0) 40 0.127003D+01 0.103815 0.239044 Vib (V=0) 41 0.125632D+01 0.099099 0.228184 Vib (V=0) 42 0.125068D+01 0.097147 0.223688 Vib (V=0) 43 0.124060D+01 0.093632 0.215596 Vib (V=0) 44 0.123423D+01 0.091397 0.210450 Vib (V=0) 45 0.121896D+01 0.085990 0.198000 Vib (V=0) 46 0.120946D+01 0.082591 0.190172 Vib (V=0) 47 0.119974D+01 0.079086 0.182101 Vib (V=0) 48 0.119506D+01 0.077388 0.178193 Vib (V=0) 49 0.118977D+01 0.075462 0.173758 Vib (V=0) 50 0.118763D+01 0.074682 0.171962 Vib (V=0) 51 0.117858D+01 0.071360 0.164311 Vib (V=0) 52 0.117531D+01 0.070153 0.161533 Vib (V=0) 53 0.117254D+01 0.069128 0.159174 Vib (V=0) 54 0.116722D+01 0.067152 0.154623 Vib (V=0) 55 0.116119D+01 0.064903 0.149444 Vib (V=0) 56 0.115226D+01 0.061549 0.141722 Vib (V=0) 57 0.114335D+01 0.058181 0.133966 Vib (V=0) 58 0.114217D+01 0.057730 0.132929 Vib (V=0) 59 0.113610D+01 0.055418 0.127605 Vib (V=0) 60 0.112835D+01 0.052443 0.120755 Vib (V=0) 61 0.111588D+01 0.047619 0.109647 Vib (V=0) 62 0.111026D+01 0.045424 0.104593 Vib (V=0) 63 0.110598D+01 0.043748 0.100734 Vib (V=0) 64 0.110363D+01 0.042823 0.098603 Vib (V=0) 65 0.110180D+01 0.042103 0.096945 Vib (V=0) 66 0.109051D+01 0.037632 0.086650 Vib (V=0) 67 0.108670D+01 0.036108 0.083141 Vib (V=0) 68 0.108470D+01 0.035308 0.081299 Vib (V=0) 69 0.107405D+01 0.031026 0.071439 Vib (V=0) 70 0.106894D+01 0.028955 0.066672 Vib (V=0) 71 0.106752D+01 0.028375 0.065336 Vib (V=0) 72 0.106575D+01 0.027655 0.063679 Vib (V=0) 73 0.106270D+01 0.026412 0.060815 Vib (V=0) 74 0.106142D+01 0.025889 0.059611 Vib (V=0) 75 0.105712D+01 0.024125 0.055551 Vib (V=0) 76 0.105547D+01 0.023445 0.053984 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.660795D+09 8.820067 20.308954 Rotational 0.444198D+08 7.647577 17.609197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000978 -0.000000884 0.000000411 2 17 0.000009676 0.000006923 0.000002612 3 8 -0.000000404 0.000000857 0.000003057 4 8 0.000000476 0.000000352 -0.000001104 5 7 0.000000778 0.000000159 0.000005306 6 7 0.000000722 0.000001802 0.000000304 7 6 -0.000000644 -0.000000048 0.000004684 8 6 0.000000085 -0.000000750 0.000005543 9 6 -0.000001688 -0.000002156 0.000007082 10 1 0.000000218 -0.000001603 0.000003520 11 6 -0.000000207 -0.000001242 0.000009452 12 6 -0.000001693 -0.000000307 0.000008282 13 1 -0.000000235 0.000000174 0.000004028 14 6 -0.000000224 0.000000116 0.000006469 15 6 0.000000319 0.000000116 0.000006035 16 1 0.000000279 0.000000249 0.000002931 17 6 0.000001764 0.000000666 0.000003991 18 1 0.000000698 0.000000091 0.000000556 19 6 0.000001472 0.000000399 0.000005737 20 1 0.000001095 0.000000302 0.000002855 21 1 0.000000141 -0.000000170 0.000002497 22 6 0.000002356 0.000001194 0.000005125 23 1 0.000001550 0.000000903 0.000002038 24 1 0.000000914 0.000000289 0.000002527 25 6 0.000001676 0.000000936 0.000002844 26 1 0.000000914 0.000000677 0.000000994 27 