Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81119/Gau-6314.inp" -scrdir="/home/rzepa/run/81119/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6315. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5466768.cx1b/rwf ---------------------------------------------------------------------- # wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) freq scrf=(c pcm,solvent=water) # integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.84109 -0.0721 0.1862 O 3.89155 -0.96584 -0.12146 C 1.58693 -0.95049 0.26657 O 2.08508 -2.26777 0.15531 C -0.475 -1.88614 -0.78362 O -1.7479 -1.46712 -1.21153 C -0.7225 -2.33649 0.66544 O -2.11499 -2.58626 0.71813 C -0.39015 -1.19897 1.62149 O 0.95894 -0.73908 1.50345 C 3.8419 -2.42859 1.81498 C 4.12081 -3.29335 -0.55355 C 3.50232 -2.24347 0.34073 C -2.67148 -2.33929 -0.57781 C -2.80368 -3.65282 -1.34085 C -3.98805 -1.62049 -0.41538 H 2.76996 0.66838 -0.6073 H 2.99378 0.42464 1.14854 H -0.10895 -2.72112 -1.3898 H -0.16148 -3.23927 0.90846 H -1.08231 -0.38142 1.39554 H -0.53139 -1.49782 2.65984 H 3.48163 -3.39962 2.16008 H 3.36945 -1.65182 2.4185 H 4.92367 -2.38197 1.95511 H 3.78765 -4.28821 -0.25336 H 5.20888 -3.25109 -0.47868 H 3.82172 -3.107 -1.58574 H -3.20468 -3.46518 -2.33898 H -3.4836 -4.31939 -0.80729 H -1.83923 -4.15518 -1.43698 H -4.3964 -1.35375 -1.3917 H -3.83303 -0.71619 0.16901 H -4.70268 -2.26498 0.09968 O 0.19282 0.55644 -1.13242 C -0.08356 2.03445 0.29396 C -1.26734 2.18148 -0.38134 C 0.59991 -0.79601 -0.90639 O 1.14105 -0.66267 -2.11235 H -0.09073 1.54893 1.26422 H -1.23526 2.67479 -1.34817 C -2.60116 1.86588 0.10166 C -3.67449 1.96772 -0.79439 C -2.87431 1.58722 1.44985 C -4.97966 1.78755 -0.3626 H -3.47568 2.19518 -1.83595 C -4.17913 1.40417 1.87817 H -2.07151 1.55277 2.17662 C -5.23486 1.50585 0.97497 H -5.79785 1.86947 -1.06794 H -4.37685 1.19706 2.92302 H -6.25429 1.37073 1.31673 C 1.14432 2.78829 0.00358 C 2.00997 3.07152 1.06209 C 1.47987 3.22571 -1.28185 C 3.18615 3.7787 0.84571 H 1.76195 2.72799 2.06093 C 2.65762 3.92401 -1.49786 H 0.837 2.98827 -2.12083 C 3.51449 4.20383 -0.43545 H 3.84865 3.98948 1.67707 H 2.91369 4.24738 -2.50019 H 4.43542 4.74819 -0.60948 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= 199 maximum allowed number of steps= 378. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841092 -0.072103 0.186200 2 8 0 3.891551 -0.965836 -0.121460 3 6 0 1.586925 -0.950486 0.266572 4 8 0 2.085075 -2.267767 0.155313 5 6 0 -0.475000 -1.886143 -0.783621 6 8 0 -1.747895 -1.467117 -1.211534 7 6 0 -0.722501 -2.336489 0.665443 8 8 0 -2.114987 -2.586258 0.718134 9 6 0 -0.390147 -1.198975 1.621488 10 8 0 0.958943 -0.739082 1.503454 11 6 0 3.841897 -2.428592 1.814983 12 6 0 4.120815 -3.293354 -0.553551 13 6 0 3.502319 -2.243472 0.340734 14 6 0 -2.671477 -2.339286 -0.577813 15 6 0 -2.803681 -3.652821 -1.340851 16 6 0 -3.988054 -1.620490 -0.415384 17 1 0 2.769956 0.668379 -0.607295 18 1 0 2.993775 0.424642 1.148542 19 1 0 -0.108954 -2.721124 -1.389805 20 1 0 -0.161485 -3.239267 0.908465 21 1 0 -1.082309 -0.381419 1.395541 22 1 0 -0.531393 -1.497818 2.659835 23 1 0 3.481635 -3.399619 2.160078 24 1 0 3.369450 -1.651817 2.418504 25 1 0 4.923675 -2.381966 1.955114 26 1 0 3.787654 -4.288206 -0.253364 27 1 0 5.208876 -3.251093 -0.478681 28 1 0 3.821724 -3.106998 -1.585735 29 1 0 -3.204680 -3.465183 -2.338983 30 1 0 -3.483597 -4.319390 -0.807286 31 1 0 -1.839230 -4.155182 -1.436985 32 1 0 -4.396398 -1.353748 -1.391700 33 1 0 -3.833026 -0.716185 0.169006 34 1 0 -4.702678 -2.264984 0.099677 35 8 0 0.192817 0.556441 -1.132423 36 6 0 -0.083562 2.034451 0.293962 37 6 0 -1.267336 2.181479 -0.381336 38 6 0 0.599914 -0.796009 -0.906389 39 8 0 1.141049 -0.662665 -2.112348 40 1 0 -0.090729 1.548932 1.264224 41 1 0 -1.235259 2.674787 -1.348175 42 6 0 -2.601164 1.865876 0.101664 43 6 0 -3.674492 1.967716 -0.794387 44 6 0 -2.874314 1.587223 1.449852 45 6 0 -4.979659 1.787554 -0.362597 46 1 0 -3.475683 2.195182 -1.835951 47 6 0 -4.179130 1.404170 1.878172 48 1 0 -2.071508 1.552766 2.176624 49 6 0 -5.234859 1.505853 0.974967 50 1 0 -5.797853 1.869468 -1.067938 51 1 0 -4.376855 1.197059 2.923025 52 1 0 -6.254288 1.370726 1.316729 53 6 0 1.144318 2.788289 0.003576 54 6 0 2.009967 3.071520 1.062085 55 6 0 1.479873 3.225713 -1.281850 56 6 0 3.186149 3.778697 0.845714 57 1 0 1.761949 2.727993 2.060930 58 6 0 2.657621 3.924010 -1.497860 59 1 0 0.837001 2.988275 -2.120827 60 6 0 3.514495 4.203834 -0.435449 61 1 0 3.848649 3.989484 1.677065 62 1 0 2.913691 4.247383 -2.500189 63 1 0 4.435417 4.748192 -0.609478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741926 0.1248412 0.0858816 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3793.3833002270 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3793.3190954106 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. 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= 774 RedAO= T EigKep= 1.68D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45723648. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3903. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3637 345. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3903. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3431 1524. Error on total polarization charges = 0.01473 SCF Done: E(RwB97XD) = -1535.14597706 A.U. after 18 cycles NFock= 18 Conv=0.45D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 NBasis= 774 NAE= 121 NBE= 121 NFC= 0 NFV= 0 NROrb= 774 NOA= 121 NOB= 121 NVA= 653 NVB= 653 **** Warning!!: The largest alpha MO coefficient is 0.13501658D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 64 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 187 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 9.03D-02 9.81D-02. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 7.86D-03 1.62D-02. 186 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 2.71D-04 2.97D-03. 186 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 3.32D-06 2.19D-04. 186 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 3.41D-08 1.80D-05. 186 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 2.26D-10 1.67D-06. 176 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 1.46D-12 1.33D-07. 66 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 9.02D-15 8.61D-09. 14 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 1.27D-15 2.80D-09. 3 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 6.14D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 1376 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31636 -19.27125 -19.26487 -19.26425 -19.25846 Alpha occ. eigenvalues -- -19.25822 -19.25747 -10.39982 -10.39953 -10.39572 Alpha occ. eigenvalues -- -10.39445 -10.34523 -10.34398 -10.33859 -10.33794 Alpha occ. eigenvalues -- -10.33456 -10.33333 -10.31886 -10.31116 -10.30774 Alpha occ. eigenvalues -- -10.30588 -10.30411 -10.30161 -10.30038 -10.29787 Alpha occ. eigenvalues -- -10.29722 -10.29598 -10.29542 -10.29498 -10.27452 Alpha occ. eigenvalues -- -10.27325 -10.27239 -10.27035 -1.22722 -1.21099 Alpha occ. eigenvalues -- -1.19620 -1.16154 -1.11081 -1.10590 -1.02751 Alpha occ. eigenvalues -- -0.98703 -0.97669 -0.92643 -0.92369 -0.91259 Alpha occ. eigenvalues -- -0.87996 -0.86594 -0.85881 -0.85043 -0.84135 Alpha occ. eigenvalues -- -0.83013 -0.80439 -0.80174 -0.79119 -0.75369 Alpha occ. eigenvalues -- -0.74340 -0.73488 -0.72032 -0.71605 -0.69923 Alpha occ. eigenvalues -- -0.69332 -0.68133 -0.66600 -0.65491 -0.63327 Alpha occ. eigenvalues -- -0.62859 -0.62234 -0.62057 -0.60251 -0.59307 Alpha occ. eigenvalues -- -0.58311 -0.57768 -0.57494 -0.57100 -0.56277 Alpha occ. eigenvalues -- -0.55732 -0.55231 -0.54583 -0.54072 -0.53407 Alpha occ. eigenvalues -- -0.52826 -0.52704 -0.52321 -0.52196 -0.51706 Alpha occ. eigenvalues -- -0.51545 -0.51145 -0.50558 -0.49099 -0.48835 Alpha occ. eigenvalues -- -0.48499 -0.47987 -0.47796 -0.47577 -0.47456 Alpha occ. eigenvalues -- -0.46985 -0.46509 -0.46262 -0.45655 -0.45105 Alpha occ. eigenvalues -- -0.44950 -0.44284 -0.44259 -0.43894 -0.43861 Alpha occ. eigenvalues -- -0.43655 -0.43466 -0.43064 -0.42262 -0.40442 Alpha occ. eigenvalues -- -0.39228 -0.38417 -0.37663 -0.36411 -0.35466 Alpha occ. eigenvalues -- -0.35068 -0.34833 -0.34601 -0.34155 -0.33608 Alpha occ. eigenvalues -- -0.29369 Alpha virt. eigenvalues -- -0.06831 -0.00133 0.04407 0.05060 0.06599 Alpha virt. eigenvalues -- 0.10987 0.11316 0.11988 0.12328 0.12833 Alpha virt. eigenvalues -- 0.13125 0.14395 0.15033 0.15490 0.15848 Alpha virt. eigenvalues -- 0.16040 0.16756 0.16923 0.17128 0.17479 Alpha virt. eigenvalues -- 0.17865 0.18324 0.18697 0.18888 0.19256 Alpha virt. eigenvalues -- 0.19660 0.20173 0.20400 0.20650 0.21158 Alpha virt. eigenvalues -- 0.21409 0.21826 0.22330 0.22625 0.22830 Alpha virt. eigenvalues -- 0.23167 0.23549 0.23896 0.24238 0.25180 Alpha virt. eigenvalues -- 0.25468 0.25796 0.26178 0.26531 0.27156 Alpha virt. eigenvalues -- 0.27480 0.29229 0.29876 0.30156 0.30692 Alpha virt. eigenvalues -- 0.30847 0.31331 0.31771 0.32261 0.32409 Alpha virt. eigenvalues -- 0.32779 0.33455 0.34246 0.34376 0.34761 Alpha virt. eigenvalues -- 0.34996 0.35936 0.36031 0.36473 0.36879 Alpha virt. eigenvalues -- 0.37465 0.37575 0.37855 0.38767 0.38995 Alpha virt. eigenvalues -- 0.39441 0.39669 0.40394 0.41427 0.41734 Alpha virt. eigenvalues -- 0.42305 0.43397 0.44016 0.45591 0.45768 Alpha virt. eigenvalues -- 0.46034 0.47570 0.47751 0.47861 0.47993 Alpha virt. eigenvalues -- 0.48133 0.48292 0.48683 0.49162 0.49369 Alpha virt. eigenvalues -- 0.49683 0.50205 0.50551 0.51066 0.51407 Alpha virt. eigenvalues -- 0.51528 0.52114 0.52308 0.52878 0.53535 Alpha virt. eigenvalues -- 0.53944 0.54330 0.54542 0.54953 0.55239 Alpha virt. eigenvalues -- 0.56003 0.57436 0.57859 0.57895 0.58166 Alpha virt. eigenvalues -- 0.58580 0.58935 0.59163 0.59489 0.59791 Alpha virt. eigenvalues -- 0.60382 0.60750 0.61065 0.61700 0.62068 Alpha virt. eigenvalues -- 0.62702 0.63099 0.63357 0.64089 0.64630 Alpha virt. eigenvalues -- 0.64918 0.65034 0.65719 0.66040 0.66262 Alpha virt. eigenvalues -- 0.66764 0.66999 0.67353 0.67700 0.67816 Alpha virt. eigenvalues -- 0.67978 0.68250 0.68456 0.68659 0.68887 Alpha virt. eigenvalues -- 0.69074 0.69303 0.69909 0.70079 0.70329 Alpha virt. eigenvalues -- 0.70795 0.71158 0.71858 0.72369 0.72661 Alpha virt. eigenvalues -- 0.72932 0.73172 0.73924 0.74386 0.74935 Alpha virt. eigenvalues -- 0.75690 0.76080 0.76454 0.76858 0.77225 Alpha virt. eigenvalues -- 0.78270 0.78574 0.79152 0.79657 0.80362 Alpha virt. eigenvalues -- 0.80554 0.80783 0.81432 0.81809 0.82343 Alpha virt. eigenvalues -- 0.82464 0.83344 0.84518 0.85230 0.86323 Alpha virt. eigenvalues -- 0.86492 0.87554 0.88864 0.89030 0.89537 Alpha virt. eigenvalues -- 0.90303 0.91129 0.91571 0.92168 0.92986 Alpha virt. eigenvalues -- 0.93439 0.93758 0.94427 0.94991 0.96095 Alpha virt. eigenvalues -- 0.96883 0.97199 0.97913 0.98305 0.99446 Alpha virt. eigenvalues -- 0.99855 1.00207 1.00337 1.01225 1.01964 Alpha virt. eigenvalues -- 1.03084 1.03953 1.05090 1.05276 1.06087 Alpha virt. eigenvalues -- 1.06790 1.07403 1.07760 1.09584 1.09978 Alpha virt. eigenvalues -- 1.10941 1.11399 1.11788 1.12119 1.13775 Alpha virt. eigenvalues -- 1.14569 1.15593 1.15735 1.16596 1.17063 Alpha virt. eigenvalues -- 1.17719 1.18638 1.18899 1.19759 1.19945 Alpha virt. eigenvalues -- 1.21190 1.21402 1.21721 1.23049 1.23725 Alpha virt. eigenvalues -- 1.24225 1.25001 1.25276 1.26548 1.28413 Alpha virt. eigenvalues -- 1.30228 1.30488 1.31326 1.31908 1.32511 Alpha virt. eigenvalues -- 1.33340 1.34303 1.34788 1.35004 1.35676 Alpha virt. eigenvalues -- 1.37068 1.38416 1.39235 1.40849 1.41721 Alpha virt. eigenvalues -- 1.42591 1.43283 1.44821 1.45239 1.46080 Alpha virt. eigenvalues -- 1.46620 1.48387 1.49004 1.50041 1.50414 Alpha virt. eigenvalues -- 1.50844 1.51308 1.52076 1.52147 1.53061 Alpha virt. eigenvalues -- 1.53548 1.53761 1.53972 1.54632 1.54798 Alpha virt. eigenvalues -- 1.55293 1.55619 1.56178 1.56901 1.57226 Alpha virt. eigenvalues -- 1.57588 1.58101 1.58475 1.58950 1.59403 Alpha virt. eigenvalues -- 1.60022 1.60920 1.61767 1.62242 1.62523 Alpha virt. eigenvalues -- 1.62812 1.63223 1.63504 1.63795 1.64387 Alpha virt. eigenvalues -- 1.64759 1.65482 1.65875 1.66048 1.66570 Alpha virt. eigenvalues -- 1.67419 1.68091 1.68188 1.68358 1.68836 Alpha virt. eigenvalues -- 1.69561 1.70120 1.70672 1.71040 1.71262 Alpha virt. eigenvalues -- 1.71929 1.72661 1.72875 1.73870 1.74701 Alpha virt. eigenvalues -- 1.75481 1.75940 1.76440 1.76691 1.77056 Alpha virt. eigenvalues -- 1.77883 1.78697 1.79408 1.79521 1.80973 Alpha virt. eigenvalues -- 1.81257 1.81916 1.82033 1.82580 1.82837 Alpha virt. eigenvalues -- 1.83478 1.84205 1.84534 1.85563 1.85839 Alpha virt. eigenvalues -- 1.86352 1.86504 1.86823 1.87828 1.88408 Alpha virt. eigenvalues -- 1.88831 1.89385 1.90227 1.90736 1.91145 Alpha virt. eigenvalues -- 1.92382 1.92916 1.94323 1.94622 1.95122 Alpha virt. eigenvalues -- 1.95724 1.95761 1.96799 1.97092 1.97458 Alpha virt. eigenvalues -- 1.97632 1.98567 1.98708 1.98948 1.99395 Alpha virt. eigenvalues -- 1.99601 2.00528 2.00789 2.00984 2.01665 Alpha virt. eigenvalues -- 2.01802 2.02246 2.02736 2.03089 2.03506 Alpha virt. eigenvalues -- 2.04620 2.04806 2.05452 2.05790 2.06958 Alpha virt. eigenvalues -- 2.07503 2.08145 2.08886 2.10244 2.10618 Alpha virt. eigenvalues -- 2.11753 2.13402 2.15042 2.15968 2.16134 Alpha virt. eigenvalues -- 2.16578 2.17907 2.18044 2.19383 2.19419 Alpha virt. eigenvalues -- 2.21824 2.22835 2.23560 2.24170 2.25217 Alpha virt. eigenvalues -- 2.26025 2.26870 2.27302 2.28082 2.29002 Alpha virt. eigenvalues -- 2.30441 2.32256 2.33366 2.33884 2.35129 Alpha virt. eigenvalues -- 2.35471 2.36641 2.36825 2.38205 2.39195 Alpha virt. eigenvalues -- 2.39588 2.40060 2.41308 2.41448 2.41846 Alpha virt. eigenvalues -- 2.42316 2.42584 2.43489 2.43691 2.44024 Alpha virt. eigenvalues -- 2.44844 2.45321 2.46544 2.48137 2.48549 Alpha virt. eigenvalues -- 2.49092 2.49842 2.50550 2.51607 2.51864 Alpha virt. eigenvalues -- 2.53224 2.53751 2.54912 2.55797 2.56706 Alpha virt. eigenvalues -- 2.58102 2.59410 2.60666 2.61076 2.61354 Alpha virt. eigenvalues -- 2.61840 2.61959 2.62486 2.63905 2.64685 Alpha virt. eigenvalues -- 2.64856 2.65300 2.66401 2.67304 2.67780 Alpha virt. eigenvalues -- 2.68461 2.69335 2.69689 2.69828 2.70573 Alpha virt. eigenvalues -- 2.70751 2.71956 2.72168 2.72619 2.73145 Alpha virt. eigenvalues -- 2.74032 2.74169 2.74254 2.74803 2.75243 Alpha virt. eigenvalues -- 2.76666 2.76999 2.77564 2.77819 2.78913 Alpha virt. eigenvalues -- 2.79525 2.81208 2.81605 2.82145 2.83142 Alpha virt. eigenvalues -- 2.83325 2.84804 2.85502 2.85969 2.86741 Alpha virt. eigenvalues -- 2.87606 2.88040 2.88916 2.89443 2.90370 Alpha virt. eigenvalues -- 2.91525 2.92009 2.92472 2.93174 2.93896 Alpha virt. eigenvalues -- 2.93990 2.96127 2.96250 2.97226 2.97253 Alpha virt. eigenvalues -- 2.97636 2.98118 2.99488 2.99843 2.99997 Alpha virt. eigenvalues -- 3.00203 3.00711 3.02316 3.02540 3.03310 Alpha virt. eigenvalues -- 3.04742 3.06060 3.07650 3.08479 3.08800 Alpha virt. eigenvalues -- 3.09574 3.10029 3.11102 3.12539 3.14993 Alpha virt. eigenvalues -- 3.16106 3.16449 3.17046 3.17369 3.18769 Alpha virt. eigenvalues -- 3.19593 3.20041 3.20594 3.22020 3.23461 Alpha virt. eigenvalues -- 3.24733 3.24752 3.26559 3.27617 3.28229 Alpha virt. eigenvalues -- 3.28558 3.29689 3.30646 3.31129 3.32371 Alpha virt. eigenvalues -- 3.33673 3.36962 3.38327 3.39155 3.39728 Alpha virt. eigenvalues -- 3.41057 3.42651 3.43734 3.44504 3.44747 Alpha virt. eigenvalues -- 3.46123 3.47220 3.47598 3.48427 3.50008 Alpha virt. eigenvalues -- 3.54320 3.56078 3.58561 3.59663 3.60685 Alpha virt. eigenvalues -- 3.61344 3.62312 3.63727 3.64564 3.70893 Alpha virt. eigenvalues -- 3.72660 3.75872 3.77335 3.79140 3.87337 Alpha virt. eigenvalues -- 3.87981 3.88149 3.89576 3.90364 3.92009 Alpha virt. eigenvalues -- 3.92791 3.93090 3.95258 3.95786 3.98648 Alpha virt. eigenvalues -- 4.00771 4.03079 4.05033 4.06977 4.08507 Alpha virt. eigenvalues -- 4.09254 4.11623 4.12309 4.13035 4.14546 Alpha virt. eigenvalues -- 4.18557 4.20353 4.21712 4.22313 4.23558 Alpha virt. eigenvalues -- 4.24559 4.25847 4.26582 4.29056 4.30588 Alpha virt. eigenvalues -- 4.34791 4.38235 4.40363 4.42959 4.43698 Alpha virt. eigenvalues -- 4.47792 4.61746 4.92643 4.93797 5.04010 Alpha virt. eigenvalues -- 5.07126 5.14514 5.14753 5.17580 5.20790 Alpha virt. eigenvalues -- 5.21034 5.22995 5.25768 5.32406 5.40336 Alpha virt. eigenvalues -- 5.41974 5.45434 5.50772 5.53537 5.65554 Alpha virt. eigenvalues -- 5.66956 5.79188 5.88603 5.93269 5.98791 Alpha virt. eigenvalues -- 23.63881 23.73509 23.77307 23.80431 23.83014 Alpha virt. eigenvalues -- 23.85815 23.92624 23.97936 24.00016 24.00666 Alpha virt. eigenvalues -- 24.01319 24.04521 24.05136 24.06173 24.06572 Alpha virt. eigenvalues -- 24.06845 24.07894 24.08345 24.10273 24.18418 Alpha virt. eigenvalues -- 24.19560 24.23255 24.23692 24.24897 24.31968 Alpha virt. eigenvalues -- 24.32790 49.99084 50.07002 50.08059 50.09493 Alpha virt. eigenvalues -- 50.10877 50.12212 50.17340 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.039088 2 O -0.377222 3 C 0.112376 4 O -0.376043 5 C 0.035771 6 O -0.366066 7 C -0.002340 8 O -0.392472 9 C 0.041521 10 O -0.389072 11 C -0.238776 12 C -0.269216 13 C 0.126862 14 C 0.119574 15 C -0.240450 16 C -0.253813 17 H 0.151144 18 H 0.142881 19 H 0.159129 20 H 0.157456 21 H 0.109335 22 H 0.147278 23 H 0.130379 24 H 0.122994 25 H 0.128957 26 H 0.133312 27 H 0.133392 28 H 0.124328 29 H 0.130450 30 H 0.131142 31 H 0.122829 32 H 0.130420 33 H 0.130312 34 H 0.129319 35 O -0.298257 36 C -0.210099 37 C 0.082393 38 C 0.342580 39 O -0.382655 40 H 0.160030 41 H 0.162108 42 C -0.051813 43 C -0.096972 44 C -0.131231 45 C -0.112966 46 H 0.134059 47 C -0.120053 48 H 0.149224 49 C -0.106787 50 H 0.137200 51 H 0.137614 52 H 0.139060 53 C 0.000223 54 C -0.117560 55 C -0.115883 56 C -0.112683 57 H 0.133154 58 C -0.118033 59 H 0.130146 60 C -0.116470 61 H 0.132902 62 H 0.132735 63 H 0.133254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333112 2 O -0.377222 3 C 0.112376 4 O -0.376043 5 C 0.194900 6 O -0.366066 7 C 0.155115 8 O -0.392472 9 C 0.298135 10 O -0.389072 11 C 0.143555 12 C 0.121817 13 C 0.126862 14 C 0.119574 15 C 0.143970 16 C 0.136239 35 O -0.298257 36 C -0.050069 37 C 0.244501 38 C 0.342580 39 O -0.382655 42 C -0.051813 43 C 0.037087 44 C 0.017993 45 C 0.024234 47 C 0.017561 49 C 0.032273 53 C 0.000223 54 C 0.015594 55 C 0.014264 56 C 0.020219 58 C 0.014702 60 C 0.016784 APT charges: 1 1 C -0.541594 2 O -0.037416 3 C 0.193607 4 O -0.222132 5 C -0.458213 6 O -0.201990 7 C -0.377221 8 O -0.152938 9 C -0.585910 10 O -0.241025 11 C -1.266245 12 C -1.403428 13 C -0.146532 14 C -0.068852 15 C -1.483344 16 C -1.152607 17 H 0.228610 18 H 0.374942 19 H 0.563326 20 H 0.584212 21 H 0.132125 22 H 0.636107 23 H 0.515680 24 H -0.046760 25 H 0.883673 26 H 0.547150 27 H 0.905249 28 H 0.114227 29 H 0.536407 30 H 0.799259 31 H 0.222223 32 H 0.515591 33 H -0.014383 34 H 0.807841 35 O -0.167935 36 C -0.224730 37 C -0.429233 38 C -0.181134 39 O -0.087759 40 H 0.184759 41 H 0.534963 42 C -0.287412 43 C -0.562975 44 C -0.522244 45 C -0.659853 46 H 0.408226 47 C -0.499863 48 H 0.100946 49 C -0.790057 50 H 1.040293 51 H 0.721488 52 H 1.204628 53 C -0.392488 54 C -0.481561 55 C -0.483515 56 C -0.624688 57 H 0.228539 58 C -0.572763 59 H 0.212665 60 C -0.779308 61 H 0.886075 62 H 0.857406 63 H 1.207893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061957 2 O -0.037416 3 C 0.193607 4 O -0.222132 5 C 0.105113 6 O -0.201990 7 C 0.206991 8 O -0.152938 9 C 0.182322 10 O -0.241025 11 C 0.086349 12 C 0.163199 13 C -0.146532 14 C -0.068852 15 C 0.074545 16 C 0.156442 35 O -0.167935 36 C -0.039972 37 C 0.105730 38 C -0.181134 39 O -0.087759 42 C -0.287412 43 C -0.154749 44 C -0.421298 45 C 0.380440 47 C 0.221625 49 C 0.414571 53 C -0.392488 54 C -0.253022 55 C -0.270850 56 C 0.261387 58 C 0.284643 60 C 0.428584 Electronic spatial extent (au): = 13051.1272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4770 Y= 2.3871 Z= 4.1667 Tot= 6.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.3372 YY= -179.5392 ZZ= -189.6154 XY= -0.1680 XZ= 7.8482 YZ= -3.0470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4934 YY= -0.7086 ZZ= -10.7848 XY= -0.1680 XZ= 7.8482 YZ= -3.0470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.3351 YYY= -83.0123 ZZZ= 23.3238 XYY= 60.3844 XXY= 20.7533 XXZ= 16.3681 XZZ= -15.1331 YZZ= 17.3573 YYZ= -31.8194 XYZ= -11.6690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8543.5627 YYYY= -6530.5533 ZZZZ= -1557.3249 XXXY= -48.3883 XXXZ= 64.1338 YYYX= 124.9320 YYYZ= -68.7948 ZZZX= -14.4718 ZZZY= -39.4901 XXYY= -2377.0492 XXZZ= -1722.1977 YYZZ= -1263.4072 XXYZ= -22.8843 YYXZ= 57.9427 ZZXY= 11.7379 N-N= 3.793319095411D+03 E-N=-1.117417015211D+04 KE= 1.529550524808D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 431.881 -16.175 329.100 -32.735 24.431 369.622 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003120 -0.000005697 0.000005928 2 8 -0.000016014 0.000000831 0.000009512 3 6 0.000023490 -0.000048680 -0.000007620 4 8 -0.000031079 0.000025039 -0.000007402 5 6 -0.000000404 0.000010351 -0.000005094 6 8 0.000000990 -0.000000612 -0.000000412 7 6 -0.000004308 0.000002500 0.000000736 8 8 0.000006581 0.000001183 0.000002931 9 6 -0.000007487 -0.000011622 0.000001341 10 8 -0.000001476 0.000019551 0.000002025 11 6 -0.000000612 -0.000006500 0.000002932 12 6 -0.000005687 0.000004644 -0.000002271 13 6 0.000028590 0.000008538 -0.000004047 14 6 0.000002922 0.000000031 -0.000005990 15 6 0.000001813 0.000002467 -0.000001983 16 6 -0.000001075 0.000001379 -0.000002689 17 1 -0.000004477 0.000005605 -0.000002383 18 1 0.000014986 0.000001686 0.000002053 19 1 -0.000001681 -0.000003716 -0.000000221 20 1 0.000001018 -0.000001044 -0.000001919 21 1 0.000004638 -0.000004017 0.000001821 22 1 -0.000000320 -0.000005475 -0.000000635 23 1 0.000001440 0.000000124 -0.000001278 24 1 -0.000001573 0.000001720 -0.000004149 25 1 0.000000580 -0.000000554 0.000000435 26 1 0.000000121 0.000002217 -0.000001004 27 1 0.000000239 0.000001061 -0.000001526 28 1 -0.000000067 0.000002296 -0.000001836 29 1 0.000000455 0.000001509 -0.000001999 30 1 0.000000259 0.000000276 -0.000002676 31 1 0.000000478 0.000000483 -0.000002379 32 1 -0.000001522 0.000000384 0.000000296 33 1 0.000000200 -0.000003227 -0.000002065 34 1 0.000002022 -0.000001630 0.000000023 35 8 0.001812028 -0.005539526 -0.005413929 36 6 -0.000743653 0.004024738 0.003871910 37 6 0.000808953 -0.000921390 -0.000419512 38 6 -0.000008025 0.000006896 -0.000010948 39 8 -0.001880814 0.002423299 0.001952892 40 1 -0.000003253 0.000001883 0.000005098 41 1 0.000000183 -0.000004414 -0.000001069 42 6 0.000009426 0.000005989 0.000003950 43 6 -0.000000241 0.000004334 0.000001176 44 6 -0.000005401 -0.000002596 0.000002334 45 6 -0.000001330 0.000000374 0.000000968 46 1 -0.000000576 -0.000000549 0.000000902 47 6 0.000004955 -0.000000664 0.000002495 48 1 -0.000001079 0.000000207 0.000001085 49 6 -0.000002167 -0.000001358 -0.000002032 50 1 -0.000000332 0.000000409 0.000001485 51 1 -0.000000541 -0.000002600 0.000000213 52 1 -0.000000163 -0.000001061 0.000000904 53 6 -0.000009993 0.000002201 0.000014478 54 6 -0.000001192 -0.000013046 -0.000009657 55 6 0.000004081 -0.000005047 0.000013286 56 6 -0.000002420 -0.000002240 0.000000502 57 1 0.000005365 0.000009133 0.000009344 58 6 0.000000150 -0.000000608 0.000004526 59 1 -0.000002295 0.000006412 -0.000006566 60 6 -0.000001417 0.000004631 0.000001704 61 1 0.000000727 -0.000000540 0.000007857 62 1 -0.000001239 0.000002447 -0.000003219 63 1 0.000004102 0.000001583 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539526 RMS 0.000762674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13650 0.00006 0.00025 0.00039 0.00042 Eigenvalues --- 0.00058 0.00080 0.00083 0.00114 0.00123 Eigenvalues --- 0.00141 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00271 0.00283 0.00332 0.00376 0.00465 Eigenvalues --- 0.00568 0.00703 0.00782 0.00856 0.00943 Eigenvalues --- 0.01073 0.01180 0.01445 0.01493 0.01509 Eigenvalues --- 0.01620 0.01725 0.01761 0.02234 0.02387 Eigenvalues --- 0.02494 0.02596 0.02790 0.03014 0.03093 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03747 Eigenvalues --- 0.04093 0.04699 0.04785 0.05051 0.05074 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05547 Eigenvalues --- 0.05617 0.05804 0.05934 0.05988 0.06152 Eigenvalues --- 0.06285 0.06394 0.06476 0.06836 0.07033 Eigenvalues --- 0.07357 0.07464 0.07585 0.07736 0.08300 Eigenvalues --- 0.08492 0.08750 0.08847 0.09359 0.09647 Eigenvalues --- 0.09794 0.09962 0.10170 0.10306 0.10340 Eigenvalues --- 0.10540 0.10583 0.10766 0.11280 0.11590 Eigenvalues --- 0.11670 0.12305 0.12470 0.12800 0.13226 Eigenvalues --- 0.13512 0.13870 0.14942 0.15609 0.16465 Eigenvalues --- 0.16630 0.17096 0.17706 0.17953 0.18343 Eigenvalues --- 0.18449 0.18592 0.20072 0.20522 0.20657 Eigenvalues --- 0.20674 0.20956 0.21854 0.22054 0.22408 Eigenvalues --- 0.22586 0.23900 0.24704 0.25283 0.25542 Eigenvalues --- 0.26458 0.28115 0.30438 0.30504 0.30738 Eigenvalues --- 0.34222 0.36511 0.37133 0.38679 0.40365 Eigenvalues --- 0.42946 0.43179 0.44562 0.45469 0.45660 Eigenvalues --- 0.46141 0.51516 0.54391 0.55180 0.56211 Eigenvalues --- 0.56778 0.58820 0.60847 0.61768 0.64255 Eigenvalues --- 0.64432 0.66889 0.68346 0.68640 0.70846 Eigenvalues --- 0.70998 0.74375 0.74570 0.76401 0.78145 Eigenvalues --- 0.78568 0.79373 0.79737 0.80211 0.80576 Eigenvalues --- 0.82834 0.83648 0.84016 0.84690 0.85257 Eigenvalues --- 0.85828 0.86105 0.86490 0.88182 0.89405 Eigenvalues --- 0.89937 0.90507 0.91949 0.93905 0.94617 Eigenvalues --- 0.98042 1.01779 1.02026 1.02421 1.10743 Eigenvalues --- 1.10947 1.13324 1.13743 1.24761 1.30120 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55047 0.49884 -0.33155 -0.30440 -0.30068 Z38 X36 Z36 X39 Y37 1 -0.17855 0.16133 -0.16107 0.11931 -0.11815 RFO step: Lambda0=6.163993648D-04 Lambda=-5.16937164D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 TrRot= -0.000440 0.000032 -0.000303 1.616603 -0.000316 -1.616606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.36889 0.00000 0.00000 -0.01316 -0.01359 5.35529 Y1 -0.13626 -0.00001 0.00000 0.01036 0.01027 -0.12598 Z1 0.35187 0.00001 0.00000 -0.02425 -0.02467 0.32720 X2 7.35397 -0.00002 0.00000 -0.01061 -0.01106 7.34291 Y2 -1.82516 0.00000 0.00000 0.00932 0.00941 -1.81575 Z2 -0.22953 0.00001 0.00000 -0.01442 -0.01540 -0.24492 X3 2.99885 0.00002 0.00000 -0.01288 -0.01332 2.98553 Y3 -1.79616 -0.00005 0.00000 0.01108 0.01095 -1.78520 Z3 0.50375 -0.00001 0.00000 -0.01847 -0.01938 0.48437 X4 3.94022 -0.00003 0.00000 -0.01125 -0.01170 3.92852 Y4 -4.28546 0.00003 0.00000 0.01041 0.01034 -4.27512 Z4 0.29350 -0.00001 0.00000 -0.01422 -0.01593 0.27756 X5 -0.89762 0.00000 0.00000 -0.01808 -0.01856 -0.91618 Y5 -3.56429 0.00001 0.00000 0.00706 0.00756 -3.55673 Z5 -1.48083 -0.00001 0.00000 -0.00161 -0.00302 -1.48385 X6 -3.30304 0.00000 0.00000 -0.02493 -0.02541 -3.32845 Y6 -2.77245 0.00000 0.00000 0.00293 0.00369 -2.76876 Z6 -2.28947 0.00000 0.00000 0.01177 0.01064 -2.27883 X7 -1.36533 0.00000 0.00000 -0.00361 -0.00404 -1.36937 Y7 -4.41532 0.00000 0.00000 0.00455 0.00418 -4.41114 Z7 1.25751 0.00000 0.00000 -0.00064 -0.00232 1.25518 X8 -3.99675 0.00001 0.00000 -0.00221 -0.00265 -3.99939 Y8 -4.88732 0.00000 0.00000 -0.00473 -0.00512 -4.89244 Z8 1.35708 0.00000 0.00000 0.01101 0.00922 1.36630 X9 -0.73727 -0.00001 0.00000 -0.00150 -0.00190 -0.73917 Y9 -2.26573 -0.00001 0.00000 0.00553 0.00460 -2.26113 Z9 3.06417 0.00000 0.00000 -0.00305 -0.00405 3.06012 X10 1.81214 0.00000 0.00000 -0.00532 -0.00573 1.80641 Y10 -1.39666 0.00002 0.00000 0.01218 0.01131 -1.38535 Z10 2.84112 0.00000 0.00000 -0.01355 -0.01431 2.82680 X11 7.26013 0.00000 0.00000 -0.01360 -0.01400 7.24613 Y11 -4.58937 -0.00001 0.00000 0.01492 0.01385 -4.57552 Z11 3.42982 0.00000 0.00000 -0.01059 -0.01244 3.41738 X12 7.78721 -0.00001 0.00000 -0.01071 -0.01118 7.77603 Y12 -6.22354 0.00000 0.00000 0.00801 0.00836 -6.21518 Z12 -1.04606 0.00000 0.00000 -0.00733 -0.00970 -1.05576 X13 6.61842 0.00003 0.00000 -0.01276 -0.01320 6.60522 Y13 -4.23955 0.00001 0.00000 0.01085 0.01067 -4.22888 Z13 0.64389 0.00000 0.00000 -0.01166 -0.01339 0.63050 X14 -5.04836 0.00000 0.00000 -0.01320 -0.01367 -5.06203 Y14 -4.42061 0.00000 0.00000 -0.00514 -0.00476 -4.42537 Z14 -1.09191 -0.00001 0.00000 0.01546 0.01383 -1.07808 X15 -5.29819 0.00000 0.00000 -0.00973 -0.01023 -5.30842 Y15 -6.90283 0.00000 0.00000 -0.00431 -0.00346 -6.90629 Z15 -2.53384 0.00000 0.00000 0.01267 0.01027 -2.52357 X16 -7.53633 0.00000 0.00000 -0.01798 -0.01844 -7.55477 Y16 -3.06228 0.00000 0.00000 -0.01639 -0.01610 -3.07838 Z16 -0.78496 0.00000 0.00000 0.02685 0.02568 -0.75928 X17 5.23446 0.00000 0.00000 -0.01366 -0.01411 5.22035 Y17 1.26305 0.00001 0.00000 0.00187 0.00226 1.26531 Z17 -1.14762 0.00000 0.00000 -0.03215 -0.03213 -1.17975 X18 5.65742 0.00001 0.00000 -0.01324 -0.01364 5.64377 Y18 0.80246 0.00000 0.00000 0.01921 0.01855 0.82100 Z18 2.17043 0.00000 0.00000 -0.02872 -0.02885 2.14158 X19 -0.20589 0.00000 0.00000 -0.02451 -0.02500 -0.23089 Y19 -5.14218 0.00000 0.00000 0.00738 0.00824 -5.13393 Z19 -2.62635 0.00000 0.00000 -0.00570 -0.00762 -2.63397 X20 -0.30516 0.00000 0.00000 0.00324 0.00281 -0.30235 Y20 -6.12133 0.00000 0.00000 0.00748 0.00697 -6.11435 Z20 1.71675 0.00000 0.00000 -0.00563 -0.00786 1.70889 X21 -2.04527 0.00000 0.00000 -0.00747 -0.00788 -2.05314 Y21 -0.72078 0.00000 0.00000 0.00127 0.00047 -0.72030 Z21 2.63719 0.00000 0.00000 0.00148 0.00098 2.63817 X22 -1.00419 0.00000 0.00000 0.00728 0.00690 -0.99728 Y22 -2.83046 -0.00001 0.00000 0.00512 0.00357 -2.82689 Z22 5.02636 0.00000 0.00000 -0.00176 -0.00295 5.02341 X23 6.57934 0.00000 0.00000 -0.01427 -0.01467 6.56467 Y23 -6.42435 0.00000 0.00000 0.01611 0.01484 -6.40951 Z23 4.08196 0.00000 0.00000 -0.00771 -0.01013 4.07182 X24 6.36734 0.00000 0.00000 -0.01362 -0.01400 6.35333 Y24 -3.12148 0.00000 0.00000 0.01713 0.01571 -3.10577 Z24 4.57031 0.00000 0.00000 -0.01350 -0.01488 4.55543 X25 9.30440 0.00000 0.00000 -0.01361 -0.01401 9.29039 Y25 -4.50126 0.00000 0.00000 0.01456 0.01340 -4.48786 Z25 3.69463 0.00000 0.00000 -0.00980 -0.01165 3.68298 X26 7.15763 0.00000 0.00000 -0.01005 -0.01051 7.14711 Y26 -8.10354 0.00000 0.00000 0.00866 0.00883 -8.09471 Z26 -0.47879 0.00000 0.00000 -0.00428 -0.00725 -0.48604 X27 9.84335 0.00000 0.00000 -0.01075 -0.01121 9.83213 Y27 -6.14368 0.00000 0.00000 0.00906 0.00936 -6.13432 Z27 -0.90458 0.00000 0.00000 -0.00664 -0.00903 -0.91360 X28 7.22201 0.00000 0.00000 -0.01018 -0.01068 7.21133 Y28 -5.87137 0.00000 0.00000 0.00433 0.00529 -5.86609 Z28 -2.99661 0.00000 0.00000 -0.00815 -0.01041 -3.00701 X29 -6.05597 0.00000 0.00000 -0.01721 -0.01773 -6.07370 Y29 -6.54825 0.00000 0.00000 -0.00396 -0.00252 -6.55076 Z29 -4.42004 0.00000 0.00000 0.01566 0.01338 -4.40666 X30 -6.58304 0.00000 0.00000 -0.00214 -0.00262 -6.58567 Y30 -8.16246 0.00000 0.00000 -0.01033 -0.00981 -8.17227 Z30 -1.52555 0.00000 0.00000 0.01483 0.01204 -1.51351 X31 -3.47564 0.00000 0.00000 -0.00717 -0.00767 -3.48331 Y31 -7.85216 0.00000 0.00000 0.00221 0.00310 -7.84905 Z31 -2.71551 0.00000 0.00000 0.00494 0.00221 -2.71330 X32 -8.30799 0.00000 0.00000 -0.02228 -0.02276 -8.33075 Y32 -2.55821 0.00000 0.00000 -0.00889 -0.00802 -2.56623 Z32 -2.62993 0.00000 0.00000 0.03067 0.02968 -2.60025 X33 -7.24337 0.00000 0.00000 -0.02242 -0.02286 -7.26623 Y33 -1.35339 0.00000 0.00000 -0.02151 -0.02158 -1.37497 Z33 0.31938 0.00000 0.00000 0.03569 0.03505 0.35443 X34 -8.88677 0.00000 0.00000 -0.01222 -0.01267 -8.89944 Y34 -4.28020 0.00000 0.00000 -0.02647 -0.02648 -4.30668 Z34 0.18836 0.00000 0.00000 0.02218 0.02065 0.20901 X35 0.36437 0.00181 0.00000 -0.03982 -0.04029 0.32408 Y35 1.05152 -0.00554 0.00000 0.02024 0.02095 1.07247 Z35 -2.13997 -0.00541 0.00000 0.01119 0.01122 -2.12875 X36 -0.15791 -0.00074 0.00000 0.02708 0.02666 -0.13125 Y36 3.84455 0.00402 0.00000 -0.00013 -0.00028 3.84427 Z36 0.55551 0.00387 0.00000 0.03155 0.03246 0.58797 X37 -2.39492 0.00081 0.00000 0.03421 0.03377 -2.36115 Y37 4.12240 -0.00092 0.00000 -0.07414 -0.07387 4.04853 Z37 -0.72062 -0.00042 0.00000 -0.01299 -0.01198 -0.73260 X38 1.13367 -0.00001 0.00000 -0.01635 -0.01682 1.11685 Y38 -1.50424 0.00001 0.00000 0.00766 0.00823 -1.49601 Z38 -1.71283 -0.00001 0.00000 -0.02090 -0.02170 -1.73452 X39 2.15627 -0.00188 0.00000 -0.02250 -0.02300 2.13327 Y39 -1.25226 0.00242 0.00000 -0.01902 -0.01773 -1.26998 Z39 -3.99176 0.00195 0.00000 -0.01497 -0.01571 -4.00747 X40 -0.17145 0.00000 0.00000 0.01728 0.01688 -0.15457 Y40 2.92706 0.00000 0.00000 0.02542 0.02468 2.95174 Z40 2.38904 0.00001 0.00000 0.04385 0.04448 2.43352 X41 -2.33430 0.00000 0.00000 0.04290 0.04243 -2.29187 Y41 5.05462 0.00000 0.00000 -0.10975 -0.10889 4.94572 Z41 -2.54768 0.00000 0.00000 -0.02958 -0.02829 -2.57597 X42 -4.91549 0.00001 0.00000 0.02997 0.02955 -4.88594 Y42 3.52599 0.00001 0.00000 -0.05189 -0.05190 3.47409 Z42 0.19212 0.00000 0.00000 -0.01368 -0.01282 0.17930 X43 -6.94378 0.00000 0.00000 0.03762 0.03716 -6.90662 Y43 3.71844 0.00000 0.00000 -0.05385 -0.05331 3.66513 Z43 -1.50117 0.00000 0.00000 -0.02339 -0.02244 -1.52361 X44 -5.43167 -0.00001 0.00000 0.01694 0.01655 -5.41512 Y44 2.99942 0.00000 0.00000 -0.01484 -0.01566 2.98376 Z44 2.73982 0.00000 0.00000 -0.00839 -0.00768 2.73215 X45 -9.41019 0.00000 0.00000 0.03173 0.03129 -9.37890 Y45 3.37799 0.00000 0.00000 -0.01821 -0.01792 3.36006 Z45 -0.68521 0.00000 0.00000 -0.02694 -0.02605 -0.71126 X46 -6.56809 0.00000 0.00000 0.04801 0.04753 -6.52056 Y46 4.14829 0.00000 0.00000 -0.08061 -0.07945 4.06884 Z46 -3.46944 0.00000 0.00000 -0.02711 -0.02604 -3.49548 X47 -7.89741 0.00000 0.00000 0.01133 0.01095 -7.88646 Y47 2.65350 0.00000 0.00000 0.01771 0.01665 2.67014 Z47 3.54923 0.00000 0.00000 -0.01281 -0.01216 3.53707 X48 -3.91458 0.00000 0.00000 0.01030 0.00993 -3.90465 Y48 2.93430 0.00000 0.00000 -0.01315 -0.01441 2.91989 Z48 4.11322 0.00000 0.00000 -0.00131 -0.00063 4.11259 X49 -9.89245 0.00000 0.00000 0.01902 0.01861 -9.87384 Y49 2.84565 0.00000 0.00000 0.01653 0.01601 2.86166 Z49 1.84242 0.00000 0.00000 -0.02211 -0.02137 1.82105 X50 -10.95635 0.00000 0.00000 0.03721 0.03675 -10.91960 Y50 3.53278 0.00000 0.00000 -0.01827 -0.01756 3.51522 Z50 -2.01811 0.00000 0.00000 -0.03316 -0.03220 -2.05031 X51 -8.27106 0.00000 0.00000 0.00098 0.00062 -8.27043 Y51 2.26211 0.00000 0.00000 0.04410 0.04241 2.30452 Z51 5.52372 0.00000 0.00000 -0.00963 -0.00909 5.51463 X52 -11.81889 0.00000 0.00000 0.01459 0.01420 -11.80469 Y52 2.59030 0.00000 0.00000 0.04206 0.04135 2.63164 Z52 2.48826 0.00000 0.00000 -0.02518 -0.02448 2.46377 X53 2.16245 -0.00001 0.00000 0.01510 0.01468 2.17712 Y53 5.26910 0.00000 0.00000 0.00980 0.00982 5.27892 Z53 0.00676 0.00001 0.00000 0.02850 0.02983 0.03659 X54 3.79829 0.00000 0.00000 0.01734 0.01694 3.81523 Y54 5.80433 -0.00001 0.00000 0.01273 0.01211 5.81645 Z54 2.00705 -0.00001 0.00000 0.02634 0.02782 2.03487 X55 2.79655 0.00000 0.00000 0.00754 0.00708 2.80364 Y55 6.09571 -0.00001 0.00000 0.01182 0.01260 6.10832 Z55 -2.42235 0.00001 0.00000 0.02636 0.02794 -2.39441 X56 6.02095 0.00000 0.00000 0.01303 0.01263 6.03358 Y56 7.14070 0.00000 0.00000 0.01781 0.01732 7.15802 Z56 1.59817 0.00000 0.00000 0.02207 0.02394 1.62211 X57 3.32960 0.00001 0.00000 0.02233 0.02196 3.35157 Y57 5.15516 0.00001 0.00000 0.01074 0.00952 5.16468 Z57 3.89459 0.00001 0.00000 0.02675 0.02803 3.92263 X58 5.02218 0.00000 0.00000 0.00432 0.00386 5.02604 Y58 7.41530 0.00000 0.00000 0.01474 0.01564 7.43095 Z58 -2.83055 0.00000 0.00000 0.02253 0.02450 -2.80605 X59 1.58170 0.00000 0.00000 0.00705 0.00657 1.58827 Y59 5.64702 0.00001 0.00000 0.00912 0.01041 5.65743 Z59 -4.00778 -0.00001 0.00000 0.02787 0.02933 -3.97846 X60 6.64143 0.00000 0.00000 0.00642 0.00599 6.64742 Y60 7.94410 0.00000 0.00000 0.01773 0.01799 7.96209 Z60 -0.82288 0.00000 0.00000 0.02033 0.02244 -0.80044 X61 7.27289 0.00000 0.00000 0.01539 0.01502 7.28791 Y61 7.53903 0.00000 0.00000 0.02069 0.01969 7.55873 Z61 3.16919 0.00001 0.00000 0.01923 0.02121 3.19041 X62 5.50608 0.00000 0.00000 0.00033 -0.00016 5.50592 Y62 8.02639 0.00000 0.00000 0.01522 0.01672 8.04311 Z62 -4.72467 0.00000 0.00000 0.02178 0.02394 -4.70074 X63 8.38172 0.00000 0.00000 0.00403 0.00360 8.38532 Y63 8.97278 0.00000 0.00000 0.02055 0.02092 8.99370 Z63 -1.15175 0.00000 0.00000 0.01679 0.01920 -1.13255 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.108894 0.001800 NO RMS Displacement 0.021797 0.001200 NO Predicted change in Energy= 2.453436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833662 -0.097872 0.171662 2 8 0 3.875217 -1.004469 -0.129602 3 6 0 1.569997 -0.961661 0.257879 4 8 0 2.054218 -2.285011 0.151371 5 6 0 -0.505764 -1.878627 -0.779891 6 8 0 -1.777864 -1.448496 -1.200727 7 6 0 -0.749559 -2.324472 0.670826 8 8 0 -2.144016 -2.563495 0.731223 9 6 0 -0.402732 -1.188162 1.622895 10 8 0 0.949323 -0.740061 1.497347 11 6 0 3.809139 -2.459415 1.812062 12 6 0 4.078161 -3.336011 -0.553057 13 6 0 3.470984 -2.275864 0.337094 14 6 0 -2.704483 -2.313285 -0.562505 15 6 0 -2.850034 -3.626491 -1.324076 16 6 0 -4.015439 -1.585424 -0.394661 17 1 0 2.769883 0.637142 -0.627560 18 1 0 2.992582 0.403894 1.130437 19 1 0 -0.152886 -2.718739 -1.386685 20 1 0 -0.194819 -3.231412 0.912760 21 1 0 -1.089092 -0.365651 1.398071 22 1 0 -0.541897 -1.483437 2.662663 23 1 0 3.437985 -3.424980 2.161036 24 1 0 3.345818 -1.674954 2.412687 25 1 0 4.891464 -2.424734 1.951743 26 1 0 3.734511 -4.326096 -0.248870 27 1 0 5.166666 -3.305157 -0.478689 28 1 0 3.780667 -3.150517 -1.585861 29 1 0 -3.253600 -3.436320 -2.320744 30 1 0 -3.532962 -4.287521 -0.787441 31 1 0 -1.889918 -4.136354 -1.423904 32 1 0 -4.423732 -1.312260 -1.369245 33 1 0 -3.852294 -0.684320 0.192344 34 1 0 -4.733839 -2.226173 0.119843 35 8 0 0.177553 0.562724 -1.127693 36 6 0 -0.046009 2.035647 0.306449 37 6 0 -1.225246 2.155143 -0.391811 38 6 0 0.582053 -0.800523 -0.915997 39 8 0 1.120350 -0.689894 -2.119452 40 1 0 -0.062905 1.565922 1.284252 41 1 0 -1.184003 2.627064 -1.368484 42 6 0 -2.564265 1.867265 0.092422 43 6 0 -3.633018 1.978033 -0.808224 44 6 0 -2.846190 1.614270 1.444168 45 6 0 -4.942699 1.832248 -0.377037 46 1 0 -3.427109 2.186794 -1.852361 47 6 0 -4.155430 1.463948 1.871432 48 1 0 -2.046788 1.573381 2.174194 49 6 0 -5.206565 1.574759 0.963835 50 1 0 -5.757549 1.921678 -1.085268 51 1 0 -4.360007 1.275336 2.918529 52 1 0 -6.229377 1.465270 1.304959 53 6 0 1.183700 2.780450 0.011941 54 6 0 2.054425 3.057837 1.068077 55 6 0 1.519178 3.212440 -1.275800 56 6 0 3.236003 3.754101 0.847077 57 1 0 1.805959 2.718166 2.068056 58 6 0 2.702787 3.898660 -1.496186 59 1 0 0.872809 2.978945 -2.113003 60 6 0 3.564629 4.172777 -0.436158 61 1 0 3.902686 3.960792 1.675993 62 1 0 2.959598 4.217270 -2.499789 63 1 0 4.490184 4.707968 -0.613895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1744133 0.1251362 0.0860341 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3795.9609984829 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3795.8966354828 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= 63. 