1 0.000000156 0.000000032 0.000001349 28 6 0.000001596 0.000001048 0.000001083 29 1 0.000000612 0.000000803 -0.000000123 30 1 0.000001256 0.000000950 0.000000264 31 6 0.000000883 0.000000575 0.000001572 32 1 -0.000000263 -0.000000463 0.000001031 33 6 0.000000978 0.000000545 -0.000002064 34 1 0.000000438 0.000000756 -0.000001068 35 6 0.000001197 0.000001003 -0.000004088 36 6 0.000002622 0.000002090 -0.000005933 37 1 0.000000458 0.000001739 -0.000002394 38 6 0.000001775 0.000003171 -0.000007779 39 6 0.000002039 0.000001955 -0.000007225 40 1 0.000001338 0.000000488 -0.000003476 41 6 0.000001868 0.000001692 -0.000005137 42 6 0.000001660 0.000001076 -0.000003332 43 8 -0.000003669 -0.000001144 0.000002601 44 1 0.000000951 0.000001381 -0.000003756 45 1 -0.000000656 -0.000000890 0.000004410 46 6 -0.000003861 -0.000001911 -0.000002715 47 6 -0.000003835 -0.000002688 -0.000001093 48 1 -0.000001098 0.000000430 -0.000000976 49 1 -0.000001491 -0.000001384 -0.000000282 50 6 -0.000006141 -0.000004679 -0.000000685 51 1 -0.000002304 -0.000001571 -0.000000385 52 1 -0.000002946 -0.000001997 -0.000000023 53 1 -0.000001802 -0.000001124 0.000000540 54 6 -0.000003542 -0.000001632 -0.000004368 55 6 -0.000003274 -0.000003264 -0.000003139 56 6 -0.000002601 -0.000000669 -0.000006532 57 6 -0.000002603 -0.000002623 -0.000004625 58 1 -0.000001862 -0.000002244 -0.000000991 59 6 -0.000001666 0.000000000 -0.000007387 60 1 -0.000001960 0.000001581 -0.000002731 61 6 -0.000000921 -0.000001505 -0.000006477 62 1 -0.000000613 -0.000002754 -0.000001605 63 1 0.000000284 0.000000792 -0.000003553 64 1 0.000000347 -0.000000857 -0.000003047 65 6 0.000001158 0.000001980 -0.000004989 66 6 -0.000001133 0.000000345 0.000003648 67 6 -0.000001588 -0.000000440 -0.000004262 68 1 -0.000000327 -0.000000707 -0.000001805 69 1 -0.000000449 -0.000000754 -0.000000636 70 1 -0.000000305 -0.000000775 -0.000002253 71 6 0.000002690 0.000001674 -0.000003033 72 1 0.000000789 0.000001245 -0.000000318 73 1 0.000000265 0.000000885 -0.000001200 74 1 0.000001638 0.000001533 -0.000001391 75 6 -0.000001289 -0.000001176 0.000001658 76 1 -0.000001514 -0.000000700 0.000003148 77 1 -0.000001366 -0.000000570 0.000000292 78 1 -0.000000544 -0.000001546 -0.000000123 79 6 0.000002235 0.000000496 0.000002439 80 1 -0.000000941 0.000002450 0.000000175 81 1 0.000002369 0.000000770 0.000000453 82 1 0.000000982 -0.000000664 0.000000495 83 6 0.000001743 0.000001488 -0.000006779 84 1 -0.000000191 0.000000220 -0.000003009 85 1 0.000001145 0.000001420 -0.000004169 86 1 0.000000823 0.000000170 -0.000002852 87 6 -0.000000981 -0.000002377 0.000004128 88 1 -0.000000152 -0.000001952 0.000001212 89 1 0.000001434 0.000000077 0.000001144 90 1 -0.000000859 -0.000000844 0.000004392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009676 RMS 0.000002599 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) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14651 0.00006 0.00013 0.00013 0.00046 Eigenvalues --- 0.00058 0.00067 0.00068 0.00079 0.00098 Eigenvalues --- 0.00106 0.00120 0.00127 0.00157 0.00163 Eigenvalues --- 0.00186 0.00215 0.00243 0.00263 0.00269 Eigenvalues --- 0.00295 0.00300 0.00348 0.00394 0.00435 Eigenvalues --- 0.00450 0.00484 0.00530 0.00540 0.00592 Eigenvalues --- 0.00644 0.00647 0.00661 0.00756 0.00819 Eigenvalues --- 0.00867 0.00929 0.00975 0.01111 0.01180 Eigenvalues --- 0.01239 0.01297 0.01306 0.01344 0.01420 Eigenvalues --- 0.01460 0.01553 0.01616 0.01730 0.01745 Eigenvalues --- 0.01898 0.01902 0.01947 0.02125 0.02185 Eigenvalues --- 0.02237 0.02272 0.02481 0.02893 0.02958 Eigenvalues --- 0.03077 0.03295 0.03361 0.03557 0.03681 Eigenvalues --- 0.03706 0.03815 0.04229 0.04549 0.04597 Eigenvalues --- 0.04724 0.04777 0.04901 0.04957 0.05014 Eigenvalues --- 0.05112 0.05247 0.05321 0.05403 0.05489 Eigenvalues --- 0.05505 0.05519 0.05560 0.05574 0.05623 Eigenvalues --- 0.05707 0.05768 0.05839 0.05911 0.05974 Eigenvalues --- 0.06003 0.06105 0.06302 0.06471 0.06522 Eigenvalues --- 0.06625 0.06746 0.06767 0.06822 0.07088 Eigenvalues --- 0.07161 0.07185 0.07279 0.07302 0.07505 Eigenvalues --- 0.07772 0.08079 0.08234 0.08310 0.08548 Eigenvalues --- 0.08766 0.09102 0.09689 0.09757 0.09866 Eigenvalues --- 0.10074 0.10297 0.10549 0.10655 0.10775 Eigenvalues --- 0.10808 0.10863 0.10894 0.11050 0.11070 Eigenvalues --- 0.11093 0.11168 0.11256 0.11502 0.11550 Eigenvalues --- 0.11876 0.12210 0.12372 0.12559 0.12649 Eigenvalues --- 0.12700 0.12788 0.13509 0.14318 0.14616 Eigenvalues --- 0.15287 0.15376 0.16108 0.16326 0.16962 Eigenvalues --- 0.17189 0.17562 0.18152 0.18254 0.18291 Eigenvalues --- 0.18422 0.18545 0.18584 0.19639 0.19684 Eigenvalues --- 0.20065 0.20263 0.20412 0.20652 0.21574 Eigenvalues --- 0.21737 0.22326 0.23115 0.23257 0.23487 Eigenvalues --- 0.23854 0.24490 0.24826 0.25102 0.25523 Eigenvalues --- 0.26884 0.26946 0.28783 0.29029 0.30392 Eigenvalues --- 0.30558 0.31134 0.31576 0.33756 0.36693 Eigenvalues --- 0.38033 0.39915 0.41060 0.41623 0.42272 Eigenvalues --- 0.42511 0.42607 0.44225 0.45583 0.47169 Eigenvalues --- 0.47832 0.49410 0.49547 0.52827 0.52857 Eigenvalues --- 0.54430 0.59162 0.60986 0.61856 0.62560 Eigenvalues --- 0.63595 0.65732 0.66812 0.67795 0.68090 Eigenvalues --- 0.68172 0.68644 0.69538 0.71182 0.71426 Eigenvalues --- 0.71605 0.72225 0.72634 0.75038 0.76003 Eigenvalues --- 0.76244 0.76881 0.78483 0.79461 0.80781 Eigenvalues --- 0.80956 0.81402 0.81478 0.81602 0.81727 Eigenvalues --- 0.82197 0.83109 0.83224 0.83404 0.84007 Eigenvalues --- 0.84414 0.85064 0.85919 0.86113 0.87384 Eigenvalues --- 0.87568 0.87827 0.87951 0.88246 0.88942 Eigenvalues --- 0.89200 0.91978 0.93912 0.94822 0.96166 Eigenvalues --- 0.99325 0.99395 0.99959 1.02423 1.06428 Eigenvalues --- 1.07299 1.09632 1.09837 1.10222 1.12226 Eigenvalues --- 1.16403 1.22739 1.23328 1.28913 1.29979 Eigenvalues --- 1.30572 1.30792 1.41156 1.47077 Eigenvectors required to have negative eigenvalues: Y47 Z47 Z43 Y43 X47 1 0.49771 -0.46119 0.45601 -0.32070 0.24364 X43 Z46 Z4 Y4 Z48 1 -0.17798 -0.16375 0.12971 -0.11497 0.10869 Angle between quadratic step and forces= 88.68 degrees. Linear search not attempted -- option 19 set. 