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= 774 RedAO= T EigKep= 1.67D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000956 -0.000386 0.005576 Ang= 0.65 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45770508. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3906. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3232 3019. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3906. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3781 1980. Error on total polarization charges = 0.01471 SCF Done: E(RwB97XD) = -1535.14594384 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010629 0.000012687 -0.000017348 2 8 -0.000004914 0.000012139 -0.000007184 3 6 -0.000019798 -0.000030138 0.000011048 4 8 -0.000023641 0.000028351 -0.000015823 5 6 -0.000032684 0.000011657 0.000001769 6 8 -0.000016530 -0.000016967 0.000003674 7 6 -0.000002924 -0.000004714 -0.000005920 8 8 0.000018988 0.000007793 -0.000005983 9 6 0.000006906 -0.000003127 0.000001195 10 8 -0.000008503 0.000016061 0.000001767 11 6 -0.000004079 0.000000548 -0.000008113 12 6 -0.000009803 0.000002793 -0.000006221 13 6 0.000001231 0.000027321 -0.000012765 14 6 -0.000015805 0.000001593 0.000013276 15 6 -0.000003150 -0.000001961 -0.000000090 16 6 -0.000006434 -0.000024613 0.000007372 17 1 -0.000014917 -0.000008867 -0.000017048 18 1 -0.000002188 0.000007604 -0.000022154 19 1 -0.000009300 0.000017808 0.000009997 20 1 0.000005994 -0.000000017 -0.000005982 21 1 0.000003986 -0.000010967 0.000009941 22 1 0.000004654 0.000003733 -0.000007466 23 1 -0.000005576 0.000008178 -0.000006096 24 1 -0.000013004 0.000004172 -0.000006877 25 1 -0.000008237 0.000006391 -0.000007109 26 1 -0.000005198 0.000007079 -0.000004591 27 1 -0.000005341 0.000005603 -0.000005731 28 1 -0.000005757 0.000005324 -0.000004740 29 1 -0.000006564 -0.000002623 0.000009271 30 1 0.000006831 0.000000044 0.000000533 31 1 -0.000019538 0.000004316 -0.000003524 32 1 -0.000009330 -0.000007554 0.000023558 33 1 -0.000012681 -0.000014235 0.000016105 34 1 0.000000992 -0.000004889 0.000005766 35 8 0.000497688 -0.001457474 -0.001281029 36 6 -0.000543894 0.001310511 0.000724537 37 6 0.000743039 -0.000393550 -0.000071156 38 6 0.000064175 -0.000151450 -0.000168029 39 8 -0.000529448 0.000627937 0.000581654 40 1 -0.000033085 -0.000014304 -0.000092864 41 1 0.000013433 -0.000001202 0.000233290 42 6 -0.000157004 0.000008367 0.000154149 43 6 -0.000001986 -0.000062886 0.000029633 44 6 -0.000022738 0.000017693 -0.000105349 45 6 0.000068738 -0.000015504 0.000055263 46 1 -0.000001354 -0.000051468 0.000059179 47 6 0.000041088 0.000015050 -0.000024486 48 1 -0.000004623 -0.000010013 -0.000011980 49 6 0.000016388 0.000020658 -0.000082362 50 1 0.000021298 -0.000009045 -0.000012144 51 1 0.000025601 0.000033070 -0.000071291 52 1 0.000059710 0.000029533 -0.000046252 53 6 -0.000090728 -0.000030099 0.000017510 54 6 0.000040556 0.000000024 0.000035432 55 6 0.000009952 0.000018531 0.000006625 56 6 -0.000000864 0.000005623 0.000029147 57 1 0.000016718 0.000006401 0.000017337 58 6 -0.000016413 0.000009088 0.000009561 59 1 0.000006558 0.000001518 0.000012061 60 6 -0.000000458 0.000005713 0.000017882 61 1 0.000004911 0.000009523 0.000011594 62 1 -0.000001408 0.000007994 0.000015296 63 1 0.000001093 0.000009243 0.000012287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457474 RMS 0.000212437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.13645 0.00006 0.00025 0.00039 0.00042 Eigenvalues --- 0.00057 0.00081 0.00083 0.00115 0.00123 Eigenvalues --- 0.00142 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00273 0.00285 0.00337 0.00379 0.00465 Eigenvalues --- 0.00568 0.00705 0.00783 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01445 0.01493 0.01509 Eigenvalues --- 0.01620 0.01725 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03093 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03747 Eigenvalues --- 0.04093 0.04699 0.04785 0.05051 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05934 0.05988 0.06152 Eigenvalues --- 0.06285 0.06394 0.06476 0.06835 0.07033 Eigenvalues --- 0.07357 0.07464 0.07585 0.07737 0.08300 Eigenvalues --- 0.08493 0.08751 0.08847 0.09358 0.09647 Eigenvalues --- 0.09794 0.09962 0.10170 0.10306 0.10340 Eigenvalues --- 0.10539 0.10583 0.10766 0.11279 0.11590 Eigenvalues --- 0.11670 0.12305 0.12470 0.12799 0.13226 Eigenvalues --- 0.13512 0.13870 0.14942 0.15609 0.16463 Eigenvalues --- 0.16630 0.17098 0.17707 0.17952 0.18343 Eigenvalues --- 0.18449 0.18591 0.20073 0.20522 0.20657 Eigenvalues --- 0.20674 0.20956 0.21855 0.22054 0.22409 Eigenvalues --- 0.22585 0.23899 0.24703 0.25283 0.25541 Eigenvalues --- 0.26458 0.28115 0.30438 0.30504 0.30737 Eigenvalues --- 0.34222 0.36511 0.37133 0.38678 0.40363 Eigenvalues --- 0.42949 0.43180 0.44562 0.45469 0.45659 Eigenvalues --- 0.46142 0.51515 0.54391 0.55180 0.56211 Eigenvalues --- 0.56778 0.58820 0.60847 0.61768 0.64255 Eigenvalues --- 0.64431 0.66889 0.68346 0.68640 0.70845 Eigenvalues --- 0.70999 0.74375 0.74570 0.76401 0.78149 Eigenvalues --- 0.78567 0.79374 0.79737 0.80211 0.80576 Eigenvalues --- 0.82834 0.83647 0.84016 0.84693 0.85255 Eigenvalues --- 0.85828 0.86104 0.86487 0.88181 0.89404 Eigenvalues --- 0.89937 0.90507 0.91950 0.93905 0.94618 Eigenvalues --- 0.98042 1.01779 1.02025 1.02421 1.10741 Eigenvalues --- 1.10947 1.13324 1.13743 1.24762 1.30120 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55064 0.49878 -0.33142 -0.30426 -0.30074 Z38 Z36 X36 X39 Y37 1 -0.17851 -0.16134 0.16112 0.11952 -0.11811 RFO step: Lambda0=4.347975049D-05 Lambda=-1.02814446D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 TrRot= -0.000289 -0.000127 -0.000605 1.021587 -0.000173 -1.021605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.35529 -0.00001 0.00000 -0.00435 -0.00467 5.35063 Y1 -0.12598 0.00001 0.00000 0.00443 0.00416 -0.12182 Z1 0.32720 -0.00002 0.00000 -0.03160 -0.03174 0.29546 X2 7.34291 0.00000 0.00000 -0.00576 -0.00605 7.33685 Y2 -1.81575 0.00001 0.00000 0.00352 0.00330 -1.81245 Z2 -0.24492 -0.00001 0.00000 -0.03431 -0.03452 -0.27945 X3 2.98553 -0.00002 0.00000 -0.00299 -0.00335 2.98218 Y3 -1.78520 -0.00003 0.00000 0.00405 0.00380 -1.78141 Z3 0.48437 0.00001 0.00000 -0.01613 -0.01673 0.46764 X4 3.92852 -0.00002 0.00000 -0.00294 -0.00333 3.92520 Y4 -4.27512 0.00003 0.00000 0.00386 0.00363 -4.27149 Z4 0.27756 -0.00002 0.00000 -0.01413 -0.01501 0.26255 X5 -0.91618 -0.00003 0.00000 -0.01356 -0.01377 -0.92995 Y5 -3.55673 0.00001 0.00000 0.00125 0.00136 -3.55537 Z5 -1.48385 0.00000 0.00000 0.00738 0.00617 -1.47768 X6 -3.32845 -0.00002 0.00000 -0.01993 -0.02006 -3.34851 Y6 -2.76876 -0.00002 0.00000 -0.00069 -0.00043 -2.76919 Z6 -2.27883 0.00000 0.00000 0.02363 0.02231 -2.25652 X7 -1.36937 0.00000 0.00000 0.00501 0.00452 -1.36484 Y7 -4.41114 0.00000 0.00000 0.00225 0.00196 -4.40918 Z7 1.25518 -0.00001 0.00000 0.01061 0.00923 1.26441 X8 -3.99939 0.00002 0.00000 0.00678 0.00628 -3.99311 Y8 -4.89244 0.00001 0.00000 -0.00425 -0.00452 -4.89695 Z8 1.36630 -0.00001 0.00000 0.02666 0.02497 1.39127 X9 -0.73917 0.00001 0.00000 0.01161 0.01100 -0.72817 Y9 -2.26113 0.00000 0.00000 0.00454 0.00397 -2.25716 Z9 3.06012 0.00000 0.00000 0.00558 0.00458 3.06470 X10 1.80641 -0.00001 0.00000 0.00847 0.00790 1.81432 Y10 -1.38535 0.00002 0.00000 0.00927 0.00870 -1.37665 Z10 2.82680 0.00000 0.00000 -0.01091 -0.01155 2.81525 X11 7.24613 0.00000 0.00000 0.00912 0.00844 7.25458 Y11 -4.57552 0.00000 0.00000 0.01385 0.01310 -4.56243 Z11 3.41738 -0.00001 0.00000 -0.02627 -0.02689 3.39049 X12 7.77603 -0.00001 0.00000 -0.00792 -0.00822 7.76781 Y12 -6.21518 0.00000 0.00000 0.00144 0.00134 -6.21385 Z12 -1.05576 -0.00001 0.00000 -0.02387 -0.02469 -1.08045 X13 6.60522 0.00000 0.00000 -0.00186 -0.00228 6.60295 Y13 -4.22888 0.00003 0.00000 0.00581 0.00548 -4.22340 Z13 0.63050 -0.00001 0.00000 -0.02481 -0.02544 0.60506 X14 -5.06203 -0.00002 0.00000 -0.00945 -0.00972 -5.07175 Y14 -4.42537 0.00000 0.00000 -0.00460 -0.00448 -4.42984 Z14 -1.07808 0.00001 0.00000 0.03349 0.03177 -1.04631 X15 -5.30842 0.00000 0.00000 -0.01424 -0.01443 -5.32284 Y15 -6.90629 0.00000 0.00000 -0.00425 -0.00392 -6.91021 Z15 -2.52357 0.00000 0.00000 0.03344 0.03133 -2.49225 X16 -7.55477 -0.00001 0.00000 -0.01063 -0.01091 -7.56568 Y16 -3.07838 -0.00002 0.00000 -0.01083 -0.01072 -3.08910 Z16 -0.75928 0.00001 0.00000 0.05059 0.04884 -0.71044 X17 5.22035 -0.00001 0.00000 -0.01201 -0.01217 5.20818 Y17 1.26531 -0.00001 0.00000 -0.00123 -0.00127 1.26404 Z17 -1.17975 -0.00002 0.00000 -0.03619 -0.03613 -1.21589 X18 5.64377 0.00000 0.00000 0.00350 0.00304 5.64681 Y18 0.82100 0.00001 0.00000 0.01090 0.01036 0.83136 Z18 2.14158 -0.00002 0.00000 -0.03629 -0.03626 2.10532 X19 -0.23089 -0.00001 0.00000 -0.02173 -0.02187 -0.25276 Y19 -5.13393 0.00002 0.00000 0.00027 0.00053 -5.13340 Z19 -2.63397 0.00001 0.00000 0.00388 0.00250 -2.63147 X20 -0.30235 0.00001 0.00000 0.01150 0.01095 -0.29140 Y20 -6.11435 0.00000 0.00000 0.00493 0.00456 -6.10980 Z20 1.70889 -0.00001 0.00000 0.00533 0.00379 1.71268 X21 -2.05314 0.00000 0.00000 0.00566 0.00512 -2.04803 Y21 -0.72030 -0.00001 0.00000 0.00181 0.00133 -0.71898 Z21 2.63817 0.00001 0.00000 0.01339 0.01249 2.65066 X22 -0.99728 0.00000 0.00000 0.02490 0.02411 -0.97318 Y22 -2.82689 0.00000 0.00000 0.00476 0.00390 -2.82299 Z22 5.02341 -0.00001 0.00000 0.00750 0.00638 5.02980 X23 6.56467 -0.00001 0.00000 0.01244 0.01167 6.57634 Y23 -6.40951 0.00001 0.00000 0.01537 0.01453 -6.39498 Z23 4.07182 -0.00001 0.00000 -0.01852 -0.01947 4.05235 X24 6.35333 -0.00001 0.00000 0.01251 0.01176 6.36509 Y24 -3.10577 0.00000 0.00000 0.01660 0.01569 -3.09009 Z24 4.55543 -0.00001 0.00000 -0.02714 -0.02763 4.52780 X25 9.29039 -0.00001 0.00000 0.01006 0.00936 9.29975 Y25 -4.48786 0.00001 0.00000 0.01569 0.01485 -4.47301 Z25 3.68298 -0.00001 0.00000 -0.03417 -0.03460 3.64838 X26 7.14711 -0.00001 0.00000 -0.00536 -0.00575 7.14137 Y26 -8.09471 0.00001 0.00000 0.00286 0.00268 -8.09203 Z26 -0.48604 0.00000 0.00000 -0.01634 -0.01749 -0.50353 X27 9.83213 -0.00001 0.00000 -0.00738 -0.00769 9.82444 Y27 -6.13432 0.00001 0.00000 0.00228 0.00211 -6.13220 Z27 -0.91360 -0.00001 0.00000 -0.03221 -0.03283 -0.94644 X28 7.21133 -0.00001 0.00000 -0.01575 -0.01587 7.19547 Y28 -5.86609 0.00001 0.00000 -0.00386 -0.00366 -5.86975 Z28 -3.00701 0.00000 0.00000 -0.02256 -0.02339 -3.03040 X29 -6.07370 -0.00001 0.00000 -0.02846 -0.02847 -6.10216 Y29 -6.55076 0.00000 0.00000 -0.00454 -0.00391 -6.55467 Z29 -4.40666 0.00001 0.00000 0.03909 0.03696 -4.36970 X30 -6.58567 0.00001 0.00000 -0.00450 -0.00480 -6.59047 Y30 -8.17227 0.00000 0.00000 -0.00761 -0.00741 -8.17968 Z30 -1.51351 0.00000 0.00000 0.04162 0.03921 -1.47430 X31 -3.48331 -0.00002 0.00000 -0.01376 -0.01395 -3.49725 Y31 -7.84905 0.00000 0.00000 -0.00055 -0.00021 -7.84927 Z31 -2.71330 0.00000 0.00000 0.01969 0.01761 -2.69569 X32 -8.33075 -0.00001 0.00000 -0.02305 -0.02315 -8.35390 Y32 -2.56623 -0.00001 0.00000 -0.00950 -0.00910 -2.57533 Z32 -2.60025 0.00002 0.00000 0.05621 0.05447 -2.54578 X33 -7.26623 -0.00001 0.00000 -0.00874 -0.00909 -7.27532 Y33 -1.37497 -0.00001 0.00000 -0.01212 -0.01218 -1.38715 Z33 0.35443 0.00002 0.00000 0.05198 0.05051 0.40494 X34 -8.89944 0.00000 0.00000 -0.00173 -0.00212 -8.90156 Y34 -4.30668 0.00000 0.00000 -0.01614 -0.01615 -4.32283 Z34 0.20901 0.00001 0.00000 0.05636 0.05431 0.26332 X35 0.32408 0.00050 0.00000 -0.01529 -0.01537 0.30871 Y35 1.07247 -0.00146 0.00000 0.00390 0.00408 1.07655 Z35 -2.12875 -0.00128 0.00000 -0.00217 -0.00259 -2.13133 X36 -0.13125 -0.00054 0.00000 0.00690 0.00662 -0.12463 Y36 3.84427 0.00131 0.00000 0.00076 0.00055 3.84482 Z36 0.58797 0.00072 0.00000 0.01023 0.01019 0.59815 X37 -2.36115 0.00074 0.00000 0.01595 0.01580 -2.34535 Y37 4.04853 -0.00039 0.00000 -0.02034 -0.02032 4.02821 Z37 -0.73260 -0.00007 0.00000 -0.01100 -0.01122 -0.74382 X38 1.11685 0.00006 0.00000 -0.01248 -0.01264 1.10422 Y38 -1.49601 -0.00015 0.00000 -0.00067 -0.00056 -1.49656 Z38 -1.73452 -0.00017 0.00000 -0.00962 -0.01035 -1.74487 X39 2.13327 -0.00053 0.00000 -0.02291 -0.02285 2.11042 Y39 -1.26998 0.00063 0.00000 -0.01067 -0.01024 -1.28022 Z39 -4.00747 0.00058 0.00000 -0.01217 -0.01277 -4.02024 X40 -0.15457 -0.00003 0.00000 -0.00378 -0.00424 -0.15881 Y40 2.95174 -0.00001 0.00000 0.00264 0.00215 2.95389 Z40 2.43352 -0.00009 0.00000 0.01070 0.01052 2.44404 X41 -2.29187 0.00001 0.00000 0.02457 0.02461 -2.26726 Y41 4.94572 0.00000 0.00000 -0.02451 -0.02422 4.92150 Z41 -2.57597 0.00023 0.00000 -0.01188 -0.01197 -2.58794 X42 -4.88594 -0.00016 0.00000 0.01085 0.01061 -4.87534 Y42 3.47409 0.00001 0.00000 -0.01754 -0.01760 3.45649 Z42 0.17930 0.00015 0.00000 -0.02226 -0.02280 0.15650 X43 -6.90662 0.00000 0.00000 0.02221 0.02213 -6.88449 Y43 3.66513 -0.00006 0.00000 -0.03442 -0.03419 3.63094 Z43 -1.52361 0.00003 0.00000 -0.03721 -0.03790 -1.56151 X44 -5.41512 -0.00002 0.00000 -0.00464 -0.00512 -5.42024 Y44 2.98376 0.00002 0.00000 0.00848 0.00805 2.99181 Z44 2.73215 -0.00011 0.00000 -0.02065 -0.02131 2.71084 X45 -9.37890 0.00007 0.00000 0.01690 0.01674 -9.36216 Y45 3.36006 -0.00002 0.00000 -0.02146 -0.02131 3.33875 Z45 -0.71126 0.00006 0.00000 -0.04898 -0.04994 -0.76120 X46 -6.52056 0.00000 0.00000 0.03531 0.03541 -6.48515 Y46 4.06884 -0.00005 0.00000 -0.05665 -0.05613 4.01270 Z46 -3.49548 0.00006 0.00000 -0.03932 -0.03992 -3.53540 X47 -7.88646 0.00004 0.00000 -0.01021 -0.01077 -7.89723 Y47 2.67014 0.00002 0.00000 0.02217 0.02166 2.69180 Z47 3.53707 -0.00002 0.00000 -0.03208 -0.03300 3.50407 X48 -3.90465 0.00000 0.00000 -0.01294 -0.01354 -3.91820 Y48 2.91989 -0.00001 0.00000 0.01898 0.01831 2.93821 Z48 4.11259 -0.00001 0.00000 -0.01101 -0.01154 4.10105 X49 -9.87384 0.00002 0.00000 0.00062 0.00022 -9.87362 Y49 2.86166 0.00002 0.00000 0.00843 0.00822 2.86988 Z49 1.82105 -0.00008 0.00000 -0.04608 -0.04715 1.77390 X50 -10.91960 0.00002 0.00000 0.02550 0.02547 -10.89414 Y50 3.51522 -0.00001 0.00000 -0.03403 -0.03365 3.48157 Z50 -2.05031 -0.00001 0.00000 -0.06038 -0.06146 -2.11176 X51 -8.27043 0.00003 0.00000 -0.02277 -0.02352 -8.29395 Y51 2.30452 0.00003 0.00000 0.04394 0.04315 2.34767 Z51 5.51463 -0.00007 0.00000 -0.03035 -0.03136 5.48327 X52 -11.80469 0.00006 0.00000 -0.00374 -0.00420 -11.80889 Y52 2.63164 0.00003 0.00000 0.02010 0.01983 2.65147 Z52 2.46377 -0.00005 0.00000 -0.05503 -0.05631 2.40746 X53 2.17712 -0.00009 0.00000 0.00697 0.00677 2.18389 Y53 5.27892 -0.00003 0.00000 0.00153 0.00136 5.28028 Z53 0.03659 0.00002 0.00000 0.02186 0.02223 0.05882 X54 3.81523 0.00004 0.00000 0.00230 0.00193 3.81716 Y54 5.81645 0.00000 0.00000 -0.00739 -0.00789 5.80856 Z54 2.03487 0.00004 0.00000 0.02856 0.02916 2.06403 X55 2.80364 0.00001 0.00000 0.01272 0.01276 2.81640 Y55 6.10832 0.00002 0.00000 0.01239 0.01256 6.12088 Z55 -2.39441 0.00001 0.00000 0.02682 0.02738 -2.36703 X56 6.03358 0.00000 0.00000 0.00229 0.00198 6.03556 Y56 7.15802 0.00001 0.00000 -0.00417 -0.00465 7.15337 Z56 1.62211 0.00003 0.00000 0.04016 0.04116 1.66327 X57 3.35157 0.00002 0.00000 -0.00201 -0.00256 3.34900 Y57 5.16468 0.00001 0.00000 -0.01615 -0.01692 5.14776 Z57 3.92263 0.00002 0.00000 0.02446 0.02492 3.94755 X58 5.02604 -0.00002 0.00000 0.01318 0.01327 5.03931 Y58 7.43095 0.00001 0.00000 0.01484 0.01503 7.44598 Z58 -2.80605 0.00001 0.00000 0.03844 0.03940 -2.76665 X59 1.58827 0.00001 0.00000 0.01701 0.01718 1.60545 Y59 5.65743 0.00000 0.00000 0.01944 0.01987 5.67730 Z59 -3.97846 0.00001 0.00000 0.02163 0.02201 -3.95645 X60 6.64742 0.00000 0.00000 0.00757 0.00749 6.65491 Y60 7.96209 0.00001 0.00000 0.00688 0.00674 7.96883 Z60 -0.80044 0.00002 0.00000 0.04513 0.04631 -0.75413 X61 7.28791 0.00000 0.00000 -0.00181 -0.00226 7.28565 Y61 7.55873 0.00001 0.00000 -0.01014 -0.01088 7.54785 Z61 3.19041 0.00001 0.00000 0.04490 0.04607 3.23648 X62 5.50592 0.00000 0.00000 0.01781 0.01809 5.52401 Y62 8.04311 0.00001 0.00000 0.02362 0.02409 8.06720 Z62 -4.70074 0.00002 0.00000 0.04252 0.04361 -4.65713 X63 8.38532 0.00000 0.00000 0.00762 0.00759 8.39291 Y63 8.99370 0.00001 0.00000 0.00964 0.00953 9.00323 Z63 -1.13255 0.00001 0.00000 0.05410 0.05559 -1.07696 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.061455 0.001800 NO RMS Displacement 0.021810 0.001200 NO Predicted change in Energy=-3.057183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831142 -0.109361 0.153593 2 8 0 3.867234 -1.022044 -0.148409 3 6 0 1.563976 -0.966906 0.250042 4 8 0 2.041572 -2.292898 0.146240 5 6 0 -0.522559 -1.876397 -0.772654 6 8 0 -1.796142 -1.441503 -1.184736 7 6 0 -0.757838 -2.318518 0.680558 8 8 0 -2.152532 -2.553935 0.750668 9 6 0 -0.401265 -1.181406 1.628076 10 8 0 0.951293 -0.737725 1.492304 11 6 0 3.803089 -2.468434 1.799658 12 6 0 4.057161 -3.356244 -0.563026 13 6 0 3.459062 -2.289525 0.325426 14 6 0 -2.721137 -2.302868 -0.539459 15 6 0 -2.876221 -3.616227 -1.299033 16 6 0 -4.029020 -1.571504 -0.362820 17 1 0 2.766418 0.621851 -0.649081 18 1 0 2.997356 0.396361 1.109029 19 1 0 -0.178574 -2.719601 -1.380271 20 1 0 -0.204007 -3.226496 0.920682 21 1 0 -1.086829 -0.357198 1.406602 22 1 0 -0.534213 -1.474453 2.669363 23 1 0 3.429130 -3.430838 2.154374 24 1 0 3.345864 -1.679377 2.398940 25 1 0 4.886166 -2.437988 1.934437 26 1 0 3.710151 -4.343415 -0.253193 27 1 0 5.146140 -3.330277 -0.493789 28 1 0 3.755768 -3.173522 -1.595213 29 1 0 -3.286974 -3.425530 -2.292731 30 1 0 -3.556965 -4.274907 -0.756679 31 1 0 -1.918440 -4.129077 -1.405980 32 1 0 -4.443105 -1.296918 -1.334573 33 1 0 -3.860040 -0.671054 0.223497 34 1 0 -4.745608 -2.210787 0.156128 35 8 0 0.171772 0.562406 -1.129523 36 6 0 -0.031849 2.036704 0.309143 37 6 0 -1.206316 2.149751 -0.399768 38 6 0 0.571063 -0.804979 -0.920007 39 8 0 1.103553 -0.704002 -2.125273 40 1 0 -0.056107 1.569589 1.287896 41 1 0 -1.158803 2.617746 -1.377622 42 6 0 -2.549132 1.870753 0.079748 43 6 0 -3.612022 1.976454 -0.828286 44 6 0 -2.839448 1.635052 1.432842 45 6 0 -4.924855 1.844696 -0.402339 46 1 0 -3.398986 2.170780 -1.873937 47 6 0 -4.151993 1.499134 1.855060 48 1 0 -2.044098 1.596899 2.167523 49 6 0 -5.197523 1.606451 0.940558 50 1 0 -5.735250 1.930392 -1.116211 51 1 0 -4.363315 1.324710 2.903436 52 1 0 -6.222865 1.508745 1.277710 53 6 0 1.201419 2.775379 0.018936 54 6 0 2.071625 3.045313 1.077698 55 6 0 1.541383 3.209509 -1.267044 56 6 0 3.256545 3.737095 0.861084 57 1 0 1.819737 2.703744 2.076180 58 6 0 2.728523 3.890824 -1.483019 59 1 0 0.895669 2.981690 -2.106271 60 6 0 3.589343 4.158056 -0.420363 61 1 0 3.922544 3.938566 1.691809 62 1 0 2.988824 4.211298 -2.485111 63 1 0 4.517495 4.689858 -0.594713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1746595 0.1252353 0.0860444 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3796.9360370430 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3796.8716061212 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= 63. 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= 774 RedAO= T EigKep= 1.67D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000680 -0.000302 0.002495 Ang= 0.30 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45466347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 305. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 3886 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3886. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3891 104. Error on total polarization charges = 0.01470 SCF Done: E(RwB97XD) = -1535.14597394 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012974 0.000009015 -0.000007057 2 8 -0.000006617 -0.000009781 -0.000000080 3 6 -0.000012650 0.000009732 0.000010252 4 8 -0.000006799 0.000021593 -0.000008279 5 6 -0.000018784 0.000000244 0.000017674 6 8 -0.000020575 0.000021303 0.000059450 7 6 -0.000020002 -0.000007714 -0.000029839 8 8 0.000035813 0.000024069 -0.000038719 9 6 0.000010414 0.000009252 0.000004803 10 8 -0.000031264 -0.000005591 -0.000008293 11 6 -0.000001323 -0.000002697 -0.000012391 12 6 -0.000004520 -0.000001750 -0.000008958 13 6 -0.000000902 0.000013363 -0.000004323 14 6 -0.000002109 0.000017661 0.000025822 15 6 -0.000002943 -0.000019392 -0.000013889 16 6 0.000010239 -0.000051461 -0.000011207 17 1 -0.000012469 -0.000012549 0.000006949 18 1 -0.000005554 -0.000003429 -0.000030213 19 1 -0.000017680 0.000021556 0.000018737 20 1 -0.000012543 0.000011124 -0.000012350 21 1 0.000020430 -0.000013114 0.000013256 22 1 0.000010250 0.000012281 -0.000035195 23 1 0.000002724 0.000011357 -0.000008258 24 1 -0.000004228 0.000001523 -0.000008501 25 1 -0.000006604 0.000002067 -0.000008173 26 1 0.000001525 0.000011748 -0.000007192 27 1 -0.000007688 0.000000938 -0.000006763 28 1 -0.000001117 0.000002228 0.000003999 29 1 0.000008819 -0.000009559 0.000041451 30 1 0.000021722 0.000015121 -0.000014746 31 1 -0.000045837 0.000017656 0.000000933 32 1 0.000006822 -0.000015215 0.000039124 33 1 0.000022975 -0.000078658 -0.000023416 34 1 0.000014861 0.000006942 -0.000004002 35 8 0.000160828 -0.000446078 -0.000405621 36 6 -0.000384486 0.000582260 0.000165284 37 6 0.000552795 -0.000285825 0.000028078 38 6 0.000019853 -0.000107638 -0.000139653 39 8 -0.000211494 0.000164221 0.000254167 40 1 -0.000018520 -0.000006577 -0.000052756 41 1 0.000005993 0.000035773 0.000120758 42 6 -0.000174322 0.000029172 0.000222172 43 6 0.000025673 -0.000041992 0.000032103 44 6 -0.000007321 0.000029768 -0.000185817 45 6 0.000026417 -0.000039780 0.000178881 46 1 -0.000028289 -0.000054857 0.000178750 47 6 0.000000206 0.000022027 -0.000020343 48 1 -0.000030596 0.000011078 -0.000047345 49 6 0.000057039 0.000037838 -0.000180578 50 1 0.000031485 -0.000014379 0.000042035 51 1 0.000038683 0.000043146 -0.000181179 52 1 0.000070196 0.000024864 -0.000065513 53 6 -0.000076414 -0.000025616 -0.000001120 54 6 0.000027530 -0.000003306 0.000032765 55 6 0.000013430 0.000013344 -0.000005836 56 6 -0.000006454 -0.000001451 0.000018752 57 1 0.000009140 0.000001907 0.000000645 58 6 -0.000011358 0.000006174 0.000002974 59 1 0.000004425 0.000007253 0.000007535 60 6 -0.000003976 0.000000133 0.000017571 61 1 0.000001452 0.000002414 0.000010109 62 1 -0.000001347 0.000003339 0.000019450 63 1 -0.000001980 0.000002925 0.000013124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582260 RMS 0.000097776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.13646 0.00007 0.00026 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00083 0.00113 0.00122 Eigenvalues --- 0.00142 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00272 0.00285 0.00337 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00783 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01445 0.01493 0.01509 Eigenvalues --- 0.01620 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03093 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03747 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05934 0.05988 0.06151 Eigenvalues --- 0.06285 0.06394 0.06476 0.06835 0.07033 Eigenvalues --- 0.07357 0.07463 0.07584 0.07737 0.08300 Eigenvalues --- 0.08493 0.08751 0.08847 0.09358 0.09646 Eigenvalues --- 0.09794 0.09962 0.10170 0.10306 0.10340 Eigenvalues --- 0.10539 0.10583 0.10766 0.11279 0.11590 Eigenvalues --- 0.11670 0.12305 0.12471 0.12798 0.13226 Eigenvalues --- 0.13511 0.13870 0.14942 0.15609 0.16463 Eigenvalues --- 0.16631 0.17100 0.17707 0.17953 0.18343 Eigenvalues --- 0.18449 0.18592 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20956 0.21855 0.22053 0.22409 Eigenvalues --- 0.22585 0.23899 0.24703 0.25284 0.25540 Eigenvalues --- 0.26458 0.28115 0.30438 0.30504 0.30737 Eigenvalues --- 0.34221 0.36511 0.37134 0.38678 0.40360 Eigenvalues --- 0.42948 0.43181 0.44564 0.45468 0.45660 Eigenvalues --- 0.46141 0.51515 0.54391 0.55180 0.56212 Eigenvalues --- 0.56778 0.58820 0.60847 0.61768 0.64254 Eigenvalues --- 0.64431 0.66888 0.68346 0.68640 0.70845 Eigenvalues --- 0.70999 0.74376 0.74570 0.76401 0.78151 Eigenvalues --- 0.78567 0.79374 0.79737 0.80211 0.80576 Eigenvalues --- 0.82835 0.83648 0.84016 0.84695 0.85255 Eigenvalues --- 0.85828 0.86104 0.86485 0.88180 0.89404 Eigenvalues --- 0.89936 0.90507 0.91950 0.93905 0.94618 Eigenvalues --- 0.98042 1.01779 1.02025 1.02422 1.10739 Eigenvalues --- 1.10945 1.13325 1.13744 1.24762 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55065 0.49877 -0.33142 -0.30417 -0.30080 Z38 Z36 X36 X39 Y37 1 -0.17852 -0.16135 0.16108 0.11950 -0.11823 RFO step: Lambda0=5.092597883D-06 Lambda=-4.90432475D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 TrRot= -0.000521 0.000308 -0.000377 0.854820 -0.000146 -0.854868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.35063 -0.00001 0.00000 -0.00135 -0.00190 5.34873 Y1 -0.12182 0.00001 0.00000 0.00433 0.00435 -0.11747 Z1 0.29546 -0.00001 0.00000 -0.02952 -0.02940 0.26607 X2 7.33685 -0.00001 0.00000 -0.00533 -0.00590 7.33095 Y2 -1.81245 -0.00001 0.00000 0.00270 0.00270 -1.80975 Z2 -0.27945 0.00000 0.00000 -0.03854 -0.03841 -0.31786 X3 2.98218 -0.00001 0.00000 -0.00091 -0.00156 2.98062 Y3 -1.78141 0.00001 0.00000 0.00551 0.00563 -1.77578 Z3 0.46764 0.00001 0.00000 -0.01282 -0.01311 0.45453 X4 3.92520 -0.00001 0.00000 -0.00255 -0.00330 3.92190 Y4 -4.27149 0.00002 0.00000 0.00463 0.00472 -4.26677 Z4 0.26255 -0.00001 0.00000 -0.01126 -0.01173 0.25082 X5 -0.92995 -0.00002 0.00000 -0.01067 -0.01122 -0.94117 Y5 -3.55537 0.00000 0.00000 0.00194 0.00245 -3.55292 Z5 -1.47768 0.00002 0.00000 0.01145 0.01059 -1.46709 X6 -3.34851 -0.00002 0.00000 -0.01618 -0.01662 -3.36514 Y6 -2.76919 0.00002 0.00000 -0.00291 -0.00219 -2.77138 Z6 -2.25652 0.00006 0.00000 0.02310 0.02210 -2.23442 X7 -1.36484 -0.00002 0.00000 0.00513 0.00427 -1.36057 Y7 -4.40918 -0.00001 0.00000 0.00650 0.00673 -4.40245 Z7 1.26441 -0.00003 0.00000 0.01551 0.01451 1.27893 X8 -3.99311 0.00004 0.00000 0.00629 0.00540 -3.98771 Y8 -4.89695 0.00002 0.00000 0.00401 0.00435 -4.89260 Z8 1.39127 -0.00004 0.00000 0.03054 0.02924 1.42051 X9 -0.72817 0.00001 0.00000 0.01334 0.01242 -0.71575 Y9 -2.25716 0.00001 0.00000 0.00983 0.00983 -2.24733 Z9 3.06470 0.00000 0.00000 0.00866 0.00796 3.07266 X10 1.81432 -0.00003 0.00000 0.01120 0.01035 1.82466 Y10 -1.37665 -0.00001 0.00000 0.01162 0.01153 -1.36512 Z10 2.81525 -0.00001 0.00000 -0.00774 -0.00809 2.80716 X11 7.25458 0.00000 0.00000 0.01670 0.01564 7.27021 Y11 -4.56243 0.00000 0.00000 0.01164 0.01123 -4.55119 Z11 3.39049 -0.00001 0.00000 -0.03146 -0.03164 3.35885 X12 7.76781 0.00000 0.00000 -0.01143 -0.01215 7.75566 Y12 -6.21385 0.00000 0.00000 0.00081 0.00087 -6.21298 Z12 -1.08045 -0.00001 0.00000 -0.03090 -0.03122 -1.11167 X13 6.60295 0.00000 0.00000 -0.00046 -0.00124 6.60171 Y13 -4.22340 0.00001 0.00000 0.00504 0.00497 -4.21843 Z13 0.60506 0.00000 0.00000 -0.02829 -0.02850 0.57657 X14 -5.07175 0.00000 0.00000 -0.00560 -0.00624 -5.07799 Y14 -4.42984 0.00002 0.00000 -0.00627 -0.00560 -4.43545 Z14 -1.04631 0.00003 0.00000 0.03392 0.03256 -1.01375 X15 -5.32284 0.00000 0.00000 -0.00358 -0.00420 -5.32704 Y15 -6.91021 -0.00002 0.00000 -0.01083 -0.01000 -6.92021 Z15 -2.49225 -0.00001 0.00000 0.04115 0.03950 -2.45275 X16 -7.56568 0.00001 0.00000 -0.00909 -0.00970 -7.57538 Y16 -3.08910 -0.00005 0.00000 -0.01531 -0.01457 -3.10367 Z16 -0.71044 -0.00001 0.00000 0.04134 0.03990 -0.67055 X17 5.20818 -0.00001 0.00000 -0.01012 -0.01046 5.19772 Y17 1.26404 -0.00001 0.00000 0.00176 0.00196 1.26600 Z17 -1.21589 0.00001 0.00000 -0.03105 -0.03078 -1.24667 X18 5.64681 -0.00001 0.00000 0.00999 0.00931 5.65612 Y18 0.83136 0.00000 0.00000 0.00723 0.00704 0.83840 Z18 2.10532 -0.00003 0.00000 -0.03299 -0.03274 2.07258 X19 -0.25276 -0.00002 0.00000 -0.01582 -0.01633 -0.26909 Y19 -5.13340 0.00002 0.00000 -0.00002 0.00059 -5.13281 Z19 -2.63147 0.00002 0.00000 0.01126 0.01029 -2.62118 X20 -0.29140 -0.00001 0.00000 0.00924 0.00826 -0.28313 Y20 -6.10980 0.00001 0.00000 0.00832 0.00845 -6.10135 Z20 1.71268 -0.00001 0.00000 0.01243 0.01135 1.72403 X21 -2.04803 0.00002 0.00000 0.00915 0.00834 -2.03968 Y21 -0.71898 -0.00001 0.00000 0.00807 0.00818 -0.71080 Z21 2.65066 0.00001 0.00000 0.01467 0.01402 2.66468 X22 -0.97318 0.00001 0.00000 0.02561 0.02447 -0.94871 Y22 -2.82299 0.00001 0.00000 0.01227 0.01207 -2.81092 Z22 5.02980 -0.00004 0.00000 0.01092 0.01014 5.03994 X23 6.57634 0.00000 0.00000 0.02094 0.01973 6.59607 Y23 -6.39498 0.00001 0.00000 0.01313 0.01267 -6.38231 Z23 4.05235 -0.00001 0.00000 -0.02296 -0.02341 4.02894 X24 6.36509 0.00000 0.00000 0.02323 0.02213 6.38722 Y24 -3.09009 0.00000 0.00000 0.01423 0.01373 -3.07636 Z24 4.52780 -0.00001 0.00000 -0.02966 -0.02976 4.49804 X25 9.29975 -0.00001 0.00000 0.01826 0.01718 9.31693 Y25 -4.47301 0.00000 0.00000 0.01265 0.01212 -4.46089 Z25 3.64838 -0.00001 0.00000 -0.04405 -0.04402 3.60436 X26 7.14137 0.00000 0.00000 -0.00880 -0.00966 7.13171 Y26 -8.09203 0.00001 0.00000 0.00236 0.00238 -8.08965 Z26 -0.50353 -0.00001 0.00000 -0.02298 -0.02357 -0.52709 X27 9.82444 -0.00001 0.00000 -0.01055 -0.01127 9.81317 Y27 -6.13220 0.00000 0.00000 0.00025 0.00020 -6.13200 Z27 -0.94644 -0.00001 0.00000 -0.04362 -0.04373 -0.99017 X28 7.19547 0.00000 0.00000 -0.02315 -0.02366 7.17181 Y28 -5.86975 0.00000 0.00000 -0.00318 -0.00288 -5.87263 Z28 -3.03040 0.00000 0.00000 -0.02821 -0.02854 -3.05894 X29 -6.10216 0.00001 0.00000 -0.01252 -0.01294 -6.11510 Y29 -6.55467 -0.00001 0.00000 -0.01800 -0.01692 -6.57159 Z29 -4.36970 0.00004 0.00000 0.04354 0.04185 -4.32785 X30 -6.59047 0.00002 0.00000 0.00430 0.00353 -6.58695 Y30 -8.17968 0.00002 0.00000 -0.01190 -0.01111 -8.19079 Z30 -1.47430 -0.00001 0.00000 0.04964 0.04773 -1.42658 X31 -3.49725 -0.00005 0.00000 -0.00197 -0.00261 -3.49986 Y31 -7.84927 0.00002 0.00000 -0.00631 -0.00554 -7.85481 Z31 -2.69569 0.00000 0.00000 0.03592 0.03434 -2.66135 X32 -8.35390 0.00001 0.00000 -0.02076 -0.02117 -8.37507 Y32 -2.57533 -0.00002 0.00000 -0.02533 -0.02435 -2.59968 Z32 -2.54578 0.00004 0.00000 0.04366 0.04219 -2.50359 X33 -7.27532 0.00002 0.00000 -0.00984 -0.01047 -7.28578 Y33 -1.38715 -0.00008 0.00000 -0.01026 -0.00965 -1.39680 Z33 0.40494 -0.00002 0.00000 0.03335 0.03212 0.43706 X34 -8.90156 0.00001 0.00000 0.00105 0.00030 -8.90127 Y34 -4.32283 0.00001 0.00000 -0.01719 -0.01649 -4.33932 Z34 0.26332 0.00000 0.00000 0.05292 0.05121 0.31453 X35 0.30871 0.00016 0.00000 -0.01239 -0.01265 0.29606 Y35 1.07655 -0.00045 0.00000 0.00341 0.00394 1.08049 Z35 -2.13133 -0.00041 0.00000 -0.00216 -0.00239 -2.13372 X36 -0.12463 -0.00038 0.00000 -0.00036 -0.00075 -0.12538 Y36 3.84482 0.00058 0.00000 0.00403 0.00427 3.84910 Z36 0.59815 0.00017 0.00000 0.00741 0.00744 0.60559 X37 -2.34535 0.00055 0.00000 0.00891 0.00865 -2.33670 Y37 4.02821 -0.00029 0.00000 -0.00627 -0.00577 4.02244 Z37 -0.74382 0.00003 0.00000 -0.00924 -0.00939 -0.75321 X38 1.10422 0.00002 0.00000 -0.01152 -0.01194 1.09227 Y38 -1.49656 -0.00011 0.00000 0.00093 0.00138 -1.49518 Z38 -1.74487 -0.00014 0.00000 -0.00478 -0.00521 -1.75009 X39 2.11042 -0.00021 0.00000 -0.02273 -0.02293 2.08749 Y39 -1.28022 0.00016 0.00000 -0.00581 -0.00516 -1.28538 Z39 -4.02024 0.00025 0.00000 -0.00891 -0.00922 -4.02946 X40 -0.15881 -0.00002 0.00000 -0.01144 -0.01206 -0.17086 Y40 2.95389 -0.00001 0.00000 0.00349 0.00354 2.95743 Z40 2.44404 -0.00005 0.00000 0.00674 0.00668 2.45071 X41 -2.26726 0.00001 0.00000 0.01757 0.01753 -2.24973 Y41 4.92150 0.00004 0.00000 -0.00588 -0.00517 4.91633 Z41 -2.58794 0.00012 0.00000 -0.00820 -0.00825 -2.59619 X42 -4.87534 -0.00017 0.00000 0.00363 0.00326 -4.87207 Y42 3.45649 0.00003 0.00000 -0.00573 -0.00521 3.45128 Z42 0.15650 0.00022 0.00000 -0.02161 -0.02207 0.13443 X43 -6.88449 0.00003 0.00000 0.01483 0.01463 -6.86986 Y43 3.63094 -0.00004 0.00000 -0.02191 -0.02109 3.60984 Z43 -1.56151 0.00003 0.00000 -0.03593 -0.03657 -1.59808 X44 -5.42024 -0.00001 0.00000 -0.01151 -0.01215 -5.43239 Y44 2.99181 0.00003 0.00000 0.01308 0.01335 3.00516 Z44 2.71084 -0.00019 0.00000 -0.02192 -0.02248 2.68836 X45 -9.36216 0.00003 0.00000 0.01003 0.00974 -9.35242 Y45 3.33875 -0.00004 0.00000 -0.01637 -0.01552 3.32323 Z45 -0.76120 0.00018 0.00000 -0.04934 -0.05025 -0.81144 X46 -6.48515 -0.00003 0.00000 0.02722 0.02723 -6.45791 Y46 4.01270 -0.00005 0.00000 -0.03806 -0.03705 3.97566 Z46 -3.53540 0.00018 0.00000 -0.03642 -0.03698 -3.57238 X47 -7.89723 0.00000 0.00000 -0.01655 -0.01727 -7.91450 Y47 2.69180 0.00002 0.00000 0.01980 0.02011 2.71191 Z47 3.50407 -0.00002 0.00000 -0.03486 -0.03570 3.46837 X48 -3.91820 -0.00003 0.00000 -0.01994 -0.02071 -3.93891 Y48 2.93821 0.00001 0.00000 0.02360 0.02364 2.96185 Z48 4.10105 -0.00005 0.00000 -0.01230 -0.01273 4.08833 X49 -9.87362 0.00006 0.00000 -0.00575 -0.00630 -9.87992 Y49 2.86988 0.00004 0.00000 0.00581 0.00640 2.87628 Z49 1.77390 -0.00018 0.00000 -0.04853 -0.04954 1.72436 X50 -10.89414 0.00003 0.00000 0.01856 0.01841 -10.87572 Y50 3.48157 -0.00001 0.00000 -0.02868 -0.02761 3.45396 Z50 -2.11176 0.00004 0.00000 -0.06041 -0.06145 -2.17321 X51 -8.29395 0.00004 0.00000 -0.02862 -0.02955 -8.32350 Y51 2.34767 0.00004 0.00000 0.03584 0.03595 2.38362 Z51 5.48327 -0.00018 0.00000 -0.03459 -0.03551 5.44777 X52 -11.80889 0.00007 0.00000 -0.00967 -0.01029 -11.81918 Y52 2.65147 0.00002 0.00000 0.01147 0.01208 2.66355 Z52 2.40746 -0.00007 0.00000 -0.05892 -0.06014 2.34733 X53 2.18389 -0.00008 0.00000 0.00334 0.00306 2.18696 Y53 5.28028 -0.00003 0.00000 0.00030 0.00049 5.28078 Z53 0.05882 0.00000 0.00000 0.02022 0.02064 0.07946 X54 3.81716 0.00003 0.00000 -0.00052 -0.00096 3.81619 Y54 5.80856 0.00000 0.00000 -0.01417 -0.01428 5.79428 Z54 2.06403 0.00003 0.00000 0.02763 0.02826 2.09229 X55 2.81640 0.00001 0.00000 0.01191 0.01190 2.82830 Y55 6.12088 0.00001 0.00000 0.01148 0.01191 6.13278 Z55 -2.36703 -0.00001 0.00000 0.02611 0.02668 -2.34035 X56 6.03556 -0.00001 0.00000 0.00322 0.00287 6.03843 Y56 7.15337 0.00000 0.00000 -0.01664 -0.01681 7.13656 Z56 1.66327 0.00002 0.00000 0.04094 0.04193 1.70521 X57 3.34900 0.00001 0.00000 -0.00699 -0.00765 3.34136 Y57 5.14776 0.00000 0.00000 -0.02340 -0.02369 5.12407 Z57 3.94755 0.00000 0.00000 0.02282 0.02333 3.97087 X58 5.03931 -0.00001 0.00000 0.01593 0.01603 5.05534 Y58 7.44598 0.00001 0.00000 0.00854 0.00891 7.45489 Z58 -2.76665 0.00000 0.00000 0.03937 0.04030 -2.72636 X59 1.60545 0.00000 0.00000 0.01521 0.01534 1.62079 Y59 5.67730 0.00001 0.00000 0.02328 0.02395 5.70125 Z59 -3.95645 0.00001 0.00000 0.02028 0.02069 -3.93576 X60 6.65491 0.00000 0.00000 0.01137 0.01130 6.66621 Y60 7.96883 0.00000 0.00000 -0.00538 -0.00531 7.96352 Z60 -0.75413 0.00002 0.00000 0.04677 0.04791 -0.70622 X61 7.28565 0.00000 0.00000 -0.00025 -0.00072 7.28493 Y61 7.54785 0.00000 0.00000 -0.02736 -0.02777 7.52008 Z61 3.23648 0.00001 0.00000 0.04640 0.04755 3.28403 X62 5.52401 0.00000 0.00000 0.02261 0.02292 5.54693 Y62 8.06720 0.00000 0.00000 0.01761 0.01817 8.08536 Z62 -4.65713 0.00002 0.00000 0.04406 0.04511 -4.61202 X63 8.39291 0.00000 0.00000 0.01430 0.01431 8.40722 Y63 9.00323 0.00000 0.00000 -0.00710 -0.00709 8.99615 Z63 -1.07696 0.00001 0.00000 0.05700 0.05842 -1.01853 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.061453 0.001800 NO RMS Displacement 0.021811 0.001200 NO Predicted change in Energy=-2.071112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830449 -0.114810 0.136908 2 8 0 3.861765 -1.031579 -0.169107 3 6 0 1.561252 -0.968081 0.243971 4 8 0 2.034294 -2.295960 0.142583 5 6 0 -0.533436 -1.874982 -0.763616 6 8 0 -1.808974 -1.439643 -1.169492 7 6 0 -0.760809 -2.312204 0.692433 8 8 0 -2.155502 -2.544994 0.771496 9 6 0 -0.396297 -1.173117 1.634580 10 8 0 0.956273 -0.732403 1.488874 11 6 0 3.806356 -2.470595 1.784664 12 6 0 4.041864 -3.367775 -0.576569 13 6 0 3.452967 -2.296073 0.312070 14 6 0 -2.730432 -2.299443 -0.516871 15 6 0 -2.888446 -3.615822 -1.270738 16 6 0 -4.038155 -1.568993 -0.336645 17 1 0 2.762667 0.614206 -0.667524 18 1 0 3.004533 0.393174 1.089715 19 1 0 -0.194792 -2.720937 -1.370331 20 1 0 -0.207155 -3.220452 0.931892 21 1 0 -1.081937 -0.348213 1.415499 22 1 0 -0.523025 -1.463201 2.677511 23 1 0 3.432207 -3.430721 2.145364 24 1 0 3.355068 -1.678166 2.384026 25 1 0 4.890403 -2.442446 1.912216 26 1 0 3.693723 -4.352754 -0.261036 27 1 0 5.131392 -3.345031 -0.514621 28 1 0 3.734235 -3.187626 -1.607411 29 1 0 -3.303955 -3.429058 -2.263202 30 1 0 -3.566556 -4.272514 -0.722667 31 1 0 -1.931229 -4.129076 -1.380223 32 1 0 -4.458231 -1.299781 -1.307307 33 1 0 -3.866781 -0.665552 0.244117 34 1 0 -4.750875 -2.206667 0.189643 35 8 0 0.166482 0.562181 -1.131355 36 6 0 -0.026026 2.039229 0.310441 37 6 0 -1.195741 2.148931 -0.406845 38 6 0 0.562568 -0.807332 -0.921540 39 8 0 1.088743 -0.712926 -2.129353 40 1 0 -0.056960 1.573344 1.289504 41 1 0 -1.142833 2.615583 -1.384824 42 6 0 -2.541881 1.874563 0.067153 43 6 0 -3.599170 1.973221 -0.848056 44 6 0 -2.840010 1.651608 1.420504 45 6 0 -4.914650 1.848577 -0.428405 46 1 0 -3.379714 2.156865 -1.894302 47 6 0 -4.155327 1.523431 1.836673 48 1 0 -2.048758 1.617962 2.159923 49 6 0 -5.195444 1.624806 0.915324 50 1 0 -5.720774 1.928884 -1.147838 51 1 0 -4.372847 1.359623 2.885496 52 1 0 -6.222914 1.533368 1.247592 53 6 0 1.211049 2.772158 0.025422 54 6 0 2.080324 3.033558 1.087360 55 6 0 1.556226 3.209444 -1.258239 56 6 0 3.268993 3.720498 0.876280 57 1 0 1.824466 2.689215 2.083915 58 6 0 2.747234 3.885660 -1.468698 59 1 0 0.911343 2.988444 -2.099966 60 6 0 3.606753 4.144689 -0.402861 61 1 0 3.934008 3.915655 1.709331 62 1 0 3.011555 4.208798 -2.468898 63 1 0 4.537817 4.672798 -0.572966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1749628 0.1252704 0.0860332 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3797.5612418438 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3797.4967767140 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= 63. 