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2.96309 0.00000 0.00000 0.00037 0.00036 2.96345 Z6 -0.90415 0.00000 0.00000 0.00002 0.00004 -0.90410 X7 5.99522 0.00000 0.00000 -0.00017 -0.00018 5.99503 Y7 0.35097 0.00000 0.00000 0.00004 0.00006 0.35103 Z7 0.29232 0.00000 0.00000 0.00017 0.00014 0.29245 X8 7.95599 0.00000 0.00000 -0.00034 -0.00034 7.95565 Y8 -1.44358 0.00000 0.00000 0.00001 0.00003 -1.44355 Z8 0.74754 0.00001 0.00000 0.00079 0.00075 0.74829 X9 10.27510 0.00000 0.00000 -0.00041 -0.00041 10.27468 Y9 -0.53098 0.00000 0.00000 0.00002 0.00005 -0.53093 Z9 1.55353 0.00001 0.00000 0.00099 0.00093 1.55447 X10 11.78010 0.00000 0.00000 -0.00054 -0.00054 11.77956 Y10 -1.85692 0.00000 0.00000 0.00001 0.00005 -1.85687 Z10 1.94989 0.00000 0.00000 0.00147 0.00140 1.95129 X11 10.80049 0.00000 0.00000 -0.00033 -0.00033 10.80015 Y11 2.04268 0.00000 0.00000 0.00005 0.00009 2.04277 Z11 1.86770 0.00001 0.00000 0.00063 0.00057 1.86827 X12 8.95086 0.00000 0.00000 -0.00017 -0.00018 8.95067 Y12 3.77490 0.00000 0.00000 0.00006 0.00009 3.77499 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-0.00067 -3.50046 X19 1.32301 0.00000 0.00000 0.00039 0.00035 1.32336 Y19 9.11502 0.00000 0.00000 0.00008 0.00008 9.11511 Z19 -0.87226 0.00001 0.00000 -0.00140 -0.00140 -0.87366 X20 3.14821 0.00000 0.00000 0.00031 0.00025 3.14847 Y20 9.61429 0.00000 0.00000 -0.00026 -0.00025 9.61404 Z20 -1.69603 0.00000 0.00000 -0.00180 -0.00181 -1.69784 X21 1.47019 0.00000 0.00000 0.00075 0.00071 1.47090 Y21 9.36970 0.00000 0.00000 0.00050 0.00051 9.37020 Z21 1.17880 0.00000 0.00000 -0.00147 -0.00147 1.17733 X22 -0.71245 0.00000 0.00000 0.00037 0.00031 -0.71214 Y22 10.86420 0.00000 0.00000 0.00003 0.00002 10.86423 Z22 -1.95614 0.00001 0.00000 -0.00143 -0.00142 -1.95755 X23 -0.67829 0.00000 0.00000 0.00000 -0.00007 -0.67837 Y23 10.74072 0.00000 0.00000 -0.00043 -0.00043 10.74029 Z23 -4.02372 0.00000 0.00000 -0.00141 -0.00140 -4.02512 X24 -0.26889 0.00000 0.00000 0.00063 0.00057 -0.26832 Y24 12.81965 0.00000 0.00000 0.00009 0.00009 12.81974 Z24 -1.46492 0.00000 0.00000 -0.00193 -0.00192 -1.46684 X25 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0000195,-0.00000121,-0.00000143,-0.00000008,-0.00000114,0.00000086,0.0 0000084,-0.00000439\\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 5 days 14 hours 54 minutes 36.0 seconds. File lengths (MBytes): RWF= 9878 Int= 0 D2E= 0 Chk= 103 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 15:05:53 2013.