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= 774 RedAO= T EigKep= 1.67D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000647 -0.000234 0.001387 Ang= 0.18 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45606603. Iteration 1 A*A^-1 deviation from unit magnitude is 1.49D-14 for 3883. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3881 112. Iteration 1 A^-1*A deviation from unit magnitude is 1.49D-14 for 3883. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3860 198. Error on total polarization charges = 0.01470 SCF Done: E(RwB97XD) = -1535.14599394 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019699 0.000011814 0.000008555 2 8 -0.000033868 -0.000032139 0.000015821 3 6 -0.000009071 0.000017185 0.000006378 4 8 0.000037969 0.000022342 0.000000836 5 6 -0.000009274 0.000005125 0.000025164 6 8 -0.000001574 -0.000027800 0.000059639 7 6 -0.000029545 0.000005857 -0.000041153 8 8 0.000040063 0.000026051 -0.000040451 9 6 0.000019438 0.000005100 0.000005037 10 8 -0.000042522 -0.000020378 -0.000031780 11 6 0.000005402 -0.000008234 -0.000025404 12 6 0.000005018 -0.000001882 -0.000010355 13 6 -0.000000396 0.000002619 0.000002617 14 6 0.000025541 0.000019748 0.000011308 15 6 -0.000007234 -0.000019561 -0.000012093 16 6 -0.000003701 -0.000053909 -0.000008730 17 1 -0.000008862 -0.000009376 0.000021980 18 1 -0.000009194 -0.000011281 -0.000036246 19 1 -0.000011871 0.000007754 0.000013269 20 1 -0.000013463 0.000007716 -0.000011285 21 1 0.000019305 -0.000002270 0.000012290 22 1 0.000012470 0.000015382 -0.000053015 23 1 0.000011679 0.000019213 -0.000012904 24 1 0.000000937 -0.000000925 -0.000013839 25 1 -0.000027581 -0.000003738 -0.000010183 26 1 0.000010105 0.000017700 -0.000010342 27 1 -0.000029955 -0.000003601 -0.000005859 28 1 0.000006648 0.000000365 0.000027875 29 1 0.000013983 -0.000008112 0.000037146 30 1 0.000028492 0.000025920 -0.000018838 31 1 -0.000025830 0.000007427 -0.000000750 32 1 0.000015796 -0.000012291 0.000034003 33 1 -0.000006090 0.000001103 0.000017790 34 1 0.000033965 0.000023130 -0.000015823 35 8 0.000041881 -0.000100406 -0.000160426 36 6 -0.000176636 0.000214949 0.000093286 37 6 0.000248708 -0.000172286 0.000038860 38 6 -0.000015274 -0.000031264 -0.000072580 39 8 -0.000094336 0.000014805 0.000133791 40 1 -0.000004589 0.000017514 -0.000025775 41 1 0.000004957 0.000016983 0.000025877 42 6 -0.000108144 -0.000012101 0.000115069 43 6 0.000061420 -0.000005257 0.000038159 44 6 0.000009876 0.000031587 -0.000148087 45 6 -0.000014751 -0.000048149 0.000179956 46 1 -0.000019864 -0.000044899 0.000182062 47 6 -0.000057555 0.000018653 -0.000041886 48 1 -0.000051710 0.000006608 -0.000078814 49 6 0.000092435 0.000035290 -0.000145017 50 1 0.000061170 -0.000015867 0.000088247 51 1 0.000023421 0.000038335 -0.000183593 52 1 0.000047244 0.000014959 -0.000043874 53 6 -0.000020150 0.000000548 -0.000001900 54 6 0.000001859 -0.000002815 0.000001894 55 6 0.000011706 0.000004105 0.000007484 56 6 -0.000008727 -0.000003109 -0.000007668 57 1 0.000005428 0.000006946 -0.000029102 58 6 0.000002205 0.000004362 0.000020464 59 1 0.000018433 0.000013502 0.000026990 60 6 -0.000023500 -0.000011908 0.000011036 61 1 -0.000013721 -0.000004857 -0.000013723 62 1 -0.000004490 -0.000005368 0.000038159 63 1 -0.000014377 -0.000006912 0.000010459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248708 RMS 0.000052685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13646 0.00007 0.00025 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00083 0.00113 0.00122 Eigenvalues --- 0.00142 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00272 0.00285 0.00337 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00783 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01445 0.01493 0.01509 Eigenvalues --- 0.01620 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03093 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03747 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05933 0.05987 0.06151 Eigenvalues --- 0.06286 0.06395 0.06476 0.06835 0.07032 Eigenvalues --- 0.07356 0.07463 0.07584 0.07737 0.08300 Eigenvalues --- 0.08493 0.08751 0.08847 0.09358 0.09646 Eigenvalues --- 0.09794 0.09962 0.10170 0.10306 0.10340 Eigenvalues --- 0.10539 0.10583 0.10766 0.11278 0.11590 Eigenvalues --- 0.11670 0.12305 0.12471 0.12797 0.13227 Eigenvalues --- 0.13511 0.13870 0.14942 0.15609 0.16463 Eigenvalues --- 0.16631 0.17102 0.17706 0.17953 0.18343 Eigenvalues --- 0.18450 0.18592 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20956 0.21855 0.22053 0.22409 Eigenvalues --- 0.22584 0.23899 0.24702 0.25285 0.25540 Eigenvalues --- 0.26457 0.28114 0.30438 0.30503 0.30737 Eigenvalues --- 0.34220 0.36510 0.37135 0.38677 0.40358 Eigenvalues --- 0.42947 0.43183 0.44568 0.45467 0.45661 Eigenvalues --- 0.46141 0.51515 0.54390 0.55180 0.56212 Eigenvalues --- 0.56778 0.58820 0.60847 0.61768 0.64254 Eigenvalues --- 0.64430 0.66888 0.68346 0.68640 0.70845 Eigenvalues --- 0.71000 0.74376 0.74570 0.76401 0.78152 Eigenvalues --- 0.78566 0.79374 0.79737 0.80211 0.80577 Eigenvalues --- 0.82835 0.83649 0.84016 0.84697 0.85254 Eigenvalues --- 0.85829 0.86103 0.86485 0.88180 0.89404 Eigenvalues --- 0.89935 0.90508 0.91950 0.93905 0.94617 Eigenvalues --- 0.98042 1.01778 1.02024 1.02422 1.10737 Eigenvalues --- 1.10942 1.13327 1.13745 1.24763 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55063 0.49877 -0.33145 -0.30415 -0.30084 Z38 Z36 X36 X39 Y37 1 -0.17853 -0.16133 0.16108 0.11944 -0.11827 RFO step: Lambda0=5.437573202D-07 Lambda=-2.23432159D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 TrRot= -0.000536 0.000308 -0.000278 0.617005 -0.000137 -0.617037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34873 -0.00002 0.00000 0.00009 -0.00048 5.34825 Y1 -0.11747 0.00001 0.00000 0.00459 0.00471 -0.11277 Z1 0.26607 0.00001 0.00000 -0.02694 -0.02662 0.23944 X2 7.33095 -0.00003 0.00000 -0.00453 -0.00509 7.32587 Y2 -1.80975 -0.00003 0.00000 0.00319 0.00329 -1.80646 Z2 -0.31786 0.00002 0.00000 -0.03850 -0.03810 -0.35596 X3 2.98062 -0.00001 0.00000 0.00048 -0.00016 2.98046 Y3 -1.77578 0.00002 0.00000 0.00604 0.00621 -1.76956 Z3 0.45453 0.00001 0.00000 -0.01095 -0.01104 0.44350 X4 3.92190 0.00004 0.00000 -0.00129 -0.00199 3.91991 Y4 -4.26677 0.00002 0.00000 0.00505 0.00521 -4.26156 Z4 0.25082 0.00000 0.00000 -0.00984 -0.01002 0.24080 X5 -0.94117 -0.00001 0.00000 -0.00871 -0.00920 -0.95037 Y5 -3.55292 0.00001 0.00000 0.00213 0.00258 -3.55034 Z5 -1.46709 0.00003 0.00000 0.01293 0.01226 -1.45483 X6 -3.36514 0.00000 0.00000 -0.01349 -0.01387 -3.37900 Y6 -2.77138 -0.00003 0.00000 -0.00261 -0.00202 -2.77340 Z6 -2.23442 0.00006 0.00000 0.02307 0.02219 -2.21223 X7 -1.36057 -0.00003 0.00000 0.00564 0.00482 -1.35575 Y7 -4.40245 0.00001 0.00000 0.00794 0.00819 -4.39427 Z7 1.27893 -0.00004 0.00000 0.01703 0.01625 1.29517 X8 -3.98771 0.00004 0.00000 0.00664 0.00578 -3.98193 Y8 -4.89260 0.00003 0.00000 0.00703 0.00735 -4.88525 Z8 1.42051 -0.00004 0.00000 0.03143 0.03032 1.45083 X9 -0.71575 0.00002 0.00000 0.01422 0.01327 -0.70249 Y9 -2.24733 0.00001 0.00000 0.01161 0.01170 -2.23563 Z9 3.07266 0.00001 0.00000 0.00950 0.00896 3.08162 X10 1.82466 -0.00004 0.00000 0.01247 0.01158 1.83624 Y10 -1.36512 -0.00002 0.00000 0.01187 0.01189 -1.35323 Z10 2.80716 -0.00003 0.00000 -0.00612 -0.00630 2.80086 X11 7.27021 0.00001 0.00000 0.02033 0.01928 7.28949 Y11 -4.55119 -0.00001 0.00000 0.01002 0.00983 -4.54136 Z11 3.35885 -0.00003 0.00000 -0.03316 -0.03298 3.32587 X12 7.75566 0.00001 0.00000 -0.01129 -0.01190 7.74377 Y12 -6.21298 0.00000 0.00000 0.00188 0.00202 -6.21096 Z12 -1.11167 -0.00001 0.00000 -0.03375 -0.03366 -1.14533 X13 6.60171 0.00000 0.00000 0.00102 0.00029 6.60200 Y13 -4.21843 0.00000 0.00000 0.00510 0.00515 -4.21329 Z13 0.57657 0.00000 0.00000 -0.02910 -0.02897 0.54760 X14 -5.07799 0.00003 0.00000 -0.00403 -0.00460 -5.08259 Y14 -4.43545 0.00002 0.00000 -0.00424 -0.00369 -4.43914 Z14 -1.01375 0.00001 0.00000 0.03422 0.03302 -0.98073 X15 -5.32704 -0.00001 0.00000 -0.00218 -0.00268 -5.32972 Y15 -6.92021 -0.00002 0.00000 -0.00957 -0.00890 -6.92911 Z15 -2.45275 -0.00001 0.00000 0.04279 0.04136 -2.41139 X16 -7.57538 0.00000 0.00000 -0.00708 -0.00765 -7.58302 Y16 -3.10367 -0.00005 0.00000 -0.01195 -0.01135 -3.11502 Z16 -0.67055 -0.00001 0.00000 0.03977 0.03840 -0.63215 X17 5.19772 -0.00001 0.00000 -0.00884 -0.00919 5.18853 Y17 1.26600 -0.00001 0.00000 0.00392 0.00416 1.27016 Z17 -1.24667 0.00002 0.00000 -0.02661 -0.02621 -1.27288 X18 5.65612 -0.00001 0.00000 0.01210 0.01137 5.66748 Y18 0.83840 -0.00001 0.00000 0.00535 0.00531 0.84371 Z18 2.07258 -0.00004 0.00000 -0.02949 -0.02906 2.04352 X19 -0.26909 -0.00001 0.00000 -0.01324 -0.01365 -0.28274 Y19 -5.13281 0.00001 0.00000 -0.00027 0.00026 -5.13255 Z19 -2.62118 0.00001 0.00000 0.01370 0.01298 -2.60819 X20 -0.28313 -0.00001 0.00000 0.00870 0.00777 -0.27536 Y20 -6.10135 0.00001 0.00000 0.00937 0.00955 -6.09180 Z20 1.72403 -0.00001 0.00000 0.01493 0.01414 1.73816 X21 -2.03968 0.00002 0.00000 0.01107 0.01021 -2.02947 Y21 -0.71080 0.00000 0.00000 0.01037 0.01053 -0.70026 Z21 2.66468 0.00001 0.00000 0.01438 0.01382 2.67850 X22 -0.94871 0.00001 0.00000 0.02540 0.02420 -0.92450 Y22 -2.81092 0.00002 0.00000 0.01501 0.01495 -2.79597 Z22 5.03994 -0.00005 0.00000 0.01175 0.01115 5.05109 X23 6.59607 0.00001 0.00000 0.02516 0.02397 6.62003 Y23 -6.38231 0.00002 0.00000 0.01116 0.01093 -6.37138 Z23 4.02894 -0.00001 0.00000 -0.02525 -0.02530 4.00364 X24 6.38722 0.00000 0.00000 0.02780 0.02667 6.41389 Y24 -3.07636 0.00000 0.00000 0.01199 0.01173 -3.06462 Z24 4.49804 -0.00001 0.00000 -0.02986 -0.02966 4.46837 X25 9.31693 -0.00003 0.00000 0.02202 0.02094 9.33787 Y25 -4.46089 0.00000 0.00000 0.01079 0.01051 -4.45038 Z25 3.60436 -0.00001 0.00000 -0.04732 -0.04690 3.55745 X26 7.13171 0.00001 0.00000 -0.00841 -0.00915 7.12256 Y26 -8.08965 0.00002 0.00000 0.00312 0.00324 -8.08642 Z26 -0.52709 -0.00001 0.00000 -0.02678 -0.02691 -0.55400 X27 9.81317 -0.00003 0.00000 -0.01040 -0.01102 9.80215 Y27 -6.13200 0.00000 0.00000 0.00094 0.00101 -6.13099 Z27 -0.99017 -0.00001 0.00000 -0.04772 -0.04739 -1.03755 X28 7.17181 0.00001 0.00000 -0.02414 -0.02452 7.14729 Y28 -5.87263 0.00000 0.00000 -0.00068 -0.00035 -5.87299 Z28 -3.05894 0.00003 0.00000 -0.03036 -0.03031 -3.08925 X29 -6.11510 0.00001 0.00000 -0.00961 -0.00989 -6.12499 Y29 -6.57159 -0.00001 0.00000 -0.01758 -0.01673 -6.58833 Z29 -4.32785 0.00004 0.00000 0.04448 0.04299 -4.28485 X30 -6.58695 0.00003 0.00000 0.00459 0.00394 -6.58301 Y30 -8.19079 0.00003 0.00000 -0.00944 -0.00881 -8.19960 Z30 -1.42658 -0.00002 0.00000 0.05116 0.04949 -1.37708 X31 -3.49986 -0.00003 0.00000 -0.00081 -0.00131 -3.50117 Y31 -7.85481 0.00001 0.00000 -0.00591 -0.00528 -7.86008 Z31 -2.66135 0.00000 0.00000 0.03937 0.03807 -2.62327 X32 -8.37507 0.00002 0.00000 -0.01663 -0.01697 -8.39205 Y32 -2.59968 -0.00001 0.00000 -0.02147 -0.02069 -2.62037 Z32 -2.50359 0.00003 0.00000 0.04139 0.03996 -2.46363 X33 -7.28578 -0.00001 0.00000 -0.00872 -0.00935 -7.29514 Y33 -1.39680 0.00000 0.00000 -0.00701 -0.00650 -1.40330 Z33 0.43706 0.00002 0.00000 0.03251 0.03131 0.46837 X34 -8.90127 0.00003 0.00000 0.00167 0.00095 -8.90032 Y34 -4.33932 0.00002 0.00000 -0.01338 -0.01281 -4.35213 Z34 0.31453 -0.00002 0.00000 0.04972 0.04810 0.36263 X35 0.29606 0.00004 0.00000 -0.01064 -0.01090 0.28516 Y35 1.08049 -0.00010 0.00000 0.00255 0.00302 1.08351 Z35 -2.13372 -0.00016 0.00000 -0.00253 -0.00269 -2.13641 X36 -0.12538 -0.00018 0.00000 -0.00355 -0.00403 -0.12941 Y36 3.84910 0.00021 0.00000 0.00429 0.00456 3.85365 Z36 0.60559 0.00009 0.00000 0.00742 0.00744 0.61303 X37 -2.33670 0.00025 0.00000 0.00614 0.00582 -2.33088 Y37 4.02244 -0.00017 0.00000 -0.00621 -0.00576 4.01668 Z37 -0.75321 0.00004 0.00000 -0.00968 -0.00990 -0.76312 X38 1.09227 -0.00002 0.00000 -0.01009 -0.01048 1.08179 Y38 -1.49518 -0.00003 0.00000 0.00137 0.00178 -1.49341 Z38 -1.75009 -0.00007 0.00000 -0.00273 -0.00301 -1.75310 X39 2.08749 -0.00009 0.00000 -0.02078 -0.02091 2.06658 Y39 -1.28538 0.00001 0.00000 -0.00503 -0.00447 -1.28985 Z39 -4.02946 0.00013 0.00000 -0.00716 -0.00731 -4.03678 X40 -0.17086 0.00000 0.00000 -0.01510 -0.01582 -0.18668 Y40 2.95743 0.00002 0.00000 0.00592 0.00604 2.96347 Z40 2.45071 -0.00003 0.00000 0.00784 0.00777 2.45849 X41 -2.24973 0.00000 0.00000 0.01520 0.01512 -2.23461 Y41 4.91633 0.00002 0.00000 -0.00794 -0.00735 4.90898 Z41 -2.59619 0.00003 0.00000 -0.00992 -0.01006 -2.60625 X42 -4.87207 -0.00011 0.00000 0.00081 0.00038 -4.87170 Y42 3.45128 -0.00001 0.00000 -0.00552 -0.00506 3.44622 Z42 0.13443 0.00012 0.00000 -0.02231 -0.02286 0.11157 X43 -6.86986 0.00006 0.00000 0.01184 0.01160 -6.85826 Y43 3.60984 -0.00001 0.00000 -0.01917 -0.01851 3.59133 Z43 -1.59808 0.00004 0.00000 -0.03572 -0.03648 -1.63455 X44 -5.43239 0.00001 0.00000 -0.01449 -0.01523 -5.44762 Y44 3.00516 0.00003 0.00000 0.01133 0.01160 3.01676 Z44 2.68836 -0.00015 0.00000 -0.02325 -0.02390 2.66446 X45 -9.35242 -0.00001 0.00000 0.00704 0.00671 -9.34571 Y45 3.32323 -0.00005 0.00000 -0.01389 -0.01320 3.31003 Z45 -0.81144 0.00018 0.00000 -0.04913 -0.05019 -0.86163 X46 -6.45791 -0.00002 0.00000 0.02402 0.02402 -6.43390 Y46 3.97566 -0.00004 0.00000 -0.03324 -0.03243 3.94323 Z46 -3.57238 0.00018 0.00000 -0.03553 -0.03621 -3.60860 X47 -7.91450 -0.00006 0.00000 -0.01948 -0.02031 -7.93481 Y47 2.71191 0.00002 0.00000 0.01794 0.01823 2.73015 Z47 3.46837 -0.00004 0.00000 -0.03627 -0.03722 3.43115 X48 -3.93891 -0.00005 0.00000 -0.02293 -0.02383 -3.96274 Y48 2.96185 0.00001 0.00000 0.01995 0.02006 2.98191 Z48 4.08833 -0.00008 0.00000 -0.01405 -0.01453 4.07380 X49 -9.87992 0.00009 0.00000 -0.00874 -0.00936 -9.88928 Y49 2.87628 0.00004 0.00000 0.00590 0.00640 2.88268 Z49 1.72436 -0.00015 0.00000 -0.04922 -0.05037 1.67399 X50 -10.87572 0.00006 0.00000 0.01548 0.01530 -10.86042 Y50 3.45396 -0.00002 0.00000 -0.02430 -0.02346 3.43050 Z50 -2.17321 0.00009 0.00000 -0.05947 -0.06069 -2.23391 X51 -8.32350 0.00002 0.00000 -0.03149 -0.03256 -8.35606 Y51 2.38362 0.00004 0.00000 0.03212 0.03227 2.41589 Z51 5.44777 -0.00018 0.00000 -0.03662 -0.03765 5.41012 X52 -11.81918 0.00005 0.00000 -0.01263 -0.01333 -11.83251 Y52 2.66355 0.00001 0.00000 0.01125 0.01176 2.67531 Z52 2.34733 -0.00004 0.00000 -0.05971 -0.06110 2.28622 X53 2.18696 -0.00002 0.00000 0.00090 0.00052 2.18748 Y53 5.28078 0.00000 0.00000 -0.00069 -0.00046 5.28031 Z53 0.07946 0.00000 0.00000 0.01978 0.02016 0.09962 X54 3.81619 0.00000 0.00000 -0.00263 -0.00321 3.81298 Y54 5.79428 0.00000 0.00000 -0.01624 -0.01623 5.77805 Z54 2.09229 0.00000 0.00000 0.02696 0.02757 2.11986 X55 2.82830 0.00001 0.00000 0.01020 0.01012 2.83842 Y55 6.13278 0.00000 0.00000 0.00979 0.01018 6.14297 Z55 -2.34035 0.00001 0.00000 0.02572 0.02625 -2.31410 X56 6.03843 -0.00001 0.00000 0.00242 0.00192 6.04035 Y56 7.13656 0.00000 0.00000 -0.02104 -0.02107 7.11549 Z56 1.70521 -0.00001 0.00000 0.04017 0.04113 1.74634 X57 3.34136 0.00001 0.00000 -0.00974 -0.01056 3.33080 Y57 5.12407 0.00001 0.00000 -0.02491 -0.02503 5.09905 Z57 3.97087 -0.00003 0.00000 0.02206 0.02256 3.99343 X58 5.05534 0.00000 0.00000 0.01542 0.01543 5.07077 Y58 7.45489 0.00000 0.00000 0.00465 0.00501 7.45989 Z58 -2.72636 0.00002 0.00000 0.03886 0.03974 -2.68661 X59 1.62079 0.00002 0.00000 0.01311 0.01320 1.63398 Y59 5.70125 0.00001 0.00000 0.02287 0.02344 5.72468 Z59 -3.93576 0.00003 0.00000 0.01997 0.02033 -3.91543 X60 6.66621 -0.00002 0.00000 0.01143 0.01123 6.67744 Y60 7.96352 -0.00001 0.00000 -0.01076 -0.01061 7.95291 Z60 -0.70622 0.00001 0.00000 0.04603 0.04714 -0.65908 X61 7.28493 -0.00001 0.00000 -0.00069 -0.00136 7.28357 Y61 7.52008 0.00000 0.00000 -0.03296 -0.03315 7.48693 Z61 3.28403 -0.00001 0.00000 0.04553 0.04666 3.33069 X62 5.54693 0.00000 0.00000 0.02265 0.02289 5.56982 Y62 8.08536 -0.00001 0.00000 0.01308 0.01357 8.09894 Z62 -4.61202 0.00004 0.00000 0.04359 0.04459 -4.56743 X63 8.40722 -0.00001 0.00000 0.01540 0.01527 8.42249 Y63 8.99615 -0.00001 0.00000 -0.01440 -0.01429 8.98185 Z63 -1.01853 0.00001 0.00000 0.05611 0.05749 -0.96104 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.061103 0.001800 NO RMS Displacement 0.021812 0.001200 NO Predicted change in Energy=-1.124587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830634 -0.116586 0.121641 2 8 0 3.857997 -1.035968 -0.189817 3 6 0 1.560482 -0.967051 0.238763 4 8 0 2.030594 -2.296244 0.139381 5 6 0 -0.540849 -1.874006 -0.754124 6 8 0 -1.818498 -1.439720 -1.154576 7 6 0 -0.760553 -2.306182 0.704690 8 8 0 -2.155012 -2.537275 0.792280 9 6 0 -0.389390 -1.164651 1.641273 10 8 0 0.962814 -0.725996 1.486167 11 6 0 3.814591 -2.469144 1.768506 12 6 0 4.030920 -3.373527 -0.591979 13 6 0 3.450538 -2.298290 0.298047 14 6 0 -2.735919 -2.298297 -0.494604 15 6 0 -2.895260 -3.618175 -1.242237 16 6 0 -4.044181 -1.569744 -0.311721 17 1 0 2.758828 0.611287 -0.683467 18 1 0 3.012244 0.392570 1.072381 19 1 0 -0.206135 -2.722411 -1.359532 20 1 0 -0.206487 -3.214227 0.943895 21 1 0 -1.075595 -0.339620 1.424077 22 1 0 -0.510124 -1.451589 2.685781 23 1 0 3.441776 -3.427706 2.134719 24 1 0 3.368706 -1.674353 2.368828 25 1 0 4.899615 -2.442088 1.888046 26 1 0 3.683024 -4.356960 -0.271406 27 1 0 5.120948 -3.352854 -0.537928 28 1 0 3.716274 -3.195389 -1.621084 29 1 0 -3.314951 -3.436167 -2.233811 30 1 0 -3.570489 -4.273179 -0.688642 31 1 0 -1.938081 -4.131049 -1.353345 32 1 0 -4.469446 -1.306031 -1.281623 33 1 0 -3.872051 -0.663238 0.264003 34 1 0 -4.752971 -2.206547 0.220921 35 8 0 0.161427 0.561869 -1.133332 36 6 0 -0.024497 2.041839 0.311994 37 6 0 -1.189381 2.146654 -0.413935 38 6 0 0.555882 -0.808597 -0.922121 39 8 0 1.075927 -0.719721 -2.132591 40 1 0 -0.061770 1.578185 1.291867 41 1 0 -1.131450 2.611017 -1.392639 42 6 0 -2.538535 1.875208 0.054320 43 6 0 -3.590417 1.966904 -0.867601 44 6 0 -2.844306 1.663419 1.407535 45 6 0 -4.908390 1.847496 -0.454324 46 1 0 -3.364864 2.141377 -1.914032 47 6 0 -4.162206 1.541176 1.817533 48 1 0 -2.057135 1.634203 2.151492 49 6 0 -5.197047 1.636414 0.889702 50 1 0 -5.710378 1.922464 -1.178943 51 1 0 -4.385705 1.386600 2.866430 52 1 0 -6.226519 1.549718 1.216970 53 6 0 1.215835 2.769970 0.032079 54 6 0 2.083943 3.023233 1.097172 55 6 0 1.566121 3.210647 -1.249174 56 6 0 3.276155 3.705631 0.891726 57 1 0 1.824160 2.675957 2.091709 58 6 0 2.760746 3.882138 -1.454022 59 1 0 0.922212 2.996431 -2.093437 60 6 0 3.618852 4.133130 -0.385026 61 1 0 3.940058 3.894583 1.727126 62 1 0 3.029014 4.208068 -2.452268 63 1 0 4.552686 4.657734 -0.550849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1753421 0.1252713 0.0860265 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3798.2552012185 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3798.1906973401 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= 63. 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= 774 RedAO= T EigKep= 1.67D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000589 -0.000208 0.000744 Ang= 0.11 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45536448. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3384 648. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3412 645. Error on total polarization charges = 0.01469 SCF Done: E(RwB97XD) = -1535.14600527 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016574 0.000013114 0.000015182 2 8 -0.000063761 -0.000028462 0.000029239 3 6 -0.000002085 0.000002514 0.000001374 4 8 0.000077923 0.000020278 0.000010536 5 6 -0.000003681 0.000011927 0.000021476 6 8 0.000004496 -0.000047457 0.000049947 7 6 -0.000025398 0.000017127 -0.000033293 8 8 0.000031831 0.000021497 -0.000039793 9 6 0.000023784 -0.000007926 0.000001334 10 8 -0.000035147 -0.000022541 -0.000040693 11 6 0.000012338 -0.000007003 -0.000036042 12 6 0.000012545 0.000004194 -0.000009105 13 6 -0.000004100 -0.000004694 0.000006629 14 6 0.000036575 0.000011649 0.000001329 15 6 -0.000010225 -0.000005697 -0.000005354 16 6 -0.000020072 -0.000018270 -0.000002786 17 1 -0.000004558 -0.000005312 0.000021104 18 1 -0.000008758 -0.000015102 -0.000036081 19 1 -0.000005400 -0.000000587 0.000007128 20 1 -0.000004231 0.000001197 -0.000006647 21 1 0.000010798 0.000000691 0.000008484 22 1 0.000011032 0.000011842 -0.000047825 23 1 0.000014539 0.000020152 -0.000014276 24 1 0.000005290 -0.000004145 -0.000018706 25 1 -0.000052270 -0.000006435 -0.000011541 26 1 0.000012793 0.000014430 -0.000009600 27 1 -0.000052763 -0.000004571 -0.000003743 28 1 0.000012279 -0.000001586 0.000047317 29 1 0.000013448 -0.000003691 0.000029111 30 1 0.000023045 0.000024419 -0.000015188 31 1 -0.000004917 -0.000000216 -0.000002782 32 1 0.000019312 -0.000011072 0.000036884 33 1 -0.000008624 -0.000003677 0.000011777 34 1 0.000035033 0.000031727 -0.000020033 35 8 -0.000012579 0.000001142 -0.000035879 36 6 -0.000101086 0.000040473 -0.000001710 37 6 0.000127400 -0.000056051 0.000059738 38 6 -0.000015666 0.000020865 -0.000038118 39 8 -0.000026398 -0.000042358 0.000069217 40 1 -0.000012992 0.000030928 -0.000040655 41 1 0.000007255 -0.000004510 0.000041690 42 6 -0.000063434 -0.000026831 0.000045841 43 6 0.000037027 0.000006174 0.000040462 44 6 -0.000006449 0.000024906 -0.000089878 45 6 -0.000006700 -0.000034614 0.000126121 46 1 -0.000011178 -0.000031448 0.000126771 47 6 -0.000047442 0.000021760 -0.000046319 48 1 -0.000052254 0.000002534 -0.000070991 49 6 0.000081135 0.000029373 -0.000087746 50 1 0.000064956 -0.000012667 0.000081763 51 1 0.000012861 0.000028577 -0.000132923 52 1 0.000043242 0.000009683 -0.000027454 53 6 0.000014365 0.000016407 0.000008725 54 6 -0.000008515 0.000001022 -0.000023225 55 6 0.000012898 0.000001368 0.000014808 56 6 -0.000014890 -0.000007054 -0.000019308 57 1 0.000004378 0.000011318 -0.000044313 58 6 0.000009362 -0.000000078 0.000038078 59 1 0.000031365 0.000014888 0.000046418 60 6 -0.000038744 -0.000019597 -0.000003169 61 1 -0.000029094 -0.000009812 -0.000035801 62 1 -0.000006190 -0.000009897 0.000046418 63 1 -0.000027131 -0.000014814 0.000006081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132923 RMS 0.000035167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13646 0.00007 0.00025 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00083 0.00113 0.00122 Eigenvalues --- 0.00142 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00272 0.00285 0.00337 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00783 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01446 0.01493 0.01509 Eigenvalues --- 0.01619 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03093 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03748 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05933 0.05987 0.06151 Eigenvalues --- 0.06286 0.06395 0.06476 0.06834 0.07032 Eigenvalues --- 0.07356 0.07463 0.07584 0.07737 0.08300 Eigenvalues --- 0.08494 0.08752 0.08847 0.09357 0.09646 Eigenvalues --- 0.09794 0.09963 0.10169 0.10306 0.10340 Eigenvalues --- 0.10539 0.10583 0.10766 0.11278 0.11590 Eigenvalues --- 0.11671 0.12305 0.12472 0.12796 0.13227 Eigenvalues --- 0.13510 0.13870 0.14942 0.15609 0.16463 Eigenvalues --- 0.16632 0.17104 0.17705 0.17953 0.18342 Eigenvalues --- 0.18450 0.18592 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20956 0.21855 0.22053 0.22409 Eigenvalues --- 0.22584 0.23899 0.24702 0.25286 0.25539 Eigenvalues --- 0.26457 0.28114 0.30438 0.30503 0.30737 Eigenvalues --- 0.34219 0.36510 0.37137 0.38676 0.40356 Eigenvalues --- 0.42946 0.43185 0.44572 0.45466 0.45662 Eigenvalues --- 0.46141 0.51516 0.54390 0.55179 0.56212 Eigenvalues --- 0.56777 0.58821 0.60847 0.61767 0.64253 Eigenvalues --- 0.64430 0.66888 0.68346 0.68640 0.70845 Eigenvalues --- 0.71000 0.74376 0.74570 0.76401 0.78153 Eigenvalues --- 0.78566 0.79374 0.79736 0.80212 0.80577 Eigenvalues --- 0.82835 0.83650 0.84016 0.84699 0.85254 Eigenvalues --- 0.85831 0.86102 0.86485 0.88180 0.89404 Eigenvalues --- 0.89935 0.90508 0.91949 0.93905 0.94617 Eigenvalues --- 0.98042 1.01777 1.02023 1.02423 1.10735 Eigenvalues --- 1.10940 1.13328 1.13746 1.24763 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55062 0.49876 -0.33146 -0.30414 -0.30087 Z38 Z36 X36 X39 Y37 1 -0.17852 -0.16132 0.16107 0.11941 -0.11829 RFO step: Lambda0=9.736589646D-09 Lambda=-6.90802533D-06. Linear search not attempted -- option 19 set. TrRot= -0.000400 0.000110 -0.000275 0.421225 -0.000113 -0.421235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34825 -0.00002 0.00000 0.00046 0.00004 5.34829 Y1 -0.11277 0.00001 0.00000 0.00420 0.00424 -0.10852 Z1 0.23944 0.00002 0.00000 -0.02129 -0.02102 0.21842 X2 7.32587 -0.00006 0.00000 -0.00304 -0.00341 7.32245 Y2 -1.80646 -0.00003 0.00000 0.00360 0.00365 -1.80282 Z2 -0.35596 0.00003 0.00000 -0.03093 -0.03054 -0.38650 X3 2.98046 0.00000 0.00000 0.00128 0.00082 2.98128 Y3 -1.76956 0.00000 0.00000 0.00481 0.00487 -1.76469 Z3 0.44350 0.00000 0.00000 -0.00890 -0.00895 0.43455 X4 3.91991 0.00008 0.00000 0.00051 0.00004 3.91995 Y4 -4.26156 0.00002 0.00000 0.00428 0.00434 -4.25722 Z4 0.24080 0.00001 0.00000 -0.00823 -0.00830 0.23250 X5 -0.95037 0.00000 0.00000 -0.00578 -0.00607 -0.95644 Y5 -3.55034 0.00001 0.00000 0.00100 0.00119 -3.54915 Z5 -1.45483 0.00002 0.00000 0.01041 0.00988 -1.44496 X6 -3.37900 0.00000 0.00000 -0.00965 -0.00985 -3.38886 Y6 -2.77340 -0.00005 0.00000 -0.00197 -0.00173 -2.77512 Z6 -2.21223 0.00005 0.00000 0.01986 0.01911 -2.19312 X7 -1.35575 -0.00003 0.00000 0.00649 0.00591 -1.34984 Y7 -4.39427 0.00002 0.00000 0.00510 0.00516 -4.38910 Z7 1.29517 -0.00003 0.00000 0.01345 0.01283 1.30801 X8 -3.98193 0.00003 0.00000 0.00766 0.00706 -3.97487 Y8 -4.88525 0.00002 0.00000 0.00318 0.00327 -4.88198 Z8 1.45083 -0.00004 0.00000 0.02530 0.02439 1.47522 X9 -0.70249 0.00002 0.00000 0.01270 0.01196 -0.69053 Y9 -2.23563 -0.00001 0.00000 0.00798 0.00796 -2.22767 Z9 3.08162 0.00000 0.00000 0.00761 0.00716 3.08878 X10 1.83624 -0.00004 0.00000 0.01080 0.01010 1.84633 Y10 -1.35323 -0.00002 0.00000 0.00914 0.00910 -1.34413 Z10 2.80086 -0.00004 0.00000 -0.00518 -0.00532 2.79554 X11 7.28949 0.00001 0.00000 0.01779 0.01701 7.30649 Y11 -4.54136 -0.00001 0.00000 0.00830 0.00817 -4.53319 Z11 3.32587 -0.00004 0.00000 -0.02750 -0.02724 3.29863 X12 7.74377 0.00001 0.00000 -0.00737 -0.00771 7.73605 Y12 -6.21096 0.00000 0.00000 0.00284 0.00292 -6.20803 Z12 -1.14533 -0.00001 0.00000 -0.02797 -0.02774 -1.17307 X13 6.60200 0.00000 0.00000 0.00217 0.00167 6.60366 Y13 -4.21329 0.00000 0.00000 0.00480 0.00482 -4.20847 Z13 0.54760 0.00001 0.00000 -0.02390 -0.02369 0.52390 X14 -5.08259 0.00004 0.00000 -0.00224 -0.00259 -5.08518 Y14 -4.43914 0.00001 0.00000 -0.00284 -0.00263 -4.44177 Z14 -0.98073 0.00000 0.00000 0.02874 0.02774 -0.95299 X15 -5.32972 -0.00001 0.00000 -0.00332 -0.00355 -5.33327 Y15 -6.92911 -0.00001 0.00000 -0.00566 -0.00538 -6.93449 Z15 -2.41139 -0.00001 0.00000 0.03373 0.03259 -2.37880 X16 -7.58302 -0.00002 0.00000 -0.00342 -0.00379 -7.58681 Y16 -3.11502 -0.00002 0.00000 -0.00723 -0.00701 -3.12202 Z16 -0.63215 0.00000 0.00000 0.03621 0.03501 -0.59714 X17 5.18853 0.00000 0.00000 -0.00684 -0.00710 5.18143 Y17 1.27016 -0.00001 0.00000 0.00417 0.00429 1.27445 Z17 -1.27288 0.00002 0.00000 -0.02050 -0.02018 -1.29306 X18 5.66748 -0.00001 0.00000 0.00978 0.00918 5.67667 Y18 0.84371 -0.00002 0.00000 0.00428 0.00424 0.84795 Z18 2.04352 -0.00004 0.00000 -0.02313 -0.02278 2.02074 X19 -0.28274 -0.00001 0.00000 -0.01009 -0.01028 -0.29303 Y19 -5.13255 0.00000 0.00000 -0.00073 -0.00049 -5.13304 Z19 -2.60819 0.00001 0.00000 0.01032 0.00977 -2.59842 X20 -0.27536 0.00000 0.00000 0.00972 0.00908 -0.26628 Y20 -6.09180 0.00000 0.00000 0.00663 0.00666 -6.08514 Z20 1.73816 -0.00001 0.00000 0.01141 0.01083 1.74899 X21 -2.02947 0.00001 0.00000 0.00948 0.00880 -2.02067 Y21 -0.70026 0.00000 0.00000 0.00669 0.00670 -0.69357 Z21 2.67850 0.00001 0.00000 0.01229 0.01177 2.69027 X22 -0.92450 0.00001 0.00000 0.02227 0.02132 -0.90318 Y22 -2.79597 0.00001 0.00000 0.01011 0.01000 -2.78597 Z22 5.05109 -0.00005 0.00000 0.00923 0.00873 5.05982 X23 6.62003 0.00001 0.00000 0.02201 0.02113 6.64116 Y23 -6.37138 0.00002 0.00000 0.00902 0.00887 -6.36251 Z23 4.00364 -0.00001 0.00000 -0.02155 -0.02143 3.98221 X24 6.41389 0.00001 0.00000 0.02372 0.02283 6.43672 Y24 -3.06462 0.00000 0.00000 0.00959 0.00942 -3.05520 Z24 4.46837 -0.00002 0.00000 -0.02464 -0.02439 4.44399 X25 9.33787 -0.00005 0.00000 0.01898 0.01817 9.35604 Y25 -4.45038 -0.00001 0.00000 0.00904 0.00888 -4.44150 Z25 3.55745 -0.00001 0.00000 -0.03896 -0.03848 3.51897 X26 7.12256 0.00001 0.00000 -0.00460 -0.00503 7.11753 Y26 -8.08642 0.00001 0.00000 0.00358 0.00364 -8.08278 Z26 -0.55400 -0.00001 0.00000 -0.02288 -0.02280 -0.57680 X27 9.80215 -0.00005 0.00000 -0.00684 -0.00719 9.79496 Y27 -6.13099 0.00000 0.00000 0.00243 0.00248 -6.12851 Z27 -1.03755 0.00000 0.00000 -0.03911 -0.03866 -1.07622 X28 7.14729 0.00001 0.00000 -0.01765 -0.01779 7.12950 Y28 -5.87299 0.00000 0.00000 0.00118 0.00136 -5.87163 Z28 -3.08925 0.00005 0.00000 -0.02503 -0.02484 -3.11409 X29 -6.12499 0.00001 0.00000 -0.01056 -0.01059 -6.13558 Y29 -6.58833 0.00000 0.00000 -0.01002 -0.00965 -6.59797 Z29 -4.28485 0.00003 0.00000 0.03605 0.03484 -4.25002 X30 -6.58301 0.00002 0.00000 0.00233 0.00198 -6.58103 Y30 -8.19960 0.00002 0.00000 -0.00572 -0.00548 -8.20508 Z30 -1.37708 -0.00002 0.00000 0.04038 0.03905 -1.33804 X31 -3.50117 0.00000 0.00000 -0.00278 -0.00300 -3.50417 Y31 -7.86008 0.00000 0.00000 -0.00343 -0.00317 -7.86325 Z31 -2.62327 0.00000 0.00000 0.02868 0.02769 -2.59559 X32 -8.39205 0.00002 0.00000 -0.01132 -0.01150 -8.40354 Y32 -2.62037 -0.00001 0.00000 -0.01164 -0.01133 -2.63170 Z32 -2.46363 0.00004 0.00000 0.03861 0.03735 -2.42628 X33 -7.29514 -0.00001 0.00000 -0.00294 -0.00341 -7.29855 Y33 -1.40330 0.00000 0.00000 -0.00504 -0.00487 -1.40817 Z33 0.46837 0.00001 0.00000 0.03268 0.03159 0.49996 X34 -8.90032 0.00004 0.00000 0.00300 0.00251 -8.89781 Y34 -4.35213 0.00003 0.00000 -0.00841 -0.00823 -4.36036 Z34 0.36263 -0.00002 0.00000 0.04303 0.04164 0.40427 X35 0.28516 -0.00001 0.00000 -0.00792 -0.00809 0.27706 Y35 1.08351 0.00000 0.00000 0.00058 0.00078 1.08429 Z35 -2.13641 -0.00004 0.00000 -0.00356 -0.00375 -2.14017 X36 -0.12941 -0.00010 0.00000 -0.00481 -0.00523 -0.13463 Y36 3.85365 0.00004 0.00000 0.00171 0.00179 3.85545 Z36 0.61303 0.00000 0.00000 0.00473 0.00462 0.61765 X37 -2.33088 0.00013 0.00000 0.00331 0.00304 -2.32784 Y37 4.01668 -0.00006 0.00000 -0.00444 -0.00427 4.01241 Z37 -0.76312 0.00006 0.00000 -0.00833 -0.00866 -0.77178 X38 1.08179 -0.00002 0.00000 -0.00724 -0.00747 1.07432 Y38 -1.49341 0.00002 0.00000 0.00057 0.00075 -1.49266 Z38 -1.75310 -0.00004 0.00000 -0.00214 -0.00237 -1.75547 X39 2.06658 -0.00003 0.00000 -0.01553 -0.01553 2.05105 Y39 -1.28985 -0.00004 0.00000 -0.00481 -0.00453 -1.29438 Z39 -4.03678 0.00007 0.00000 -0.00584 -0.00596 -4.04274 X40 -0.18668 -0.00001 0.00000 -0.01474 -0.01536 -0.20204 Y40 2.96347 0.00003 0.00000 0.00267 0.00266 2.96613 Z40 2.45849 -0.00004 0.00000 0.00471 0.00455 2.46304 X41 -2.23461 0.00001 0.00000 0.01108 0.01101 -2.22360 Y41 4.90898 0.00000 0.00000 -0.00501 -0.00476 4.90422 Z41 -2.60625 0.00004 0.00000 -0.00799 -0.00827 -2.61452 X42 -4.87170 -0.00006 0.00000 -0.00100 -0.00137 -4.87306 Y42 3.44622 -0.00003 0.00000 -0.00385 -0.00369 3.44253 Z42 0.11157 0.00005 0.00000 -0.01897 -0.01959 0.09198 X43 -6.85826 0.00004 0.00000 0.00809 0.00790 -6.85036 Y43 3.59133 0.00001 0.00000 -0.01529 -0.01503 3.57630 Z43 -1.63455 0.00004 0.00000 -0.02971 -0.03052 -1.66508 X44 -5.44762 -0.00001 0.00000 -0.01355 -0.01419 -5.46181 Y44 3.01676 0.00002 0.00000 0.01113 0.01118 3.02794 Z44 2.66446 -0.00009 0.00000 -0.01969 -0.02038 2.64408 X45 -9.34571 -0.00001 0.00000 0.00430 0.00403 -9.34169 Y45 3.31003 -0.00003 0.00000 -0.01040 -0.01014 3.29988 Z45 -0.86163 0.00013 0.00000 -0.04041 -0.04149 -0.90312 X46 -6.43390 -0.00001 0.00000 0.01806 0.01808 -6.41582 Y46 3.94323 -0.00003 0.00000 -0.02775 -0.02740 3.91583 Z46 -3.60860 0.00013 0.00000 -0.02959 -0.03035 -3.63894 X47 -7.93481 -0.00005 0.00000 -0.01758 -0.01830 -7.95311 Y47 2.73015 0.00002 0.00000 0.01788 0.01792 2.74807 Z47 3.43115 -0.00005 0.00000 -0.02999 -0.03096 3.40019 X48 -3.96274 -0.00005 0.00000 -0.02037 -0.02116 -3.98390 Y48 2.98191 0.00000 0.00000 0.01816 0.01812 3.00003 Z48 4.07380 -0.00007 0.00000 -0.01250 -0.01305 4.06075 X49 -9.88928 0.00008 0.00000 -0.00868 -0.00921 -9.89850 Y49 2.88268 0.00003 0.00000 0.00752 0.00766 2.89034 Z49 1.67399 -0.00009 0.00000 -0.04040 -0.04156 1.63242 X50 -10.86042 0.00006 0.00000 0.01126 0.01114 -10.84929 Y50 3.43050 -0.00001 0.00000 -0.01943 -0.01909 3.41141 Z50 -2.23391 0.00008 0.00000 -0.04867 -0.04991 -2.28381 X51 -8.35606 0.00001 0.00000 -0.02749 -0.02842 -8.38447 Y51 2.41589 0.00003 0.00000 0.03083 0.03078 2.44668 Z51 5.41012 -0.00013 0.00000 -0.03022 -0.03125 5.37887 X52 -11.83251 0.00004 0.00000 -0.01182 -0.01242 -11.84493 Y52 2.67531 0.00001 0.00000 0.01280 0.01294 2.68825 Z52 2.28622 -0.00003 0.00000 -0.04879 -0.05016 2.23606 X53 2.18748 0.00001 0.00000 -0.00090 -0.00125 2.18623 Y53 5.28031 0.00002 0.00000 -0.00246 -0.00238 5.27793 Z53 0.09962 0.00001 0.00000 0.01562 0.01581 0.11544 X54 3.81298 -0.00001 0.00000 -0.00494 -0.00550 3.80748 Y54 5.77805 0.00000 0.00000 -0.01462 -0.01464 5.76340 Z54 2.11986 -0.00002 0.00000 0.02198 0.02237 2.14222 X55 2.83842 0.00001 0.00000 0.00793 0.00783 2.84625 Y55 6.14297 0.00000 0.00000 0.00534 0.00553 6.14849 Z55 -2.31410 0.00001 0.00000 0.02072 0.02103 -2.29307 X56 6.04035 -0.00001 0.00000 -0.00060 -0.00110 6.03925 Y56 7.11549 -0.00001 0.00000 -0.01894 -0.01898 7.09651 Z56 1.74634 -0.00002 0.00000 0.03346 0.03413 1.78047 X57 3.33080 0.00000 0.00000 -0.01181 -0.01256 3.31823 Y57 5.09905 0.00001 0.00000 -0.02108 -0.02120 5.07785 Z57 3.99343 -0.00004 0.00000 0.01779 0.01809 4.01152 X58 5.07077 0.00001 0.00000 0.01238 0.01233 5.08310 Y58 7.45989 0.00000 0.00000 0.00081 0.00099 7.46088 Z58 -2.68661 0.00004 0.00000 0.03214 0.03273 -2.65388 X59 1.63398 0.00003 0.00000 0.01110 0.01116 1.64514 Y59 5.72468 0.00001 0.00000 0.01558 0.01586 5.74054 Z59 -3.91543 0.00005 0.00000 0.01576 0.01592 -3.89951 X60 6.67744 -0.00004 0.00000 0.00808 0.00783 6.68527 Y60 7.95291 -0.00002 0.00000 -0.01138 -0.01131 7.94159 Z60 -0.65908 0.00000 0.00000 0.03846 0.03924 -0.61984 X61 7.28357 -0.00003 0.00000 -0.00397 -0.00464 7.27893 Y61 7.48693 -0.00001 0.00000 -0.02836 -0.02848 7.45844 Z61 3.33069 -0.00004 0.00000 0.03822 0.03904 3.36973 X62 5.56982 -0.00001 0.00000 0.01927 0.01943 5.58924 Y62 8.09894 -0.00001 0.00000 0.00707 0.00733 8.10627 Z62 -4.56743 0.00005 0.00000 0.03619 0.03686 -4.53057 X63 8.42249 -0.00003 0.00000 0.01152 0.01131 8.43380 Y63 8.98185 -0.00001 0.00000 -0.01471 -0.01465 8.96720 Z63 -0.96104 0.00001 0.00000 0.04723 0.04823 -0.91281 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.050158 0.001800 NO RMS Displacement 0.018072 0.001200 NO Predicted change in Energy=-3.681496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831072 -0.114953 0.109631 2 8 0 3.856279 -1.035174 -0.206333 3 6 0 1.561252 -0.964679 0.234601 4 8 0 2.030658 -2.294336 0.136763 5 6 0 -0.544338 -1.874086 -0.746413 6 8 0 -1.824101 -1.441448 -1.141859 7 6 0 -0.757093 -2.302690 0.714484 8 8 0 -2.150952 -2.534397 0.809056 9 6 0 -0.382082 -1.158851 1.646672 10 8 0 0.969141 -0.720041 1.483898 11 6 0 3.824326 -2.464080 1.755222 12 6 0 4.026309 -3.373516 -0.604603 13 6 0 3.451510 -2.296311 0.286657 14 6 0 -2.737544 -2.299675 -0.476011 15 6 0 -2.897994 -3.621738 -1.219599 16 6 0 -4.046259 -1.572954 -0.289456 17 1 0 2.755276 0.612184 -0.695758 18 1 0 3.018033 0.395065 1.058808 19 1 0 -0.212297 -2.724039 -1.351109 20 1 0 -0.201406 -3.209835 0.953333 21 1 0 -1.069909 -0.334534 1.431356 22 1 0 -0.497432 -1.443672 2.692344 23 1 0 3.453692 -3.421835 2.125677 24 1 0 3.381952 -1.667961 2.356391 25 1 0 4.910014 -2.436786 1.868299 26 1 0 3.679808 -4.356173 -0.280231 27 1 0 5.116616 -3.353274 -0.556836 28 1 0 3.705897 -3.197117 -1.632205 29 1 0 -3.321857 -3.442872 -2.209960 30 1 0 -3.570166 -4.276112 -0.661603 31 1 0 -1.940650 -4.133763 -1.333189 32 1 0 -4.476024 -1.312382 -1.258182 33 1 0 -3.873488 -0.664760 0.283415 34 1 0 -4.751605 -2.209746 0.247675 35 8 0 0.157129 0.561004 -1.135717 36 6 0 -0.026340 2.043078 0.312544 37 6 0 -1.187239 2.143991 -0.419997 38 6 0 0.551751 -0.809332 -0.922498 39 8 0 1.066954 -0.724557 -2.135158 40 1 0 -0.068617 1.581037 1.292901 41 1 0 -1.125441 2.606963 -1.399017 42 6 0 -2.538579 1.873599 0.043363 43 6 0 -3.586086 1.958373 -0.883944 44 6 0 -2.850419 1.671303 1.396473 45 6 0 -4.905915 1.842231 -0.475778 46 1 0 -3.355711 2.125042 -1.930527 47 6 0 -4.170277 1.553311 1.801562 48 1 0 -2.066524 1.646508 2.143976 49 6 0 -5.200830 1.642189 0.868506 50 1 0 -5.704556 1.911736 -1.204548 51 1 0 -4.398556 1.406800 2.850530 52 1 0 -6.231828 1.558823 1.191754 53 6 0 1.216082 2.768476 0.037247 54 6 0 2.082337 3.016286 1.105214 55 6 0 1.570783 3.211835 -1.241915 56 6 0 3.276885 3.695950 0.904757 57 1 0 1.819114 2.666705 2.098008 58 6 0 2.767797 3.880484 -1.441793 59 1 0 0.928326 3.002254 -2.088418 60 6 0 3.623916 4.126016 -0.369939 61 1 0 3.939227 3.880692 1.742306 62 1 0 3.039513 4.208602 -2.438355 63 1 0 4.559595 4.648502 -0.531962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1756785 0.1252565 0.0860231 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3798.8549723490 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3798.7904345481 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= 63. 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= 774 RedAO= T EigKep= 1.66D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 -0.000152 0.000102 Ang= 0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45396300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3872. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3382 647. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3872. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2394 1160. Error on total polarization charges = 0.01469 SCF Done: E(RwB97XD) = -1535.14600941 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006432 0.000010614 0.000007455 2 8 -0.000045608 -0.000008921 0.000020512 3 6 0.000000920 -0.000009070 -0.000001743 4 8 0.000053213 0.000010347 0.000009423 5 6 -0.000010588 0.000007112 0.000008247 6 8 0.000011315 -0.000020030 0.000039291 7 6 -0.000014919 0.000005133 -0.000019828 8 8 0.000023391 0.000015015 -0.000028317 9 6 0.000014415 -0.000004137 0.000003850 10 8 -0.000024903 -0.000013969 -0.000022762 11 6 0.000008075 -0.000001948 -0.000022916 12 6 0.000008291 0.000004628 -0.000005123 13 6 -0.000004253 -0.000004120 0.000005832 14 6 0.000020386 0.000008945 0.000003290 15 6 -0.000005385 -0.000007344 -0.000006223 16 6 -0.000006373 0.000001311 -0.000015201 17 1 0.000000590 -0.000006077 0.000013238 18 1 -0.000003603 -0.000011575 -0.000019724 19 1 -0.000004834 0.000002288 0.000006221 20 1 0.000002002 0.000003626 -0.000006478 21 1 0.000012447 -0.000011318 0.000003641 22 1 0.000006618 0.000008113 -0.000029964 23 1 0.000007789 0.000010360 -0.000007709 24 1 0.000007223 -0.000004909 -0.000010573 25 1 -0.000037474 -0.000003637 -0.000007164 26 1 0.000006739 0.000005329 -0.000004320 27 1 -0.000035620 -0.000001853 -0.000001569 28 1 0.000008192 -0.000002799 0.000032775 29 1 0.000009793 -0.000002211 0.000023185 30 1 0.000013858 0.000011863 -0.000012540 31 1 -0.000011454 0.000004715 -0.000000124 32 1 0.000010854 -0.000006016 0.000024802 33 1 0.000009197 -0.000021737 -0.000000031 34 1 0.000015768 0.000013429 -0.000011775 35 8 -0.000005857 -0.000009574 -0.000012529 36 6 -0.000008184 -0.000016269 0.000002468 37 6 -0.000004044 0.000016323 0.000038956 38 6 -0.000008187 0.000024256 -0.000005532 39 8 -0.000005130 -0.000021123 0.000029792 40 1 -0.000008169 0.000024902 -0.000023337 41 1 0.000004058 -0.000012282 0.000013206 42 6 -0.000027472 -0.000020021 0.000030385 43 6 0.000007516 0.000005042 0.000023452 44 6 -0.000015026 0.000016043 -0.000057301 45 6 -0.000006179 -0.000016919 0.000091686 46 1 -0.000010024 -0.000018828 0.000080361 47 6 -0.000019570 0.000014803 -0.000024980 48 1 -0.000029020 0.000007129 -0.000037432 49 6 0.000046884 0.000019549 -0.000067390 50 1 0.000038072 -0.000007270 0.000049745 51 1 0.000012258 0.000018560 -0.000090117 52 1 0.000032278 0.000006482 -0.000019787 53 6 0.000022591 0.000017826 0.000007636 54 6 -0.000003052 0.000003475 -0.000022863 55 6 0.000013012 0.000004085 0.000013389 56 6 -0.000016922 -0.000008100 -0.000014065 57 1 0.000003489 0.000007683 -0.000030853 58 6 0.000003333 -0.000003887 0.000028857 59 1 0.000023150 0.000009678 0.000031621 60 6 -0.000026236 -0.000013225 -0.000006979 61 1 -0.000023018 -0.000008028 -0.000027498 62 1 -0.000005190 -0.000007410 0.000028690 63 1 -0.000024993 -0.000014059 0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091686 RMS 0.000021351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13646 0.00007 0.00024 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00083 0.00113 0.00122 Eigenvalues --- 0.00142 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00272 0.00285 0.00337 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00782 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01446 0.01493 0.01509 Eigenvalues --- 0.01619 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03093 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03748 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05933 0.05987 0.06150 Eigenvalues --- 0.06286 0.06395 0.06476 0.06834 0.07032 Eigenvalues --- 0.07356 0.07462 0.07584 0.07737 0.08300 Eigenvalues --- 0.08494 0.08752 0.08847 0.09357 0.09646 Eigenvalues --- 0.09794 0.09963 0.10169 0.10307 0.10340 Eigenvalues --- 0.10539 0.10583 0.10766 0.11277 0.11590 Eigenvalues --- 0.11671 0.12305 0.12472 0.12795 0.13228 Eigenvalues --- 0.13510 0.13870 0.14943 0.15609 0.16463 Eigenvalues --- 0.16632 0.17105 0.17704 0.17953 0.18342 Eigenvalues --- 0.18451 0.18592 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20956 0.21855 0.22053 0.22409 Eigenvalues --- 0.22584 0.23899 0.24702 0.25287 0.25539 Eigenvalues --- 0.26457 0.28114 0.30438 0.30503 0.30736 Eigenvalues --- 0.34218 0.36510 0.37137 0.38675 0.40355 Eigenvalues --- 0.42946 0.43187 0.44575 0.45466 0.45663 Eigenvalues --- 0.46140 0.51516 0.54390 0.55179 0.56212 Eigenvalues --- 0.56777 0.58821 0.60847 0.61767 0.64253 Eigenvalues --- 0.64430 0.66888 0.68346 0.68640 0.70844 Eigenvalues --- 0.71001 0.74376 0.74570 0.76401 0.78154 Eigenvalues --- 0.78566 0.79374 0.79736 0.80212 0.80577 Eigenvalues --- 0.82835 0.83651 0.84016 0.84700 0.85253 Eigenvalues --- 0.85832 0.86101 0.86485 0.88180 0.89403 Eigenvalues --- 0.89934 0.90508 0.91949 0.93906 0.94617 Eigenvalues --- 0.98043 1.01777 1.02023 1.02423 1.10733 Eigenvalues --- 1.10938 1.13329 1.13746 1.24764 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55062 0.49876 -0.33146 -0.30414 -0.30088 Z38 Z36 X36 X39 Y37 1 -0.17852 -0.16133 0.16107 0.11942 -0.11829 RFO step: Lambda0=2.427330004D-10 Lambda=-1.17124570D-06. Linear search not attempted -- option 19 set. TrRot= -0.000088 -0.000058 -0.000096 -0.156272 -0.000049 0.156281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34829 -0.00001 0.00000 0.00037 0.00027 5.34856 Y1 -0.10852 0.00001 0.00000 0.00144 0.00144 -0.10709 Z1 0.21842 0.00001 0.00000 -0.00592 -0.00576 0.21266 X2 7.32245 -0.00005 0.00000 -0.00068 -0.00073 7.32172 Y2 -1.80282 -0.00001 0.00000 0.00152 0.00153 -1.80129 Z2 -0.38650 0.00002 0.00000 -0.00931 -0.00904 -0.39553 X3 2.98128 0.00000 0.00000 0.00081 0.00072 2.98200 Y3 -1.76469 -0.00001 0.00000 0.00144 0.00141 -1.76328 Z3 0.43455 0.00000 0.00000 -0.00249 -0.00243 0.43212 X4 3.91995 0.00005 0.00000 0.00086 0.00080 3.92076 Y4 -4.25722 0.00001 0.00000 0.00137 0.00135 -4.25587 Z4 0.23250 0.00001 0.00000 -0.00229 -0.00216 0.23033 X5 -0.95644 -0.00001 0.00000 -0.00124 -0.00122 -0.95766 Y5 -3.54915 0.00001 0.00000 0.00028 0.00020 -3.54894 Z5 -1.44496 0.00001 0.00000 0.00315 0.00303 -1.44192 X6 -3.38886 0.00001 0.00000 -0.00270 -0.00266 -3.39151 Y6 -2.77512 -0.00002 0.00000 0.00064 0.00054 -2.77459 Z6 -2.19312 0.00004 0.00000 0.00835 0.00811 -2.18501 X7 -1.34984 -0.00001 0.00000 0.00386 0.00376 -1.34609 Y7 -4.38910 0.00001 0.00000 0.00004 -0.00002 -4.38912 Z7 1.30801 -0.00002 0.00000 0.00364 0.00351 1.31151 X8 -3.97487 0.00002 0.00000 0.00473 0.00462 -3.97025 Y8 -4.88198 0.00002 0.00000 -0.00277 -0.00286 -4.88484 Z8 1.47522 -0.00003 0.00000 0.00754 0.00729 1.48251 X9 -0.69053 0.00001 0.00000 0.00462 0.00441 -0.68612 Y9 -2.22767 0.00000 0.00000 0.00076 0.00072 -2.22695 Z9 3.08878 0.00000 0.00000 0.00247 0.00236 3.09114 X10 1.84633 -0.00002 0.00000 0.00346 0.00325 1.84959 Y10 -1.34413 -0.00001 0.00000 0.00261 0.00259 -1.34154 Z10 2.79554 -0.00002 0.00000 -0.00155 -0.00155 2.79399 X11 7.30649 0.00001 0.00000 0.00644 0.00624 7.31273 Y11 -4.53319 0.00000 0.00000 0.00236 0.00240 -4.53079 Z11 3.29863 -0.00002 0.00000 -0.00883 -0.00854 3.29009 X12 7.73605 0.00001 0.00000 -0.00174 -0.00171 7.73435 Y12 -6.20803 0.00000 0.00000 0.00142 0.00143 -6.20661 Z12 -1.17307 -0.00001 0.00000 -0.00909 -0.00877 -1.18183 X13 6.60366 0.00000 0.00000 0.00128 0.00121 6.60487 Y13 -4.20847 0.00000 0.00000 0.00169 0.00170 -4.20677 Z13 0.52390 0.00001 0.00000 -0.00747 -0.00721 0.51669 X14 -5.08518 0.00002 0.00000 -0.00001 -0.00001 -5.08519 Y14 -4.44177 0.00001 0.00000 -0.00064 -0.00075 -4.44252 Z14 -0.95299 0.00000 0.00000 0.01007 0.00977 -0.94322 X15 -5.33327 -0.00001 0.00000 -0.00241 -0.00232 -5.33559 Y15 -6.93449 -0.00001 0.00000 0.00064 0.00051 -6.93398 Z15 -2.37880 -0.00001 0.00000 0.00836 0.00806 -2.37074 X16 -7.58681 -0.00001 0.00000 0.00050 0.00047 -7.58634 Y16 -3.12202 0.00000 0.00000 -0.00133 -0.00147 -3.12349 Z16 -0.59714 -0.00002 0.00000 0.01620 0.01576 -0.58138 X17 5.18143 0.00000 0.00000 -0.00190 -0.00194 5.17950 Y17 1.27445 -0.00001 0.00000 0.00183 0.00181 1.27626 Z17 -1.29306 0.00001 0.00000 -0.00526 -0.00512 -1.29818 X18 5.67667 0.00000 0.00000 0.00318 0.00299 5.67965 Y18 0.84795 -0.00001 0.00000 0.00095 0.00096 0.84891 Z18 2.02074 -0.00002 0.00000 -0.00626 -0.00610 2.01464 X19 -0.29303 0.00000 0.00000 -0.00384 -0.00375 -0.29678 Y19 -5.13304 0.00000 0.00000 0.00026 0.00018 -5.13286 Z19 -2.59842 0.00001 0.00000 0.00166 0.00159 -2.59683 X20 -0.26628 0.00000 0.00000 0.00628 0.00616 -0.26012 Y20 -6.08514 0.00000 0.00000 0.00120 0.00115 -6.08398 Z20 1.74899 -0.00001 0.00000 0.00210 0.00204 1.75103 X21 -2.02067 0.00001 0.00000 0.00273 0.00252 -2.01815 Y21 -0.69357 -0.00001 0.00000 -0.00014 -0.00020 -0.69377 Z21 2.69027 0.00000 0.00000 0.00477 0.00458 2.69485 X22 -0.90318 0.00001 0.00000 0.00819 0.00788 -0.89530 Y22 -2.78597 0.00001 0.00000 0.00053 0.00050 -2.78547 Z22 5.05982 -0.00003 0.00000 0.00273 0.00261 5.06244 X23 6.64116 0.00001 0.00000 0.00775 0.00753 6.64870 Y23 -6.36251 0.00001 0.00000 0.00255 0.00259 -6.35992 Z23 3.98221 -0.00001 0.00000 -0.00717 -0.00690 3.97531 X24 6.43672 0.00001 0.00000 0.00859 0.00832 6.44504 Y24 -3.05520 0.00000 0.00000 0.00269 0.00272 -3.05247 Z24 4.44399 -0.00001 0.00000 -0.00764 -0.00741 4.43658 X25 9.35604 -0.00004 0.00000 0.00677 0.00655 9.36259 Y25 -4.44150 0.00000 0.00000 0.00239 0.00245 -4.43905 Z25 3.51897 -0.00001 0.00000 -0.01266 -0.01228 3.50669 X26 7.11753 0.00001 0.00000 -0.00043 -0.00041 7.11712 Y26 -8.08278 0.00001 0.00000 0.00149 0.00150 -8.08128 Z26 -0.57680 0.00000 0.00000 -0.00757 -0.00726 -0.58406 X27 9.79496 -0.00004 0.00000 -0.00164 -0.00161 9.79335 Y27 -6.12851 0.00000 0.00000 0.00160 0.00163 -6.12688 Z27 -1.07622 0.00000 0.00000 -0.01298 -0.01256 -1.08877 X28 7.12950 0.00001 0.00000 -0.00538 -0.00526 7.12424 Y28 -5.87163 0.00000 0.00000 0.00098 0.00097 -5.87066 Z28 -3.11409 0.00003 0.00000 -0.00796 -0.00767 -3.12176 X29 -6.13558 0.00001 0.00000 -0.00640 -0.00622 -6.14180 Y29 -6.59797 0.00000 0.00000 0.00220 0.00206 -6.59592 Z29 -4.25002 0.00002 0.00000 0.01039 0.01005 -4.23996 X30 -6.58103 0.00001 0.00000 0.00003 0.00008 -6.58095 Y30 -8.20508 0.00001 0.00000 -0.00051 -0.00064 -8.20572 Z30 -1.33804 -0.00001 0.00000 0.00981 0.00946 -1.32858 X31 -3.50417 -0.00001 0.00000 -0.00270 -0.00258 -3.50675 Y31 -7.86325 0.00000 0.00000 0.00116 0.00104 -7.86221 Z31 -2.59559 0.00000 0.00000 0.00366 0.00346 -2.59213 X32 -8.40354 0.00001 0.00000 -0.00254 -0.00249 -8.40603 Y32 -2.63170 -0.00001 0.00000 0.00145 0.00130 -2.63040 Z32 -2.42628 0.00002 0.00000 0.01841 0.01793 -2.40835 X33 -7.29855 0.00001 0.00000 0.00234 0.00224 -7.29630 Y33 -1.40817 -0.00002 0.00000 -0.00309 -0.00321 -1.41138 Z33 0.49996 0.00000 0.00000 0.01837 0.01794 0.51790 X34 -8.89781 0.00002 0.00000 0.00230 0.00224 -8.89557 Y34 -4.36036 0.00001 0.00000 -0.00282 -0.00296 -4.36332 Z34 0.40427 -0.00001 0.00000 0.01657 0.01608 0.42035 X35 0.27706 -0.00001 0.00000 -0.00188 -0.00187 0.27519 Y35 1.08429 -0.00001 0.00000 -0.00041 -0.00048 1.08381 Z35 -2.14017 -0.00001 0.00000 -0.00172 -0.00181 -2.14197 X36 -0.13463 -0.00001 0.00000 -0.00263 -0.00279 -0.13742 Y36 3.85545 -0.00002 0.00000 -0.00018 -0.00024 3.85521 Z36 0.61765 0.00000 0.00000 0.00037 0.00024 0.61789 X37 -2.32784 0.00000 0.00000 0.00006 -0.00003 -2.32787 Y37 4.01241 0.00002 0.00000 -0.00160 -0.00169 4.01072 Z37 -0.77178 0.00004 0.00000 -0.00381 -0.00405 -0.77583 X38 1.07432 -0.00001 0.00000 -0.00154 -0.00152 1.07280 Y38 -1.49266 0.00002 0.00000 -0.00003 -0.00009 -1.49275 Z38 -1.75547 -0.00001 0.00000 -0.00058 -0.00061 -1.75608 X39 2.05105 -0.00001 0.00000 -0.00357 -0.00345 2.04760 Y39 -1.29438 -0.00002 0.00000 -0.00212 -0.00219 -1.29657 Z39 -4.04274 0.00003 0.00000 -0.00158 -0.00157 -4.04431 X40 -0.20204 -0.00001 0.00000 -0.00634 -0.00657 -0.20861 Y40 2.96613 0.00002 0.00000 0.00043 0.00039 2.96652 Z40 2.46304 -0.00002 0.00000 0.00045 0.00032 2.46336 X41 -2.22360 0.00000 0.00000 0.00281 0.00280 -2.22080 Y41 4.90422 -0.00001 0.00000 -0.00242 -0.00252 4.90170 Z41 -2.61452 0.00001 0.00000 -0.00399 -0.00423 -2.61875 X42 -4.87306 -0.00003 0.00000 -0.00123 -0.00135 -4.87442 Y42 3.44253 -0.00002 0.00000 -0.00108 -0.00118 3.44135 Z42 0.09198 0.00003 0.00000 -0.00711 -0.00747 0.08452 X43 -6.85036 0.00001 0.00000 0.00170 0.00165 -6.84870 Y43 3.57630 0.00001 0.00000 -0.00631 -0.00645 3.56986 Z43 -1.66508 0.00002 0.00000 -0.01054 -0.01100 -1.67607 X44 -5.46181 -0.00002 0.00000 -0.00519 -0.00543 -5.46724 Y44 3.02794 0.00002 0.00000 0.00610 0.00600 3.03394 Z44 2.64408 -0.00006 0.00000 -0.00703 -0.00741 2.63667 X45 -9.34169 -0.00001 0.00000 0.00059 0.00051 -9.34118 Y45 3.29988 -0.00002 0.00000 -0.00406 -0.00422 3.29566 Z45 -0.90312 0.00009 0.00000 -0.01366 -0.01423 -0.91735 X46 -6.41582 -0.00001 0.00000 0.00483 0.00488 -6.41094 Y46 3.91583 -0.00002 0.00000 -0.01215 -0.01230 3.90352 Z46 -3.63894 0.00008 0.00000 -0.01075 -0.01118 -3.65012 X47 -7.95311 -0.00002 0.00000 -0.00641 -0.00668 -7.95979 Y47 2.74807 0.00001 0.00000 0.00928 0.00917 2.75724 Z47 3.40019 -0.00002 0.00000 -0.01001 -0.01051 3.38968 X48 -3.98390 -0.00003 0.00000 -0.00734 -0.00765 -3.99155 Y48 3.00003 0.00001 0.00000 0.00961 0.00955 3.00958 Z48 4.06075 -0.00004 0.00000 -0.00482 -0.00513 4.05562 X49 -9.89850 0.00005 0.00000 -0.00352 -0.00371 -9.90221 Y49 2.89034 0.00002 0.00000 0.00427 0.00413 2.89446 Z49 1.63242 -0.00007 0.00000 -0.01338 -0.01397 1.61845 X50 -10.84929 0.00004 0.00000 0.00283 0.00282 -10.84646 Y50 3.41141 -0.00001 0.00000 -0.00830 -0.00848 3.40292 Z50 -2.28381 0.00005 0.00000 -0.01630 -0.01694 -2.30075 X51 -8.38447 0.00001 0.00000 -0.00956 -0.00993 -8.39440 Y51 2.44668 0.00002 0.00000 0.01548 0.01539 2.46206 Z51 5.37887 -0.00009 0.00000 -0.00988 -0.01040 5.36848 X52 -11.84493 0.00003 0.00000 -0.00447 -0.00469 -11.84962 Y52 2.68825 0.00001 0.00000 0.00672 0.00657 2.69481 Z52 2.23606 -0.00002 0.00000 -0.01587 -0.01655 2.21951 X53 2.18623 0.00002 0.00000 -0.00132 -0.00146 2.18477 Y53 5.27793 0.00002 0.00000 -0.00144 -0.00147 5.27646 Z53 0.11544 0.00001 0.00000 0.00444 0.00441 0.11985 X54 3.80748 0.00000 0.00000 -0.00303 -0.00327 3.80421 Y54 5.76340 0.00000 0.00000 -0.00570 -0.00570 5.75770 Z54 2.14222 -0.00002 0.00000 0.00675 0.00680 2.14902 X55 2.84625 0.00001 0.00000 0.00196 0.00192 2.84817 Y55 6.14849 0.00000 0.00000 0.00134 0.00129 6.14979 Z55 -2.29307 0.00001 0.00000 0.00638 0.00638 -2.28669 X56 6.03925 -0.00002 0.00000 -0.00151 -0.00175 6.03750 Y56 7.09651 -0.00001 0.00000 -0.00730 -0.00729 7.08923 Z56 1.78047 -0.00001 0.00000 0.01098 0.01112 1.79159 X57 3.31823 0.00000 0.00000 -0.00561 -0.00594 3.31230 Y57 5.07785 0.00001 0.00000 -0.00801 -0.00800 5.06985 Z57 4.01152 -0.00003 0.00000 0.00516 0.00518 4.01671 X58 5.08310 0.00000 0.00000 0.00349 0.00346 5.08656 Y58 7.46088 0.00000 0.00000 -0.00030 -0.00033 7.46056 Z58 -2.65388 0.00003 0.00000 0.01058 0.01067 -2.64321 X59 1.64514 0.00002 0.00000 0.00323 0.00328 1.64842 Y59 5.74054 0.00001 0.00000 0.00499 0.00492 5.74545 Z59 -3.89951 0.00003 0.00000 0.00460 0.00454 -3.89497 X60 6.68527 -0.00003 0.00000 0.00177 0.00164 6.68691 Y60 7.94159 -0.00001 0.00000 -0.00466 -0.00466 7.93694 Z60 -0.61984 -0.00001 0.00000 0.01286 0.01303 -0.60681 X61 7.27893 -0.00002 0.00000 -0.00287 -0.00319 7.27574 Y61 7.45844 -0.00001 0.00000 -0.01068 -0.01065 7.44779 Z61 3.36973 -0.00003 0.00000 0.01272 0.01291 3.38264 X62 5.58924 -0.00001 0.00000 0.00606 0.00611 5.59535 Y62 8.10627 -0.00001 0.00000 0.00192 0.00188 8.10815 Z62 -4.53057 0.00003 0.00000 0.01210 0.01221 -4.51836 X63 8.43380 -0.00002 0.00000 0.00298 0.00285 8.43665 Y63 8.96720 -0.00001 0.00000 -0.00591 -0.00590 8.96131 Z63 -0.91281 0.00000 0.00000 0.01609 0.01633 -0.89648 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.017937 0.001800 NO RMS Displacement 0.006359 0.001200 NO Predicted change in Energy=-5.895492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831372 -0.112802 0.106219 2 8 0 3.856427 -1.032581 -0.211392 3 6 0 1.562219 -0.963098 0.233402 4 8 0 2.032280 -2.292592 0.135996 5 6 0 -0.544135 -1.874369 -0.744108 6 8 0 -1.824917 -1.442235 -1.136774 7 6 0 -0.753812 -2.302833 0.717188 8 8 0 -2.147112 -2.536670 0.814072 9 6 0 -0.378835 -1.158180 1.648383 10 8 0 0.971553 -0.717789 1.483186 11 6 0 3.829174 -2.460564 1.750815 12 6 0 4.026979 -3.370994 -0.608894 13 6 0 3.453368 -2.293691 0.282979 14 6 0 -2.736451 -2.301412 -0.469656 15 6 0 -2.897613 -3.623073 -1.213753 16 6 0 -4.045222 -1.575614 -0.279910 17 1 0 2.753934 0.614299 -0.699017 18 1 0 3.019681 0.397290 1.055044 19 1 0 -0.213135 -2.724325 -1.349382 20 1 0 -0.196371 -3.209060 0.955413 21 1 0 -1.068093 -0.334705 1.434136 22 1 0 -0.492040 -1.442916 2.694283 23 1 0 3.459746 -3.418298 2.122465 24 1 0 3.387632 -1.664332 2.352431 25 1 0 4.915030 -2.432717 1.861725 26 1 0 3.681689 -4.353694 -0.283395 27 1 0 5.117331 -3.350136 -0.563320 28 1 0 3.704432 -3.195234 -1.635900 29 1 0 -3.323767 -3.443816 -2.203040 30 1 0 -3.568121 -4.278234 -0.654721 31 1 0 -1.940187 -4.134410 -1.329797 32 1 0 -4.476806 -1.314013 -1.247497 33 1 0 -3.871865 -0.668112 0.293835 34 1 0 -4.749259 -2.213397 0.257691 35 8 0 0.155752 0.560565 -1.136766 36 6 0 -0.028653 2.043104 0.312196 37 6 0 -1.188286 2.142448 -0.422447 38 6 0 0.551250 -0.809315 -0.922600 39 8 0 1.065165 -0.725730 -2.135863 40 1 0 -0.072543 1.581690 1.292737 41 1 0 -1.125383 2.604705 -1.401705 42 6 0 -2.540121 1.871814 0.039407 43 6 0 -3.586294 1.953001 -0.889598 44 6 0 -2.853723 1.673593 1.392631 45 6 0 -4.906585 1.837525 -0.482898 46 1 0 -3.354527 2.116355 -1.936343 47 6 0 -4.174091 1.556762 1.796319 48 1 0 -2.070823 1.651285 2.141205 49 6 0 -5.203326 1.642179 0.861595 50 1 0 -5.704208 1.904156 -1.212974 51 1 0 -4.403774 1.413761 2.845406 52 1 0 -6.234727 1.559704 1.183667 53 6 0 1.214074 2.768365 0.038699 54 6 0 2.079391 3.014675 1.107735 55 6 0 1.570173 3.212970 -1.239623 56 6 0 3.274380 3.694013 0.909182 57 1 0 1.815064 2.664051 2.099833 58 6 0 2.767643 3.881278 -1.437610 59 1 0 0.928426 3.004744 -2.086950 60 6 0 3.622819 4.125250 -0.364699 61 1 0 3.935980 3.877548 1.747535 62 1 0 3.040463 4.210392 -2.433508 63 1 0 4.558857 4.647482 -0.525274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1757933 0.1252488 0.0860222 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3799.0773428814 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3799.0127925457 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= 63. 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= 774 RedAO= T EigKep= 1.66D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 -0.000049 -0.000247 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45349632. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3864. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3868 3424. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3864. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3334 3162. Error on total polarization charges = 0.01469 SCF Done: E(RwB97XD) = -1535.14601019 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000753 0.000002353 0.000001011 2 8 -0.000009716 0.000001308 0.000003849 3 6 0.000001270 -0.000005729 -0.000002314 4 8 0.000011400 0.000001549 0.000003636 5 6 -0.000013616 -0.000001837 -0.000002931 6 8 0.000016515 -0.000002730 0.000016893 7 6 -0.000006783 -0.000009546 -0.000010476 8 8 0.000011809 0.000005934 -0.000007110 9 6 0.000001613 0.000004573 0.000005176 10 8 -0.000011236 -0.000002635 -0.000001319 11 6 0.000001827 0.000001372 -0.000003787 12 6 0.000002991 0.000001152 -0.000002741 13 6 -0.000001444 -0.000001336 0.000001791 14 6 0.000000753 0.000010614 0.000005585 15 6 0.000001415 -0.000012689 -0.000008417 16 6 0.000012119 -0.000007762 -0.000017034 17 1 0.000001298 -0.000000750 0.000000953 18 1 0.000000118 -0.000001679 -0.000001073 19 1 -0.000006404 0.000005953 0.000005928 20 1 0.000000093 0.000007345 -0.000006649 21 1 0.000010514 -0.000012475 0.000000956 22 1 0.000001741 0.000003823 -0.000008887 23 1 0.000000924 0.000000649 -0.000000722 24 1 0.000003317 -0.000002270 -0.000002247 25 1 -0.000009351 -0.000000564 -0.000001432 26 1 0.000001705 0.000001018 -0.000000987 27 1 -0.000009975 -0.000000163 -0.000000381 28 1 0.000002465 -0.000001483 0.000010193 29 1 0.000003725 -0.000002793 0.000011234 30 1 0.000005273 0.000000182 -0.000007297 31 1 -0.000018779 0.000009416 0.000002330 32 1 0.000000297 -0.000001049 0.000004597 33 1 0.000009465 -0.000007245 0.000006628 34 1 -0.000000030 -0.000003577 -0.000002718 35 8 -0.000000710 -0.000011539 -0.000007897 36 6 0.000009086 -0.000010781 0.000005143 37 6 -0.000015123 0.000018635 0.000011940 38 6 -0.000004282 0.000010581 0.000003400 39 8 0.000000575 0.000000557 0.000003893 40 1 -0.000003484 0.000008354 -0.000009496 41 1 0.000002308 -0.000008641 0.000007557 42 6 -0.000009746 -0.000007368 0.000027685 43 6 0.000006409 0.000003470 0.000004985 44 6 -0.000001129 0.000011236 -0.000036205 45 6 -0.000011460 -0.000010609 0.000055012 46 1 -0.000005489 -0.000010304 0.000044539 47 6 -0.000011138 0.000001959 -0.000006694 48 1 -0.000008641 0.000006284 -0.000016704 49 6 0.000019793 0.000009872 -0.000045112 50 1 0.000011705 -0.000003522 0.000021734 51 1 0.000006670 0.000010675 -0.000049834 52 1 0.000008563 0.000003030 -0.000010017 53 6 0.000010038 0.000007481 0.000001580 54 6 -0.000001661 0.000001401 -0.000007729 55 6 0.000003084 0.000000498 0.000006195 56 6 -0.000005308 -0.000002269 -0.000004832 57 1 0.000001235 0.000002902 -0.000010305 58 6 0.000001550 -0.000000767 0.000009534 59 1 0.000006878 0.000003407 0.000009521 60 6 -0.000008326 -0.000004180 -0.000001401 61 1 -0.000007378 -0.000002528 -0.000008807 62 1 -0.000001861 -0.000002275 0.000009104 63 1 -0.000008228 -0.000004488 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055012 RMS 0.000010670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13646 0.00005 0.00023 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00083 0.00113 0.00122 Eigenvalues --- 0.00142 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00272 0.00285 0.00337 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00782 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01446 0.01493 0.01509 Eigenvalues --- 0.01619 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03092 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03748 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05933 0.05987 0.06150 Eigenvalues --- 0.06286 0.06395 0.06476 0.06834 0.07032 Eigenvalues --- 0.07356 0.07462 0.07584 0.07737 0.08300 Eigenvalues --- 0.08494 0.08752 0.08847 0.09357 0.09646 Eigenvalues --- 0.09794 0.09963 0.10169 0.10306 0.10340 Eigenvalues --- 0.10539 0.10583 0.10766 0.11277 0.11590 Eigenvalues --- 0.11671 0.12305 0.12472 0.12795 0.13228 Eigenvalues --- 0.13509 0.13870 0.14943 0.15609 0.16463 Eigenvalues --- 0.16632 0.17106 0.17704 0.17953 0.18341 Eigenvalues --- 0.18451 0.18592 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20956 0.21855 0.22053 0.22409 Eigenvalues --- 0.22584 0.23899 0.24702 0.25287 0.25539 Eigenvalues --- 0.26457 0.28114 0.30438 0.30503 0.30736 Eigenvalues --- 0.34218 0.36509 0.37138 0.38675 0.40354 Eigenvalues --- 0.42946 0.43187 0.44576 0.45466 0.45663 Eigenvalues --- 0.46140 0.51516 0.54390 0.55179 0.56212 Eigenvalues --- 0.56776 0.58821 0.60847 0.61767 0.64252 Eigenvalues --- 0.64430 0.66888 0.68346 0.68640 0.70844 Eigenvalues --- 0.71001 0.74376 0.74570 0.76401 0.78155 Eigenvalues --- 0.78566 0.79374 0.79736 0.80212 0.80577 Eigenvalues --- 0.82835 0.83651 0.84016 0.84700 0.85253 Eigenvalues --- 0.85832 0.86101 0.86485 0.88180 0.89403 Eigenvalues --- 0.89933 0.90508 0.91949 0.93906 0.94616 Eigenvalues --- 0.98043 1.01776 1.02023 1.02423 1.10732 Eigenvalues --- 1.10938 1.13330 1.13746 1.24764 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55062 0.49876 -0.33145 -0.30414 -0.30087 Z38 Z36 X36 X39 Y37 1 -0.17851 -0.16134 0.16109 0.11944 -0.11828 RFO step: Lambda0=7.426061294D-10 Lambda=-3.25199282D-07. Linear search not attempted -- option 19 set. TrRot= -0.000026 -0.000050 -0.000063 -0.313442 -0.000030 0.313451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34856 0.00000 0.00000 0.00017 0.00014 5.34870 Y1 -0.10709 0.00000 0.00000 0.00086 0.00085 -0.10623 Z1 0.21266 0.00000 0.00000 -0.00309 -0.00300 0.20966 X2 7.32172 -0.00001 0.00000 -0.00031 -0.00031 7.32141 Y2 -1.80129 0.00000 0.00000 0.00090 0.00090 -1.80038 Z2 -0.39553 0.00000 0.00000 -0.00471 -0.00455 -0.40008 X3 2.98200 0.00000 0.00000 0.00037 0.00035 2.98235 Y3 -1.76328 -0.00001 0.00000 0.00082 0.00080 -1.76248 Z3 0.43212 0.00000 0.00000 -0.00137 -0.00133 0.43079 X4 3.92076 0.00001 0.00000 0.00043 0.00043 3.92119 Y4 -4.25587 0.00000 0.00000 0.00081 0.00079 -4.25508 Z4 0.23033 0.00000 0.00000 -0.00125 -0.00116 0.22917 X5 -0.95766 -0.00001 0.00000 -0.00083 -0.00079 -0.95845 Y5 -3.54894 0.00000 0.00000 0.00035 0.00028 -3.54866 Z5 -1.44192 0.00000 0.00000 0.00141 0.00135 -1.44057 X6 -3.39151 0.00002 0.00000 -0.00181 -0.00175 -3.39326 Y6 -2.77459 0.00000 0.00000 0.00106 0.00096 -2.77362 Z6 -2.18501 0.00002 0.00000 0.00533 0.00519 -2.17982 X7 -1.34609 -0.00001 0.00000 0.00262 0.00259 -1.34349 Y7 -4.38912 -0.00001 0.00000 -0.00067 -0.00072 -4.38983 Z7 1.31151 -0.00001 0.00000 0.00146 0.00140 1.31292 X8 -3.97025 0.00001 0.00000 0.00332 0.00329 -3.96696 Y8 -4.88484 0.00001 0.00000 -0.00337 -0.00344 -4.88828 Z8 1.48251 -0.00001 0.00000 0.00371 0.00358 1.48609 X9 -0.68612 0.00000 0.00000 0.00247 0.00238 -0.68374 Y9 -2.22695 0.00000 0.00000 -0.00038 -0.00041 -2.22736 Z9 3.09114 0.00001 0.00000 0.00126 0.00119 3.09234 X10 1.84959 -0.00001 0.00000 0.00163 0.00153 1.85112 Y10 -1.34154 0.00000 0.00000 0.00139 0.00138 -1.34016 Z10 2.79399 0.00000 0.00000 -0.00090 -0.00090 2.79309 X11 7.31273 0.00000 0.00000 0.00316 0.00308 7.31581 Y11 -4.53079 0.00000 0.00000 0.00143 0.00147 -4.52932 Z11 3.29009 0.00000 0.00000 -0.00435 -0.00416 3.28593 X12 7.73435 0.00000 0.00000 -0.00080 -0.00074 7.73361 Y12 -6.20661 0.00000 0.00000 0.00080 0.00081 -6.20580 Z12 -1.18183 0.00000 0.00000 -0.00444 -0.00422 -1.18606 X13 6.60487 0.00000 0.00000 0.00065 0.00064 6.60551 Y13 -4.20677 0.00000 0.00000 0.00100 0.00101 -4.20575 Z13 0.51669 0.00000 0.00000 -0.00373 -0.00356 0.51313 X14 -5.08519 0.00000 0.00000 -0.00009 -0.00006 -5.08524 Y14 -4.44252 0.00001 0.00000 -0.00034 -0.00044 -4.44296 Z14 -0.94322 0.00001 0.00000 0.00574 0.00557 -0.93765 X15 -5.33559 0.00000 0.00000 -0.00227 -0.00217 -5.33777 Y15 -6.93398 -0.00001 0.00000 0.00136 0.00124 -6.93274 Z15 -2.37074 -0.00001 0.00000 0.00317 0.00302 -2.36773 X16 -7.58634 0.00001 0.00000 0.00045 0.00047 -7.58587 Y16 -3.12349 -0.00001 0.00000 -0.00074 -0.00086 -3.12435 Z16 -0.58138 -0.00002 0.00000 0.01088 0.01062 -0.57075 X17 5.17950 0.00000 0.00000 -0.00093 -0.00092 5.17857 Y17 1.27626 0.00000 0.00000 0.00099 0.00097 1.27723 Z17 -1.29818 0.00000 0.00000 -0.00283 -0.00276 -1.30093 X18 5.67965 0.00000 0.00000 0.00156 0.00147 5.68112 Y18 0.84891 0.00000 0.00000 0.00067 0.00069 0.84960 Z18 2.01464 0.00000 0.00000 -0.00326 -0.00317 2.01148 X19 -0.29678 -0.00001 0.00000 -0.00283 -0.00274 -0.29952 Y19 -5.13286 0.00001 0.00000 0.00067 0.00060 -5.13226 Z19 -2.59683 0.00001 0.00000 -0.00016 -0.00019 -2.59702 X20 -0.26012 0.00000 0.00000 0.00467 0.00465 -0.25547 Y20 -6.08398 0.00001 0.00000 0.00032 0.00028 -6.08370 Z20 1.75103 -0.00001 0.00000 0.00007 0.00005 1.75109 X21 -2.01815 0.00001 0.00000 0.00105 0.00095 -2.01720 Y21 -0.69377 -0.00001 0.00000 -0.00113 -0.00117 -0.69493 Z21 2.69485 0.00000 0.00000 0.00285 0.00273 2.69758 X22 -0.89530 0.00000 0.00000 0.00464 0.00449 -0.89081 Y22 -2.78547 0.00000 0.00000 -0.00094 -0.00095 -2.78642 Z22 5.06244 -0.00001 0.00000 0.00131 0.00125 5.06369 X23 6.64870 0.00000 0.00000 0.00372 0.00363 6.65232 Y23 -6.35992 0.00000 0.00000 0.00157 0.00162 -6.35831 Z23 3.97531 0.00000 0.00000 -0.00344 -0.00325 3.97206 X24 6.44504 0.00000 0.00000 0.00430 0.00417 6.44921 Y24 -3.05247 0.00000 0.00000 0.00167 0.00172 -3.05076 Z24 4.43658 0.00000 0.00000 -0.00381 -0.00366 4.43292 X25 9.36259 -0.00001 0.00000 0.00334 0.00325 9.36584 Y25 -4.43905 0.00000 0.00000 0.00137 0.00143 -4.43762 Z25 3.50669 0.00000 0.00000 -0.00624 -0.00600 3.50070 X26 7.11712 0.00000 0.00000 -0.00002 0.00004 7.11716 Y26 -8.08128 0.00000 0.00000 0.00084 0.00085 -8.08043 Z26 -0.58406 0.00000 0.00000 -0.00352 -0.00330 -0.58736 X27 9.79335 -0.00001 0.00000 -0.00074 -0.00068 9.79266 Y27 -6.12688 0.00000 0.00000 0.00103 0.00105 -6.12583 Z27 -1.08877 0.00000 0.00000 -0.00646 -0.00619 -1.09496 X28 7.12424 0.00000 0.00000 -0.00271 -0.00260 7.12164 Y28 -5.87066 0.00000 0.00000 0.00039 0.00037 -5.87029 Z28 -3.12176 0.00001 0.00000 -0.00389 -0.00369 -3.12545 X29 -6.14180 0.00000 0.00000 -0.00561 -0.00546 -6.14726 Y29 -6.59592 0.00000 0.00000 0.00354 0.00340 -6.59252 Z29 -4.23996 0.00001 0.00000 0.00500 0.00482 -4.23514 X30 -6.58095 0.00001 0.00000 -0.00031 -0.00023 -6.58117 Y30 -8.20572 0.00000 0.00000 -0.00006 -0.00017 -8.20589 Z30 -1.32858 -0.00001 0.00000 0.00379 0.00362 -1.32496 X31 -3.50675 -0.00002 0.00000 -0.00257 -0.00246 -3.50921 Y31 -7.86221 0.00001 0.00000 0.00183 0.00173 -7.86047 Z31 -2.59213 0.00000 0.00000 -0.00116 -0.00125 -2.59338 X32 -8.40603 0.00000 0.00000 -0.00134 -0.00128 -8.40731 Y32 -2.63040 0.00000 0.00000 0.00311 0.00297 -2.62743 Z32 -2.40835 0.00000 0.00000 0.01276 0.01248 -2.39588 X33 -7.29630 0.00001 0.00000 0.00184 0.00181 -7.29449 Y33 -1.41138 -0.00001 0.00000 -0.00306 -0.00317 -1.41455 Z33 0.51790 0.00001 0.00000 0.01413 0.01387 0.53177 X34 -8.89557 0.00000 0.00000 0.00132 0.00132 -8.89426 Y34 -4.36332 0.00000 0.00000 -0.00258 -0.00270 -4.36602 Z34 0.42035 0.00000 0.00000 0.00973 0.00946 0.42981 X35 0.27519 0.00000 0.00000 -0.00094 -0.00091 0.27428 Y35 1.08381 -0.00001 0.00000 -0.00009 -0.00015 1.08365 Z35 -2.14197 -0.00001 0.00000 -0.00106 -0.00113 -2.14310 X36 -0.13742 0.00001 0.00000 -0.00130 -0.00137 -0.13879 Y36 3.85521 -0.00001 0.00000 -0.00018 -0.00022 3.85499 Z36 0.61789 0.00001 0.00000 -0.00004 -0.00015 0.61775 X37 -2.32787 -0.00002 0.00000 0.00006 0.00002 -2.32785 Y37 4.01072 0.00002 0.00000 -0.00054 -0.00061 4.01011 Z37 -0.77583 0.00001 0.00000 -0.00212 -0.00229 -0.77812 X38 1.07280 0.00000 0.00000 -0.00082 -0.00078 1.07202 Y38 -1.49275 0.00001 0.00000 0.00011 0.00005 -1.49270 Z38 -1.75608 0.00000 0.00000 -0.00044 -0.00046 -1.75653 X39 2.04760 0.00000 0.00000 -0.00180 -0.00169 2.04590 Y39 -1.29657 0.00000 0.00000 -0.00096 -0.00103 -1.29760 Z39 -4.04431 0.00000 0.00000 -0.00095 -0.00094 -4.04525 X40 -0.20861 0.00000 0.00000 -0.00326 -0.00338 -0.21199 Y40 2.96652 0.00001 0.00000 -0.00018 -0.00020 2.96632 Z40 2.46336 -0.00001 0.00000 -0.00016 -0.00026 2.46311 X41 -2.22080 0.00000 0.00000 0.00156 0.00157 -2.21924 Y41 4.90170 -0.00001 0.00000 -0.00085 -0.00095 4.90075 Z41 -2.61875 0.00001 0.00000 -0.00214 -0.00231 -2.62106 X42 -4.87442 -0.00001 0.00000 -0.00060 -0.00066 -4.87508 Y42 3.44135 -0.00001 0.00000 -0.00042 -0.00051 3.44084 Z42 0.08452 0.00003 0.00000 -0.00394 -0.00417 0.08035 X43 -6.84870 0.00001 0.00000 0.00104 0.00103 -6.84767 Y43 3.56986 0.00000 0.00000 -0.00431 -0.00443 3.56543 Z43 -1.67607 0.00000 0.00000 -0.00598 -0.00627 -1.68235 X44 -5.46724 0.00000 0.00000 -0.00279 -0.00291 -5.47016 Y44 3.03394 0.00001 0.00000 0.00423 0.00416 3.03810 Z44 2.63667 -0.00004 0.00000 -0.00381 -0.00406 2.63261 X45 -9.34118 -0.00001 0.00000 0.00044 0.00041 -9.34077 Y45 3.29566 -0.00001 0.00000 -0.00339 -0.00353 3.29213 Z45 -0.91735 0.00006 0.00000 -0.00777 -0.00813 -0.92548 X46 -6.41094 -0.00001 0.00000 0.00280 0.00284 -6.40810 Y46 3.90352 -0.00001 0.00000 -0.00810 -0.00824 3.89529 Z46 -3.65012 0.00004 0.00000 -0.00617 -0.00645 -3.65657 X47 -7.95979 -0.00001 0.00000 -0.00346 -0.00360 -7.96340 Y47 2.75724 0.00000 0.00000 0.00568 0.00560 2.76283 Z47 3.38968 -0.00001 0.00000 -0.00553 -0.00585 3.38383 X48 -3.99155 -0.00001 0.00000 -0.00397 -0.00413 -3.99569 Y48 3.00958 0.00001 0.00000 0.00703 0.00699 3.01657 Z48 4.05562 -0.00002 0.00000 -0.00254 -0.00275 4.05288 X49 -9.90221 0.00002 0.00000 -0.00184 -0.00193 -9.90414 Y49 2.89446 0.00001 0.00000 0.00191 0.00179 2.89626 Z49 1.61845 -0.00005 0.00000 -0.00753 -0.00791 1.61054 X50 -10.84646 0.00001 0.00000 0.00169 0.00170 -10.84476 Y50 3.40292 0.00000 0.00000 -0.00654 -0.00670 3.39622 Z50 -2.30075 0.00002 0.00000 -0.00934 -0.00975 -2.31050 X51 -8.39440 0.00001 0.00000 -0.00523 -0.00543 -8.39983 Y51 2.46206 0.00001 0.00000 0.00972 0.00965 2.47171 Z51 5.36848 -0.00005 0.00000 -0.00539 -0.00572 5.36276 X52 -11.84962 0.00001 0.00000 -0.00236 -0.00248 -11.85210 Y52 2.69481 0.00000 0.00000 0.00306 0.00293 2.69774 Z52 2.21951 -0.00001 0.00000 -0.00896 -0.00939 2.21013 X53 2.18477 0.00001 0.00000 -0.00058 -0.00065 2.18411 Y53 5.27646 0.00001 0.00000 -0.00077 -0.00080 5.27566 Z53 0.11985 0.00000 0.00000 0.00223 0.00218 0.12202 X54 3.80421 0.00000 0.00000 -0.00154 -0.00167 3.80253 Y54 5.75770 0.00000 0.00000 -0.00303 -0.00303 5.75467 Z54 2.14902 -0.00001 0.00000 0.00350 0.00350 2.15252 X55 2.84817 0.00000 0.00000 0.00119 0.00118 2.84935 Y55 6.14979 0.00000 0.00000 0.00076 0.00071 6.15050 Z55 -2.28669 0.00001 0.00000 0.00328 0.00324 -2.28345 X56 6.03750 -0.00001 0.00000 -0.00072 -0.00085 6.03664 Y56 7.08923 0.00000 0.00000 -0.00387 -0.00385 7.08537 Z56 1.79159 0.00000 0.00000 0.00581 0.00586 1.79745 X57 3.31230 0.00000 0.00000 -0.00294 -0.00313 3.30917 Y57 5.06985 0.00000 0.00000 -0.00428 -0.00427 5.06558 Z57 4.01671 -0.00001 0.00000 0.00265 0.00263 4.01934 X58 5.08656 0.00000 0.00000 0.00202 0.00201 5.08857 Y58 7.46056 0.00000 0.00000 -0.00008 -0.00011 7.46044 Z58 -2.64321 0.00001 0.00000 0.00558 0.00559 -2.63762 X59 1.64842 0.00001 0.00000 0.00189 0.00193 1.65035 Y59 5.74545 0.00000 0.00000 0.00272 0.00265 5.74811 Z59 -3.89497 0.00001 0.00000 0.00230 0.00223 -3.89274 X60 6.68691 -0.00001 0.00000 0.00108 0.00100 6.68791 Y60 7.93694 0.00000 0.00000 -0.00243 -0.00243 7.93450 Z60 -0.60681 0.00000 0.00000 0.00683 0.00689 -0.59992 X61 7.27574 -0.00001 0.00000 -0.00147 -0.00165 7.27409 Y61 7.44779 0.00000 0.00000 -0.00569 -0.00565 7.44215 Z61 3.38264 -0.00001 0.00000 0.00677 0.00685 3.38950 X62 5.59535 0.00000 0.00000 0.00341 0.00344 5.59879 Y62 8.10815 0.00000 0.00000 0.00113 0.00109 8.10924 Z62 -4.51836 0.00001 0.00000 0.00640 0.00642 -4.51194 X63 8.43665 -0.00001 0.00000 0.00173 0.00166 8.43831 Y63 8.96131 0.00000 0.00000 -0.00309 -0.00308 8.95823 Z63 -0.89648 0.00000 0.00000 0.00860 0.00869 -0.88778 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013874 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-1.651133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831504 -0.111840 0.104406 2 8 0 3.856437 -1.031459 -0.214027 3 6 0 1.562616 -0.962354 0.232693 4 8 0 2.032933 -2.291787 0.135481 5 6 0 -0.544290 -1.874336 -0.743072 6 8 0 -1.825675 -1.442070 -1.133625 7 6 0 -0.751965 -2.303235 0.718319 8 8 0 -2.144871 -2.538732 0.816534 9 6 0 -0.377195 -1.158249 1.649235 10 8 0 0.972673 -0.716707 1.482735 11 6 0 3.831422 -2.458962 1.748539 12 6 0 4.027109 -3.369935 -0.611114 13 6 0 3.454145 -2.292530 0.281045 14 6 0 -2.736118 -2.302081 -0.466111 15 6 0 -2.898245 -3.622953 -1.211400 16 6 0 -4.044709 -1.576686 -0.273638 17 1 0 2.753300 0.615234 -0.700776 18 1 0 3.020525 0.398287 1.053060 19 1 0 -0.214241 -2.724125 -1.349097 20 1 0 -0.193256 -3.208842 0.955866 21 1 0 -1.067371 -0.335294 1.435786 22 1 0 -0.489132 -1.443196 2.695208 23 1 0 3.462486 -3.416640 2.120813 24 1 0 3.390393 -1.662613 2.350372 25 1 0 4.917372 -2.430952 1.858362 26 1 0 3.682428 -4.352638 -0.284981 27 1 0 5.117492 -3.348769 -0.566695 28 1 0 3.703438 -3.194550 -1.637819 29 1 0 -3.326243 -3.442694 -2.199711 30 1 0 -3.567569 -4.278930 -0.651905 31 1 0 -1.940899 -4.133901 -1.329745 32 1 0 -4.477317 -1.313212 -1.240244 33 1 0 -3.870749 -0.670311 0.301715 34 1 0 -4.748156 -2.215513 0.263496 35 8 0 0.155081 0.560430 -1.137384 36 6 0 -0.029664 2.043075 0.311950 37 6 0 -1.188659 2.141912 -0.423719 38 6 0 0.550901 -0.809251 -0.922753 39 8 0 1.064181 -0.726278 -2.136328 40 1 0 -0.074441 1.581792 1.292491 41 1 0 -1.125120 2.603878 -1.403049 42 6 0 -2.540766 1.871162 0.037309 43 6 0 -3.586199 1.949969 -0.892696 44 6 0 -2.855338 1.675533 1.390631 45 6 0 -4.906751 1.834793 -0.486832 46 1 0 -3.353646 2.111210 -1.939561 47 6 0 -4.175999 1.559287 1.793517 48 1 0 -2.072972 1.654952 2.139810 49 6 0 -5.204504 1.642390 0.857812 50 1 0 -5.703813 1.899512 -1.217678 51 1 0 -4.406476 1.418529 2.842696 52 1 0 -6.236136 1.560380 1.179213 53 6 0 1.213291 2.768209 0.039475 54 6 0 2.078118 3.013616 1.109104 55 6 0 1.570173 3.213515 -1.238378 56 6 0 3.273402 3.692698 0.911603 57 1 0 1.813167 2.662418 2.100819 58 6 0 2.767944 3.881563 -1.435320 59 1 0 0.928788 3.006100 -2.086165 60 6 0 3.622637 4.124587 -0.361826 61 1 0 3.934618 3.875500 1.750403 62 1 0 3.041382 4.211235 -2.430853 63 1 0 4.558915 4.646614 -0.521598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1758537 0.1252440 0.0860213 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3799.1813656559 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3799.1168078497 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= 63. 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= 774 RedAO= T EigKep= 1.66D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000030 -0.000092 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45279675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3883. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3870 2195. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3883. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 798 602. Error on total polarization charges = 0.01469 SCF Done: E(RwB97XD) = -1535.14601038 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000698 0.000000427 0.000000294 2 8 -0.000000866 0.000000685 0.000001223 3 6 -0.000000020 -0.000001295 -0.000000576 4 8 0.000001492 0.000000589 0.000000015 5 6 -0.000009987 -0.000003325 -0.000002302 6 8 0.000013006 -0.000003059 0.000009824 7 6 -0.000004326 -0.000008290 -0.000006776 8 8 0.000006699 0.000003686 -0.000006393 9 6 0.000000269 0.000004269 0.000003057 10 8 -0.000006277 -0.000001341 0.000001679 11 6 -0.000000181 0.000000567 0.000000458 12 6 0.000001041 -0.000000143 -0.000000962 13 6 0.000000200 0.000000412 0.000000519 14 6 -0.000001260 0.000008781 0.000004894 15 6 0.000001252 -0.000010617 -0.000007737 16 6 0.000011990 -0.000007289 -0.000011619 17 1 0.000000532 -0.000000118 0.000000345 18 1 -0.000000058 -0.000000644 0.000000529 19 1 -0.000004999 0.000004518 0.000004372 20 1 -0.000003017 0.000006101 -0.000004176 21 1 0.000007413 -0.000008221 0.000000163 22 1 0.000000279 0.000002147 -0.000004095 23 1 -0.000000081 -0.000000069 0.000000166 24 1 0.000000618 -0.000000903 -0.000000267 25 1 -0.000001368 -0.000000103 0.000000463 26 1 0.000000767 0.000001016 -0.000000387 27 1 -0.000002101 -0.000000085 0.000000353 28 1 0.000001074 -0.000000377 0.000003027 29 1 0.000004488 -0.000003240 0.000011390 30 1 0.000005116 0.000001279 -0.000006799 31 1 -0.000017581 0.000009054 0.000001960 32 1 0.000000222 -0.000001105 0.000002265 33 1 0.000005313 -0.000008511 0.000002795 34 1 -0.000002093 -0.000003388 -0.000001422 35 8 0.000000942 -0.000002293 -0.000001889 36 6 0.000014488 -0.000006917 0.000007368 37 6 -0.000019881 0.000008561 -0.000002667 38 6 -0.000000871 0.000004799 0.000001625 39 8 -0.000000024 0.000001413 0.000000339 40 1 0.000000526 0.000000751 0.000000439 41 1 0.000000202 -0.000002817 -0.000001281 42 6 -0.000006644 -0.000000600 0.000009709 43 6 0.000012201 0.000003965 0.000002977 44 6 0.000005255 0.000007537 -0.000018860 45 6 -0.000010118 -0.000005695 0.000026403 46 1 -0.000000944 -0.000004755 0.000022600 47 6 -0.000014950 0.000000455 -0.000003615 48 1 -0.000006882 0.000004193 -0.000011286 49 6 0.000012868 0.000004349 -0.000017256 50 1 0.000007653 -0.000001752 0.000014224 51 1 0.000001560 0.000004850 -0.000024765 52 1 -0.000000087 0.000000433 -0.000002167 53 6 0.000003411 0.000002297 0.000000582 54 6 -0.000000982 0.000000567 -0.000002353 55 6 0.000000710 0.000000354 0.000002282 56 6 -0.000001540 -0.000000014 -0.000001443 57 1 0.000000327 0.000001032 -0.000002785 58 6 0.000000218 -0.000000037 0.000002898 59 1 0.000001821 0.000000709 0.000002699 60 6 -0.000002345 -0.000000779 -0.000000064 61 1 -0.000002058 -0.000000326 -0.000002507 62 1 -0.000000691 -0.000000657 0.000002385 63 1 -0.000002416 -0.000001030 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026403 RMS 0.000006189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13646 0.00006 0.00023 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00082 0.00113 0.00122 Eigenvalues --- 0.00142 0.00145 0.00184 0.00192 0.00225 Eigenvalues --- 0.00272 0.00285 0.00337 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00782 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01446 0.01493 0.01509 Eigenvalues --- 0.01619 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03092 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03748 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05933 0.05987 0.06150 Eigenvalues --- 0.06286 0.06395 0.06476 0.06834 0.07032 Eigenvalues --- 0.07356 0.07462 0.07584 0.07737 0.08300 Eigenvalues --- 0.08494 0.08752 0.08847 0.09357 0.09646 Eigenvalues --- 0.09794 0.09963 0.10169 0.10306 0.10340 Eigenvalues --- 0.10539 0.10582 0.10766 0.11277 0.11590 Eigenvalues --- 0.11671 0.12305 0.12472 0.12795 0.13228 Eigenvalues --- 0.13509 0.13870 0.14943 0.15609 0.16463 Eigenvalues --- 0.16632 0.17106 0.17703 0.17953 0.18341 Eigenvalues --- 0.18451 0.18592 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20957 0.21855 0.22053 0.22409 Eigenvalues --- 0.22584 0.23899 0.24702 0.25287 0.25538 Eigenvalues --- 0.26457 0.28114 0.30438 0.30503 0.30736 Eigenvalues --- 0.34218 0.36509 0.37138 0.38675 0.40354 Eigenvalues --- 0.42946 0.43187 0.44576 0.45466 0.45663 Eigenvalues --- 0.46140 0.51516 0.54390 0.55179 0.56212 Eigenvalues --- 0.56776 0.58821 0.60847 0.61767 0.64252 Eigenvalues --- 0.64430 0.66888 0.68346 0.68640 0.70844 Eigenvalues --- 0.71001 0.74376 0.74570 0.76400 0.78155 Eigenvalues --- 0.78566 0.79374 0.79736 0.80212 0.80577 Eigenvalues --- 0.82835 0.83651 0.84016 0.84700 0.85253 Eigenvalues --- 0.85833 0.86101 0.86485 0.88180 0.89403 Eigenvalues --- 0.89933 0.90508 0.91949 0.93906 0.94616 Eigenvalues --- 0.98043 1.01776 1.02023 1.02423 1.10732 Eigenvalues --- 1.10937 1.13330 1.13747 1.24764 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55062 0.49876 -0.33145 -0.30414 -0.30087 Z38 Z36 X36 X39 Y37 1 -0.17851 -0.16134 0.16109 0.11944 -0.11828 RFO step: Lambda0=1.170022412D-12 Lambda=-5.95504636D-08. Linear search not attempted -- option 19 set. TrRot= 0.000016 -0.000023 -0.000001 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34870 0.00000 0.00000 -0.00009 -0.00008 5.34862 Y1 -0.10623 0.00000 0.00000 0.00000 -0.00001 -0.10624 Z1 0.20966 0.00000 0.00000 0.00041 0.00042 0.21008 X2 7.32141 0.00000 0.00000 0.00007 0.00009 7.32150 Y2 -1.80038 0.00000 0.00000 0.00012 0.00011 -1.80028 Z2 -0.40008 0.00000 0.00000 0.00063 0.00064 -0.39944 X3 2.98235 0.00000 0.00000 -0.00004 -0.00002 2.98232 Y3 -1.76248 0.00000 0.00000 -0.00011 -0.00013 -1.76261 Z3 0.43079 0.00000 0.00000 0.00007 0.00007 0.43086 X4 3.92119 0.00000 0.00000 0.00009 0.00012 3.92131 Y4 -4.25508 0.00000 0.00000 -0.00005 -0.00006 -4.25514 Z4 0.22917 0.00000 0.00000 -0.00004 -0.00004 0.22913 X5 -0.95845 -0.00001 0.00000 0.00002 0.00005 -0.95840 Y5 -3.54866 0.00000 0.00000 -0.00003 -0.00005 -3.54871 Z5 -1.44057 0.00000 0.00000 -0.00028 -0.00028 -1.44085 X6 -3.39326 0.00001 0.00000 -0.00005 -0.00002 -3.39328 Y6 -2.77362 0.00000 0.00000 0.00035 0.00032 -2.77331 Z6 -2.17982 0.00001 0.00000 0.00040 0.00040 -2.17942 X7 -1.34349 0.00000 0.00000 0.00036 0.00039 -1.34310 Y7 -4.38983 -0.00001 0.00000 -0.00067 -0.00069 -4.39053 Z7 1.31292 -0.00001 0.00000 -0.00049 -0.00049 1.31243 X8 -3.96696 0.00001 0.00000 0.00055 0.00057 -3.96639 Y8 -4.88828 0.00000 0.00000 -0.00151 -0.00154 -4.88982 Z8 1.48609 -0.00001 0.00000 -0.00055 -0.00055 1.48554 X9 -0.68374 0.00000 0.00000 -0.00013 -0.00011 -0.68386 Y9 -2.22736 0.00000 0.00000 -0.00074 -0.00076 -2.22812 Z9 3.09234 0.00000 0.00000 -0.00019 -0.00019 3.09215 X10 1.85112 -0.00001 0.00000 -0.00026 -0.00024 1.85088 Y10 -1.34016 0.00000 0.00000 -0.00032 -0.00034 -1.34050 Z10 2.79309 0.00000 0.00000 0.00001 0.00001 2.79310 X11 7.31581 0.00000 0.00000 -0.00036 -0.00034 7.31547 Y11 -4.52932 0.00000 0.00000 -0.00015 -0.00016 -4.52947 Z11 3.28593 0.00000 0.00000 0.00043 0.00043 3.28636 X12 7.73361 0.00000 0.00000 0.00036 0.00039 7.73399 Y12 -6.20580 0.00000 0.00000 0.00018 0.00018 -6.20562 Z12 -1.18606 0.00000 0.00000 0.00040 0.00040 -1.18566 X13 6.60551 0.00000 0.00000 0.00004 0.00006 6.60557 Y13 -4.20575 0.00000 0.00000 0.00003 0.00002 -4.20573 Z13 0.51313 0.00000 0.00000 0.00036 0.00036 0.51349 X14 -5.08524 0.00000 0.00000 0.00009 0.00011 -5.08513 Y14 -4.44296 0.00001 0.00000 -0.00015 -0.00018 -4.44315 Z14 -0.93765 0.00000 0.00000 -0.00010 -0.00010 -0.93775 X15 -5.33777 0.00000 0.00000 -0.00044 -0.00041 -5.33817 Y15 -6.93274 -0.00001 0.00000 0.00059 0.00056 -6.93218 Z15 -2.36773 -0.00001 0.00000 -0.00131 -0.00131 -2.36904 X16 -7.58587 0.00001 0.00000 0.00028 0.00030 -7.58557 Y16 -3.12435 -0.00001 0.00000 -0.00017 -0.00020 -3.12455 Z16 -0.57075 -0.00001 0.00000 0.00108 0.00107 -0.56969 X17 5.17857 0.00000 0.00000 0.00005 0.00006 5.17863 Y17 1.27723 0.00000 0.00000 0.00003 0.00002 1.27725 Z17 -1.30093 0.00000 0.00000 0.00042 0.00043 -1.30050 X18 5.68112 0.00000 0.00000 -0.00037 -0.00036 5.68076 Y18 0.84960 0.00000 0.00000 -0.00003 -0.00004 0.84955 Z18 2.01148 0.00000 0.00000 0.00048 0.00048 2.01196 X19 -0.29952 0.00000 0.00000 -0.00033 -0.00030 -0.29981 Y19 -5.13226 0.00000 0.00000 0.00022 0.00020 -5.13207 Z19 -2.59702 0.00000 0.00000 -0.00080 -0.00080 -2.59782 X20 -0.25547 0.00000 0.00000 0.00086 0.00088 -0.25459 Y20 -6.08370 0.00001 0.00000 -0.00041 -0.00044 -6.08413 Z20 1.75109 0.00000 0.00000 -0.00082 -0.00082 1.75027 X21 -2.01720 0.00001 0.00000 -0.00032 -0.00031 -2.01751 Y21 -0.69493 -0.00001 0.00000 -0.00087 -0.00090 -0.69583 Z21 2.69758 0.00000 0.00000 -0.00006 -0.00006 2.69753 X22 -0.89081 0.00000 0.00000 -0.00013 -0.00012 -0.89092 Y22 -2.78642 0.00000 0.00000 -0.00100 -0.00103 -2.78745 Z22 5.06369 0.00000 0.00000 -0.00028 -0.00028 5.06341 X23 6.65232 0.00000 0.00000 -0.00042 -0.00040 6.65193 Y23 -6.35831 0.00000 0.00000 -0.00020 -0.00021 -6.35852 Z23 3.97206 0.00000 0.00000 0.00021 0.00021 3.97227 X24 6.44921 0.00000 0.00000 -0.00054 -0.00052 6.44870 Y24 -3.05076 0.00000 0.00000 -0.00024 -0.00025 -3.05101 Z24 4.43292 0.00000 0.00000 0.00040 0.00041 4.43333 X25 9.36584 0.00000 0.00000 -0.00040 -0.00038 9.36547 Y25 -4.43762 0.00000 0.00000 -0.00014 -0.00014 -4.43776 Z25 3.50070 0.00000 0.00000 0.00073 0.00073 3.50143 X26 7.11716 0.00000 0.00000 0.00036 0.00040 7.11756 Y26 -8.08043 0.00000 0.00000 0.00012 0.00011 -8.08032 Z26 -0.58736 0.00000 0.00000 0.00019 0.00019 -0.58717 X27 9.79266 0.00000 0.00000 0.00033 0.00036 9.79302 Y27 -6.12583 0.00000 0.00000 0.00027 0.00026 -6.12557 Z27 -1.09496 0.00000 0.00000 0.00069 0.00070 -1.09427 X28 7.12164 0.00000 0.00000 0.00061 0.00064 7.12228 Y28 -5.87029 0.00000 0.00000 0.00028 0.00027 -5.87002 Z28 -3.12545 0.00000 0.00000 0.00035 0.00035 -3.12509 X29 -6.14726 0.00000 0.00000 -0.00109 -0.00106 -6.14832 Y29 -6.59252 0.00000 0.00000 0.00158 0.00154 -6.59098 Z29 -4.23514 0.00001 0.00000 -0.00082 -0.00083 -4.23597 X30 -6.58117 0.00001 0.00000 -0.00007 -0.00004 -6.58121 Y30 -8.20589 0.00000 0.00000 0.00004 0.00001 -8.20589 Z30 -1.32496 -0.00001 0.00000 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0.61754 X37 -2.32785 -0.00002 0.00000 -0.00006 -0.00005 -2.32790 Y37 4.01011 0.00001 0.00000 0.00003 0.00000 4.01011 Z37 -0.77812 0.00000 0.00000 -0.00011 -0.00011 -0.77823 X38 1.07202 0.00000 0.00000 0.00011 0.00013 1.07215 Y38 -1.49270 0.00000 0.00000 -0.00004 -0.00007 -1.49277 Z38 -1.75653 0.00000 0.00000 -0.00005 -0.00005 -1.75658 X39 2.04590 0.00000 0.00000 0.00029 0.00032 2.04622 Y39 -1.29760 0.00000 0.00000 0.00000 -0.00002 -1.29762 Z39 -4.04525 0.00000 0.00000 0.00002 0.00003 -4.04523 X40 -0.21199 0.00000 0.00000 0.00005 0.00005 -0.21194 Y40 2.96632 0.00000 0.00000 -0.00015 -0.00018 2.96614 Z40 2.46311 0.00000 0.00000 -0.00021 -0.00021 2.46289 X41 -2.21924 0.00000 0.00000 -0.00007 -0.00006 -2.21929 Y41 4.90075 0.00000 0.00000 -0.00012 -0.00014 4.90061 Z41 -2.62106 0.00000 0.00000 -0.00019 -0.00019 -2.62125 X42 -4.87508 -0.00001 0.00000 -0.00001 0.00000 -4.87508 Y42 3.44084 0.00000 0.00000 0.00016 0.00012 3.44096 Z42 0.08035 0.00001 0.00000 0.00005 0.00004 0.08039 X43 -6.84767 0.00001 0.00000 -0.00005 -0.00004 -6.84772 Y43 3.56543 0.00000 0.00000 -0.00051 -0.00055 3.56488 Z43 -1.68235 0.00000 0.00000 0.00009 0.00009 -1.68226 X44 -5.47016 0.00001 0.00000 0.00008 0.00009 -5.47007 Y44 3.03810 0.00001 0.00000 0.00100 0.00096 3.03907 Z44 2.63261 -0.00002 0.00000 0.00017 0.00016 2.63278 X45 -9.34077 -0.00001 0.00000 -0.00001 0.00000 -9.34077 Y45 3.29213 -0.00001 0.00000 -0.00041 -0.00045 3.29168 Z45 -0.92548 0.00003 0.00000 0.00026 0.00025 -0.92523 X46 -6.40810 0.00000 0.00000 -0.00011 -0.00010 -6.40820 Y46 3.89529 0.00000 0.00000 -0.00116 -0.00120 3.89409 Z46 -3.65657 0.00002 0.00000 0.00000 0.00000 -3.65657 X47 -7.96340 -0.00001 0.00000 0.00011 0.00012 -7.96328 Y47 2.76283 0.00000 0.00000 0.00117 0.00113 2.76397 Z47 3.38383 0.00000 0.00000 0.00034 0.00033 3.38416 X48 -3.99569 -0.00001 0.00000 0.00014 0.00015 -3.99554 Y48 3.01657 0.00000 0.00000 0.00159 0.00155 3.01812 Z48 4.05288 -0.00001 0.00000 0.00009 0.00009 4.05296 X49 -9.90414 0.00001 0.00000 0.00007 0.00008 -9.90406 Y49 2.89626 0.00000 0.00000 0.00045 0.00041 2.89667 Z49 1.61054 -0.00002 0.00000 0.00037 0.00037 1.61091 X50 -10.84476 0.00001 0.00000 -0.00006 -0.00005 -10.84481 Y50 3.39622 0.00000 0.00000 -0.00096 -0.00100 3.39522 Z50 -2.31050 0.00001 0.00000 0.00031 0.00030 -2.31021 X51 -8.39983 0.00000 0.00000 0.00016 0.00017 -8.39967 Y51 2.47171 0.00000 0.00000 0.00190 0.00186 2.47357 Z51 5.36276 -0.00002 0.00000 0.00043 0.00042 5.36318 X52 -11.85210 0.00000 0.00000 0.00009 0.00010 -11.85200 Y52 2.69774 0.00000 0.00000 0.00060 0.00055 2.69830 Z52 2.21013 0.00000 0.00000 0.00049 0.00048 2.21061 X53 2.18411 0.00000 0.00000 -0.00003 -0.00002 2.18409 Y53 5.27566 0.00000 0.00000 -0.00005 -0.00007 5.27559 Z53 0.12202 0.00000 0.00000 -0.00025 -0.00025 0.12178 X54 3.80253 0.00000 0.00000 -0.00012 -0.00011 3.80242 Y54 5.75467 0.00000 0.00000 0.00020 0.00019 5.75485 Z54 2.15252 0.00000 0.00000 -0.00026 -0.00026 2.15226 X55 2.84935 0.00000 0.00000 -0.00003 -0.00002 2.84933 Y55 6.15050 0.00000 0.00000 -0.00019 -0.00020 6.15030 Z55 -2.28345 0.00000 0.00000 -0.00028 -0.00028 -2.28373 X56 6.03664 0.00000 0.00000 -0.00020 -0.00019 6.03645 Y56 7.08537 0.00000 0.00000 0.00031 0.00030 7.08567 Z56 1.79745 0.00000 0.00000 -0.00031 -0.00031 1.79714 X57 3.30917 0.00000 0.00000 -0.00012 -0.00012 3.30905 Y57 5.06558 0.00000 0.00000 0.00033 0.00031 5.06589 Z57 4.01934 0.00000 0.00000 -0.00023 -0.00023 4.01911 X58 5.08857 0.00000 0.00000 -0.00011 -0.00010 5.08846 Y58 7.46044 0.00000 0.00000 -0.00008 -0.00009 7.46035 Z58 -2.63762 0.00000 0.00000 -0.00034 -0.00033 -2.63795 X59 1.65035 0.00000 0.00000 0.00004 0.00004 1.65039 Y59 5.74811 0.00000 0.00000 -0.00038 -0.00040 5.74770 Z59 -3.89274 0.00000 0.00000 -0.00027 -0.00027 -3.89301 X60 6.68791 0.00000 0.00000 -0.00019 -0.00019 6.68772 Y60 7.93450 0.00000 0.00000 0.00017 0.00016 7.93466 Z60 -0.59992 0.00000 0.00000 -0.00035 -0.00035 -0.60027 X61 7.27409 0.00000 0.00000 -0.00026 -0.00026 7.27383 Y61 7.44215 0.00000 0.00000 0.00051 0.00050 7.44265 Z61 3.38950 0.00000 0.00000 -0.00032 -0.00031 3.38918 X62 5.59879 0.00000 0.00000 -0.00011 -0.00011 5.59868 Y62 8.10924 0.00000 0.00000 -0.00019 -0.00020 8.10903 Z62 -4.51194 0.00000 0.00000 -0.00037 -0.00036 -4.51230 X63 8.43831 0.00000 0.00000 -0.00025 -0.00025 8.43806 Y63 8.95823 0.00000 0.00000 0.00025 0.00025 8.95847 Z63 -0.88778 0.00000 0.00000 -0.00039 -0.00038 -0.88816 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002718 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-3.002084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831452 -0.111731 0.104631 2 8 0 3.856504 -1.031256 -0.213686 3 6 0 1.562617 -0.962351 0.232734 4 8 0 2.033051 -2.291735 0.135456 5 6 0 -0.544220 -1.874356 -0.743228 6 8 0 -1.825651 -1.441933 -1.133423 7 6 0 -0.751712 -2.303611 0.718054 8 8 0 -2.144523 -2.539603 0.816237 9 6 0 -0.377246 -1.158646 1.649134 10 8 0 0.972544 -0.716835 1.482740 11 6 0 3.831302 -2.458901 1.748770 12 6 0 4.027407 -3.369693 -0.610904 13 6 0 3.454233 -2.292389 0.281238 14 6 0 -2.736002 -2.302243 -0.466176 15 6 0 -2.898356 -3.622723 -1.212112 16 6 0 -4.044516 -1.576896 -0.273085 17 1 0 2.753301 0.615355 -0.700542 18 1 0 3.020304 0.398383 1.053322 19 1 0 -0.214325 -2.724001 -1.349530 20 1 0 -0.192711 -3.209071 0.955425 21 1 0 -1.067550 -0.335781 1.435757 22 1 0 -0.489180 -1.443740 2.695061 23 1 0 3.462362 -3.416623 2.120923 24 1 0 3.390150 -1.662616 2.350592 25 1 0 4.917230 -2.430848 1.858753 26 1 0 3.682762 -4.352442 -0.284884 27 1 0 5.117775 -3.348447 -0.566328 28 1 0 3.703869 -3.194269 -1.637637 29 1 0 -3.326691 -3.441947 -2.200171 30 1 0 -3.567470 -4.279021 -0.652757 31 1 0 -1.941053 -4.133575 -1.331053 32 1 0 -4.477052 -1.312454 -1.239450 33 1 0 -3.870470 -0.671091 0.303148 34 1 0 -4.748058 -2.216148 0.263416 35 8 0 0.155139 0.560404 -1.137440 36 6 0 -0.029734 2.043016 0.311848 37 6 0 -1.188766 2.141899 -0.423775 38 6 0 0.550981 -0.809245 -0.922779 39 8 0 1.064360 -0.726231 -2.136315 40 1 0 -0.074482 1.581713 1.292383 41 1 0 -1.125246 2.603792 -1.403143 42 6 0 -2.540839 1.871170 0.037331 43 6 0 -3.586302 1.949592 -0.892648 44 6 0 -2.855353 1.675971 1.390713 45 6 0 -4.906827 1.834424 -0.486701 46 1 0 -3.353789 2.110500 -1.939558 47 6 0 -4.175993 1.559773 1.793682 48 1 0 -2.072950 1.655724 2.139849 49 6 0 -5.204528 1.642465 0.857998 50 1 0 -5.703919 1.898830 -1.217523 51 1 0 -4.406433 1.419390 2.842904 52 1 0 -6.236145 1.560498 1.179457 53 6 0 1.213177 2.768231 0.039355 54 6 0 2.077948 3.013800 1.108979 55 6 0 1.570046 3.213481 -1.238514 56 6 0 3.273169 3.692980 0.911455 57 1 0 1.813005 2.662656 2.100710 58 6 0 2.767753 3.881627 -1.435479 59 1 0 0.928701 3.005943 -2.086293 60 6 0 3.622394 4.124809 -0.361991 61 1 0 3.934344 3.875906 1.750253 62 1 0 3.041180 4.211253 -2.431026 63 1 0 4.558623 4.646913 -0.521779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1758447 0.1252447 0.0860204 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3799.1643418887 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3799.0997850338 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= 63. 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= 774 RedAO= T EigKep= 1.66D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45302988. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3881. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3577 3230. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3881. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3882 2252. Error on total polarization charges = 0.01469 SCF Done: E(RwB97XD) = -1535.14601043 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000411 -0.000000106 -0.000000255 2 8 0.000002840 0.000001583 -0.000000776 3 6 -0.000000542 -0.000000865 -0.000000427 4 8 -0.000002518 -0.000000833 -0.000000258 5 6 -0.000003829 -0.000001774 -0.000001677 6 8 0.000005197 -0.000000058 0.000003881 7 6 -0.000001282 -0.000003994 -0.000002645 8 8 0.000002410 0.000001233 -0.000002362 9 6 -0.000000581 0.000001278 0.000000800 10 8 -0.000001234 0.000000324 0.000001918 11 6 -0.000000554 0.000000478 0.000001761 12 6 0.000000033 0.000000143 0.000000314 13 6 0.000000226 0.000000282 0.000000172 14 6 -0.000001116 0.000003915 0.000001900 15 6 0.000001031 -0.000004577 -0.000003891 16 6 0.000006789 -0.000002619 -0.000004605 17 1 0.000000274 0.000000340 -0.000000575 18 1 0.000000249 0.000000788 0.000002129 19 1 -0.000002099 0.000001991 0.000001497 20 1 -0.000001508 0.000002856 -0.000001937 21 1 0.000001971 -0.000002791 -0.000000468 22 1 -0.000000211 0.000000366 0.000000047 23 1 -0.000000812 -0.000001043 0.000000748 24 1 -0.000000523 0.000000342 0.000001080 25 1 0.000001909 0.000000301 0.000000762 26 1 -0.000000421 -0.000000697 0.000000533 27 1 0.000002209 0.000000403 0.000000385 28 1 -0.000000268 0.000000113 -0.000001720 29 1 0.000001675 -0.000001598 0.000004340 30 1 0.000002160 0.000000291 -0.000002985 31 1 -0.000007786 0.000004379 0.000000547 32 1 -0.000000943 -0.000000330 -0.000001079 33 1 0.000002529 -0.000003029 0.000003144 34 1 -0.000002285 -0.000002522 -0.000000154 35 8 -0.000000388 -0.000000316 0.000000131 36 6 0.000004803 -0.000003107 0.000001191 37 6 -0.000006539 0.000003167 0.000000204 38 6 0.000000110 0.000002836 0.000000915 39 8 0.000001117 0.000000074 -0.000001929 40 1 -0.000000199 -0.000000151 0.000000348 41 1 -0.000000050 -0.000000989 0.000000833 42 6 -0.000002790 -0.000000852 0.000008245 43 6 0.000004139 0.000002121 -0.000000705 44 6 0.000002380 0.000003281 -0.000011168 45 6 -0.000004827 -0.000003246 0.000014711 46 1 -0.000001041 -0.000002695 0.000012225 47 6 -0.000005479 -0.000002381 -0.000001141 48 1 -0.000001928 0.000001788 -0.000004594 49 6 0.000005306 0.000001741 -0.000012078 50 1 0.000002257 -0.000001063 0.000005552 51 1 0.000001275 0.000002661 -0.000013544 52 1 0.000000059 0.000000068 -0.000001791 53 6 -0.000000214 0.000000357 0.000000129 54 6 0.000000004 0.000000296 0.000000558 55 6 -0.000000157 0.000000398 0.000000360 56 6 -0.000000375 0.000000188 0.000000509 57 1 -0.000000086 -0.000000049 0.000000612 58 6 -0.000000613 0.000000121 -0.000000169 59 1 -0.000000637 -0.000000209 -0.000000813 60 6 0.000000349 0.000000597 0.000000940 61 1 0.000000320 0.000000307 0.000000717 62 1 -0.000000156 0.000000216 -0.000000483 63 1 -0.000000041 0.000000270 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014711 RMS 0.000003009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13646 0.00007 0.00021 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00082 0.00113 0.00122 Eigenvalues --- 0.00141 0.00145 0.00184 0.00191 0.00224 Eigenvalues --- 0.00272 0.00285 0.00336 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00782 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01446 0.01493 0.01509 Eigenvalues --- 0.01619 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03092 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03748 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05933 0.05987 0.06150 Eigenvalues --- 0.06286 0.06395 0.06476 0.06834 0.07032 Eigenvalues --- 0.07356 0.07462 0.07584 0.07737 0.08300 Eigenvalues --- 0.08494 0.08752 0.08847 0.09357 0.09646 Eigenvalues --- 0.09794 0.09963 0.10169 0.10306 0.10340 Eigenvalues --- 0.10539 0.10582 0.10766 0.11277 0.11590 Eigenvalues --- 0.11671 0.12305 0.12472 0.12794 0.13228 Eigenvalues --- 0.13509 0.13870 0.14943 0.15609 0.16462 Eigenvalues --- 0.16632 0.17106 0.17703 0.17953 0.18341 Eigenvalues --- 0.18451 0.18591 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20957 0.21855 0.22052 0.22409 Eigenvalues --- 0.22584 0.23899 0.24702 0.25287 0.25538 Eigenvalues --- 0.26457 0.28114 0.30438 0.30503 0.30736 Eigenvalues --- 0.34218 0.36509 0.37138 0.38675 0.40354 Eigenvalues --- 0.42946 0.43187 0.44576 0.45466 0.45663 Eigenvalues --- 0.46141 0.51516 0.54390 0.55179 0.56212 Eigenvalues --- 0.56776 0.58821 0.60847 0.61767 0.64252 Eigenvalues --- 0.64430 0.66888 0.68346 0.68640 0.70844 Eigenvalues --- 0.71001 0.74376 0.74570 0.76400 0.78155 Eigenvalues --- 0.78565 0.79374 0.79736 0.80212 0.80577 Eigenvalues --- 0.82835 0.83651 0.84016 0.84700 0.85254 Eigenvalues --- 0.85833 0.86101 0.86485 0.88180 0.89403 Eigenvalues --- 0.89933 0.90508 0.91949 0.93906 0.94616 Eigenvalues --- 0.98043 1.01776 1.02023 1.02423 1.10732 Eigenvalues --- 1.10937 1.13330 1.13747 1.24764 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55062 0.49876 -0.33145 -0.30414 -0.30087 Z38 Z36 X36 X39 Y37 1 -0.17851 -0.16134 0.16109 0.11944 -0.11828 RFO step: Lambda0=1.100554370D-11 Lambda=-2.39199130D-08. Linear search not attempted -- option 19 set. TrRot= 0.000016 -0.000026 -0.000014 0.000002 -0.000005 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34862 0.00000 0.00000 -0.00004 -0.00002 5.34860 Y1 -0.10624 0.00000 0.00000 0.00009 0.00008 -0.10616 Z1 0.21008 0.00000 0.00000 -0.00013 -0.00012 0.20996 X2 7.32150 0.00000 0.00000 0.00003 0.00006 7.32155 Y2 -1.80028 0.00000 0.00000 0.00015 0.00015 -1.80013 Z2 -0.39944 0.00000 0.00000 -0.00007 -0.00005 -0.39949 X3 2.98232 0.00000 0.00000 0.00000 0.00002 2.98234 Y3 -1.76261 0.00000 0.00000 0.00002 0.00000 -1.76260 Z3 0.43086 0.00000 0.00000 -0.00014 -0.00014 0.43072 X4 3.92131 0.00000 0.00000 0.00008 0.00011 3.92141 Y4 -4.25514 0.00000 0.00000 0.00006 0.00004 -4.25510 Z4 0.22913 0.00000 0.00000 -0.00022 -0.00021 0.22892 X5 -0.95840 0.00000 0.00000 -0.00020 -0.00017 -0.95857 Y5 -3.54871 0.00000 0.00000 0.00015 0.00012 -3.54859 Z5 -1.44085 0.00000 0.00000 -0.00004 -0.00006 -1.44091 X6 -3.39328 0.00001 0.00000 -0.00039 -0.00036 -3.39364 Y6 -2.77331 0.00000 0.00000 0.00067 0.00063 -2.77268 Z6 -2.17942 0.00000 0.00000 0.00109 0.00106 -2.17837 X7 -1.34310 0.00000 0.00000 0.00054 0.00057 -1.34254 Y7 -4.39053 0.00000 0.00000 -0.00052 -0.00055 -4.39108 Z7 1.31243 0.00000 0.00000 -0.00019 -0.00021 1.31222 X8 -3.96639 0.00000 0.00000 0.00075 0.00078 -3.96561 Y8 -4.88982 0.00000 0.00000 -0.00147 -0.00151 -4.89134 Z8 1.48554 0.00000 0.00000 0.00010 0.00007 1.48560 X9 -0.68386 0.00000 0.00000 0.00021 0.00022 -0.68364 Y9 -2.22812 0.00000 0.00000 -0.00059 -0.00062 -2.22874 Z9 3.09215 0.00000 0.00000 0.00005 0.00003 3.09218 X10 1.85088 0.00000 0.00000 0.00002 0.00003 1.85090 Y10 -1.34050 0.00000 0.00000 -0.00004 -0.00006 -1.34056 Z10 2.79310 0.00000 0.00000 -0.00012 -0.00013 2.79297 X11 7.31547 0.00000 0.00000 -0.00003 -0.00001 7.31546 Y11 -4.52947 0.00000 0.00000 0.00012 0.00012 -4.52935 Z11 3.28636 0.00000 0.00000 -0.00008 -0.00006 3.28630 X12 7.73399 0.00000 0.00000 0.00018 0.00022 7.73421 Y12 -6.20562 0.00000 0.00000 0.00015 0.00016 -6.20547 Z12 -1.18566 0.00000 0.00000 -0.00007 -0.00005 -1.18571 X13 6.60557 0.00000 0.00000 0.00006 0.00009 6.60566 Y13 -4.20573 0.00000 0.00000 0.00012 0.00012 -4.20562 Z13 0.51349 0.00000 0.00000 -0.00011 -0.00009 0.51340 X14 -5.08513 0.00000 0.00000 -0.00010 -0.00007 -5.08520 Y14 -4.44315 0.00000 0.00000 0.00012 0.00008 -4.44307 Z14 -0.93775 0.00000 0.00000 0.00075 0.00071 -0.93704 X15 -5.33817 0.00000 0.00000 -0.00091 -0.00086 -5.33904 Y15 -6.93218 0.00000 0.00000 0.00100 0.00096 -6.93122 Z15 -2.36904 0.00000 0.00000 -0.00063 -0.00067 -2.36971 X16 -7.58557 0.00001 0.00000 0.00015 0.00018 -7.58539 Y16 -3.12455 0.00000 0.00000 0.00013 0.00007 -3.12448 Z16 -0.56969 0.00000 0.00000 0.00248 0.00243 -0.56725 X17 5.17863 0.00000 0.00000 -0.00005 -0.00003 5.17860 Y17 1.27725 0.00000 0.00000 0.00007 0.00006 1.27731 Z17 -1.30050 0.00000 0.00000 -0.00015 -0.00014 -1.30064 X18 5.68076 0.00000 0.00000 -0.00009 -0.00009 5.68067 Y18 0.84955 0.00000 0.00000 0.00012 0.00011 0.84966 Z18 2.01196 0.00000 0.00000 -0.00013 -0.00012 2.01184 X19 -0.29981 0.00000 0.00000 -0.00083 -0.00078 -0.30060 Y19 -5.13207 0.00000 0.00000 0.00038 0.00036 -5.13171 Z19 -2.59782 0.00000 0.00000 -0.00071 -0.00073 -2.59855 X20 -0.25459 0.00000 0.00000 0.00115 0.00117 -0.25341 Y20 -6.08413 0.00000 0.00000 -0.00024 -0.00027 -6.08440 Z20 1.75027 0.00000 0.00000 -0.00066 -0.00067 1.74960 X21 -2.01751 0.00000 0.00000 -0.00012 -0.00012 -2.01763 Y21 -0.69583 0.00000 0.00000 -0.00077 -0.00080 -0.69663 Z21 2.69753 0.00000 0.00000 0.00041 0.00038 2.69791 X22 -0.89092 0.00000 0.00000 0.00053 0.00053 -0.89039 Y22 -2.78745 0.00000 0.00000 -0.00091 -0.00094 -2.78839 Z22 5.06341 0.00000 0.00000 -0.00001 -0.00002 5.06338 X23 6.65193 0.00000 0.00000 -0.00004 -0.00002 6.65191 Y23 -6.35852 0.00000 0.00000 0.00011 0.00011 -6.35841 Z23 3.97227 0.00000 0.00000 -0.00011 -0.00009 3.97218 X24 6.44870 0.00000 0.00000 -0.00009 -0.00008 6.44862 Y24 -3.05101 0.00000 0.00000 0.00011 0.00011 -3.05090 Z24 4.43333 0.00000 0.00000 -0.00010 -0.00009 4.43324 X25 9.36547 0.00000 0.00000 -0.00004 -0.00002 9.36544 Y25 -4.43776 0.00000 0.00000 0.00014 0.00015 -4.43761 Z25 3.50143 0.00000 0.00000 -0.00001 0.00002 3.50145 X26 7.11756 0.00000 0.00000 0.00025 0.00030 7.11785 Y26 -8.08032 0.00000 0.00000 0.00013 0.00013 -8.08019 Z26 -0.58717 0.00000 0.00000 -0.00006 -0.00004 -0.58721 X27 9.79302 0.00000 0.00000 0.00017 0.00022 9.79323 Y27 -6.12557 0.00000 0.00000 0.00025 0.00026 -6.12531 Z27 -1.09427 0.00000 0.00000 -0.00004 -0.00001 -1.09428 X28 7.12228 0.00000 0.00000 0.00019 0.00024 7.12252 Y28 -5.87002 0.00000 0.00000 0.00011 0.00011 -5.86991 Z28 -3.12509 0.00000 0.00000 -0.00009 -0.00007 -3.12516 X29 -6.14832 0.00000 0.00000 -0.00197 -0.00191 -6.15022 Y29 -6.59098 0.00000 0.00000 0.00215 0.00210 -6.58888 Z29 -4.23597 0.00000 0.00000 0.00003 -0.00001 -4.23598 X30 -6.58121 0.00000 0.00000 -0.00034 -0.00029 -6.58149 Y30 -8.20589 0.00000 0.00000 0.00037 0.00032 -8.20557 Z30 -1.32653 0.00000 0.00000 -0.00072 -0.00076 -1.32729 X31 -3.50973 -0.00001 0.00000 -0.00105 -0.00099 -3.51072 Y31 -7.85978 0.00000 0.00000 0.00113 0.00110 -7.85869 Z31 -2.59582 0.00000 0.00000 -0.00223 -0.00226 -2.59808 X32 -8.40690 0.00000 0.00000 -0.00010 -0.00006 -8.40697 Y32 -2.62578 0.00000 0.00000 0.00207 0.00202 -2.62377 Z32 -2.39434 0.00000 0.00000 0.00312 0.00307 -2.39127 X33 -7.29396 0.00000 0.00000 0.00056 0.00058 -7.29337 Y33 -1.41585 0.00000 0.00000 -0.00103 -0.00109 -1.41693 Z33 0.53449 0.00000 0.00000 0.00418 0.00413 0.53862 X34 -8.89415 0.00000 0.00000 0.00014 0.00017 -8.89399 Y34 -4.36698 0.00000 0.00000 -0.00068 -0.00074 -4.36772 Z34 0.42968 0.00000 0.00000 0.00148 0.00142 0.43111 X35 0.27445 0.00000 0.00000 0.00008 0.00011 0.27456 Y35 1.08355 0.00000 0.00000 -0.00001 -0.00003 1.08351 Z35 -2.14321 0.00000 0.00000 -0.00025 -0.00026 -2.14347 X36 -0.13877 0.00000 0.00000 -0.00002 -0.00002 -0.13879 Y36 3.85484 0.00000 0.00000 -0.00006 -0.00009 3.85475 Z36 0.61754 0.00000 0.00000 -0.00012 -0.00014 0.61740 X37 -2.32790 -0.00001 0.00000 0.00009 0.00009 -2.32781 Y37 4.01011 0.00000 0.00000 -0.00004 -0.00008 4.01003 Z37 -0.77823 0.00000 0.00000 -0.00028 -0.00031 -0.77854 X38 1.07215 0.00000 0.00000 -0.00004 -0.00001 1.07214 Y38 -1.49277 0.00000 0.00000 0.00002 0.00000 -1.49277 Z38 -1.75658 0.00000 0.00000 -0.00011 -0.00012 -1.75670 X39 2.04622 0.00000 0.00000 -0.00003 0.00001 2.04623 Y39 -1.29762 0.00000 0.00000 -0.00012 -0.00013 -1.29776 Z39 -4.04523 0.00000 0.00000 -0.00013 -0.00014 -4.04536 X40 -0.21194 0.00000 0.00000 -0.00017 -0.00017 -0.21211 Y40 2.96614 0.00000 0.00000 -0.00018 -0.00021 2.96593 Z40 2.46289 0.00000 0.00000 -0.00019 -0.00020 2.46269 X41 -2.21929 0.00000 0.00000 0.00021 0.00022 -2.21907 Y41 4.90061 0.00000 0.00000 0.00000 -0.00004 4.90057 Z41 -2.62125 0.00000 0.00000 -0.00025 -0.00027 -2.62153 X42 -4.87508 0.00000 0.00000 0.00004 0.00005 -4.87503 Y42 3.44096 0.00000 0.00000 -0.00013 -0.00017 3.44079 Z42 0.08039 0.00001 0.00000 -0.00047 -0.00051 0.07988 X43 -6.84772 0.00000 0.00000 0.00023 0.00024 -6.84747 Y43 3.56488 0.00000 0.00000 -0.00095 -0.00100 3.56388 Z43 -1.68226 0.00000 0.00000 -0.00073 -0.00077 -1.68303 X44 -5.47007 0.00000 0.00000 -0.00018 -0.00019 -5.47026 Y44 3.03907 0.00000 0.00000 0.00068 0.00064 3.03970 Z44 2.63278 -0.00001 0.00000 -0.00043 -0.00047 2.63231 X45 -9.34077 0.00000 0.00000 0.00018 0.00019 -9.34058 Y45 3.29168 0.00000 0.00000 -0.00098 -0.00104 3.29064 Z45 -0.92523 0.00001 0.00000 -0.00092 -0.00098 -0.92621 X46 -6.40820 0.00000 0.00000 0.00042 0.00044 -6.40775 Y46 3.89409 0.00000 0.00000 -0.00161 -0.00166 3.89243 Z46 -3.65657 0.00001 0.00000 -0.00077 -0.00081 -3.65739 X47 -7.96328 -0.00001 0.00000 -0.00024 -0.00025 -7.96354 Y47 2.76397 0.00000 0.00000 0.00073 0.00067 2.76464 Z47 3.38416 0.00000 0.00000 -0.00062 -0.00067 3.38349 X48 -3.99554 0.00000 0.00000 -0.00031 -0.00032 -3.99586 Y48 3.01812 0.00000 0.00000 0.00133 0.00129 3.01941 Z48 4.05296 0.00000 0.00000 -0.00029 -0.00032 4.05264 X49 -9.90406 0.00001 0.00000 -0.00006 -0.00006 -9.90413 Y49 2.89667 0.00000 0.00000 -0.00009 -0.00016 2.89651 Z49 1.61091 -0.00001 0.00000 -0.00087 -0.00093 1.60998 X50 -10.84481 0.00000 0.00000 0.00032 0.00033 -10.84447 Y50 3.39522 0.00000 0.00000 -0.00166 -0.00172 3.39350 Z50 -2.31021 0.00001 0.00000 -0.00112 -0.00118 -2.31139 X51 -8.39967 0.00000 0.00000 -0.00044 -0.00046 -8.40012 Y51 2.47357 0.00000 0.00000 0.00143 0.00137 2.47494 Z51 5.36318 -0.00001 0.00000 -0.00059 -0.00064 5.36254 X52 -11.85200 0.00000 0.00000 -0.00011 -0.00011 -11.85211 Y52 2.69830 0.00000 0.00000 -0.00006 -0.00013 2.69817 Z52 2.21061 0.00000 0.00000 -0.00103 -0.00110 2.20951 X53 2.18409 0.00000 0.00000 0.00001 0.00000 2.18409 Y53 5.27559 0.00000 0.00000 -0.00004 -0.00006 5.27554 Z53 0.12178 0.00000 0.00000 0.00008 0.00007 0.12185 X54 3.80242 0.00000 0.00000 -0.00010 -0.00011 3.80231 Y54 5.75485 0.00000 0.00000 -0.00014 -0.00015 5.75470 Z54 2.15226 0.00000 0.00000 0.00019 0.00019 2.15245 X55 2.84933 0.00000 0.00000 0.00014 0.00014 2.84947 Y55 6.15030 0.00000 0.00000 0.00007 0.00006 6.15035 Z55 -2.28373 0.00000 0.00000 0.00015 0.00015 -2.28358 X56 6.03645 0.00000 0.00000 -0.00008 -0.00010 6.03635 Y56 7.08567 0.00000 0.00000 -0.00013 -0.00013 7.08554 Z56 1.79714 0.00000 0.00000 0.00037 0.00038 1.79752 X57 3.30905 0.00000 0.00000 -0.00020 -0.00022 3.30883 Y57 5.06589 0.00000 0.00000 -0.00023 -0.00024 5.06565 Z57 4.01911 0.00000 0.00000 0.00013 0.00013 4.01924 X58 5.08846 0.00000 0.00000 0.00016 0.00016 5.08862 Y58 7.46035 0.00000 0.00000 0.00008 0.00008 7.46043 Z58 -2.63795 0.00000 0.00000 0.00033 0.00034 -2.63761 X59 1.65039 0.00000 0.00000 0.00022 0.00024 1.65063 Y59 5.74770 0.00000 0.00000 0.00016 0.00014 5.74784 Z59 -3.89301 0.00000 0.00000 0.00007 0.00006 -3.89295 X60 6.68772 0.00000 0.00000 0.00005 0.00004 6.68777 Y60 7.93466 0.00000 0.00000 -0.00002 -0.00002 7.93464 Z60 -0.60027 0.00000 0.00000 0.00044 0.00046 -0.59981 X61 7.27383 0.00000 0.00000 -0.00016 -0.00019 7.27364 Y61 7.44265 0.00000 0.00000 -0.00021 -0.00021 7.44244 Z61 3.38918 0.00000 0.00000 0.00045 0.00047 3.38965 X62 5.59868 0.00000 0.00000 0.00026 0.00027 5.59895 Y62 8.10903 0.00000 0.00000 0.00017 0.00017 8.10920 Z62 -4.51230 0.00000 0.00000 0.00039 0.00040 -4.51190 X63 8.43806 0.00000 0.00000 0.00007 0.00006 8.43812 Y63 8.95847 0.00000 0.00000 -0.00001 -0.00001 8.95847 Z63 -0.88816 0.00000 0.00000 0.00058 0.00061 -0.88756 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004134 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-1.271692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831424 -0.111774 0.104532 2 8 0 3.856477 -1.031298 -0.213790 3 6 0 1.562581 -0.962390 0.232622 4 8 0 2.033008 -2.291771 0.135267 5 6 0 -0.544405 -1.874227 -0.743281 6 8 0 -1.825919 -1.441470 -1.132859 7 6 0 -0.751508 -2.303875 0.717916 8 8 0 -2.144225 -2.540324 0.816264 9 6 0 -0.377167 -1.158975 1.649143 10 8 0 0.972541 -0.716917 1.482653 11 6 0 3.831216 -2.459000 1.748627 12 6 0 4.027371 -3.369729 -0.611066 13 6 0 3.454185 -2.292442 0.281089 14 6 0 -2.736146 -2.302057 -0.465797 15 6 0 -2.898976 -3.622047 -1.212494 16 6 0 -4.044495 -1.576662 -0.271757 17 1 0 2.753284 0.615322 -0.700634 18 1 0 3.020276 0.398326 1.053231 19 1 0 -0.214877 -2.723743 -1.349966 20 1 0 -0.192215 -3.209219 0.955008 21 1 0 -1.067623 -0.336170 1.435985 22 1 0 -0.488934 -1.444263 2.695036 23 1 0 3.462243 -3.416723 2.120747 24 1 0 3.390070 -1.662720 2.350461 25 1 0 4.917141 -2.430975 1.858636 26 1 0 3.682734 -4.352486 -0.285060 27 1 0 5.117740 -3.348472 -0.566486 28 1 0 3.703835 -3.194295 -1.637799 29 1 0 -3.327860 -3.440611 -2.200196 30 1 0 -3.567809 -4.278676 -0.653190 31 1 0 -1.941765 -4.132865 -1.332306 32 1 0 -4.477144 -1.311148 -1.237780 33 1 0 -3.870201 -0.671488 0.305398 34 1 0 -4.748070 -2.216335 0.264209 35 8 0 0.155184 0.560429 -1.137558 36 6 0 -0.029679 2.042989 0.311835 37 6 0 -1.188658 2.141936 -0.423856 38 6 0 0.550914 -0.809223 -0.922858 39 8 0 1.064286 -0.726269 -2.136409 40 1 0 -0.074509 1.581602 1.292327 41 1 0 -1.125067 2.603869 -1.403196 42 6 0 -2.540760 1.871197 0.037159 43 6 0 -3.586140 1.949238 -0.892936 44 6 0 -2.855374 1.676408 1.390559 45 6 0 -4.906691 1.834093 -0.487079 46 1 0 -3.353539 2.109812 -1.939866 47 6 0 -4.176046 1.560272 1.793441 48 1 0 -2.073022 1.656462 2.139756 49 6 0 -5.204501 1.642583 0.857642 50 1 0 -5.703724 1.898183 -1.217991 51 1 0 -4.406575 1.420243 2.842677 52 1 0 -6.236143 1.560663 1.179028 53 6 0 1.213271 2.768178 0.039450 54 6 0 2.078006 3.013642 1.109128 55 6 0 1.570210 3.213504 -1.238373 56 6 0 3.273260 3.692790 0.911702 57 1 0 1.813008 2.662437 2.100823 58 6 0 2.767951 3.881619 -1.435242 59 1 0 0.928894 3.006052 -2.086195 60 6 0 3.622556 4.124694 -0.361699 61 1 0 3.934406 3.875634 1.750541 62 1 0 3.041431 4.211304 -2.430754 63 1 0 4.558811 4.646772 -0.521412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1758502 0.1252446 0.0860206 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3799.1790652838 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3799.1145065184 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= 63. 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= 774 RedAO= T EigKep= 1.66D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000005 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45326307. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3856. Iteration 1 A*A^-1 deviation from orthogonality is 6.36D-15 for 3848 71. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3856. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3849 196. Error on total polarization charges = 0.01469 SCF Done: E(RwB97XD) = -1535.14601044 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000108 -0.000000064 -0.000000050 2 8 0.000002185 0.000000882 -0.000000394 3 6 -0.000000424 -0.000000409 -0.000000189 4 8 -0.000001969 -0.000000279 -0.000000408 5 6 -0.000003215 -0.000001701 -0.000001340 6 8 0.000005330 -0.000000862 0.000003223 7 6 -0.000001304 -0.000003111 -0.000002462 8 8 0.000002130 0.000001127 -0.000003112 9 6 -0.000000358 0.000001393 0.000000786 10 8 -0.000001514 -0.000000055 0.000001273 11 6 -0.000000460 0.000000156 0.000001369 12 6 -0.000000046 -0.000000018 0.000000290 13 6 0.000000276 0.000000458 0.000000035 14 6 -0.000000657 0.000003389 0.000001806 15 6 0.000000898 -0.000004292 -0.000003670 16 6 0.000004905 -0.000003177 -0.000004916 17 1 0.000000124 0.000000267 -0.000000100 18 1 0.000000056 0.000000431 0.000001227 19 1 -0.000002048 0.000002097 0.000001903 20 1 -0.000001774 0.000002189 -0.000001362 21 1 0.000001813 -0.000001817 -0.000000037 22 1 -0.000000112 0.000000436 -0.000000807 23 1 -0.000000497 -0.000000527 0.000000466 24 1 -0.000000676 0.000000388 0.000000844 25 1 0.000001777 0.000000230 0.000000670 26 1 -0.000000158 -0.000000113 0.000000245 27 1 0.000001844 0.000000246 0.000000361 28 1 -0.000000079 0.000000198 -0.000001314 29 1 0.000002154 -0.000001601 0.000005051 30 1 0.000002190 0.000000456 -0.000002964 31 1 -0.000007763 0.000004198 0.000000894 32 1 0.000000288 -0.000000799 0.000001344 33 1 0.000002656 -0.000005704 -0.000000885 34 1 -0.000001034 -0.000001285 -0.000000729 35 8 -0.000000347 0.000000859 0.000000066 36 6 0.000002291 -0.000002151 0.000001183 37 6 -0.000004275 0.000000965 -0.000000555 38 6 -0.000000434 0.000002244 0.000000757 39 8 0.000001038 -0.000000193 -0.000001131 40 1 0.000000385 -0.000000524 0.000001419 41 1 -0.000000075 -0.000000014 -0.000001682 42 6 -0.000001041 0.000000397 0.000000824 43 6 0.000004075 0.000001472 0.000000010 44 6 0.000001730 0.000001471 -0.000003431 45 6 -0.000002978 -0.000001254 0.000004429 46 1 0.000000290 -0.000000844 0.000004205 47 6 -0.000004936 0.000001075 -0.000000166 48 1 -0.000001901 0.000000663 -0.000002674 49 6 0.000002792 0.000000917 -0.000002451 50 1 0.000001976 -0.000000432 0.000003271 51 1 -0.000000337 0.000000696 -0.000004335 52 1 -0.000001102 -0.000000288 0.000000188 53 6 -0.000000433 0.000000027 0.000000067 54 6 -0.000000313 0.000000181 0.000000658 55 6 -0.000000488 0.000000063 0.000000393 56 6 -0.000000181 0.000000371 0.000000540 57 1 -0.000000151 0.000000043 0.000000480 58 6 -0.000000252 0.000000284 0.000000118 59 1 -0.000000433 -0.000000218 -0.000000408 60 6 0.000000167 0.000000543 0.000000791 61 1 0.000000215 0.000000344 0.000000562 62 1 -0.000000072 0.000000190 -0.000000295 63 1 0.000000144 0.000000388 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007763 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13646 0.00008 0.00020 0.00039 0.00042 Eigenvalues --- 0.00058 0.00079 0.00082 0.00113 0.00121 Eigenvalues --- 0.00141 0.00145 0.00184 0.00191 0.00224 Eigenvalues --- 0.00272 0.00285 0.00335 0.00379 0.00466 Eigenvalues --- 0.00568 0.00705 0.00782 0.00856 0.00943 Eigenvalues --- 0.01073 0.01181 0.01446 0.01493 0.01509 Eigenvalues --- 0.01619 0.01726 0.01762 0.02234 0.02387 Eigenvalues --- 0.02494 0.02597 0.02790 0.03015 0.03092 Eigenvalues --- 0.03231 0.03301 0.03388 0.03504 0.03748 Eigenvalues --- 0.04093 0.04699 0.04785 0.05052 0.05073 Eigenvalues --- 0.05217 0.05284 0.05317 0.05430 0.05546 Eigenvalues --- 0.05617 0.05804 0.05933 0.05987 0.06150 Eigenvalues --- 0.06286 0.06395 0.06476 0.06834 0.07032 Eigenvalues --- 0.07356 0.07462 0.07584 0.07737 0.08300 Eigenvalues --- 0.08494 0.08752 0.08847 0.09357 0.09646 Eigenvalues --- 0.09794 0.09963 0.10169 0.10306 0.10340 Eigenvalues --- 0.10539 0.10582 0.10766 0.11277 0.11590 Eigenvalues --- 0.11671 0.12305 0.12472 0.12794 0.13228 Eigenvalues --- 0.13509 0.13870 0.14943 0.15609 0.16462 Eigenvalues --- 0.16632 0.17106 0.17703 0.17953 0.18341 Eigenvalues --- 0.18451 0.18591 0.20074 0.20522 0.20657 Eigenvalues --- 0.20674 0.20957 0.21855 0.22052 0.22409 Eigenvalues --- 0.22584 0.23899 0.24702 0.25287 0.25538 Eigenvalues --- 0.26457 0.28114 0.30438 0.30503 0.30736 Eigenvalues --- 0.34217 0.36509 0.37138 0.38675 0.40354 Eigenvalues --- 0.42946 0.43187 0.44576 0.45466 0.45663 Eigenvalues --- 0.46141 0.51516 0.54390 0.55179 0.56212 Eigenvalues --- 0.56776 0.58821 0.60847 0.61767 0.64252 Eigenvalues --- 0.64430 0.66888 0.68346 0.68640 0.70844 Eigenvalues --- 0.71001 0.74376 0.74570 0.76400 0.78155 Eigenvalues --- 0.78565 0.79374 0.79736 0.80212 0.80577 Eigenvalues --- 0.82835 0.83651 0.84016 0.84700 0.85254 Eigenvalues --- 0.85833 0.86101 0.86485 0.88180 0.89403 Eigenvalues --- 0.89933 0.90508 0.91949 0.93906 0.94616 Eigenvalues --- 0.98043 1.01776 1.02023 1.02423 1.10732 Eigenvalues --- 1.10937 1.13330 1.13747 1.24764 1.30121 Eigenvalues --- 1.30492 1.30750 1.32734 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.55062 0.49876 -0.33145 -0.30414 -0.30088 Z38 Z36 X36 X39 Y37 1 -0.17851 -0.16134 0.16108 0.11943 -0.11828 RFO step: Lambda0=1.832665963D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000004 -0.000003 0.000004 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34860 0.00000 0.00000 -0.00006 -0.00006 5.34854 Y1 -0.10616 0.00000 0.00000 -0.00005 -0.00005 -0.10621 Z1 0.20996 0.00000 0.00000 0.00034 0.00033 0.21029 X2 7.32155 0.00000 0.00000 0.00003 0.00004 7.32159 Y2 -1.80013 0.00000 0.00000 0.00000 -0.00001 -1.80014 Z2 -0.39949 0.00000 0.00000 0.00052 0.00051 -0.39898 X3 2.98234 0.00000 0.00000 -0.00006 -0.00005 2.98229 Y3 -1.76260 0.00000 0.00000 -0.00009 -0.00010 -1.76270 Z3 0.43072 0.00000 0.00000 0.00011 0.00010 0.43082 X4 3.92141 0.00000 0.00000 -0.00001 0.00000 3.92141 Y4 -4.25510 0.00000 0.00000 -0.00007 -0.00007 -4.25517 Z4 0.22892 0.00000 0.00000 0.00007 0.00007 0.22899 X5 -0.95857 0.00000 0.00000 0.00009 0.00009 -0.95848 Y5 -3.54859 0.00000 0.00000 -0.00008 -0.00008 -3.54867 Z5 -1.44091 0.00000 0.00000 -0.00022 -0.00021 -1.44112 X6 -3.39364 0.00001 0.00000 0.00014 0.00014 -3.39350 Y6 -2.77268 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0.61737 X37 -2.32781 0.00000 0.00000 -0.00003 -0.00002 -2.32783 Y37 4.01003 0.00000 0.00000 0.00001 0.00001 4.01004 Z37 -0.77854 0.00000 0.00000 0.00014 0.00015 -0.77839 X38 1.07214 0.00000 0.00000 0.00008 0.00008 1.07222 Y38 -1.49277 0.00000 0.00000 -0.00003 -0.00004 -1.49281 Z38 -1.75670 0.00000 0.00000 -0.00001 0.00000 -1.75670 X39 2.04623 0.00000 0.00000 0.00021 0.00020 2.04643 Y39 -1.29776 0.00000 0.00000 0.00007 0.00007 -1.29769 Z39 -4.04536 0.00000 0.00000 0.00005 0.00005 -4.04531 X40 -0.21211 0.00000 0.00000 0.00024 0.00025 -0.21186 Y40 2.96593 0.00000 0.00000 -0.00004 -0.00004 2.96589 Z40 2.46269 0.00000 0.00000 -0.00002 -0.00001 2.46268 X41 -2.21907 0.00000 0.00000 -0.00014 -0.00014 -2.21921 Y41 4.90057 0.00000 0.00000 -0.00004 -0.00004 4.90053 Z41 -2.62153 0.00000 0.00000 0.00010 0.00011 -2.62141 X42 -4.87503 0.00000 0.00000 0.00003 0.00004 -4.87500 Y42 3.44079 0.00000 0.00000 0.00010 0.00011 3.44090 Z42 0.07988 0.00000 0.00000 0.00036 0.00038 0.08026 X43 -6.84747 0.00000 0.00000 -0.00011 -0.00011 -6.84758 Y43 3.56388 0.00000 0.00000 0.00016 0.00016 3.56403 Z43 -1.68303 0.00000 0.00000 0.00053 0.00055 -1.68248 X44 -5.47026 0.00000 0.00000 0.00023 0.00024 -5.47002 Y44 3.03970 0.00000 0.00000 0.00014 0.00015 3.03985 Z44 2.63231 0.00000 0.00000 0.00042 0.00044 2.63275 X45 -9.34058 0.00000 0.00000 -0.00006 -0.00005 -9.34063 Y45 3.29064 0.00000 0.00000 0.00022 0.00022 3.29087 Z45 -0.92621 0.00000 0.00000 0.00075 0.00078 -0.92543 X46 -6.40775 0.00000 0.00000 -0.00026 -0.00026 -6.40801 Y46 3.89243 0.00000 0.00000 0.00013 0.00014 3.89257 Z46 -3.65739 0.00000 0.00000 0.00049 0.00051 -3.65688 X47 -7.96354 0.00000 0.00000 0.00028 0.00029 -7.96324 Y47 2.76464 0.00000 0.00000 0.00023 0.00023 2.76487 Z47 3.38349 0.00000 0.00000 0.00065 0.00067 3.38416 X48 -3.99586 0.00000 0.00000 0.00034 0.00036 -3.99550 Y48 3.01941 0.00000 0.00000 0.00012 0.00012 3.01953 Z48 4.05264 0.00000 0.00000 0.00029 0.00031 4.05294 X49 -9.90413 0.00000 0.00000 0.00014 0.00015 -9.90398 Y49 2.89651 0.00000 0.00000 0.00026 0.00026 2.89677 Z49 1.60998 0.00000 0.00000 0.00081 0.00084 1.61081 X50 -10.84447 0.00000 0.00000 -0.00017 -0.00017 -10.84464 Y50 3.39350 0.00000 0.00000 0.00025 0.00026 3.39376 Z50 -2.31139 0.00000 0.00000 0.00088 0.00091 -2.31047 X51 -8.40012 0.00000 0.00000 0.00043 0.00045 -8.39968 Y51 2.47494 0.00000 0.00000 0.00028 0.00029 2.47523 Z51 5.36254 0.00000 0.00000 0.00069 0.00072 5.36326 X52 -11.85211 0.00000 0.00000 0.00018 0.00019 -11.85192 Y52 2.69817 0.00000 0.00000 0.00032 0.00033 2.69850 Z52 2.20951 0.00000 0.00000 0.00098 0.00102 2.21053 X53 2.18409 0.00000 0.00000 0.00003 0.00004 2.18413 Y53 5.27554 0.00000 0.00000 0.00001 0.00000 5.27554 Z53 0.12185 0.00000 0.00000 -0.00022 -0.00022 0.12163 X54 3.80231 0.00000 0.00000 0.00006 0.00007 3.80238 Y54 5.75470 0.00000 0.00000 0.00028 0.00028 5.75498 Z54 2.15245 0.00000 0.00000 -0.00031 -0.00032 2.15213 X55 2.84947 0.00000 0.00000 -0.00009 -0.00009 2.84939 Y55 6.15035 0.00000 0.00000 -0.00018 -0.00018 6.15017 Z55 -2.28358 0.00000 0.00000 -0.00032 -0.00032 -2.28390 X56 6.03635 0.00000 0.00000 -0.00002 -0.00001 6.03634 Y56 7.08554 0.00000 0.00000 0.00037 0.00037 7.08591 Z56 1.79752 0.00000 0.00000 -0.00050 -0.00051 1.79701 X57 3.30883 0.00000 0.00000 0.00015 0.00016 3.30899 Y57 5.06565 0.00000 0.00000 0.00044 0.00043 5.06609 Z57 4.01924 0.00000 0.00000 -0.00023 -0.00024 4.01901 X58 5.08862 0.00000 0.00000 -0.00017 -0.00017 5.08846 Y58 7.46043 0.00000 0.00000 -0.00009 -0.00009 7.46033 Z58 -2.63761 0.00000 0.00000 -0.00050 -0.00051 -2.63812 X59 1.65063 0.00000 0.00000 -0.00011 -0.00011 1.65051 Y59 5.74784 0.00000 0.00000 -0.00041 -0.00041 5.74743 Z59 -3.89295 0.00000 0.00000 -0.00025 -0.00025 -3.89319 X60 6.68777 0.00000 0.00000 -0.00014 -0.00013 6.68764 Y60 7.93464 0.00000 0.00000 0.00019 0.00018 7.93483 Z60 -0.59981 0.00000 0.00000 -0.00059 -0.00061 -0.60042 X61 7.27364 0.00000 0.00000 0.00000 0.00002 7.27366 Y61 7.44244 0.00000 0.00000 0.00059 0.00058 7.44302 Z61 3.38965 0.00000 0.00000 -0.00057 -0.00058 3.38907 X62 5.59895 0.00000 0.00000 -0.00026 -0.00026 5.59869 Y62 8.10920 0.00000 0.00000 -0.00024 -0.00024 8.10896 Z62 -4.51190 0.00000 0.00000 -0.00058 -0.00059 -4.51249 X63 8.43812 0.00000 0.00000 -0.00020 -0.00019 8.43792 Y63 8.95847 0.00000 0.00000 0.00026 0.00025 8.95872 Z63 -0.88756 0.00000 0.00000 -0.00074 -0.00075 -0.88831 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-3.993472D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831424 -0.111774 0.104532 2 8 0 3.856477 -1.031298 -0.213790 3 6 0 1.562581 -0.962390 0.232622 4 8 0 2.033008 -2.291771 0.135267 5 6 0 -0.544405 -1.874227 -0.743281 6 8 0 -1.825919 -1.441470 -1.132859 7 6 0 -0.751508 -2.303875 0.717916 8 8 0 -2.144225 -2.540324 0.816264 9 6 0 -0.377167 -1.158975 1.649143 10 8 0 0.972541 -0.716917 1.482653 11 6 0 3.831216 -2.459000 1.748627 12 6 0 4.027371 -3.369729 -0.611066 13 6 0 3.454185 -2.292442 0.281089 14 6 0 -2.736146 -2.302057 -0.465797 15 6 0 -2.898976 -3.622047 -1.212494 16 6 0 -4.044495 -1.576662 -0.271757 17 1 0 2.753284 0.615322 -0.700634 18 1 0 3.020276 0.398326 1.053231 19 1 0 -0.214877 -2.723743 -1.349966 20 1 0 -0.192215 -3.209219 0.955008 21 1 0 -1.067623 -0.336170 1.435985 22 1 0 -0.488934 -1.444263 2.695036 23 1 0 3.462243 -3.416723 2.120747 24 1 0 3.390070 -1.662720 2.350461 25 1 0 4.917141 -2.430975 1.858636 26 1 0 3.682734 -4.352486 -0.285060 27 1 0 5.117740 -3.348472 -0.566486 28 1 0 3.703835 -3.194295 -1.637799 29 1 0 -3.327860 -3.440611 -2.200196 30 1 0 -3.567809 -4.278676 -0.653190 31 1 0 -1.941765 -4.132865 -1.332306 32 1 0 -4.477144 -1.311148 -1.237780 33 1 0 -3.870201 -0.671488 0.305398 34 1 0 -4.748070 -2.216335 0.264209 35 8 0 0.155184 0.560429 -1.137558 36 6 0 -0.029679 2.042989 0.311835 37 6 0 -1.188658 2.141936 -0.423856 38 6 0 0.550914 -0.809223 -0.922858 39 8 0 1.064286 -0.726269 -2.136409 40 1 0 -0.074509 1.581602 1.292327 41 1 0 -1.125067 2.603869 -1.403196 42 6 0 -2.540760 1.871197 0.037159 43 6 0 -3.586140 1.949238 -0.892936 44 6 0 -2.855374 1.676408 1.390559 45 6 0 -4.906691 1.834093 -0.487079 46 1 0 -3.353539 2.109812 -1.939866 47 6 0 -4.176046 1.560272 1.793441 48 1 0 -2.073022 1.656462 2.139756 49 6 0 -5.204501 1.642583 0.857642 50 1 0 -5.703724 1.898183 -1.217991 51 1 0 -4.406575 1.420243 2.842677 52 1 0 -6.236143 1.560663 1.179028 53 6 0 1.213271 2.768178 0.039450 54 6 0 2.078006 3.013642 1.109128 55 6 0 1.570210 3.213504 -1.238373 56 6 0 3.273260 3.692790 0.911702 57 1 0 1.813008 2.662437 2.100823 58 6 0 2.767951 3.881619 -1.435242 59 1 0 0.928894 3.006052 -2.086195 60 6 0 3.622556 4.124694 -0.361699 61 1 0 3.934406 3.875634 1.750541 62 1 0 3.041431 4.211304 -2.430754 63 1 0 4.558811 4.646772 -0.521412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1758502 0.1252446 0.0860206 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31108 -19.26965 -19.26317 -19.26296 -19.25743 Alpha occ. eigenvalues -- -19.25715 -19.24265 -10.39711 -10.39508 -10.39476 Alpha occ. eigenvalues -- -10.39349 -10.34511 -10.34264 -10.34237 -10.34174 Alpha occ. eigenvalues -- -10.33708 -10.33188 -10.31964 -10.31343 -10.30854 Alpha occ. eigenvalues -- -10.30645 -10.30453 -10.30191 -10.30065 -10.30060 Alpha occ. eigenvalues -- -10.29993 -10.29834 -10.29715 -10.29666 -10.27407 Alpha occ. eigenvalues -- -10.27280 -10.27191 -10.26966 -1.22427 -1.20921 Alpha occ. eigenvalues -- -1.18546 -1.15949 -1.10925 -1.10442 -1.02758 Alpha occ. eigenvalues -- -0.98775 -0.97876 -0.92832 -0.92194 -0.91099 Alpha occ. eigenvalues -- -0.88194 -0.86649 -0.86101 -0.84942 -0.83921 Alpha occ. eigenvalues -- -0.83165 -0.80360 -0.80100 -0.78977 -0.75632 Alpha occ. eigenvalues -- -0.74086 -0.73297 -0.72121 -0.71802 -0.70113 Alpha occ. eigenvalues -- -0.69199 -0.67996 -0.66762 -0.65300 -0.63267 Alpha occ. eigenvalues -- -0.62846 -0.62395 -0.61904 -0.59960 -0.59203 Alpha occ. eigenvalues -- -0.58225 -0.57660 -0.57539 -0.57231 -0.56139 Alpha occ. eigenvalues -- -0.55854 -0.55177 -0.54576 -0.54070 -0.53514 Alpha occ. eigenvalues -- -0.52758 -0.52630 -0.52263 -0.52148 -0.51727 Alpha occ. eigenvalues -- -0.51676 -0.50799 -0.50491 -0.49045 -0.48769 Alpha occ. eigenvalues -- -0.48548 -0.48004 -0.47820 -0.47604 -0.47351 Alpha occ. eigenvalues -- -0.46997 -0.46442 -0.46054 -0.45245 -0.45184 Alpha occ. eigenvalues -- -0.44809 -0.44207 -0.44142 -0.44023 -0.43914 Alpha occ. eigenvalues -- -0.43534 -0.43341 -0.43206 -0.42123 -0.40300 Alpha occ. eigenvalues -- -0.39054 -0.38244 -0.37475 -0.36187 -0.35419 Alpha occ. eigenvalues -- -0.35045 -0.34860 -0.34508 -0.34186 -0.33160 Alpha occ. eigenvalues -- -0.29425 Alpha virt. eigenvalues -- -0.06527 -0.00749 0.04366 0.04915 0.06594 Alpha virt. eigenvalues -- 0.11034 0.11135 0.11979 0.12292 0.12793 Alpha virt. eigenvalues -- 0.13174 0.14470 0.15068 0.15521 0.15862 Alpha virt. eigenvalues -- 0.16074 0.16781 0.16950 0.17162 0.17546 Alpha virt. eigenvalues -- 0.17951 0.18420 0.18655 0.18965 0.19342 Alpha virt. eigenvalues -- 0.19642 0.20203 0.20504 0.20690 0.21246 Alpha virt. eigenvalues -- 0.21356 0.21885 0.22361 0.22687 0.22898 Alpha virt. eigenvalues -- 0.23201 0.23591 0.23974 0.24300 0.25307 Alpha virt. eigenvalues -- 0.25528 0.25728 0.26307 0.26672 0.27256 Alpha virt. eigenvalues -- 0.27629 0.29306 0.29951 0.30225 0.30725 Alpha virt. eigenvalues -- 0.30891 0.31353 0.31833 0.32127 0.32448 Alpha virt. eigenvalues -- 0.32672 0.33534 0.34265 0.34428 0.34682 Alpha virt. eigenvalues -- 0.34985 0.35974 0.36031 0.36521 0.36941 Alpha virt. eigenvalues -- 0.37475 0.37555 0.37874 0.38919 0.39063 Alpha virt. eigenvalues -- 0.39503 0.39711 0.40419 0.41365 0.41828 Alpha virt. eigenvalues -- 0.42268 0.43524 0.44079 0.45611 0.45705 Alpha virt. eigenvalues -- 0.46051 0.47603 0.47839 0.47872 0.48137 Alpha virt. eigenvalues -- 0.48280 0.48384 0.48792 0.49173 0.49315 Alpha virt. eigenvalues -- 0.49656 0.50129 0.50515 0.51227 0.51370 Alpha virt. eigenvalues -- 0.51489 0.52049 0.52309 0.52959 0.53677 Alpha virt. eigenvalues -- 0.54005 0.54478 0.54576 0.54937 0.55237 Alpha virt. eigenvalues -- 0.56027 0.57493 0.57871 0.58074 0.58171 Alpha virt. eigenvalues -- 0.58777 0.59042 0.59201 0.59551 0.59830 Alpha virt. eigenvalues -- 0.60557 0.60692 0.61217 0.61619 0.61992 Alpha virt. eigenvalues -- 0.62714 0.63112 0.63614 0.64165 0.64863 Alpha virt. eigenvalues -- 0.64929 0.65208 0.65827 0.66016 0.66368 Alpha virt. eigenvalues -- 0.66916 0.67058 0.67418 0.67687 0.67805 Alpha virt. eigenvalues -- 0.67980 0.68387 0.68494 0.68708 0.68960 Alpha virt. eigenvalues -- 0.69062 0.69472 0.70007 0.70105 0.70550 Alpha virt. eigenvalues -- 0.70991 0.71128 0.71923 0.72287 0.72692 Alpha virt. eigenvalues -- 0.73087 0.73217 0.73777 0.74646 0.74978 Alpha virt. eigenvalues -- 0.75766 0.76208 0.76480 0.76816 0.77440 Alpha virt. eigenvalues -- 0.78721 0.78810 0.79408 0.79999 0.80513 Alpha virt. eigenvalues -- 0.80721 0.80966 0.81635 0.81909 0.82559 Alpha virt. eigenvalues -- 0.82928 0.83424 0.84912 0.85270 0.86214 Alpha virt. eigenvalues -- 0.86843 0.87648 0.88872 0.89115 0.89644 Alpha virt. eigenvalues -- 0.90416 0.91202 0.91387 0.92284 0.92948 Alpha virt. eigenvalues -- 0.93615 0.93851 0.94428 0.95187 0.96478 Alpha virt. eigenvalues -- 0.96888 0.97362 0.98036 0.98259 0.99487 Alpha virt. eigenvalues -- 0.99761 1.00157 1.00641 1.01183 1.02083 Alpha virt. eigenvalues -- 1.03201 1.04311 1.05327 1.05438 1.06368 Alpha virt. eigenvalues -- 1.06906 1.07213 1.07617 1.09286 1.10103 Alpha virt. eigenvalues -- 1.10803 1.11405 1.11744 1.12078 1.13627 Alpha virt. eigenvalues -- 1.14521 1.15419 1.16038 1.16919 1.17192 Alpha virt. eigenvalues -- 1.17641 1.18760 1.18954 1.19843 1.19981 Alpha virt. eigenvalues -- 1.21247 1.21493 1.21683 1.22850 1.23781 Alpha virt. eigenvalues -- 1.24509 1.25283 1.25663 1.26399 1.28536 Alpha virt. eigenvalues -- 1.29671 1.30318 1.31306 1.31977 1.32362 Alpha virt. eigenvalues -- 1.33483 1.34223 1.34966 1.35128 1.36150 Alpha virt. eigenvalues -- 1.36907 1.38475 1.39129 1.40824 1.41923 Alpha virt. eigenvalues -- 1.42407 1.43285 1.44844 1.45467 1.46321 Alpha virt. eigenvalues -- 1.46765 1.48518 1.48845 1.49915 1.50657 Alpha virt. eigenvalues -- 1.50954 1.51593 1.52119 1.52272 1.53059 Alpha virt. eigenvalues -- 1.53462 1.53732 1.53880 1.54743 1.55035 Alpha virt. eigenvalues -- 1.55446 1.55838 1.56381 1.56876 1.57277 Alpha virt. eigenvalues -- 1.57933 1.58448 1.58621 1.58978 1.59491 Alpha virt. eigenvalues -- 1.60229 1.61117 1.61715 1.62063 1.62623 Alpha virt. eigenvalues -- 1.62860 1.63269 1.63597 1.63810 1.64173 Alpha virt. eigenvalues -- 1.65096 1.65651 1.65933 1.65974 1.66612 Alpha virt. eigenvalues -- 1.67430 1.67972 1.68211 1.68595 1.69082 Alpha virt. eigenvalues -- 1.69768 1.70320 1.70678 1.71184 1.71330 Alpha virt. eigenvalues -- 1.71891 1.72731 1.72950 1.74047 1.74968 Alpha virt. eigenvalues -- 1.75494 1.75943 1.76508 1.77043 1.77161 Alpha virt. eigenvalues -- 1.78192 1.78807 1.79495 1.79764 1.81023 Alpha virt. eigenvalues -- 1.81185 1.81766 1.82035 1.82663 1.83264 Alpha virt. eigenvalues -- 1.83704 1.84257 1.84445 1.85636 1.85788 Alpha virt. eigenvalues -- 1.86260 1.86645 1.86802 1.87849 1.88515 Alpha virt. eigenvalues -- 1.89241 1.89509 1.90433 1.90925 1.91775 Alpha virt. eigenvalues -- 1.92717 1.93399 1.94304 1.94484 1.95136 Alpha virt. eigenvalues -- 1.95677 1.95880 1.96875 1.97266 1.97549 Alpha virt. eigenvalues -- 1.97707 1.98612 1.98804 1.99041 1.99566 Alpha virt. eigenvalues -- 1.99647 2.00622 2.00773 2.00947 2.01764 Alpha virt. eigenvalues -- 2.01864 2.02415 2.02625 2.03147 2.03416 Alpha virt. eigenvalues -- 2.04586 2.04645 2.05485 2.05896 2.06964 Alpha virt. eigenvalues -- 2.07507 2.08331 2.08967 2.10272 2.10932 Alpha virt. eigenvalues -- 2.11865 2.13705 2.15020 2.15892 2.16042 Alpha virt. eigenvalues -- 2.16453 2.17821 2.18188 2.19489 2.19704 Alpha virt. eigenvalues -- 2.21890 2.23137 2.23559 2.24430 2.24773 Alpha virt. eigenvalues -- 2.25960 2.26984 2.27457 2.28257 2.28855 Alpha virt. eigenvalues -- 2.30536 2.32260 2.33454 2.34021 2.35200 Alpha virt. eigenvalues -- 2.35578 2.36603 2.36754 2.38105 2.39170 Alpha virt. eigenvalues -- 2.39577 2.40082 2.41210 2.41445 2.41768 Alpha virt. eigenvalues -- 2.42512 2.42613 2.43604 2.43707 2.44163 Alpha virt. eigenvalues -- 2.44965 2.45363 2.46468 2.48067 2.48634 Alpha virt. eigenvalues -- 2.48928 2.49887 2.50650 2.51697 2.52071 Alpha virt. eigenvalues -- 2.53284 2.54032 2.55082 2.55857 2.56813 Alpha virt. eigenvalues -- 2.58080 2.59296 2.60603 2.61034 2.61387 Alpha virt. eigenvalues -- 2.61921 2.62182 2.62561 2.63930 2.64786 Alpha virt. eigenvalues -- 2.65059 2.65321 2.66561 2.67401 2.67916 Alpha virt. eigenvalues -- 2.68305 2.69368 2.69665 2.69902 2.70618 Alpha virt. eigenvalues -- 2.70831 2.71645 2.71916 2.72643 2.73231 Alpha virt. eigenvalues -- 2.73894 2.74093 2.74202 2.74810 2.75425 Alpha virt. eigenvalues -- 2.76909 2.77015 2.77661 2.78294 2.79110 Alpha virt. eigenvalues -- 2.79487 2.81011 2.81513 2.82366 2.83218 Alpha virt. eigenvalues -- 2.83578 2.84890 2.85720 2.86177 2.87148 Alpha virt. eigenvalues -- 2.87821 2.88136 2.88927 2.89147 2.90627 Alpha virt. eigenvalues -- 2.91673 2.92126 2.92593 2.93365 2.93950 Alpha virt. eigenvalues -- 2.94313 2.96057 2.96448 2.97305 2.97380 Alpha virt. eigenvalues -- 2.98177 2.98250 2.99236 2.99888 3.00059 Alpha virt. eigenvalues -- 3.00558 3.00586 3.02549 3.02821 3.03893 Alpha virt. eigenvalues -- 3.05092 3.06565 3.07672 3.08796 3.09239 Alpha virt. eigenvalues -- 3.09599 3.10172 3.11392 3.12257 3.14825 Alpha virt. eigenvalues -- 3.16024 3.16252 3.16726 3.17483 3.18805 Alpha virt. eigenvalues -- 3.19227 3.20147 3.20489 3.22053 3.23578 Alpha virt. eigenvalues -- 3.24708 3.25305 3.26823 3.27829 3.28299 Alpha virt. eigenvalues -- 3.28353 3.29525 3.30795 3.31115 3.32558 Alpha virt. eigenvalues -- 3.33478 3.36552 3.38355 3.39067 3.40088 Alpha virt. eigenvalues -- 3.41322 3.42723 3.43660 3.44194 3.44696 Alpha virt. eigenvalues -- 3.46077 3.47267 3.47411 3.49105 3.50079 Alpha virt. eigenvalues -- 3.54672 3.56661 3.58422 3.59814 3.60685 Alpha virt. eigenvalues -- 3.61296 3.62312 3.63251 3.64651 3.70791 Alpha virt. eigenvalues -- 3.72530 3.75931 3.77076 3.79170 3.87391 Alpha virt. eigenvalues -- 3.88074 3.88257 3.89657 3.90446 3.92054 Alpha virt. eigenvalues -- 3.92866 3.93131 3.95369 3.96012 3.99288 Alpha virt. eigenvalues -- 4.01273 4.03219 4.05139 4.06956 4.08594 Alpha virt. eigenvalues -- 4.09402 4.11570 4.12451 4.13076 4.14579 Alpha virt. eigenvalues -- 4.18480 4.20439 4.21827 4.22337 4.23503 Alpha virt. eigenvalues -- 4.24437 4.25868 4.26743 4.29206 4.30781 Alpha virt. eigenvalues -- 4.34973 4.38278 4.40375 4.43044 4.43596 Alpha virt. eigenvalues -- 4.47819 4.62332 4.92621 4.93648 5.04986 Alpha virt. eigenvalues -- 5.08213 5.14943 5.15250 5.17523 5.21098 Alpha virt. eigenvalues -- 5.21830 5.23121 5.25970 5.32623 5.40630 Alpha virt. eigenvalues -- 5.42088 5.45729 5.50883 5.55619 5.65713 Alpha virt. eigenvalues -- 5.67357 5.79376 5.88268 5.92959 5.98869 Alpha virt. eigenvalues -- 23.63651 23.73172 23.77368 23.80603 23.83413 Alpha virt. eigenvalues -- 23.86075 23.92694 23.98229 24.00134 24.01099 Alpha virt. eigenvalues -- 24.01376 24.04555 24.05166 24.06233 24.06568 Alpha virt. eigenvalues -- 24.06727 24.08194 24.08383 24.10357 24.18464 Alpha virt. eigenvalues -- 24.19271 24.22117 24.23366 24.23843 24.31952 Alpha virt. eigenvalues -- 24.32551 49.99528 50.07765 50.08227 50.09652 Alpha virt. eigenvalues -- 50.11214 50.12353 50.17465 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.038472 2 O -0.378350 3 C 0.109204 4 O -0.376751 5 C 0.031664 6 O -0.365172 7 C -0.002908 8 O -0.393894 9 C 0.043995 10 O -0.390530 11 C -0.239377 12 C -0.269522 13 C 0.128308 14 C 0.119851 15 C -0.241313 16 C -0.254493 17 H 0.149024 18 H 0.142667 19 H 0.155601 20 H 0.156630 21 H 0.107350 22 H 0.145628 23 H 0.129773 24 H 0.122751 25 H 0.128272 26 H 0.132802 27 H 0.132784 28 H 0.123539 29 H 0.129996 30 H 0.130685 31 H 0.122578 32 H 0.130536 33 H 0.130004 34 H 0.128858 35 O -0.316171 36 C -0.173825 37 C 0.071847 38 C 0.342040 39 O -0.406124 40 H 0.162403 41 H 0.169690 42 C -0.039489 43 C -0.093592 44 C -0.129500 45 C -0.113489 46 H 0.133938 47 C -0.122630 48 H 0.148290 49 C -0.104686 50 H 0.137525 51 H 0.137889 52 H 0.139292 53 C -0.005144 54 C -0.110960 55 C -0.115295 56 C -0.112170 57 H 0.134496 58 C -0.117409 59 H 0.131433 60 C -0.110730 61 H 0.134360 62 H 0.134200 63 H 0.135152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330163 2 O -0.378350 3 C 0.109204 4 O -0.376751 5 C 0.187265 6 O -0.365172 7 C 0.153723 8 O -0.393894 9 C 0.296973 10 O -0.390530 11 C 0.141418 12 C 0.119603 13 C 0.128308 14 C 0.119851 15 C 0.141947 16 C 0.134905 35 O -0.316171 36 C -0.011422 37 C 0.241536 38 C 0.342040 39 O -0.406124 42 C -0.039489 43 C 0.040347 44 C 0.018791 45 C 0.024035 47 C 0.015259 49 C 0.034606 53 C -0.005144 54 C 0.023535 55 C 0.016138 56 C 0.022189 58 C 0.016791 60 C 0.024422 Electronic spatial extent (au): = 13002.8189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4448 Y= 3.4923 Z= 4.5263 Tot= 7.2415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.2386 YY= -178.3728 ZZ= -190.5002 XY= 0.7274 XZ= 8.1836 YZ= -3.2730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1319 YY= -0.0023 ZZ= -12.1296 XY= 0.7274 XZ= 8.1836 YZ= -3.2730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.1288 YYY= -77.3317 ZZZ= 25.3851 XYY= 60.6089 XXY= 31.3799 XXZ= 16.3672 XZZ= -15.4606 YZZ= 22.7237 YYZ= -29.1849 XYZ= -14.3445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8530.9639 YYYY= -6488.4103 ZZZZ= -1520.9789 XXXY= -34.1148 XXXZ= 67.4333 YYYX= 130.5536 YYYZ= -69.9225 ZZZX= -8.7537 ZZZY= -38.6037 XXYY= -2354.3515 XXZZ= -1718.9720 YYZZ= -1251.7840 XXYZ= -13.6928 YYXZ= 45.2554 ZZXY= 7.2064 N-N= 3.799114506518D+03 E-N=-1.118593421521D+04 KE= 1.529549819840D+03 1\1\GINC-CX1-1-11-1\FTS\RwB97XD\6-311G(d,p)\C26H30O7\RZEPA\21-Oct-2013 \0\\# wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) freq scr f=(cpcm,solvent=water) # integral=grid=ultrafine output=wfn\\Title Car d Required\\0,1\C,2.8303580429,-0.0561772277,0.1111070609\O,3.87439950 79,-0.9525880596,-0.2114019564\C,1.5781884883,-0.9327284244,0.22792776 22\O,2.0751226753,-2.251699697,0.1211390564\C,-0.5072517316,-1.8778323 372,-0.7624965039\O,-1.7958356342,-1.4672375078,-1.1527420711\C,-0.710 4390417,-2.3236614543,0.694396971\O,-2.0985107789,-2.5883849443,0.7861 482487\C,-0.3617642662,-1.1793985739,1.6363097462\O,0.9794561993,-0.70 9393357,1.4779770508\C,3.8711725492,-2.3968295566,1.7390359626\C,4.092 7683572,-3.2837918975,-0.6274494462\C,3.4955669988,-2.2255160775,0.271 6792644\C,-2.6909694864,-2.3511698869,-0.495858855\C,-2.8252958162,-3. 6678442801,-1.253994169\C,-4.0140175967,-1.6534035316,-0.3001772126\H, 2.7403994585,0.6759240469,-0.6882686419\H,3.0060813145,0.4496224892,1. 0646190784\H,-0.1590680549,-2.7155842331,-1.37509172\H,-0.1341012723,- 3.2197279831,0.9258471655\H,-1.0676818789,-0.3686424182,1.4276726354\H ,-0.4711756319,-1.4755524272,2.6794276215\H,3.5200394614,-3.3647247739 ,2.1019855049\H,3.4124617909,-1.6144667803,2.3459681874\H,4.9559782265 ,-2.3482803964,1.8528868846\H,3.7666061121,-4.2758500531,-0.3107381368 \H,5.1823563032,-3.241374747,-0.5790657891\H,3.7690755189,-3.106224480 8,-1.6537655296\H,-3.2545573864,-3.486682955,-2.2415824551\H,-3.482776 7752,-4.342198789,-0.7023740725\H,-1.8577944059,-4.1586386069,-1.37484 35326\H,-4.4487743216,-1.3884375548,-1.2654035189\H,-3.8594872991,-0.7 498089374,0.2850279747\H,-4.7064942562,-2.3112970423,0.2281314246\O,0. 1452886605,0.5733711971,-1.1342769749\C,-0.0734463071,2.0398481313,0.3 26715496\C,-1.2318217141,2.1220174156,-0.4119845482\C,0.5673504696,-0. 7899404325,-0.9296049518\O,1.0828184018,-0.6867424426,-2.1407129227\H, -0.1122434399,1.5695034165,1.3031998137\H,-1.1742822088,2.5932693714,- 1.3872513255\C,-2.579756556,1.8207885975,0.0422703331\C,-3.6235275718, 1.8859214825,-0.8906205274\C,-2.8947368847,1.6085408035,1.3929569182\C ,-4.9428199048,1.7413336383,-0.4901284229\H,-3.3908367599,2.0597854782 ,-1.9354055974\C,-4.2141216774,1.4629846212,1.7904661598\H,-2.11451808 49,1.5978028723,2.1445629405\C,-5.2410375355,1.5327684117,0.8519628398 \H,-5.7386483889,1.7957626119,-1.2231330999\H,-4.4451544595,1.30968194 12,2.8377341163\H,-6.2718686745,1.4278097463,1.1692245062\C,1.15577284 05,2.7916932564,0.0644806383\C,2.0120942612,3.0452583862,1.1390258129\ C,1.5078754691,3.2546269346,-1.2084177548\C,3.1943008466,3.7495064713, 0.9512072164\H,1.7509583707,2.6806282118,2.1268917716\C,2.6927838781,3 .9478880809,-1.3957618045\H,0.8734734745,3.0416264794,-2.0600578341\C, 3.5390133099,4.1988320829,-0.3174060467\H,3.8490438816,3.9383696528,1. 7937264362\H,2.9628376021,4.2912029593,-2.3875959185\H,4.4652594208,4. 7406158787,-0.4696749992\\Version=ES64L-G09RevD.01\State=1-A\HF=-1535. 1460104\RMSD=7.331e-09\RMSF=1.853e-06\Dipole=-1.7811734,1.3242686,1.78 62699\Quadrupole=8.955875,0.0611558,-9.0170308,0.674423,6.1939321,-2.2 349032\PG=C01 [X(C26H30O7)]\\@ Writing a WFN file to "a.wfn" THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 2 days 5 hours 38 minutes 15.2 seconds. File lengths (MBytes): RWF= 3471 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 21:57:11 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C 2.830358042946 -0.056177227682 0.111107060880 O 3.874399507896 -0.952588059562 -0.211401956403 C 1.578188488286 -0.932728424362 0.227927762215 O 2.075122675287 -2.251699696969 0.121139056406 C -0.507251731588 -1.877832337231 -0.762496503872 O -1.795835634217 -1.467237507813 -1.152742071101 C -0.710439041655 -2.323661454272 0.694396970977 O -2.098510778878 -2.588384944344 0.786148248703 C -0.361764266225 -1.179398573870 1.636309746212 O 0.979456199256 -0.709393357029 1.477977050814 C 3.871172549158 -2.396829556581 1.739035962632 C 4.092768357158 -3.283791897532 -0.627449446212 C 3.495566998849 -2.225516077457 0.271679264409 C -2.690969486354 -2.351169886928 -0.495858854970 C -2.825295816194 -3.667844280104 -1.253994168958 C -4.014017596684 -1.653403531647 -0.300177212598 H 2.740399458538 0.675924046852 -0.688268641854 H 3.006081314506 0.449622489175 1.064619078419 H -0.159068054871 -2.715584233102 -1.375091720027 H -0.134101272348 -3.219727983050 0.925847165540 H -1.067681878853 -0.368642418207 1.427672635361 H -0.471175631912 -1.475552427209 2.679427621511 H 3.520039461407 -3.364724773865 2.101985504871 H 3.412461790885 -1.614466780255 2.345968187411 H 4.955978226464 -2.348280396429 1.852886884610 H 3.766606112131 -4.275850053103 -0.310738136793 H 5.182356303195 -3.241374747050 -0.579065789095 H 3.769075518853 -3.106224480759 -1.653765529648 H -3.254557386390 -3.486682955031 -2.241582455146 H -3.482776775234 -4.342198788951 -0.702374072503 H -1.857794405904 -4.158638606855 -1.374843532584 H -4.448774321564 -1.388437554789 -1.265403518859 H -3.859487299140 -0.749808937428 0.285027974670 H -4.706494256226 -2.311297042343 0.228131424564 O 0.145288660537 0.573371197062 -1.134276974935 C -0.073446307098 2.039848131328 0.326715496024 C -1.231821714120 2.122017415554 -0.411984548236 C 0.567350469621 -0.789940432467 -0.929604951770 O 1.082818401756 -0.686742442553 -2.140712922723 H -0.112243439893 1.569503416525 1.303199813749 H -1.174282208753 2.593269371428 -1.387251325521 C -2.579756556006 1.820788597535 0.042270333142 C -3.623527571778 1.885921482454 -0.890620527364 C -2.894736884725 1.608540803479 1.392956918180 C -4.942819904788 1.741333638309 -0.490128422926 H -3.390836759861 2.059785478237 -1.935405597430 C -4.214121677438 1.462984621164 1.790466159822 H -2.114518084864 1.597802872254 2.144562940454 C -5.241037535549 1.532768411651 0.851962839776 H -5.738648388858 1.795762611908 -1.223133099915 H -4.445154459471 1.309681941242 2.837734116293 H -6.271868674472 1.427809746347 1.169224506182 C 1.155772840512 2.791693256430 0.064480638319 C 2.012094261230 3.045258386207 1.139025812869 C 1.507875469082 3.254626934611 -1.208417754789 C 3.194300846632 3.749506471265 0.951207216374 H 1.750958370718 2.680628211847 2.126891771597 C 2.692783878065 3.947888080928 -1.395761804468 H 0.873473474471 3.041626479397 -2.060057834079 C 3.539013309901 4.198832082934 -0.317406046694 H 3.849043881620 3.938369652765 1.793726436212 H 2.962837602105 4.291202959267 -2.387595918506 H 4.465259420815 4.740615878704 -0.469674999205 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 C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831424 -0.111774 0.104532 2 8 0 3.856477 -1.031298 -0.213790 3 6 0 1.562581 -0.962390 0.232622 4 8 0 2.033008 -2.291771 0.135267 5 6 0 -0.544405 -1.874227 -0.743281 6 8 0 -1.825919 -1.441470 -1.132859 7 6 0 -0.751508 -2.303875 0.717916 8 8 0 -2.144225 -2.540324 0.816264 9 6 0 -0.377167 -1.158975 1.649143 10 8 0 0.972541 -0.716917 1.482653 11 6 0 3.831216 -2.459000 1.748627 12 6 0 4.027371 -3.369729 -0.611066 13 6 0 3.454185 -2.292442 0.281089 14 6 0 -2.736146 -2.302057 -0.465797 15 6 0 -2.898976 -3.622047 -1.212494 16 6 0 -4.044495 -1.576662 -0.271757 17 1 0 2.753284 0.615322 -0.700634 18 1 0 3.020276 0.398326 1.053231 19 1 0 -0.214877 -2.723743 -1.349966 20 1 0 -0.192215 -3.209219 0.955008 21 1 0 -1.067623 -0.336170 1.435985 22 1 0 -0.488934 -1.444263 2.695036 23 1 0 3.462243 -3.416723 2.120747 24 1 0 3.390070 -1.662720 2.350461 25 1 0 4.917141 -2.430975 1.858636 26 1 0 3.682734 -4.352486 -0.285060 27 1 0 5.117740 -3.348472 -0.566486 28 1 0 3.703835 -3.194295 -1.637799 29 1 0 -3.327860 -3.440611 -2.200196 30 1 0 -3.567809 -4.278676 -0.653190 31 1 0 -1.941765 -4.132865 -1.332306 32 1 0 -4.477144 -1.311148 -1.237780 33 1 0 -3.870201 -0.671488 0.305398 34 1 0 -4.748070 -2.216335 0.264209 35 8 0 0.155184 0.560429 -1.137558 36 6 0 -0.029679 2.042989 0.311835 37 6 0 -1.188658 2.141936 -0.423856 38 6 0 0.550914 -0.809223 -0.922858 39 8 0 1.064286 -0.726269 -2.136409 40 1 0 -0.074509 1.581602 1.292327 41 1 0 -1.125067 2.603869 -1.403196 42 6 0 -2.540760 1.871197 0.037159 43 6 0 -3.586140 1.949238 -0.892936 44 6 0 -2.855374 1.676408 1.390559 45 6 0 -4.906691 1.834093 -0.487079 46 1 0 -3.353539 2.109812 -1.939866 47 6 0 -4.176046 1.560272 1.793441 48 1 0 -2.073022 1.656462 2.139756 49 6 0 -5.204501 1.642583 0.857642 50 1 0 -5.703724 1.898183 -1.217991 51 1 0 -4.406575 1.420243 2.842677 52 1 0 -6.236143 1.560663 1.179028 53 6 0 1.213271 2.768178 0.039450 54 6 0 2.078006 3.013642 1.109128 55 6 0 1.570210 3.213504 -1.238373 56 6 0 3.273260 3.692790 0.911702 57 1 0 1.813008 2.662437 2.100823 58 6 0 2.767951 3.881619 -1.435242 59 1 0 0.928894 3.006052 -2.086195 60 6 0 3.622556 4.124694 -0.361699 61 1 0 3.934406 3.875634 1.750541 62 1 0 3.041431 4.211304 -2.430754 63 1 0 4.558811 4.646772 -0.521412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1758502 0.1252446 0.0860206 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3799.1790652838 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3799.1145065184 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. 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= 774 RedAO= T EigKep= 1.66D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45326307. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3856. Iteration 1 A*A^-1 deviation from orthogonality is 6.81D-15 for 3848 71. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3856. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3535 3288. Error on total polarization charges = 0.01469 SCF Done: E(RwB97XD) = -1535.14601044 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 NBasis= 774 NAE= 121 NBE= 121 NFC= 0 NFV= 0 NROrb= 774 NOA= 121 NOB= 121 NVA= 653 NVB= 653 **** Warning!!: The largest alpha MO coefficient is 0.14007638D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 64 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 189 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 2.25D+02 6.91D+00. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 2.34D+01 1.11D+00. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 7.42D-01 1.22D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 9.14D-03 8.54D-03. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 7.13D-05 8.92D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 4.46D-07 6.72D-05. 179 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 2.72D-09 3.97D-06. 60 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 1.65D-11 2.59D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 8.97D-14 2.02D-08. 3 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 6.33D-16 1.72D-09. 1 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 1.58D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1380 with 192 vectors. Isotropic polarizability for W= 0.000000 464.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31108 -19.26965 -19.26317 -19.26296 -19.25743 Alpha occ. eigenvalues -- -19.25715 -19.24265 -10.39711 -10.39508 -10.39476 Alpha occ. eigenvalues -- -10.39349 -10.34511 -10.34264 -10.34238 -10.34174 Alpha occ. eigenvalues -- -10.33708 -10.33188 -10.31964 -10.31343 -10.30854 Alpha occ. eigenvalues -- -10.30645 -10.30453 -10.30191 -10.30065 -10.30060 Alpha occ. eigenvalues -- -10.29993 -10.29834 -10.29715 -10.29666 -10.27407 Alpha occ. eigenvalues -- -10.27280 -10.27191 -10.26966 -1.22427 -1.20921 Alpha occ. eigenvalues -- -1.18546 -1.15949 -1.10925 -1.10442 -1.02758 Alpha occ. eigenvalues -- -0.98775 -0.97876 -0.92832 -0.92194 -0.91099 Alpha occ. eigenvalues -- -0.88194 -0.86649 -0.86101 -0.84942 -0.83921 Alpha occ. eigenvalues -- -0.83165 -0.80360 -0.80100 -0.78977 -0.75632 Alpha occ. eigenvalues -- -0.74086 -0.73297 -0.72121 -0.71802 -0.70113 Alpha occ. eigenvalues -- -0.69199 -0.67996 -0.66762 -0.65300 -0.63267 Alpha occ. eigenvalues -- -0.62846 -0.62395 -0.61904 -0.59960 -0.59203 Alpha occ. eigenvalues -- -0.58225 -0.57660 -0.57539 -0.57231 -0.56139 Alpha occ. eigenvalues -- -0.55854 -0.55177 -0.54576 -0.54070 -0.53514 Alpha occ. eigenvalues -- -0.52758 -0.52630 -0.52263 -0.52148 -0.51727 Alpha occ. eigenvalues -- -0.51676 -0.50799 -0.50491 -0.49045 -0.48769 Alpha occ. eigenvalues -- -0.48548 -0.48004 -0.47820 -0.47604 -0.47351 Alpha occ. eigenvalues -- -0.46997 -0.46442 -0.46054 -0.45245 -0.45184 Alpha occ. eigenvalues -- -0.44809 -0.44207 -0.44142 -0.44023 -0.43914 Alpha occ. eigenvalues -- -0.43534 -0.43341 -0.43206 -0.42123 -0.40300 Alpha occ. eigenvalues -- -0.39054 -0.38244 -0.37475 -0.36187 -0.35419 Alpha occ. eigenvalues -- -0.35045 -0.34860 -0.34508 -0.34186 -0.33159 Alpha occ. eigenvalues -- -0.29425 Alpha virt. eigenvalues -- -0.06527 -0.00749 0.04366 0.04915 0.06594 Alpha virt. eigenvalues -- 0.11034 0.11135 0.11979 0.12292 0.12793 Alpha virt. eigenvalues -- 0.13174 0.14470 0.15068 0.15521 0.15862 Alpha virt. eigenvalues -- 0.16074 0.16781 0.16950 0.17162 0.17546 Alpha virt. eigenvalues -- 0.17951 0.18420 0.18655 0.18965 0.19342 Alpha virt. eigenvalues -- 0.19642 0.20203 0.20504 0.20690 0.21246 Alpha virt. eigenvalues -- 0.21356 0.21885 0.22361 0.22687 0.22898 Alpha virt. eigenvalues -- 0.23201 0.23591 0.23974 0.24300 0.25307 Alpha virt. eigenvalues -- 0.25528 0.25728 0.26307 0.26672 0.27256 Alpha virt. eigenvalues -- 0.27629 0.29306 0.29951 0.30225 0.30725 Alpha virt. eigenvalues -- 0.30891 0.31353 0.31833 0.32127 0.32448 Alpha virt. eigenvalues -- 0.32672 0.33534 0.34265 0.34428 0.34682 Alpha virt. eigenvalues -- 0.34985 0.35974 0.36031 0.36521 0.36941 Alpha virt. eigenvalues -- 0.37475 0.37555 0.37874 0.38919 0.39063 Alpha virt. eigenvalues -- 0.39503 0.39711 0.40419 0.41365 0.41828 Alpha virt. eigenvalues -- 0.42268 0.43524 0.44079 0.45611 0.45705 Alpha virt. eigenvalues -- 0.46051 0.47603 0.47839 0.47872 0.48137 Alpha virt. eigenvalues -- 0.48280 0.48384 0.48792 0.49173 0.49315 Alpha virt. eigenvalues -- 0.49656 0.50129 0.50515 0.51227 0.51370 Alpha virt. eigenvalues -- 0.51489 0.52049 0.52309 0.52959 0.53677 Alpha virt. eigenvalues -- 0.54005 0.54478 0.54576 0.54937 0.55237 Alpha virt. eigenvalues -- 0.56027 0.57493 0.57871 0.58074 0.58171 Alpha virt. eigenvalues -- 0.58777 0.59042 0.59201 0.59551 0.59830 Alpha virt. eigenvalues -- 0.60557 0.60692 0.61217 0.61619 0.61992 Alpha virt. eigenvalues -- 0.62714 0.63112 0.63614 0.64165 0.64863 Alpha virt. eigenvalues -- 0.64929 0.65208 0.65827 0.66016 0.66368 Alpha virt. eigenvalues -- 0.66916 0.67058 0.67418 0.67687 0.67805 Alpha virt. eigenvalues -- 0.67980 0.68387 0.68494 0.68708 0.68960 Alpha virt. eigenvalues -- 0.69062 0.69472 0.70007 0.70105 0.70550 Alpha virt. eigenvalues -- 0.70991 0.71128 0.71923 0.72287 0.72692 Alpha virt. eigenvalues -- 0.73087 0.73217 0.73777 0.74646 0.74978 Alpha virt. eigenvalues -- 0.75766 0.76208 0.76480 0.76816 0.77440 Alpha virt. eigenvalues -- 0.78721 0.78810 0.79408 0.79999 0.80513 Alpha virt. eigenvalues -- 0.80721 0.80966 0.81635 0.81909 0.82559 Alpha virt. eigenvalues -- 0.82928 0.83424 0.84912 0.85270 0.86214 Alpha virt. eigenvalues -- 0.86843 0.87648 0.88872 0.89115 0.89644 Alpha virt. eigenvalues -- 0.90416 0.91202 0.91387 0.92284 0.92948 Alpha virt. eigenvalues -- 0.93615 0.93851 0.94428 0.95187 0.96478 Alpha virt. eigenvalues -- 0.96888 0.97362 0.98036 0.98259 0.99487 Alpha virt. eigenvalues -- 0.99761 1.00157 1.00641 1.01183 1.02083 Alpha virt. eigenvalues -- 1.03201 1.04311 1.05327 1.05438 1.06368 Alpha virt. eigenvalues -- 1.06906 1.07213 1.07617 1.09286 1.10103 Alpha virt. eigenvalues -- 1.10803 1.11405 1.11744 1.12078 1.13627 Alpha virt. eigenvalues -- 1.14521 1.15419 1.16038 1.16919 1.17192 Alpha virt. eigenvalues -- 1.17641 1.18760 1.18954 1.19843 1.19981 Alpha virt. eigenvalues -- 1.21247 1.21493 1.21683 1.22850 1.23781 Alpha virt. eigenvalues -- 1.24509 1.25283 1.25663 1.26399 1.28536 Alpha virt. eigenvalues -- 1.29671 1.30318 1.31306 1.31977 1.32362 Alpha virt. eigenvalues -- 1.33483 1.34223 1.34966 1.35128 1.36150 Alpha virt. eigenvalues -- 1.36907 1.38475 1.39129 1.40824 1.41923 Alpha virt. eigenvalues -- 1.42407 1.43285 1.44844 1.45467 1.46321 Alpha virt. eigenvalues -- 1.46765 1.48518 1.48845 1.49915 1.50657 Alpha virt. eigenvalues -- 1.50954 1.51593 1.52119 1.52272 1.53059 Alpha virt. eigenvalues -- 1.53462 1.53732 1.53880 1.54743 1.55035 Alpha virt. eigenvalues -- 1.55446 1.55838 1.56381 1.56876 1.57277 Alpha virt. eigenvalues -- 1.57933 1.58448 1.58621 1.58978 1.59491 Alpha virt. eigenvalues -- 1.60229 1.61117 1.61715 1.62063 1.62623 Alpha virt. eigenvalues -- 1.62860 1.63269 1.63597 1.63810 1.64173 Alpha virt. eigenvalues -- 1.65096 1.65651 1.65933 1.65974 1.66612 Alpha virt. eigenvalues -- 1.67430 1.67972 1.68211 1.68595 1.69082 Alpha virt. eigenvalues -- 1.69768 1.70320 1.70678 1.71184 1.71330 Alpha virt. eigenvalues -- 1.71891 1.72731 1.72950 1.74047 1.74968 Alpha virt. eigenvalues -- 1.75494 1.75943 1.76508 1.77043 1.77161 Alpha virt. eigenvalues -- 1.78192 1.78807 1.79495 1.79764 1.81023 Alpha virt. eigenvalues -- 1.81185 1.81766 1.82035 1.82663 1.83264 Alpha virt. eigenvalues -- 1.83704 1.84257 1.84445 1.85636 1.85788 Alpha virt. eigenvalues -- 1.86260 1.86645 1.86802 1.87849 1.88515 Alpha virt. eigenvalues -- 1.89241 1.89509 1.90433 1.90925 1.91775 Alpha virt. eigenvalues -- 1.92717 1.93399 1.94304 1.94484 1.95136 Alpha virt. eigenvalues -- 1.95677 1.95880 1.96875 1.97266 1.97549 Alpha virt. eigenvalues -- 1.97707 1.98612 1.98804 1.99041 1.99566 Alpha virt. eigenvalues -- 1.99647 2.00622 2.00773 2.00947 2.01764 Alpha virt. eigenvalues -- 2.01864 2.02415 2.02625 2.03147 2.03416 Alpha virt. eigenvalues -- 2.04586 2.04645 2.05485 2.05896 2.06964 Alpha virt. eigenvalues -- 2.07507 2.08331 2.08967 2.10272 2.10932 Alpha virt. eigenvalues -- 2.11865 2.13705 2.15020 2.15892 2.16042 Alpha virt. eigenvalues -- 2.16453 2.17821 2.18188 2.19489 2.19704 Alpha virt. eigenvalues -- 2.21890 2.23137 2.23559 2.24430 2.24773 Alpha virt. eigenvalues -- 2.25960 2.26984 2.27457 2.28257 2.28855 Alpha virt. eigenvalues -- 2.30536 2.32260 2.33454 2.34021 2.35200 Alpha virt. eigenvalues -- 2.35578 2.36603 2.36754 2.38105 2.39170 Alpha virt. eigenvalues -- 2.39577 2.40082 2.41210 2.41445 2.41768 Alpha virt. eigenvalues -- 2.42512 2.42613 2.43604 2.43707 2.44163 Alpha virt. eigenvalues -- 2.44965 2.45363 2.46468 2.48067 2.48634 Alpha virt. eigenvalues -- 2.48928 2.49887 2.50650 2.51697 2.52071 Alpha virt. eigenvalues -- 2.53284 2.54032 2.55082 2.55857 2.56813 Alpha virt. eigenvalues -- 2.58080 2.59296 2.60603 2.61034 2.61387 Alpha virt. eigenvalues -- 2.61921 2.62182 2.62561 2.63930 2.64786 Alpha virt. eigenvalues -- 2.65059 2.65321 2.66561 2.67401 2.67916 Alpha virt. eigenvalues -- 2.68305 2.69368 2.69665 2.69902 2.70618 Alpha virt. eigenvalues -- 2.70831 2.71645 2.71916 2.72643 2.73231 Alpha virt. eigenvalues -- 2.73894 2.74093 2.74202 2.74810 2.75425 Alpha virt. eigenvalues -- 2.76909 2.77015 2.77661 2.78294 2.79110 Alpha virt. eigenvalues -- 2.79487 2.81011 2.81513 2.82366 2.83218 Alpha virt. eigenvalues -- 2.83578 2.84890 2.85720 2.86177 2.87148 Alpha virt. eigenvalues -- 2.87821 2.88136 2.88927 2.89147 2.90627 Alpha virt. eigenvalues -- 2.91673 2.92126 2.92593 2.93365 2.93950 Alpha virt. eigenvalues -- 2.94313 2.96057 2.96448 2.97305 2.97380 Alpha virt. eigenvalues -- 2.98177 2.98250 2.99236 2.99888 3.00059 Alpha virt. eigenvalues -- 3.00558 3.00586 3.02549 3.02821 3.03893 Alpha virt. eigenvalues -- 3.05092 3.06565 3.07672 3.08796 3.09239 Alpha virt. eigenvalues -- 3.09599 3.10172 3.11392 3.12257 3.14825 Alpha virt. eigenvalues -- 3.16024 3.16252 3.16726 3.17483 3.18805 Alpha virt. eigenvalues -- 3.19227 3.20147 3.20489 3.22053 3.23578 Alpha virt. eigenvalues -- 3.24708 3.25305 3.26823 3.27829 3.28299 Alpha virt. eigenvalues -- 3.28353 3.29525 3.30795 3.31115 3.32558 Alpha virt. eigenvalues -- 3.33478 3.36552 3.38355 3.39067 3.40088 Alpha virt. eigenvalues -- 3.41322 3.42723 3.43660 3.44194 3.44696 Alpha virt. eigenvalues -- 3.46077 3.47267 3.47411 3.49105 3.50079 Alpha virt. eigenvalues -- 3.54672 3.56661 3.58422 3.59814 3.60685 Alpha virt. eigenvalues -- 3.61296 3.62312 3.63251 3.64651 3.70791 Alpha virt. eigenvalues -- 3.72530 3.75931 3.77076 3.79170 3.87391 Alpha virt. eigenvalues -- 3.88074 3.88257 3.89657 3.90446 3.92054 Alpha virt. eigenvalues -- 3.92866 3.93131 3.95369 3.96012 3.99288 Alpha virt. eigenvalues -- 4.01273 4.03218 4.05139 4.06956 4.08594 Alpha virt. eigenvalues -- 4.09402 4.11570 4.12451 4.13076 4.14579 Alpha virt. eigenvalues -- 4.18480 4.20439 4.21827 4.22337 4.23503 Alpha virt. eigenvalues -- 4.24437 4.25868 4.26743 4.29206 4.30781 Alpha virt. eigenvalues -- 4.34973 4.38278 4.40375 4.43044 4.43596 Alpha virt. eigenvalues -- 4.47819 4.62332 4.92621 4.93648 5.04986 Alpha virt. eigenvalues -- 5.08213 5.14943 5.15250 5.17523 5.21098 Alpha virt. eigenvalues -- 5.21830 5.23121 5.25970 5.32623 5.40630 Alpha virt. eigenvalues -- 5.42088 5.45729 5.50883 5.55620 5.65713 Alpha virt. eigenvalues -- 5.67357 5.79376 5.88268 5.92959 5.98869 Alpha virt. eigenvalues -- 23.63651 23.73172 23.77368 23.80603 23.83413 Alpha virt. eigenvalues -- 23.86075 23.92694 23.98229 24.00134 24.01099 Alpha virt. eigenvalues -- 24.01376 24.04555 24.05166 24.06233 24.06568 Alpha virt. eigenvalues -- 24.06727 24.08194 24.08383 24.10357 24.18464 Alpha virt. eigenvalues -- 24.19271 24.22117 24.23366 24.23843 24.31952 Alpha virt. eigenvalues -- 24.32551 49.99528 50.07765 50.08227 50.09652 Alpha virt. eigenvalues -- 50.11214 50.12353 50.17465 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.038473 2 O -0.378350 3 C 0.109203 4 O -0.376751 5 C 0.031664 6 O -0.365171 7 C -0.002909 8 O -0.393894 9 C 0.043995 10 O -0.390530 11 C -0.239377 12 C -0.269522 13 C 0.128308 14 C 0.119851 15 C -0.241313 16 C -0.254492 17 H 0.149023 18 H 0.142667 19 H 0.155601 20 H 0.156631 21 H 0.107350 22 H 0.145628 23 H 0.129773 24 H 0.122751 25 H 0.128272 26 H 0.132802 27 H 0.132784 28 H 0.123539 29 H 0.129996 30 H 0.130685 31 H 0.122578 32 H 0.130536 33 H 0.130004 34 H 0.128858 35 O -0.316173 36 C -0.173826 37 C 0.071845 38 C 0.342040 39 O -0.406120 40 H 0.162403 41 H 0.169690 42 C -0.039489 43 C -0.093592 44 C -0.129500 45 C -0.113489 46 H 0.133938 47 C -0.122630 48 H 0.148290 49 C -0.104686 50 H 0.137525 51 H 0.137889 52 H 0.139292 53 C -0.005144 54 C -0.110960 55 C -0.115295 56 C -0.112170 57 H 0.134496 58 C -0.117409 59 H 0.131433 60 C -0.110730 61 H 0.134360 62 H 0.134200 63 H 0.135152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330163 2 O -0.378350 3 C 0.109203 4 O -0.376751 5 C 0.187265 6 O -0.365171 7 C 0.153722 8 O -0.393894 9 C 0.296973 10 O -0.390530 11 C 0.141418 12 C 0.119603 13 C 0.128308 14 C 0.119851 15 C 0.141946 16 C 0.134905 35 O -0.316173 36 C -0.011423 37 C 0.241535 38 C 0.342040 39 O -0.406120 42 C -0.039489 43 C 0.040346 44 C 0.018791 45 C 0.024035 47 C 0.015259 49 C 0.034606 53 C -0.005144 54 C 0.023535 55 C 0.016138 56 C 0.022190 58 C 0.016791 60 C 0.024422 APT charges: 1 1 C 0.490866 2 O -1.007997 3 C 0.970793 4 O -1.204061 5 C 0.409618 6 O -0.970254 7 C 0.480104 8 O -0.981675 9 C 0.556309 10 O -0.988523 11 C -0.101436 12 C -0.039545 13 C 1.311247 14 C 1.188707 15 C -0.078504 16 C -0.042989 17 H 0.033789 18 H -0.026136 19 H -0.040300 20 H -0.027581 21 H -0.049327 22 H -0.028234 23 H 0.000403 24 H 0.016098 25 H -0.008765 26 H 0.003710 27 H -0.001671 28 H 0.007665 29 H -0.005914 30 H -0.000968 31 H 0.003654 32 H 0.009846 33 H 0.010382 34 H 0.004530 35 O 0.738690 36 C -0.226649 37 C 0.497599 38 C 0.865073 39 O -1.638866 40 H 0.069815 41 H 0.036216 42 C -0.279915 43 C 0.025857 44 C -0.016728 45 C -0.108740 46 H 0.068666 47 C -0.133251 48 H 0.076087 49 C -0.016716 50 H 0.045323 51 H 0.046675 52 H 0.049406 53 C 0.021435 54 C -0.055541 55 C -0.043372 56 C -0.056038 57 H 0.065854 58 C -0.094779 59 H 0.076300 60 C -0.040586 61 H 0.042867 62 H 0.044512 63 H 0.046964 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.498519 2 O -1.007997 3 C 0.970793 4 O -1.204061 5 C 0.369318 6 O -0.970254 7 C 0.452524 8 O -0.981675 9 C 0.478749 10 O -0.988523 11 C -0.093700 12 C -0.029841 13 C 1.311247 14 C 1.188707 15 C -0.081732 16 C -0.018232 35 O 0.738690 36 C -0.156834 37 C 0.533815 38 C 0.865073 39 O -1.638866 42 C -0.279915 43 C 0.094523 44 C 0.059359 45 C -0.063418 47 C -0.086575 49 C 0.032690 53 C 0.021435 54 C 0.010313 55 C 0.032928 56 C -0.013170 58 C -0.050268 60 C 0.006377 Electronic spatial extent (au): = 13002.8188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4448 Y= 3.4923 Z= 4.5263 Tot= 7.2415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.2386 YY= -178.3728 ZZ= -190.5001 XY= 0.7274 XZ= 8.1835 YZ= -3.2730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1319 YY= -0.0023 ZZ= -12.1296 XY= 0.7274 XZ= 8.1835 YZ= -3.2730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.1288 YYY= -77.3317 ZZZ= 25.3849 XYY= 60.6091 XXY= 31.3799 XXZ= 16.3672 XZZ= -15.4605 YZZ= 22.7237 YYZ= -29.1849 XYZ= -14.3444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8530.9641 YYYY= -6488.4106 ZZZZ= -1520.9785 XXXY= -34.1148 XXXZ= 67.4333 YYYX= 130.5537 YYYZ= -69.9225 ZZZX= -8.7538 ZZZY= -38.6036 XXYY= -2354.3517 XXZZ= -1718.9720 YYZZ= -1251.7839 XXYZ= -13.6927 YYXZ= 45.2554 ZZXY= 7.2064 N-N= 3.799114506518D+03 E-N=-1.118593420962D+04 KE= 1.529549810754D+03 Exact polarizability: 574.894 -11.090 413.828 -30.837 31.809 403.285 Approx polarizability: 425.514 -14.361 333.838 -29.210 31.026 372.346 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -495.3728 -8.2640 -7.7636 -2.6493 -0.0003 0.0004 Low frequencies --- 0.0009 16.9412 35.0385 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 262.7890037 317.4924246 100.5297133 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 -- -495.3728 16.8299 34.9651 Red. masses -- 11.7432 5.3522 3.6529 Frc consts -- 1.6979 0.0009 0.0026 IR Inten -- 2168.3919 0.4068 0.6200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.08 0.02 -0.01 -0.01 2 8 0.01 0.00 0.01 -0.01 0.01 -0.13 0.00 -0.02 -0.04 3 6 -0.01 0.03 -0.03 0.01 0.02 -0.03 0.01 0.01 0.01 4 8 0.00 0.01 0.01 0.01 0.02 -0.03 -0.01 0.00 0.02 5 6 0.00 0.05 -0.01 -0.01 0.00 0.05 0.02 0.00 0.03 6 8 -0.02 0.01 0.00 -0.03 -0.01 0.08 0.03 -0.07 -0.08 7 6 0.01 0.02 -0.02 0.03 0.02 0.06 -0.04 0.08 0.05 8 8 0.00 0.00 0.00 0.04 0.02 0.11 -0.06 0.18 0.03 9 6 0.01 0.00 0.00 0.06 0.03 0.03 0.01 0.08 0.01 10 8 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.03 0.01 11 6 0.00 0.00 0.00 0.08 0.03 -0.11 0.03 -0.01 -0.03 12 6 0.00 0.00 0.00 -0.03 0.01 -0.12 -0.04 -0.02 -0.03 13 6 -0.01 0.00 0.00 0.02 0.02 -0.10 -0.01 -0.01 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.12 0.02 -0.02 -0.04 15 6 0.00 0.00 0.00 0.00 -0.03 0.15 0.12 -0.12 0.13 16 6 0.00 -0.01 0.00 -0.01 -0.03 0.13 -0.02 -0.03 -0.22 17 1 0.00 -0.02 -0.02 -0.02 0.02 -0.08 0.01 0.00 -0.01 18 1 0.01 0.01 0.00 0.05 0.01 -0.09 0.04 -0.01 -0.02 19 1 -0.01 0.05 -0.01 -0.03 0.00 0.05 0.08 -0.03 0.10 20 1 0.01 0.02 -0.03 0.04 0.03 0.05 -0.10 0.05 0.09 21 1 -0.01 -0.01 0.00 0.05 0.03 0.05 0.04 0.10 -0.02 22 1 0.00 0.00 0.00 0.10 0.04 0.04 -0.01 0.12 0.02 23 1 0.00 0.00 0.00 0.10 0.03 -0.09 0.03 0.00 -0.01 24 1 0.00 0.00 0.00 0.11 0.04 -0.10 0.05 0.00 -0.02 25 1 0.00 0.00 0.00 0.09 0.03 -0.16 0.03 -0.02 -0.06 26 1 0.00 0.00 0.00 -0.02 0.01 -0.09 -0.05 -0.02 -0.02 27 1 0.00 0.00 0.00 -0.03 0.01 -0.16 -0.04 -0.04 -0.06 28 1 -0.01 0.01 0.00 -0.07 0.00 -0.10 -0.06 -0.02 -0.02 29 1 0.00 0.00 0.00 -0.02 -0.06 0.15 0.21 -0.27 0.06 30 1 0.00 -0.01 0.00 0.02 -0.03 0.17 0.08 -0.06 0.16 31 1 0.00 0.01 0.00 0.00 -0.02 0.13 0.14 -0.12 0.29 32 1 0.00 0.01 0.00 -0.03 -0.05 0.14 0.02 -0.22 -0.29 33 1 0.00 -0.02 0.02 -0.01 -0.02 0.11 -0.08 0.08 -0.38 34 1 -0.01 0.00 0.00 0.02 -0.03 0.16 -0.02 0.03 -0.15 35 8 -0.26 0.45 0.46 -0.03 0.00 -0.01 -0.02 0.01 0.03 36 6 0.16 -0.32 -0.18 -0.03 0.00 0.01 -0.01 0.01 0.02 37 6 -0.04 -0.15 -0.11 0.00 0.00 -0.03 -0.01 0.02 0.03 38 6 0.06 0.06 -0.17 -0.02 0.00 0.00 0.00 0.01 0.02 39 8 0.09 -0.23 -0.01 -0.06 -0.01 -0.02 -0.02 0.02 0.01 40 1 0.15 -0.36 -0.20 -0.07 0.01 0.01 0.00 0.02 0.03 41 1 -0.03 -0.06 -0.06 0.03 0.00 -0.03 -0.01 0.02 0.03 42 6 0.01 -0.02 -0.02 -0.02 0.00 -0.07 -0.01 0.02 0.03 43 6 0.00 0.01 -0.02 0.02 -0.04 -0.11 -0.01 0.08 0.03 44 6 0.02 0.00 0.00 -0.06 0.06 -0.08 -0.02 -0.07 0.01 45 6 0.01 0.01 -0.01 0.00 -0.03 -0.15 -0.01 0.06 0.02 46 1 -0.01 -0.01 -0.02 0.05 -0.08 -0.11 -0.01 0.15 0.04 47 6 0.02 0.01 0.00 -0.08 0.07 -0.12 -0.02 -0.10 0.00 48 1 0.03 -0.03 0.00 -0.09 0.09 -0.05 -0.02 -0.12 0.02 49 6 0.02 0.01 0.00 -0.04 0.03 -0.16 -0.02 -0.03 0.01 50 1 0.00 0.00 0.00 0.03 -0.07 -0.18 -0.01 0.11 0.02 51 1 0.02 0.02 0.00 -0.11 0.12 -0.12 -0.02 -0.17 -0.01 52 1 0.03 0.00 0.00 -0.06 0.04 -0.19 -0.02 -0.06 0.00 53 6 0.01 0.00 -0.02 -0.01 -0.02 0.06 0.00 0.00 0.01 54 6 -0.01 0.00 0.00 -0.03 -0.07 0.09 0.02 -0.02 0.00 55 6 0.00 0.01 -0.01 0.03 0.01 0.08 -0.01 0.00 0.01 56 6 -0.01 0.00 0.01 -0.01 -0.09 0.13 0.03 -0.04 -0.01 57 1 0.00 -0.03 -0.01 -0.06 -0.09 0.07 0.03 -0.02 0.00 58 6 0.00 0.01 0.00 0.05 -0.02 0.13 0.00 -0.02 0.00 59 1 0.02 -0.03 -0.01 0.05 0.05 0.06 -0.03 0.02 0.02 60 6 -0.01 0.00 0.01 0.03 -0.07 0.15 0.02 -0.04 -0.01 61 1 -0.01 0.00 0.01 -0.02 -0.13 0.15 0.04 -0.06 -0.02 62 1 0.00 0.01 0.00 0.09 0.00 0.14 -0.01 -0.01 0.00 63 1 0.00 -0.01 0.01 0.05 -0.09 0.19 0.03 -0.06 -0.02 4 5 6 A A A Frequencies -- 48.0447 54.6471 58.0131 Red. masses -- 5.0452 3.9403 4.2179 Frc consts -- 0.0069 0.0069 0.0084 IR Inten -- 0.3603 2.0562 1.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.03 0.01 -0.02 -0.12 0.00 -0.01 -0.07 2 8 0.00 0.09 0.01 0.01 -0.06 -0.03 0.02 0.00 -0.03 3 6 -0.01 0.06 -0.03 0.00 0.01 -0.09 0.02 -0.04 -0.05 4 8 0.02 0.06 -0.03 -0.02 0.00 -0.05 0.04 -0.03 -0.04 5 6 0.01 0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.05 -0.01 6 8 0.00 0.01 -0.02 -0.03 -0.02 -0.02 0.01 -0.06 -0.03 7 6 0.02 0.00 -0.04 0.02 0.02 -0.02 -0.01 -0.02 0.00 8 8 0.03 -0.03 -0.03 0.02 0.02 0.01 -0.02 0.03 0.01 9 6 0.00 0.01 -0.03 0.03 0.03 -0.04 0.03 -0.02 -0.02 10 8 -0.01 0.05 -0.03 0.02 0.06 -0.09 0.03 -0.04 -0.04 11 6 -0.04 0.14 0.05 -0.14 0.11 0.10 0.01 0.05 0.01 12 6 0.07 0.08 0.09 0.01 -0.10 0.20 0.09 0.00 0.04 13 6 0.01 0.09 0.03 -0.03 -0.01 0.05 0.04 0.01 -0.01 14 6 0.01 -0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 15 6 0.01 0.00 -0.04 0.00 -0.03 0.05 -0.05 -0.03 0.06 16 6 0.01 -0.02 0.01 -0.01 -0.03 0.02 0.01 0.04 -0.02 17 1 -0.02 0.06 -0.05 0.04 -0.07 -0.18 -0.02 -0.04 -0.10 18 1 -0.04 0.10 -0.04 0.01 0.05 -0.16 -0.02 0.03 -0.09 19 1 0.01 0.03 -0.04 -0.02 -0.01 -0.02 0.00 -0.07 0.01 20 1 0.05 0.02 -0.04 0.02 0.02 -0.02 -0.03 -0.03 0.01 21 1 -0.02 -0.01 -0.02 0.01 0.02 -0.03 0.03 -0.01 -0.02 22 1 0.01 0.00 -0.03 0.07 0.04 -0.04 0.03 -0.01 -0.02 23 1 -0.04 0.15 0.06 -0.18 0.15 0.15 0.02 0.06 0.03 24 1 -0.08 0.15 0.01 -0.17 0.17 0.00 -0.02 0.06 -0.02 25 1 -0.05 0.17 0.09 -0.15 0.10 0.17 0.01 0.08 0.03 26 1 0.08 0.08 0.10 -0.02 -0.06 0.26 0.11 0.00 0.06 27 1 0.07 0.11 0.13 0.01 -0.11 0.27 0.08 0.03 0.06 28 1 0.11 0.04 0.07 0.09 -0.19 0.16 0.11 -0.04 0.03 29 1 -0.01 0.02 -0.03 -0.01 -0.06 0.05 -0.04 -0.06 0.05 30 1 0.02 -0.01 -0.04 0.02 -0.03 0.07 -0.07 0.01 0.09 31 1 0.01 0.02 -0.07 0.01 -0.03 0.05 -0.06 -0.06 0.08 32 1 0.00 0.00 0.02 -0.03 -0.06 0.02 0.00 -0.02 -0.04 33 1 0.01 -0.03 0.03 -0.01 -0.01 -0.01 0.04 0.08 -0.09 34 1 0.02 -0.03 0.01 0.01 -0.02 0.05 0.00 0.10 0.03 35 8 -0.06 0.04 0.00 -0.01 0.00 -0.07 -0.01 -0.06 -0.04 36 6 -0.04 0.01 0.01 0.01 0.00 -0.03 0.00 -0.07 -0.03 37 6 -0.04 0.04 0.01 0.01 0.00 -0.03 0.00 -0.02 -0.02 38 6 -0.02 0.04 -0.03 -0.02 0.00 -0.07 0.00 -0.06 -0.03 39 8 -0.03 0.07 -0.03 -0.05 -0.01 -0.08 -0.02 -0.06 -0.04 40 1 -0.05 0.02 0.01 0.02 -0.03 -0.04 -0.01 -0.07 -0.03 41 1 -0.05 0.04 0.02 0.00 0.01 -0.02 0.01 -0.01 -0.01 42 6 -0.04 0.03 0.03 0.02 -0.01 0.00 0.00 0.02 0.00 43 6 -0.05 0.02 0.04 0.00 -0.03 0.01 -0.02 0.10 0.02 44 6 -0.02 0.00 0.03 0.05 0.00 0.00 0.02 -0.01 0.00 45 6 -0.04 -0.01 0.05 0.01 -0.04 0.04 -0.01 0.14 0.05 46 1 -0.06 0.04 0.04 -0.02 -0.04 0.01 -0.03 0.13 0.02 47 6 -0.02 -0.03 0.04 0.06 -0.02 0.03 0.02 0.03 0.02 48 1 -0.02 0.01 0.02 0.06 0.01 -0.01 0.03 -0.07 -0.02 49 6 -0.03 -0.04 0.05 0.04 -0.03 0.05 0.01 0.10 0.04 50 1 -0.05 -0.02 0.06 -0.01 -0.05 0.06 -0.03 0.20 0.06 51 1 0.00 -0.05 0.04 0.08 -0.01 0.04 0.04 0.00 0.02 52 1 -0.02 -0.06 0.06 0.04 -0.04 0.07 0.01 0.13 0.06 53 6 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 -0.05 0.00 54 6 -0.03 -0.03 0.02 0.03 -0.09 0.00 -0.11 0.10 0.05 55 6 0.05 -0.14 -0.01 -0.01 0.12 0.03 0.08 -0.16 -0.01 56 6 0.04 -0.15 0.00 0.03 -0.07 0.04 -0.15 0.19 0.10 57 1 -0.08 0.05 0.03 0.05 -0.18 -0.02 -0.18 0.18 0.06 58 6 0.12 -0.27 -0.02 -0.02 0.14 0.07 0.05 -0.08 0.03 59 1 0.06 -0.16 -0.01 -0.03 0.20 0.02 0.17 -0.30 -0.05 60 6 0.11 -0.27 -0.02 0.00 0.05 0.08 -0.07 0.10 0.09 61 1 0.03 -0.15 0.01 0.04 -0.14 0.05 -0.25 0.32 0.14 62 1 0.18 -0.36 -0.04 -0.04 0.24 0.10 0.12 -0.16 0.03 63 1 0.17 -0.38 -0.03 -0.01 0.07 0.11 -0.10 0.16 0.13 7 8 9 A A A Frequencies -- 62.4643 74.4102 77.6431 Red. masses -- 5.1638 4.5396 4.8642 Frc consts -- 0.0119 0.0148 0.0173 IR Inten -- 4.6410 0.8593 5.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 -0.04 0.03 0.04 -0.11 0.04 0.01 2 8 0.05 -0.01 0.00 -0.06 0.04 -0.04 -0.05 0.12 -0.03 3 6 0.06 -0.02 0.02 -0.03 0.02 0.05 -0.05 -0.04 0.01 4 8 0.07 -0.02 0.03 -0.02 0.02 0.13 0.04 -0.01 0.01 5 6 0.06 -0.03 0.00 0.00 -0.02 0.01 -0.05 -0.07 0.01 6 8 0.08 0.00 -0.02 0.01 -0.03 -0.04 -0.05 -0.08 -0.02 7 6 0.04 -0.01 0.00 -0.04 0.02 0.02 -0.07 -0.06 0.00 8 8 0.03 0.01 -0.01 -0.04 0.00 -0.02 -0.07 -0.06 -0.01 9 6 0.05 -0.02 0.00 -0.08 0.06 -0.02 -0.07 -0.05 -0.01 10 8 0.05 -0.02 0.01 -0.08 0.06 0.02 -0.06 -0.08 0.02 11 6 0.09 0.01 0.02 0.13 0.05 -0.04 0.08 0.16 0.00 12 6 0.08 -0.01 0.03 -0.08 0.04 -0.06 0.13 0.14 0.01 13 6 0.07 -0.01 0.02 0.00 0.04 -0.01 0.05 0.10 0.00 14 6 0.04 0.05 -0.01 -0.01 0.00 -0.04 -0.07 -0.06 -0.01 15 6 -0.04 0.06 -0.01 -0.02 -0.01 -0.02 -0.09 -0.06 0.00 16 6 0.08 0.12 -0.01 0.00 0.02 -0.07 -0.05 -0.03 -0.02 17 1 0.05 0.00 0.03 -0.07 0.06 0.08 -0.16 0.05 0.02 18 1 0.06 -0.03 0.02 -0.01 -0.02 0.06 -0.12 0.04 0.01 19 1 0.05 -0.04 0.00 0.01 -0.04 0.04 -0.04 -0.07 0.02 20 1 0.02 -0.02 0.01 -0.04 0.04 0.07 -0.07 -0.06 0.02 21 1 0.05 -0.01 0.00 -0.08 0.05 -0.08 -0.05 -0.04 -0.04 22 1 0.04 -0.02 0.00 -0.12 0.11 -0.01 -0.10 -0.03 0.00 23 1 0.11 0.01 0.03 0.18 0.04 0.00 0.17 0.14 0.02 24 1 0.09 0.02 0.01 0.17 0.04 0.00 0.02 0.14 -0.01 25 1 0.09 0.03 0.00 0.14 0.07 -0.14 0.08 0.26 -0.02 26 1 0.09 -0.01 0.04 -0.04 0.04 -0.03 0.23 0.11 0.03 27 1 0.08 0.00 0.02 -0.07 0.05 -0.16 0.13 0.24 0.00 28 1 0.07 -0.03 0.03 -0.17 0.05 -0.03 0.11 0.09 0.01 29 1 -0.04 0.08 -0.01 -0.01 -0.02 -0.03 -0.09 -0.06 0.00 30 1 -0.06 0.09 0.00 -0.03 0.00 -0.02 -0.10 -0.05 0.01 31 1 -0.06 0.02 -0.02 -0.02 -0.02 -0.01 -0.10 -0.08 0.01 32 1 0.08 0.13 -0.01 0.03 0.04 -0.08 -0.05 -0.05 -0.03 33 1 0.13 0.12 -0.02 0.00 0.01 -0.06 -0.04 -0.01 -0.05 34 1 0.05 0.17 0.01 -0.03 0.03 -0.09 -0.06 0.00 0.00 35 8 0.04 -0.05 -0.01 0.02 -0.04 -0.07 -0.04 -0.05 0.03 36 6 -0.08 -0.07 -0.05 -0.01 0.00 -0.12 0.06 0.00 0.05 37 6 -0.09 -0.04 -0.03 -0.01 -0.02 -0.12 0.07 -0.03 0.03 38 6 0.07 -0.04 0.01 0.01 -0.03 0.01 -0.05 -0.07 0.01 39 8 0.08 -0.03 0.01 0.06 -0.09 0.02 -0.06 -0.07 0.01 40 1 -0.08 -0.06 -0.05 -0.04 0.01 -0.11 0.07 0.00 0.05 41 1 -0.09 -0.06 -0.05 -0.03 -0.05 -0.14 0.08 -0.03 0.04 42 6 -0.09 0.01 -0.02 0.01 -0.02 -0.05 0.06 -0.01 0.01 43 6 -0.10 0.09 0.01 -0.05 -0.10 0.01 0.08 0.06 0.00 44 6 -0.07 0.01 -0.01 0.10 0.07 -0.02 0.03 -0.05 0.00 45 6 -0.10 0.15 0.03 -0.02 -0.10 0.10 0.07 0.11 -0.03 46 1 -0.12 0.09 0.01 -0.12 -0.17 -0.02 0.11 0.09 0.01 47 6 -0.07 0.08 0.02 0.13 0.06 0.07 0.02 0.00 -0.03 48 1 -0.06 -0.05 -0.03 0.15 0.15 -0.07 0.01 -0.11 0.02 49 6 -0.08 0.15 0.04 0.07 -0.03 0.13 0.04 0.07 -0.05 50 1 -0.11 0.21 0.05 -0.07 -0.17 0.15 0.09 0.17 -0.05 51 1 -0.06 0.08 0.02 0.20 0.13 0.10 -0.01 -0.03 -0.04 52 1 -0.08 0.20 0.06 0.09 -0.03 0.20 0.03 0.11 -0.07 53 6 -0.08 -0.06 -0.03 0.00 0.00 -0.06 0.05 0.00 0.03 54 6 -0.04 -0.17 -0.04 -0.06 -0.04 -0.01 0.11 -0.05 -0.01 55 6 -0.13 0.06 0.00 0.06 0.04 -0.03 -0.01 0.08 0.03 56 6 -0.03 -0.19 -0.02 -0.04 -0.05 0.08 0.11 -0.05 -0.03 57 1 -0.01 -0.26 -0.07 -0.11 -0.07 -0.03 0.16 -0.10 -0.01 58 6 -0.12 0.06 0.02 0.08 0.02 0.06 -0.02 0.08 0.00 59 1 -0.17 0.17 0.00 0.09 0.08 -0.06 -0.06 0.13 0.05 60 6 -0.07 -0.07 0.00 0.03 -0.02 0.11 0.04 0.02 -0.03 61 1 0.01 -0.29 -0.03 -0.08 -0.08 0.12 0.15 -0.10 -0.06 62 1 -0.16 0.15 0.04 0.14 0.05 0.08 -0.08 0.14 0.01 63 1 -0.06 -0.08 0.02 0.05 -0.03 0.17 0.03 0.02 -0.05 10 11 12 A A A Frequencies -- 88.4852 97.7124 99.8416 Red. masses -- 4.3361 3.9075 5.3537 Frc consts -- 0.0200 0.0220 0.0314 IR Inten -- 0.5161 0.3330 1.5663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.01 0.03 0.05 -0.01 0.01 0.02 2 8 -0.02 0.00 0.04 0.06 0.06 0.17 0.04 0.05 0.07 3 6 -0.02 0.03 0.02 0.00 -0.01 -0.03 0.01 -0.02 0.00 4 8 -0.04 0.03 0.03 0.03 0.01 -0.13 0.04 0.00 -0.06 5 6 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.06 0.05 0.03 6 8 -0.02 -0.01 0.07 -0.02 -0.05 -0.02 -0.04 0.12 0.06 7 6 0.05 -0.04 0.01 -0.01 -0.01 0.01 -0.06 0.04 0.03 8 8 0.06 -0.13 0.02 -0.01 0.02 0.03 -0.08 0.15 0.06 9 6 -0.01 -0.03 0.02 0.01 -0.02 0.00 0.04 -0.02 0.05 10 8 -0.03 0.04 0.01 0.03 -0.08 0.00 0.05 -0.06 0.02 11 6 -0.02 -0.05 0.00 -0.14 -0.17 0.02 -0.03 -0.03 0.01 12 6 -0.08 0.01 -0.03 0.11 0.12 -0.08 0.11 0.07 -0.02 13 6 -0.04 0.00 0.01 0.01 0.00 0.00 0.04 0.02 0.00 14 6 0.03 -0.08 0.04 0.00 -0.05 0.01 -0.06 0.14 0.05 15 6 0.06 -0.05 -0.02 0.04 -0.09 0.08 -0.09 0.14 0.06 16 6 0.00 -0.14 0.10 -0.02 -0.07 -0.03 -0.06 0.15 0.03 17 1 0.01 0.02 0.04 0.03 0.00 0.02 0.00 0.00 0.00 18 1 -0.01 0.00 0.04 -0.11 0.05 0.05 -0.05 0.03 0.01 19 1 0.00 0.03 -0.02 0.02 -0.01 0.01 -0.11 0.04 0.02 20 1 0.10 -0.01 -0.02 -0.02 -0.02 0.00 -0.12 -0.01 -0.01 21 1 -0.05 -0.07 0.03 0.04 0.00 0.00 0.06 0.02 0.10 22 1 0.01 -0.05 0.02 0.00 -0.01 0.00 0.06 -0.04 0.05 23 1 -0.04 -0.05 -0.02 -0.19 -0.21 -0.14 -0.03 -0.06 -0.05 24 1 0.00 -0.06 0.02 -0.20 -0.24 0.06 -0.07 -0.07 0.02 25 1 -0.02 -0.08 -0.01 -0.15 -0.19 0.13 -0.03 -0.02 0.06 26 1 -0.10 0.01 -0.06 0.11 0.07 -0.23 0.14 0.05 -0.08 27 1 -0.08 -0.02 -0.05 0.11 0.14 0.02 0.11 0.12 0.02 28 1 -0.09 0.05 -0.02 0.20 0.24 -0.09 0.15 0.10 -0.03 29 1 0.05 -0.02 -0.01 0.06 -0.15 0.05 -0.07 0.15 0.05 30 1 0.09 -0.10 -0.05 0.04 -0.07 0.10 -0.12 0.17 0.05 31 1 0.08 -0.01 -0.05 0.06 -0.08 0.13 -0.11 0.11 0.07 32 1 -0.05 -0.16 0.11 -0.03 -0.14 -0.05 -0.03 0.17 0.02 33 1 -0.02 -0.13 0.09 -0.05 -0.02 -0.09 -0.06 0.13 0.05 34 1 0.05 -0.17 0.13 0.00 -0.05 0.01 -0.08 0.15 0.00 35 8 0.00 0.01 -0.05 -0.02 0.00 -0.02 0.05 -0.01 -0.05 36 6 -0.01 0.02 -0.10 -0.02 0.02 -0.04 -0.01 -0.01 -0.07 37 6 -0.02 0.09 -0.07 -0.01 0.02 -0.05 -0.01 -0.02 -0.07 38 6 -0.01 0.02 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 39 8 0.01 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.06 0.01 40 1 -0.02 -0.01 -0.11 -0.03 0.02 -0.04 -0.01 -0.01 -0.07 41 1 -0.02 0.11 -0.06 -0.02 0.00 -0.05 -0.02 -0.01 -0.06 42 6 -0.01 0.09 -0.06 -0.01 0.03 -0.02 0.00 -0.07 -0.06 43 6 -0.04 0.24 -0.01 -0.03 -0.04 -0.01 -0.02 -0.01 -0.03 44 6 0.04 -0.09 -0.07 0.02 0.12 -0.01 0.04 -0.18 -0.07 45 6 -0.03 0.19 0.03 -0.02 -0.02 0.03 -0.01 -0.05 0.00 46 1 -0.08 0.39 0.01 -0.05 -0.11 -0.03 -0.05 0.08 -0.02 47 6 0.05 -0.14 -0.04 0.03 0.14 0.03 0.05 -0.24 -0.04 48 1 0.06 -0.19 -0.10 0.04 0.17 -0.02 0.05 -0.23 -0.08 49 6 0.02 -0.01 0.01 0.01 0.07 0.04 0.03 -0.17 -0.01 50 1 -0.06 0.31 0.07 -0.03 -0.08 0.04 -0.03 0.00 0.02 51 1 0.09 -0.29 -0.05 0.05 0.21 0.04 0.08 -0.34 -0.05 52 1 0.03 -0.05 0.04 0.02 0.09 0.07 0.03 -0.22 0.01 53 6 0.00 0.01 -0.06 -0.01 0.01 -0.03 -0.01 0.00 -0.04 54 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.03 -0.02 -0.02 55 6 0.04 0.05 -0.04 0.00 0.04 -0.01 0.02 0.02 -0.03 56 6 -0.01 -0.03 0.02 0.00 -0.04 0.01 -0.01 -0.04 0.01 57 1 -0.05 -0.05 -0.05 -0.02 -0.04 -0.03 -0.05 -0.03 -0.03 58 6 0.05 0.05 0.01 0.02 0.03 0.01 0.04 0.01 0.01 59 1 0.06 0.08 -0.06 0.00 0.08 -0.02 0.03 0.05 -0.04 60 6 0.02 0.01 0.04 0.02 -0.02 0.02 0.02 -0.02 0.03 61 1 -0.03 -0.05 0.04 0.00 -0.07 0.02 -0.03 -0.06 0.03 62 1 0.08 0.07 0.03 0.03 0.05 0.02 0.06 0.02 0.02 63 1 0.03 0.01 0.08 0.03 -0.03 0.04 0.03 -0.04 0.05 13 14 15 A A A Frequencies -- 125.4763 132.5361 151.3459 Red. masses -- 3.5541 5.0911 4.9538 Frc consts -- 0.0330 0.0527 0.0669 IR Inten -- 3.5391 6.5039 4.3989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 -0.06 0.00 -0.01 0.05 0.00 2 8 -0.02 -0.01 -0.07 0.00 -0.04 -0.08 0.01 0.05 0.06 3 6 0.00 -0.03 0.01 0.02 -0.08 0.02 -0.01 0.05 -0.01 4 8 0.01 -0.03 -0.02 0.04 -0.07 -0.02 -0.01 0.05 0.03 5 6 -0.05 0.08 0.02 -0.01 -0.02 0.02 -0.01 0.03 0.01 6 8 -0.05 0.15 0.09 0.00 -0.02 0.00 -0.01 0.06 0.04 7 6 -0.03 -0.01 0.00 -0.03 -0.04 0.01 -0.01 0.04 0.01 8 8 -0.05 0.05 0.02 -0.03 -0.01 -0.01 -0.01 0.03 0.01 9 6 0.04 -0.09 0.08 0.01 -0.07 0.03 -0.02 0.05 0.00 10 8 0.03 -0.06 0.03 0.03 -0.13 0.04 -0.03 0.09 -0.03 11 6 0.02 0.08 -0.01 0.06 0.06 -0.01 -0.01 -0.02 0.01 12 6 0.04 -0.03 0.04 0.09 -0.06 0.05 -0.03 0.08 -0.04 13 6 0.01 0.00 -0.02 0.04 -0.03 -0.02 -0.01 0.04 0.02 14 6 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.03 0.01 15 6 0.20 0.04 -0.09 -0.03 -0.01 -0.01 0.07 0.03 -0.02 16 6 -0.11 -0.16 -0.06 0.00 0.02 -0.03 -0.03 -0.03 -0.01 17 1 -0.04 0.00 0.00 -0.04 -0.03 0.03 0.02 0.02 -0.02 18 1 0.03 -0.03 -0.01 0.04 -0.08 0.01 -0.04 0.07 -0.01 19 1 -0.12 0.09 -0.04 0.01 -0.01 0.01 -0.05 0.01 0.01 20 1 -0.07 -0.05 -0.08 -0.05 -0.06 -0.01 0.00 0.04 0.02 21 1 0.02 -0.07 0.21 0.05 -0.03 0.04 -0.05 0.03 0.00 22 1 0.12 -0.19 0.06 0.00 -0.08 0.02 0.01 0.06 0.00 23 1 0.05 0.09 0.04 0.11 0.06 0.04 -0.02 -0.03 -0.02 24 1 0.01 0.09 -0.04 0.04 0.07 -0.04 0.00 -0.03 0.03 25 1 0.02 0.11 -0.02 0.06 0.11 -0.03 -0.01 -0.04 0.01 26 1 0.06 -0.02 0.09 0.13 -0.05 0.11 -0.02 0.06 -0.09 27 1 0.04 0.00 0.04 0.09 -0.01 0.06 -0.02 0.08 -0.06 28 1 0.04 -0.09 0.03 0.09 -0.14 0.04 -0.04 0.14 -0.03 29 1 0.33 0.05 -0.14 -0.02 0.00 -0.02 0.11 0.04 -0.04 30 1 0.17 -0.04 -0.21 -0.04 0.00 -0.02 0.05 0.01 -0.07 31 1 0.25 0.10 0.03 -0.03 -0.02 -0.01 0.08 0.05 0.01 32 1 -0.09 -0.18 -0.08 0.03 0.05 -0.03 -0.01 -0.02 -0.01 33 1 -0.28 -0.15 -0.01 0.02 0.00 -0.01 -0.07 -0.04 0.02 34 1 -0.06 -0.28 -0.13 -0.03 0.03 -0.05 -0.01 -0.07 -0.04 35 8 0.05 0.00 -0.02 -0.01 0.02 0.10 0.01 -0.05 -0.12 36 6 -0.01 -0.01 -0.01 -0.01 0.02 -0.07 0.06 -0.21 -0.01 37 6 0.00 -0.03 -0.02 -0.05 0.23 0.01 0.02 0.06 0.09 38 6 -0.01 0.01 0.02 -0.01 -0.02 0.05 0.00 0.00 -0.03 39 8 0.01 -0.03 0.02 -0.04 0.04 0.05 0.01 -0.08 -0.04 40 1 -0.01 -0.01 -0.01 -0.02 -0.03 -0.09 0.09 -0.33 -0.07 41 1 -0.01 -0.04 -0.03 -0.03 0.26 0.02 0.04 0.18 0.15 42 6 0.00 -0.03 -0.02 -0.04 0.24 0.01 0.02 0.09 0.07 43 6 -0.01 -0.04 -0.01 -0.05 0.12 0.00 0.05 0.06 0.03 44 6 0.01 0.01 -0.01 -0.02 0.22 0.01 -0.02 0.09 0.06 45 6 -0.01 0.03 0.02 -0.03 -0.12 -0.01 0.05 -0.04 -0.03 46 1 -0.02 -0.07 -0.02 -0.07 0.16 0.00 0.09 0.08 0.04 47 6 0.01 0.07 0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 48 1 0.02 0.01 -0.02 -0.02 0.34 0.00 -0.04 0.14 0.09 49 6 0.00 0.09 0.03 -0.01 -0.20 -0.02 0.00 -0.08 -0.04 50 1 -0.02 0.04 0.03 -0.04 -0.26 -0.02 0.07 -0.09 -0.06 51 1 0.02 0.12 0.02 0.01 -0.04 -0.01 -0.07 0.00 -0.01 52 1 0.00 0.16 0.05 0.00 -0.42 -0.03 0.00 -0.17 -0.09 53 6 -0.01 0.00 -0.01 0.01 0.00 -0.05 0.07 -0.22 -0.01 54 6 -0.02 0.00 0.00 -0.01 -0.01 -0.03 0.07 -0.19 -0.02 55 6 -0.01 -0.01 -0.01 0.04 0.02 -0.04 0.01 -0.17 0.00 56 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 -0.01 57 1 -0.03 0.00 0.00 -0.02 -0.03 -0.04 0.12 -0.26 -0.03 58 6 0.00 -0.01 0.00 0.03 0.04 0.00 -0.08 -0.01 0.00 59 1 0.00 -0.01 -0.01 0.05 0.02 -0.05 0.03 -0.24 0.00 60 6 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.11 0.09 0.00 61 1 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.01 -0.02 62 1 0.00 -0.02 0.00 0.05 0.06 0.01 -0.13 0.06 0.01 63 1 -0.01 -0.02 0.00 0.01 0.05 0.04 -0.19 0.24 0.02 16 17 18 A A A Frequencies -- 169.5461 189.8531 201.4441 Red. masses -- 2.9367 1.2099 4.2261 Frc consts -- 0.0497 0.0257 0.1010 IR Inten -- 10.7048 1.3233 1.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.03 2 8 0.05 -0.03 0.02 0.00 0.00 0.01 -0.02 0.00 -0.05 3 6 0.03 -0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.02 4 8 0.05 -0.05 0.01 0.01 -0.01 0.03 -0.01 0.00 -0.07 5 6 -0.03 0.00 0.01 -0.02 0.01 -0.04 0.02 0.00 0.03 6 8 -0.04 0.04 0.04 -0.03 0.01 -0.02 0.02 0.00 0.02 7 6 -0.03 0.08 0.02 0.00 0.00 -0.04 0.00 0.03 0.03 8 8 -0.01 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.02 0.01 9 6 -0.09 0.23 -0.14 0.00 -0.02 -0.02 -0.04 0.10 -0.04 10 8 0.00 -0.01 -0.04 -0.01 0.01 -0.01 0.01 -0.05 0.04 11 6 0.07 -0.06 0.01 0.03 -0.01 0.01 -0.07 0.03 -0.02 12 6 0.09 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 13 6 0.06 -0.04 0.01 0.01 0.00 0.01 -0.02 0.00 -0.04 14 6 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 15 6 0.03 0.02 -0.05 -0.02 0.00 0.01 0.02 0.02 -0.03 16 6 -0.06 -0.08 0.04 -0.02 -0.02 0.05 0.03 0.01 0.02 17 1 0.03 -0.05 -0.03 0.01 0.00 0.02 -0.01 0.04 0.07 18 1 0.00 -0.02 -0.03 -0.01 -0.01 0.02 0.04 -0.06 0.05 19 1 -0.08 -0.02 0.02 -0.02 0.02 -0.05 0.02 -0.01 0.04 20 1 0.04 0.16 0.13 0.00 -0.01 -0.06 0.03 0.06 0.09 21 1 0.04 0.26 -0.44 -0.01 -0.02 0.00 0.04 0.12 -0.20 22 1 -0.28 0.47 -0.10 0.00 -0.05 -0.03 -0.17 0.22 -0.02 23 1 0.09 -0.07 -0.01 0.05 -0.01 0.01 -0.05 0.02 -0.03 24 1 0.06 -0.07 0.02 0.04 -0.01 0.02 -0.13 0.02 -0.04 25 1 0.07 -0.04 0.00 0.04 0.00 -0.01 -0.08 0.07 0.03 26 1 0.14 -0.03 0.00 0.02 0.00 0.01 -0.03 0.00 -0.01 27 1 0.09 0.04 0.00 0.00 0.01 -0.02 0.01 -0.04 0.07 28 1 0.08 -0.03 0.00 -0.02 -0.01 0.01 0.09 -0.01 -0.02 29 1 0.01 0.06 -0.04 0.17 0.02 -0.07 0.14 0.06 -0.07 30 1 0.06 -0.04 -0.09 -0.18 0.08 -0.09 -0.08 0.05 -0.11 31 1 0.05 0.06 -0.09 -0.05 -0.10 0.19 0.00 -0.03 0.07 32 1 -0.06 -0.02 0.06 -0.34 -0.45 0.08 -0.06 -0.10 0.03 33 1 -0.12 -0.13 0.13 0.06 0.22 -0.36 0.07 0.07 -0.09 34 1 -0.03 -0.17 -0.02 0.20 0.12 0.52 0.08 0.06 0.15 35 8 0.02 -0.01 0.03 0.03 0.01 0.00 -0.02 0.00 0.04 36 6 0.00 0.03 0.01 0.00 0.00 0.00 -0.05 0.01 0.07 37 6 -0.02 -0.01 0.01 0.00 0.00 0.01 0.05 0.01 -0.07 38 6 0.01 -0.04 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 39 8 -0.02 -0.04 -0.02 0.03 0.01 0.00 0.01 0.04 0.04 40 1 0.00 0.07 0.03 0.01 -0.01 0.00 -0.16 0.04 0.08 41 1 -0.02 -0.04 -0.01 0.00 0.01 0.01 0.13 -0.01 -0.07 42 6 -0.02 0.01 0.02 0.00 0.00 0.01 0.05 0.04 -0.12 43 6 -0.02 0.02 0.02 0.00 -0.01 0.00 0.02 0.04 -0.08 44 6 -0.03 -0.01 0.02 -0.01 0.01 0.01 0.14 0.04 -0.10 45 6 -0.02 0.01 0.01 0.00 -0.01 0.00 0.05 0.01 0.00 46 1 -0.01 0.03 0.02 0.00 -0.01 0.00 -0.03 0.06 -0.09 47 6 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.18 -0.01 -0.03 48 1 -0.04 -0.02 0.03 -0.01 0.01 0.01 0.18 0.08 -0.15 49 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.14 -0.03 0.02 50 1 -0.01 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 0.06 51 1 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.24 -0.02 -0.02 52 1 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.15 -0.08 0.07 53 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.06 -0.04 0.11 54 6 -0.01 0.03 0.00 0.00 0.01 0.00 -0.02 -0.03 0.08 55 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.13 -0.08 0.08 56 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.01 57 1 -0.02 0.04 0.00 0.00 0.01 0.00 0.02 -0.01 0.10 58 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 59 1 0.00 0.04 0.00 0.00 0.00 0.00 -0.17 -0.12 0.12 60 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.12 -0.05 -0.04 61 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.06 62 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.22 -0.09 -0.02 63 1 0.03 -0.03 0.01 0.01 -0.01 0.00 -0.13 -0.04 -0.10 19 20 21 A A A Frequencies -- 203.9579 206.7942 216.0850 Red. masses -- 2.9165 3.0157 1.0655 Frc consts -- 0.0715 0.0760 0.0293 IR Inten -- 2.3082 5.9988 0.0407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.01 0.10 0.00 0.00 0.00 2 8 0.04 -0.01 0.07 -0.04 0.00 -0.06 -0.01 -0.01 -0.01 3 6 0.01 -0.01 -0.03 -0.01 0.00 0.04 0.00 0.00 0.01 4 8 0.03 -0.01 0.10 -0.02 0.00 -0.05 -0.01 0.00 -0.01 5 6 -0.04 0.03 -0.07 -0.02 0.05 -0.06 0.00 0.00 0.00 6 8 -0.07 0.01 -0.04 -0.05 0.00 -0.05 0.00 0.00 0.00 7 6 0.00 -0.01 -0.08 0.00 0.04 -0.06 0.00 0.00 0.00 8 8 -0.01 0.05 -0.01 0.02 0.03 -0.01 0.01 0.00 0.00 9 6 0.04 -0.07 0.00 -0.03 0.03 -0.06 0.00 0.01 0.00 10 8 -0.02 0.07 -0.06 0.00 -0.08 0.06 0.00 -0.01 0.01 11 6 0.13 -0.06 0.03 -0.05 0.07 -0.02 -0.04 -0.01 0.00 12 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.03 0.02 0.00 13 6 0.04 -0.02 0.06 -0.02 0.01 -0.04 -0.01 0.00 -0.01 14 6 -0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 15 6 -0.04 -0.04 0.07 -0.04 -0.06 0.11 0.00 0.00 0.00 16 6 -0.07 -0.05 0.01 -0.04 -0.04 0.06 0.01 0.00 0.00 17 1 0.03 -0.05 -0.07 0.00 0.10 0.20 -0.01 0.00 0.01 18 1 -0.04 0.04 -0.05 0.05 -0.13 0.16 0.01 -0.01 0.00 19 1 -0.06 0.04 -0.09 0.01 0.07 -0.07 0.01 0.00 0.00 20 1 -0.03 -0.04 -0.14 0.03 0.05 -0.07 0.01 0.01 0.00 21 1 -0.04 -0.10 0.15 0.03 0.06 -0.15 0.00 0.01 -0.02 22 1 0.14 -0.20 -0.03 -0.16 0.06 -0.06 -0.02 0.02 0.00 23 1 0.12 -0.05 0.05 0.05 0.03 -0.02 -0.33 0.13 0.07 24 1 0.21 -0.04 0.07 -0.15 0.02 -0.04 0.20 0.16 -0.05 25 1 0.14 -0.11 -0.05 -0.05 0.18 0.01 -0.03 -0.33 -0.01 26 1 0.10 -0.02 0.05 -0.07 0.01 -0.01 0.44 -0.05 0.25 27 1 0.01 0.06 -0.10 0.00 -0.07 0.11 0.03 0.38 -0.33 28 1 -0.11 -0.02 0.04 0.10 0.00 -0.02 -0.33 -0.24 0.06 29 1 -0.33 -0.14 0.18 -0.39 -0.19 0.23 -0.01 -0.01 0.01 30 1 0.20 -0.11 0.28 0.24 -0.13 0.37 0.01 0.00 0.01 31 1 0.00 0.09 -0.16 0.00 0.09 -0.17 0.00 0.00 -0.01 32 1 0.02 0.11 0.01 -0.05 0.01 0.08 0.00 0.00 0.01 33 1 -0.14 -0.14 0.18 -0.06 -0.08 0.13 0.01 0.00 0.00 34 1 -0.11 -0.15 -0.17 -0.02 -0.10 0.02 0.01 0.01 0.01 35 8 0.04 0.02 0.00 0.10 0.04 -0.04 0.01 0.00 0.00 36 6 -0.03 0.01 0.04 0.01 -0.04 -0.02 0.00 0.00 0.00 37 6 0.01 0.03 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 38 6 0.00 0.00 -0.05 0.03 0.05 0.01 0.00 0.01 0.01 39 8 0.01 0.02 -0.05 0.17 0.05 0.06 0.02 0.01 0.01 40 1 -0.06 -0.01 0.03 0.04 -0.08 -0.04 0.00 0.00 0.00 41 1 0.05 0.04 0.00 -0.02 0.05 0.03 0.00 0.00 0.00 42 6 0.01 0.04 -0.04 0.00 -0.02 0.02 0.00 0.00 0.00 43 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 44 6 0.05 0.04 -0.03 -0.02 -0.03 0.01 0.00 0.00 0.00 45 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.05 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 47 6 0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 48 1 0.06 0.06 -0.05 -0.02 -0.04 0.02 0.00 -0.01 0.00 49 6 0.05 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 50 1 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 51 1 0.08 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 52 1 0.05 -0.06 0.02 -0.02 0.05 -0.01 0.00 0.01 0.00 53 6 -0.04 0.02 0.07 0.01 -0.03 -0.02 0.00 -0.01 0.00 54 6 -0.02 0.03 0.05 0.00 -0.03 -0.02 0.00 -0.01 0.00 55 6 -0.08 0.00 0.05 0.02 -0.03 -0.02 0.00 -0.01 0.00 56 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.06 0.06 0.00 -0.05 -0.02 0.00 -0.01 0.00 58 6 -0.07 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 1 -0.10 0.00 0.07 0.03 -0.05 -0.02 0.01 -0.01 0.00 60 6 -0.03 -0.05 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 61 1 0.02 0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 62 1 -0.09 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.02 -0.09 -0.07 -0.02 0.05 0.02 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 234.6335 249.2313 251.6678 Red. masses -- 5.3200 1.2449 1.1975 Frc consts -- 0.1726 0.0456 0.0447 IR Inten -- 64.1733 4.3078 1.9704 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.01 -0.02 0.03 -0.01 -0.02 -0.01 2 8 0.04 -0.01 0.04 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 3 6 0.02 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 8 0.03 0.01 0.03 -0.01 -0.02 0.02 -0.02 -0.02 0.01 5 6 -0.01 0.02 0.01 0.00 0.00 -0.03 0.01 0.00 0.02 6 8 -0.02 0.00 -0.02 -0.01 0.01 0.00 0.02 0.01 0.00 7 6 -0.01 0.02 0.00 0.02 -0.01 -0.03 0.01 0.01 0.02 8 8 -0.01 0.01 -0.02 0.02 0.00 0.01 0.01 0.01 0.00 9 6 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.03 10 8 0.01 -0.01 0.02 -0.02 0.02 -0.02 -0.01 0.04 -0.01 11 6 0.12 -0.03 0.01 0.00 -0.01 0.00 -0.03 -0.02 0.00 12 6 0.02 -0.03 0.03 0.02 0.01 0.00 0.04 0.02 -0.01 13 6 0.04 -0.01 0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.00 14 6 -0.02 0.00 -0.02 0.00 0.00 0.02 0.02 0.01 -0.01 15 6 -0.03 0.01 -0.03 0.01 -0.02 0.06 0.03 0.02 -0.02 16 6 -0.03 -0.02 0.01 0.01 0.02 0.02 0.02 0.01 -0.01 17 1 0.07 0.01 0.06 0.01 0.02 0.05 -0.02 -0.02 -0.01 18 1 0.04 -0.03 0.06 -0.01 -0.05 0.05 0.00 -0.02 -0.01 19 1 0.02 0.03 0.01 -0.02 0.01 -0.06 0.02 -0.01 0.03 20 1 -0.01 0.02 -0.01 0.02 -0.01 -0.04 0.00 0.01 0.02 21 1 0.02 0.03 0.00 -0.03 -0.03 -0.04 -0.02 0.00 0.07 22 1 -0.01 0.01 0.00 -0.02 -0.01 -0.03 0.05 -0.02 0.03 23 1 0.12 -0.02 0.04 0.24 -0.12 -0.06 0.32 -0.19 -0.11 24 1 0.19 -0.01 0.05 -0.20 -0.15 0.04 -0.37 -0.24 0.05 25 1 0.13 -0.06 -0.07 0.00 0.25 0.02 -0.05 0.39 0.06 26 1 0.01 -0.02 0.05 0.17 -0.02 0.07 0.26 -0.03 0.08 27 1 0.02 -0.04 0.02 0.02 0.14 -0.09 0.04 0.23 -0.14 28 1 0.01 -0.04 0.03 -0.08 -0.07 0.02 -0.11 -0.09 0.02 29 1 -0.20 0.02 0.04 0.39 -0.01 -0.11 -0.22 0.00 0.08 30 1 0.10 -0.05 0.05 -0.29 0.13 -0.13 0.24 -0.09 0.10 31 1 -0.02 0.08 -0.20 -0.03 -0.20 0.43 0.07 0.15 -0.26 32 1 -0.10 -0.10 0.02 0.14 0.23 0.01 -0.06 -0.11 0.00 33 1 -0.04 0.02 -0.06 -0.02 -0.10 0.21 0.05 0.08 -0.13 34 1 0.03 -0.02 0.09 -0.10 -0.04 -0.19 0.08 0.06 0.12 35 8 -0.12 0.04 0.09 0.01 0.02 0.00 -0.01 -0.01 0.01 36 6 -0.03 0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 37 6 -0.01 0.01 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 38 6 -0.04 0.05 0.05 0.00 0.01 -0.02 0.00 -0.01 0.00 39 8 -0.18 0.27 0.00 0.02 0.05 -0.01 -0.02 -0.01 -0.01 40 1 -0.07 0.12 0.02 0.00 0.00 0.00 -0.01 0.02 0.01 41 1 0.00 -0.02 -0.06 0.00 0.02 0.00 0.00 -0.02 -0.01 42 6 -0.01 -0.07 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 43 6 -0.04 -0.09 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.02 -0.09 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 45 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.07 -0.14 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 47 6 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.05 -0.12 -0.10 0.00 -0.02 -0.01 0.00 0.01 0.00 49 6 0.00 0.08 0.03 0.00 0.01 0.00 0.00 0.00 0.00 50 1 -0.06 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.20 0.08 0.00 0.02 0.01 0.00 -0.01 0.00 53 6 0.06 -0.11 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 54 6 0.07 -0.16 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 55 6 0.11 -0.14 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 56 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.09 -0.23 -0.08 0.01 -0.02 0.00 0.00 0.00 0.00 58 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.15 -0.20 -0.08 0.01 -0.02 0.00 0.00 0.00 0.00 60 6 -0.05 0.14 0.04 0.00 0.01 0.00 0.00 0.00 0.00 61 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.15 0.33 0.09 -0.01 0.03 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 277.5041 288.7137 292.9119 Red. masses -- 4.2322 2.8954 2.9117 Frc consts -- 0.1920 0.1422 0.1472 IR Inten -- 19.2157 10.8895 17.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.10 -0.06 -0.04 0.09 0.08 -0.03 0.17 2 8 0.02 -0.01 0.01 -0.08 0.00 -0.02 -0.01 -0.03 -0.08 3 6 0.02 0.02 0.00 -0.04 -0.05 -0.01 0.01 0.03 -0.02 4 8 0.01 0.02 -0.02 -0.03 -0.05 0.04 0.00 0.00 -0.01 5 6 0.00 0.02 0.03 0.01 -0.03 -0.06 0.00 0.03 0.05 6 8 0.00 -0.01 0.00 0.03 0.08 0.05 0.00 -0.02 0.02 7 6 -0.01 0.01 0.02 0.03 -0.06 -0.05 -0.02 0.02 0.05 8 8 -0.01 -0.02 0.00 0.03 0.03 0.02 -0.01 -0.05 0.01 9 6 -0.01 0.01 0.02 -0.05 -0.04 -0.09 -0.02 0.00 0.07 10 8 0.00 -0.02 0.01 -0.08 -0.01 -0.05 -0.06 0.11 -0.06 11 6 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.04 12 6 0.00 -0.05 0.04 0.05 0.03 0.00 0.13 -0.02 0.03 13 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.04 14 6 -0.01 -0.01 0.00 0.04 0.06 0.03 -0.01 -0.02 0.00 15 6 -0.02 0.00 -0.01 0.17 0.02 0.09 -0.05 -0.02 -0.01 16 6 0.00 0.00 -0.01 0.07 0.09 0.02 -0.01 0.00 -0.04 17 1 0.10 0.10 0.19 -0.04 0.07 0.19 0.16 0.21 0.38 18 1 0.05 -0.12 0.17 -0.07 -0.16 0.16 0.11 -0.31 0.32 19 1 0.03 0.02 0.04 -0.05 -0.01 -0.12 0.02 0.01 0.08 20 1 0.00 0.02 0.03 0.01 -0.07 -0.05 0.00 0.04 0.04 21 1 0.00 0.02 0.00 -0.07 -0.08 -0.16 -0.10 -0.03 0.19 22 1 -0.01 0.03 0.02 -0.10 -0.01 -0.08 0.12 -0.06 0.07 23 1 0.13 -0.04 -0.01 -0.17 0.10 0.06 -0.13 0.02 -0.04 24 1 0.03 -0.05 0.03 0.20 0.12 -0.02 0.09 0.02 -0.03 25 1 0.06 0.06 -0.05 0.02 -0.22 -0.04 0.00 -0.17 -0.02 26 1 0.06 -0.03 0.14 -0.06 0.02 -0.13 0.09 -0.02 -0.02 27 1 0.00 0.00 -0.03 0.04 -0.04 0.17 0.12 -0.01 0.21 28 1 -0.07 -0.14 0.04 0.22 0.13 -0.03 0.30 -0.03 -0.03 29 1 -0.02 0.01 -0.01 0.05 -0.13 0.12 -0.04 0.01 -0.01 30 1 -0.03 0.00 -0.02 0.35 -0.06 0.21 -0.08 0.01 -0.01 31 1 -0.03 -0.01 -0.02 0.25 0.18 0.04 -0.07 -0.05 -0.01 32 1 0.00 -0.02 -0.02 0.05 0.05 0.02 0.02 -0.04 -0.06 33 1 0.01 0.02 -0.04 0.13 0.11 -0.04 0.00 0.02 -0.08 34 1 0.00 0.02 0.01 0.06 0.15 0.09 -0.02 0.03 -0.02 35 8 -0.02 0.02 -0.05 -0.07 -0.04 0.02 0.03 0.04 -0.06 36 6 0.03 -0.08 -0.07 0.00 0.02 0.01 0.01 -0.04 0.00 37 6 0.00 0.08 0.07 0.01 -0.05 -0.01 -0.01 0.04 0.01 38 6 -0.02 0.04 0.00 0.00 -0.04 -0.04 0.02 0.03 -0.03 39 8 -0.12 0.08 -0.04 -0.05 0.03 -0.05 -0.05 -0.05 -0.06 40 1 0.14 -0.22 -0.13 -0.01 0.07 0.03 0.02 -0.13 -0.05 41 1 -0.06 0.22 0.13 0.01 -0.11 -0.04 0.00 0.14 0.05 42 6 0.08 -0.02 0.10 0.01 0.01 0.01 -0.02 -0.01 -0.04 43 6 0.16 -0.03 0.03 0.02 0.02 0.01 -0.05 -0.02 -0.02 44 6 0.06 -0.05 0.09 0.00 0.02 0.02 -0.02 -0.02 -0.04 45 6 0.15 0.00 -0.05 0.02 0.01 -0.01 -0.05 -0.01 0.02 46 1 0.24 -0.03 0.05 0.03 0.03 0.01 -0.08 -0.03 -0.03 47 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.03 -0.05 0.11 0.00 0.02 0.02 0.00 -0.01 -0.05 49 6 0.09 0.05 -0.06 0.01 -0.02 -0.01 -0.03 0.02 0.03 50 1 0.18 0.01 -0.09 0.02 0.00 -0.01 -0.06 -0.01 0.03 51 1 -0.05 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 52 1 0.07 0.11 -0.11 0.01 -0.06 -0.02 -0.03 0.04 0.05 53 6 -0.08 0.03 -0.10 -0.01 0.00 -0.02 0.02 0.01 0.06 54 6 -0.18 0.02 -0.05 -0.01 0.00 -0.01 0.05 0.03 0.04 55 6 -0.08 0.08 -0.08 0.00 0.01 -0.02 0.00 0.00 0.05 56 6 -0.14 -0.05 0.03 -0.01 0.00 0.00 0.05 0.03 -0.01 57 1 -0.26 0.02 -0.07 -0.02 0.00 -0.02 0.08 0.05 0.05 58 6 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 59 1 -0.08 0.15 -0.10 0.01 0.02 -0.02 -0.01 -0.03 0.07 60 6 -0.04 -0.13 0.03 0.00 0.00 0.01 0.03 0.01 -0.03 61 1 -0.17 -0.07 0.06 -0.02 -0.01 0.01 0.06 0.05 -0.03 62 1 0.05 0.01 0.01 0.02 0.01 0.00 -0.03 -0.03 -0.01 63 1 0.04 -0.24 0.07 0.00 0.00 0.02 0.03 0.00 -0.06 28 29 30 A A A Frequencies -- 297.6522 305.0734 325.2194 Red. masses -- 3.1131 2.9322 3.5310 Frc consts -- 0.1625 0.1608 0.2200 IR Inten -- 15.6543 34.0632 7.7255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.13 -0.06 0.00 -0.09 0.04 0.01 -0.03 2 8 -0.07 -0.04 -0.08 -0.02 0.01 0.03 0.05 0.00 0.00 3 6 -0.03 -0.03 0.01 -0.02 -0.04 0.00 0.02 0.02 -0.02 4 8 -0.04 -0.06 0.08 -0.01 -0.03 0.02 0.03 0.03 -0.02 5 6 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.01 0.02 6 8 0.00 -0.03 -0.03 0.01 0.02 0.04 -0.03 0.09 0.19 7 6 -0.01 0.05 0.03 0.00 -0.03 0.01 0.02 -0.08 0.00 8 8 0.00 -0.01 -0.01 0.01 -0.04 0.01 0.00 -0.16 0.03 9 6 0.00 0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 -0.06 10 8 -0.03 0.12 -0.02 -0.01 -0.05 0.01 -0.04 0.05 -0.06 11 6 -0.06 -0.05 0.00 0.01 0.01 0.02 -0.03 0.01 0.00 12 6 0.15 0.07 -0.03 -0.02 0.02 -0.01 -0.02 -0.01 -0.02 13 6 -0.01 -0.02 -0.01 -0.01 0.00 0.02 0.02 0.01 -0.01 14 6 0.00 -0.02 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.05 15 6 -0.03 -0.01 -0.02 0.06 -0.01 0.03 -0.08 -0.02 0.08 16 6 0.00 -0.02 0.01 0.05 0.06 -0.03 -0.04 0.04 -0.21 17 1 -0.13 -0.13 -0.21 -0.11 -0.12 -0.19 0.05 0.00 -0.04 18 1 -0.02 0.08 -0.20 -0.08 0.14 -0.16 0.04 0.03 -0.04 19 1 0.02 -0.01 0.06 0.00 0.02 -0.01 -0.11 0.05 -0.09 20 1 0.01 0.05 0.02 0.02 -0.01 0.02 0.06 -0.06 -0.01 21 1 -0.06 0.00 0.19 0.00 0.00 -0.14 -0.06 -0.07 -0.13 22 1 0.11 -0.06 0.06 -0.10 0.08 -0.02 -0.03 0.05 -0.04 23 1 -0.24 0.02 -0.02 0.02 0.02 0.04 -0.01 0.00 -0.02 24 1 0.03 0.03 -0.03 0.03 0.02 0.01 -0.08 0.00 -0.02 25 1 -0.06 -0.23 0.06 0.02 0.00 -0.01 -0.03 0.05 0.05 26 1 0.05 0.02 -0.29 -0.04 0.01 -0.05 -0.01 0.00 0.03 27 1 0.14 0.06 0.27 -0.02 0.00 -0.02 -0.02 -0.02 -0.08 28 1 0.44 0.26 -0.09 -0.03 0.07 0.00 -0.08 -0.04 0.00 29 1 0.02 0.03 -0.04 0.00 -0.06 0.04 -0.18 -0.08 0.12 30 1 -0.08 0.01 -0.06 0.13 -0.04 0.08 -0.04 0.04 0.20 31 1 -0.04 -0.05 0.00 0.08 0.05 0.00 -0.11 -0.06 0.03 32 1 0.00 0.02 0.03 0.06 0.01 -0.05 0.12 -0.23 -0.35 33 1 0.00 -0.04 0.05 0.12 0.10 -0.11 -0.11 0.21 -0.46 34 1 0.00 -0.04 -0.01 0.02 0.15 0.04 -0.14 0.20 -0.14 35 8 0.10 0.02 0.09 0.10 0.04 0.00 0.08 0.02 0.05 36 6 -0.01 0.02 -0.01 0.02 -0.10 -0.04 -0.01 0.04 0.01 37 6 0.00 0.02 0.01 -0.03 0.21 0.06 0.00 -0.04 -0.01 38 6 0.01 -0.01 0.03 -0.01 0.00 0.01 0.03 0.01 0.01 39 8 0.06 0.08 0.05 -0.04 0.00 0.00 0.05 0.05 0.02 40 1 0.00 0.05 0.01 0.08 -0.33 -0.15 -0.04 0.12 0.05 41 1 -0.02 -0.01 0.00 -0.03 0.48 0.19 0.00 -0.13 -0.05 42 6 0.02 -0.01 0.03 -0.02 -0.01 -0.05 0.01 0.00 0.02 43 6 0.05 -0.01 0.01 -0.04 -0.09 -0.04 0.02 0.00 0.01 44 6 0.02 -0.02 0.03 0.01 -0.10 -0.06 0.00 0.02 0.02 45 6 0.04 0.01 -0.01 -0.04 -0.05 0.00 0.02 0.00 0.00 46 1 0.07 -0.01 0.01 -0.07 -0.13 -0.06 0.03 0.00 0.01 47 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 48 1 0.01 -0.02 0.03 0.03 -0.13 -0.09 0.00 0.02 0.03 49 6 0.03 0.02 -0.02 -0.01 0.10 0.03 0.01 -0.02 -0.01 50 1 0.05 0.02 -0.02 -0.06 -0.06 0.02 0.02 0.00 -0.01 51 1 -0.01 -0.01 0.00 0.05 0.01 0.00 -0.01 0.00 0.00 52 1 0.02 0.04 -0.03 -0.01 0.25 0.08 0.01 -0.05 -0.02 53 6 -0.02 -0.01 -0.05 0.01 0.00 0.04 -0.01 0.00 -0.02 54 6 -0.05 -0.04 -0.03 0.02 0.03 0.03 -0.01 -0.03 -0.02 55 6 0.00 -0.01 -0.05 -0.01 0.01 0.04 0.01 -0.02 -0.03 56 6 -0.05 -0.03 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.00 57 1 -0.08 -0.06 -0.05 0.04 0.05 0.04 -0.02 -0.04 -0.03 58 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 59 1 0.01 0.00 -0.06 -0.02 -0.01 0.05 0.02 -0.02 -0.03 60 6 -0.03 -0.01 0.02 0.02 -0.02 -0.02 -0.02 0.01 0.01 61 1 -0.06 -0.05 0.02 0.04 0.02 -0.02 -0.02 -0.03 0.01 62 1 0.03 0.01 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 63 1 -0.04 0.01 0.05 0.04 -0.05 -0.05 -0.04 0.04 0.03 31 32 33 A A A Frequencies -- 345.2222 346.3589 365.2141 Red. masses -- 4.1685 3.6394 4.5225 Frc consts -- 0.2927 0.2572 0.3554 IR Inten -- 22.8315 2.4557 126.9064 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.09 0.08 -0.01 0.06 0.01 0.02 0.02 2 8 0.03 0.01 0.06 0.03 -0.02 -0.04 0.03 0.03 0.01 3 6 0.02 -0.08 -0.05 0.05 0.01 0.00 0.00 0.02 -0.02 4 8 0.02 -0.05 -0.02 0.02 0.00 0.05 0.03 0.03 -0.06 5 6 0.00 0.02 0.04 0.05 -0.13 -0.03 -0.03 0.03 0.00 6 8 0.01 -0.04 -0.04 0.05 -0.01 0.02 -0.03 0.00 -0.05 7 6 -0.03 0.03 0.04 0.02 -0.10 -0.02 -0.03 0.01 -0.03 8 8 -0.02 0.01 0.00 -0.02 0.11 0.04 -0.02 -0.02 -0.04 9 6 0.00 0.01 0.04 0.04 -0.04 -0.10 -0.02 -0.02 0.01 10 8 -0.02 -0.02 -0.07 0.00 0.08 -0.06 -0.03 0.02 -0.03 11 6 -0.07 0.16 0.06 -0.11 0.07 0.04 0.01 -0.02 -0.03 12 6 -0.12 0.04 -0.12 -0.03 0.04 -0.08 -0.01 -0.05 0.03 13 6 0.02 0.00 0.02 0.02 0.00 0.00 0.02 0.02 -0.03 14 6 0.00 -0.02 -0.01 0.00 0.04 0.03 -0.01 -0.01 -0.04 15 6 0.02 -0.02 -0.02 -0.05 0.08 -0.02 0.07 -0.05 0.01 16 6 0.03 0.00 0.05 -0.09 -0.09 0.01 0.04 0.06 0.05 17 1 0.06 0.05 0.17 0.11 0.09 0.14 0.03 0.06 0.06 18 1 -0.07 -0.14 0.16 0.10 -0.12 0.12 -0.01 -0.03 0.05 19 1 0.04 -0.01 0.09 -0.01 -0.12 -0.07 -0.01 0.04 0.00 20 1 -0.03 0.04 0.04 -0.09 -0.16 0.02 -0.01 0.01 -0.06 21 1 -0.01 0.02 0.11 -0.01 -0.10 -0.19 -0.04 -0.02 0.08 22 1 0.08 -0.01 0.04 0.01 0.03 -0.08 0.04 -0.08 0.00 23 1 -0.09 0.22 0.19 -0.17 0.09 0.04 0.01 -0.04 -0.07 24 1 -0.12 0.25 -0.11 -0.22 0.09 -0.07 0.00 -0.04 0.00 25 1 -0.08 0.20 0.14 -0.13 0.09 0.20 0.01 -0.02 -0.03 26 1 -0.14 0.03 -0.18 -0.04 0.02 -0.16 -0.02 -0.01 0.15 27 1 -0.11 -0.03 -0.31 -0.03 0.02 -0.16 -0.01 -0.08 0.01 28 1 -0.29 0.19 -0.04 -0.10 0.15 -0.04 -0.03 -0.16 0.02 29 1 0.04 -0.01 -0.03 -0.09 0.17 0.01 0.10 -0.14 -0.02 30 1 0.02 -0.03 -0.04 -0.06 0.07 -0.04 0.11 -0.07 0.03 31 1 0.03 0.00 0.00 -0.08 0.04 -0.11 0.12 0.03 0.08 32 1 -0.02 0.08 0.09 -0.11 -0.14 0.00 -0.01 0.15 0.10 33 1 0.09 -0.04 0.10 -0.27 -0.09 0.06 0.19 0.02 0.07 34 1 0.04 -0.01 0.06 0.00 -0.23 -0.04 0.03 0.11 0.09 35 8 0.27 0.04 0.12 -0.09 -0.08 0.09 0.03 0.05 0.07 36 6 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.08 0.25 0.05 37 6 0.01 -0.07 -0.01 -0.02 0.14 0.04 -0.05 0.16 0.00 38 6 0.03 -0.03 -0.02 0.05 -0.09 0.01 -0.01 0.00 0.00 39 8 -0.14 0.02 -0.10 0.05 -0.01 0.03 0.02 -0.25 0.01 40 1 -0.01 0.07 0.04 0.00 -0.03 -0.03 -0.16 0.38 0.11 41 1 0.03 -0.18 -0.06 -0.02 0.22 0.07 -0.08 0.07 -0.04 42 6 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.05 0.05 43 6 -0.01 0.02 0.00 0.01 -0.04 -0.02 0.05 -0.06 0.02 44 6 -0.01 0.03 0.00 0.02 -0.06 -0.01 0.01 -0.07 0.04 45 6 -0.01 0.02 0.01 0.01 -0.04 -0.01 0.05 -0.03 -0.02 46 1 -0.02 0.04 0.00 0.01 -0.07 -0.02 0.09 -0.11 0.02 47 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 -0.04 0.01 48 1 -0.01 0.05 0.00 0.02 -0.10 -0.02 0.00 -0.15 0.06 49 6 -0.01 -0.03 0.00 0.02 0.07 0.01 0.03 0.09 -0.01 50 1 -0.02 0.04 0.01 0.01 -0.07 -0.01 0.06 -0.07 -0.04 51 1 0.00 0.01 0.00 0.02 -0.02 0.00 -0.03 -0.08 -0.01 52 1 0.00 -0.08 0.00 0.01 0.16 0.02 0.01 0.20 -0.02 53 6 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 -0.01 54 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.09 -0.01 55 6 0.01 -0.02 -0.02 0.00 0.01 0.00 0.02 -0.08 -0.05 56 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.08 0.01 57 1 -0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.15 -0.04 58 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 59 1 0.02 -0.02 -0.03 0.00 0.01 -0.01 0.05 -0.17 -0.05 60 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.10 0.07 0.03 61 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 -0.12 0.00 62 1 0.01 0.01 0.00 0.01 0.01 0.00 0.04 -0.06 -0.01 63 1 -0.02 0.02 0.02 0.01 -0.01 0.00 -0.16 0.20 0.07 34 35 36 A A A Frequencies -- 378.2930 396.9110 400.5613 Red. masses -- 3.8806 4.3034 3.8587 Frc consts -- 0.3272 0.3994 0.3648 IR Inten -- 64.3860 21.7834 9.1086 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.03 -0.14 -0.04 0.05 -0.09 0.06 0.03 2 8 -0.03 -0.10 0.02 -0.07 0.02 0.15 -0.12 0.08 -0.07 3 6 0.01 -0.03 0.03 -0.07 -0.07 -0.10 -0.01 0.01 0.01 4 8 -0.05 -0.07 0.08 -0.06 -0.08 -0.13 -0.02 0.02 0.05 5 6 -0.02 0.09 -0.03 0.04 -0.04 0.02 0.05 -0.01 -0.02 6 8 -0.04 0.07 0.00 0.05 -0.06 0.05 0.06 0.02 0.00 7 6 0.07 0.09 -0.05 0.03 0.04 0.09 0.10 -0.02 -0.04 8 8 0.10 -0.06 -0.05 0.02 0.04 0.09 0.10 0.07 0.00 9 6 0.08 0.05 0.02 0.03 0.04 0.06 0.07 0.00 -0.06 10 8 0.12 -0.06 0.08 -0.01 -0.02 -0.10 0.06 -0.04 0.05 11 6 0.00 0.10 0.08 0.10 0.05 -0.03 0.00 -0.11 -0.03 12 6 0.01 0.10 -0.10 -0.02 -0.02 0.03 -0.02 0.01 0.11 13 6 -0.03 -0.07 0.06 -0.07 -0.03 0.01 -0.04 0.07 0.00 14 6 0.03 0.00 -0.02 0.04 -0.01 0.07 0.07 0.03 0.02 15 6 -0.07 -0.02 0.03 -0.05 0.07 -0.05 -0.10 0.06 0.02 16 6 0.02 -0.02 -0.08 0.00 -0.06 -0.05 -0.01 -0.10 -0.06 17 1 0.05 -0.06 0.05 -0.09 -0.02 0.07 -0.12 0.12 0.09 18 1 0.04 -0.10 0.04 -0.29 -0.06 0.09 -0.07 -0.01 0.06 19 1 -0.06 0.08 -0.04 0.02 -0.11 0.10 0.05 0.01 -0.06 20 1 0.16 0.13 -0.09 0.02 0.05 0.13 0.08 -0.03 -0.04 21 1 0.15 0.11 0.04 0.01 0.04 0.13 0.10 -0.01 -0.18 22 1 0.02 0.00 0.00 0.13 0.03 0.07 -0.07 0.06 -0.06 23 1 0.00 0.17 0.27 0.20 0.09 0.17 -0.03 -0.18 -0.23 24 1 0.01 0.21 -0.05 0.27 0.14 -0.03 0.03 -0.23 0.15 25 1 0.00 0.13 0.06 0.13 0.06 -0.30 0.00 -0.19 -0.04 26 1 0.06 -0.01 -0.38 -0.01 -0.02 0.05 -0.05 0.06 0.22 27 1 0.01 0.16 -0.09 -0.02 0.00 0.06 -0.02 0.00 0.16 28 1 0.03 0.37 -0.06 0.00 -0.05 0.01 0.03 -0.12 0.07 29 1 -0.07 -0.04 0.02 -0.08 0.28 0.01 -0.13 0.15 0.05 30 1 -0.14 0.09 0.08 -0.09 0.03 -0.14 -0.19 0.17 0.04 31 1 -0.13 -0.14 0.06 -0.10 0.01 -0.19 -0.19 -0.10 -0.04 32 1 0.09 -0.09 -0.13 0.08 -0.15 -0.11 0.03 -0.20 -0.10 33 1 -0.04 0.02 -0.13 -0.12 -0.01 -0.09 -0.23 -0.06 -0.05 34 1 -0.02 0.01 -0.10 -0.01 -0.07 -0.09 0.04 -0.21 -0.12 35 8 -0.11 0.02 -0.08 -0.03 0.03 -0.01 0.14 0.02 0.06 36 6 -0.02 0.07 0.01 -0.02 0.06 0.00 0.00 0.01 0.01 37 6 -0.01 0.04 -0.01 -0.02 0.05 -0.01 0.00 -0.01 0.00 38 6 -0.02 0.03 -0.03 0.03 -0.02 -0.12 0.00 -0.02 0.00 39 8 -0.05 -0.10 -0.04 0.17 0.06 -0.05 -0.15 -0.08 -0.07 40 1 -0.04 0.10 0.02 -0.04 0.08 0.01 -0.01 0.07 0.04 41 1 -0.03 0.03 -0.01 -0.03 0.05 -0.01 0.01 -0.06 -0.02 42 6 0.00 0.01 0.02 0.00 0.02 0.02 0.00 0.00 0.00 43 6 0.02 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.02 0.00 44 6 0.00 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 45 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.00 46 1 0.03 -0.03 0.01 0.03 -0.04 0.01 -0.01 0.05 0.01 47 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 48 1 -0.01 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.04 0.00 49 6 0.01 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 50 1 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.00 -0.04 0.00 51 1 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.05 0.01 52 1 0.00 0.04 -0.01 0.00 0.06 -0.01 0.00 -0.02 0.00 53 6 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 54 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 55 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.02 56 6 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 57 1 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.02 0.00 -0.01 58 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 59 1 -0.01 -0.02 0.01 0.01 -0.05 0.00 0.04 -0.08 -0.02 60 6 -0.02 0.01 0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 61 1 0.01 0.00 0.00 0.02 -0.03 -0.01 0.02 -0.08 -0.01 62 1 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.00 0.02 0.00 63 1 -0.04 0.03 0.00 -0.04 0.05 0.01 -0.03 0.04 0.02 37 38 39 A A A Frequencies -- 413.6158 416.0270 430.5092 Red. masses -- 2.8608 2.8676 3.6906 Frc consts -- 0.2884 0.2924 0.4030 IR Inten -- 0.4852 0.6650 8.1676 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.08 0.00 0.02 2 8 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.08 0.02 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.00 6 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.14 -0.02 7 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.13 0.00 8 8 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.06 -0.07 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.06 0.10 10 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 -0.03 11 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.03 0.00 -0.03 12 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.06 0.00 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.06 0.03 -0.04 14 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 0.06 -0.10 15 6 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 -0.03 0.08 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 17 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.12 0.01 0.04 18 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.14 -0.01 0.04 19 1 0.01 0.01 0.01 -0.01 0.00 0.00 -0.12 -0.05 0.05 20 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.11 0.20 0.01 21 1 0.00 -0.01 -0.02 -0.01 0.01 0.02 -0.04 0.10 0.32 22 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.11 -0.11 0.07 23 1 0.02 0.02 0.03 0.00 0.02 0.02 -0.09 0.00 -0.09 24 1 0.01 0.02 -0.01 0.00 0.02 -0.02 -0.08 -0.01 -0.05 25 1 0.01 0.02 -0.01 0.00 0.02 0.00 -0.04 -0.02 0.07 26 1 0.02 -0.01 -0.03 0.01 -0.01 -0.02 -0.11 0.01 0.15 27 1 0.01 0.02 0.00 0.01 0.00 -0.01 -0.03 -0.18 -0.08 28 1 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.10 -0.17 0.01 29 1 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.06 -0.25 0.05 30 1 0.02 -0.03 -0.03 0.01 0.00 0.01 -0.08 0.19 0.28 31 1 0.02 0.02 -0.02 0.01 0.00 0.01 -0.09 -0.17 0.21 32 1 0.00 0.01 0.00 -0.01 0.01 0.01 -0.08 -0.03 0.04 33 1 0.03 0.02 -0.01 0.01 0.00 0.00 -0.06 -0.07 0.06 34 1 -0.01 0.04 0.02 0.00 0.01 0.01 0.11 -0.16 -0.01 35 8 0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.08 -0.14 0.09 36 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.05 0.03 37 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.05 38 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 39 8 0.01 0.01 0.00 0.01 0.00 0.01 0.02 0.02 0.01 40 1 0.00 0.04 0.02 -0.01 0.00 0.00 0.05 -0.04 0.03 41 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.06 0.03 0.05 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 43 6 -0.01 0.21 0.03 0.00 -0.01 0.00 -0.02 0.01 -0.02 44 6 0.01 -0.20 -0.03 0.00 0.01 0.00 0.01 -0.04 -0.03 45 6 0.01 -0.19 -0.02 0.00 0.01 0.00 -0.01 -0.04 0.00 46 1 -0.03 0.48 0.07 0.01 -0.01 0.00 -0.03 0.02 -0.02 47 6 0.00 0.21 0.03 0.00 -0.01 0.00 0.02 0.01 0.00 48 1 0.03 -0.45 -0.05 0.00 0.02 0.01 0.02 -0.07 -0.05 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 50 1 0.01 -0.41 -0.05 0.00 0.02 0.00 -0.02 -0.08 0.01 51 1 -0.01 0.44 0.06 0.00 -0.01 0.00 0.04 0.02 0.00 52 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.06 0.03 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 54 6 0.00 0.00 0.00 -0.10 0.19 0.04 -0.01 0.01 -0.02 55 6 0.00 -0.01 -0.01 0.09 -0.17 -0.03 0.00 0.03 -0.01 56 6 0.00 -0.01 0.00 0.09 -0.16 -0.03 -0.02 0.03 0.00 57 1 -0.01 0.00 0.00 -0.22 0.42 0.09 -0.02 0.03 -0.02 58 6 0.00 0.00 0.00 -0.09 0.19 0.04 0.01 0.02 0.01 59 1 0.01 -0.02 -0.01 0.21 -0.41 -0.06 -0.02 0.10 -0.02 60 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 61 1 0.01 -0.02 0.00 0.20 -0.37 -0.07 -0.05 0.06 0.02 62 1 0.00 0.01 0.00 -0.20 0.38 0.07 0.00 0.05 0.01 63 1 -0.01 0.01 0.01 0.03 -0.05 -0.01 0.06 -0.06 0.00 40 41 42 A A A Frequencies -- 444.9887 460.8347 485.6183 Red. masses -- 3.0867 4.7041 3.4375 Frc consts -- 0.3601 0.5886 0.4776 IR Inten -- 0.6365 23.2855 22.8965 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 0.01 0.00 0.06 0.01 0.00 -0.01 2 8 0.04 -0.06 0.10 -0.01 -0.02 0.11 0.00 -0.01 -0.03 3 6 -0.01 0.05 0.04 -0.01 0.04 0.02 0.00 0.00 -0.02 4 8 -0.06 0.02 -0.09 -0.08 0.02 -0.11 0.01 0.00 0.01 5 6 0.08 0.00 0.05 -0.08 0.00 -0.07 0.02 0.00 0.01 6 8 0.12 0.05 -0.01 -0.10 -0.03 -0.04 0.02 0.00 0.01 7 6 -0.01 -0.08 0.01 0.07 0.01 -0.10 -0.01 0.00 0.02 8 8 -0.01 0.02 -0.06 0.06 0.02 0.02 -0.01 -0.01 0.00 9 6 -0.09 -0.05 -0.02 0.10 0.03 -0.07 -0.02 0.00 0.01 10 8 -0.09 0.03 0.02 0.07 0.15 0.01 -0.01 -0.04 -0.02 11 6 0.04 0.06 -0.05 0.04 0.05 -0.08 0.00 -0.01 0.03 12 6 0.06 -0.02 -0.03 0.03 -0.01 0.01 -0.01 0.02 0.00 13 6 -0.07 -0.07 -0.02 -0.10 -0.05 -0.03 0.01 0.01 0.02 14 6 0.06 0.08 -0.07 -0.03 -0.05 0.04 0.00 0.01 0.00 15 6 -0.05 0.03 0.08 0.02 -0.01 -0.05 0.00 0.00 0.01 16 6 -0.01 -0.07 0.03 0.00 0.04 -0.03 0.00 0.00 0.00 17 1 0.04 -0.15 -0.17 0.08 0.02 0.07 0.01 0.01 0.00 18 1 0.06 0.16 -0.14 -0.04 -0.02 0.08 0.02 -0.02 0.00 19 1 0.13 0.04 0.02 -0.07 0.05 -0.13 0.01 -0.01 0.03 20 1 -0.06 -0.10 0.04 0.09 0.01 -0.15 -0.02 0.00 0.03 21 1 -0.13 -0.10 -0.11 0.07 0.00 -0.07 -0.01 0.00 0.02 22 1 -0.13 0.02 0.00 0.07 -0.01 -0.09 0.00 0.01 0.01 23 1 0.15 0.11 0.18 0.15 0.09 0.13 -0.01 -0.02 0.00 24 1 0.12 0.16 -0.13 0.16 0.13 -0.10 0.00 -0.03 0.04 25 1 0.06 0.14 -0.23 0.06 0.11 -0.31 0.00 -0.02 0.05 26 1 0.14 -0.08 -0.10 0.11 -0.05 -0.01 -0.01 0.01 -0.02 27 1 0.05 0.10 0.09 0.03 0.11 0.14 -0.01 0.00 -0.02 28 1 0.16 -0.01 -0.06 0.15 -0.07 -0.04 -0.03 0.05 0.01 29 1 -0.08 -0.12 0.06 0.05 0.10 -0.04 0.00 -0.01 0.01 30 1 -0.09 0.20 0.23 0.04 -0.12 -0.16 0.00 0.01 0.02 31 1 -0.10 -0.10 0.14 0.05 0.06 -0.10 0.00 0.00 0.01 32 1 -0.14 -0.07 0.09 0.12 0.03 -0.09 -0.02 -0.01 0.01 33 1 -0.16 -0.11 0.13 0.08 0.08 -0.10 -0.01 0.00 0.01 34 1 0.16 -0.27 0.01 -0.12 0.18 -0.03 0.02 -0.02 0.01 35 8 0.03 0.03 -0.02 0.05 -0.08 0.11 -0.04 0.03 -0.02 36 6 0.00 0.01 0.00 0.04 -0.06 0.10 0.04 0.01 0.18 37 6 0.00 -0.01 -0.01 0.04 -0.02 0.11 0.02 0.01 0.21 38 6 0.01 0.05 0.06 -0.08 -0.03 0.11 0.01 0.01 -0.04 39 8 -0.07 -0.05 0.02 -0.05 -0.08 0.12 0.04 -0.03 -0.02 40 1 0.00 0.00 -0.01 0.12 -0.03 0.12 0.29 -0.15 0.11 41 1 -0.01 -0.02 -0.01 0.14 -0.02 0.12 0.12 0.29 0.34 42 6 0.00 -0.02 0.00 -0.02 0.01 -0.05 -0.03 -0.15 -0.08 43 6 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.04 0.01 -0.08 44 6 0.00 0.01 0.01 0.00 0.01 -0.06 0.00 0.04 -0.07 45 6 0.00 0.01 0.00 -0.03 0.00 0.01 -0.03 0.08 0.01 46 1 0.00 0.02 0.01 -0.07 -0.03 -0.06 -0.08 0.12 -0.07 47 6 0.00 0.01 0.00 0.02 0.00 -0.01 0.04 0.06 0.01 48 1 0.00 0.03 0.01 0.03 0.03 -0.09 0.05 0.23 -0.12 49 6 0.00 -0.02 0.00 0.00 0.00 0.02 0.03 -0.10 0.01 50 1 0.00 0.04 0.00 -0.05 -0.01 0.04 -0.08 0.24 0.09 51 1 -0.01 0.02 0.00 0.06 -0.01 0.00 0.07 0.22 0.04 52 1 0.00 -0.04 -0.01 0.01 0.00 0.04 0.04 -0.19 0.03 53 6 0.00 0.01 0.00 0.02 -0.07 -0.06 -0.08 0.13 -0.05 54 6 0.00 -0.01 0.00 -0.03 0.01 -0.05 -0.03 -0.01 -0.07 55 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 -0.09 56 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 -0.07 0.00 57 1 0.01 -0.02 0.00 -0.07 0.04 -0.05 -0.03 -0.12 -0.11 58 6 0.00 -0.01 0.00 0.01 0.04 0.01 0.05 -0.03 -0.01 59 1 0.00 0.00 0.00 -0.01 0.12 -0.06 0.10 -0.11 -0.13 60 6 -0.01 0.01 0.00 0.04 -0.05 0.01 -0.04 0.07 0.05 61 1 0.00 0.00 0.00 -0.10 0.06 0.04 0.02 -0.22 0.01 62 1 0.01 -0.02 0.00 0.00 0.11 0.03 0.17 -0.12 -0.01 63 1 -0.01 0.01 0.00 0.07 -0.09 0.02 -0.06 0.11 0.08 43 44 45 A A A Frequencies -- 492.7753 505.7822 523.6112 Red. masses -- 3.4906 3.7340 3.6610 Frc consts -- 0.4994 0.5628 0.5914 IR Inten -- 31.5310 17.7877 28.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.02 0.03 0.01 0.02 -0.02 0.00 0.00 2 8 -0.05 -0.06 -0.07 -0.06 -0.03 -0.02 0.00 0.02 0.01 3 6 0.01 0.05 -0.06 0.02 0.02 -0.06 0.00 -0.01 0.00 4 8 -0.04 0.05 -0.03 -0.05 0.02 -0.08 0.01 -0.01 0.02 5 6 0.03 -0.01 0.04 -0.02 -0.06 0.02 -0.03 0.05 0.01 6 8 0.04 0.03 0.04 0.01 0.06 0.03 -0.03 0.12 0.14 7 6 -0.06 -0.03 0.05 -0.04 -0.02 0.02 -0.02 -0.03 0.00 8 8 -0.08 -0.03 -0.03 -0.05 -0.05 -0.07 -0.05 0.19 0.03 9 6 0.02 -0.01 0.01 0.11 0.04 -0.02 0.01 -0.02 -0.04 10 8 0.04 -0.07 -0.04 0.11 0.03 -0.06 -0.01 0.01 -0.03 11 6 0.05 -0.04 0.06 0.04 -0.03 0.03 -0.01 0.00 -0.01 12 6 -0.04 0.11 0.06 -0.05 0.10 0.06 0.01 -0.02 -0.01 13 6 -0.08 0.02 0.08 -0.09 0.02 0.06 0.02 0.00 -0.01 14 6 -0.01 0.01 -0.06 -0.03 0.02 -0.10 0.08 -0.13 -0.07 15 6 0.00 -0.04 0.01 0.01 -0.06 0.00 -0.09 -0.19 -0.11 16 6 -0.01 0.00 0.03 -0.02 0.02 0.02 0.21 -0.06 0.01 17 1 0.13 0.07 0.02 0.10 0.12 0.10 -0.02 0.00 0.00 18 1 0.10 -0.06 0.02 0.01 -0.11 0.09 -0.03 0.00 0.00 19 1 0.01 -0.03 0.05 -0.08 -0.07 0.00 -0.12 0.07 -0.07 20 1 -0.10 -0.05 0.08 -0.07 -0.03 0.06 -0.11 -0.09 -0.03 21 1 0.06 0.02 -0.02 0.13 0.06 -0.02 0.00 -0.05 -0.12 22 1 0.05 0.07 0.03 0.16 0.10 0.00 -0.02 0.05 -0.03 23 1 0.11 -0.08 0.03 0.12 -0.06 0.03 -0.03 0.01 -0.01 24 1 0.15 -0.09 0.21 0.17 -0.06 0.17 -0.03 0.01 -0.03 25 1 0.07 -0.07 -0.10 0.06 -0.05 -0.17 -0.01 0.00 0.03 26 1 0.02 0.05 -0.06 0.00 0.06 -0.02 -0.01 -0.01 0.02 27 1 -0.04 0.20 0.08 -0.05 0.17 0.09 0.01 -0.04 -0.02 28 1 -0.02 0.22 0.07 -0.03 0.16 0.07 0.00 -0.04 -0.01 29 1 -0.02 -0.17 -0.01 0.00 -0.26 -0.04 -0.20 -0.08 -0.04 30 1 0.01 0.01 0.09 0.04 0.00 0.11 -0.20 -0.03 -0.04 31 1 0.00 -0.05 0.07 0.02 -0.06 0.10 -0.23 -0.42 -0.25 32 1 -0.11 0.07 0.09 -0.14 0.10 0.10 0.16 0.10 0.08 33 1 0.04 -0.04 0.08 0.06 -0.02 0.07 0.48 -0.14 0.05 34 1 0.05 -0.04 0.06 0.04 0.00 0.07 0.16 0.05 0.07 35 8 0.01 0.00 0.02 0.02 -0.07 0.06 -0.02 0.00 -0.01 36 6 0.04 0.01 0.12 -0.05 -0.04 -0.12 0.00 0.00 0.01 37 6 0.06 -0.04 0.07 -0.08 0.05 -0.06 0.00 -0.01 0.00 38 6 0.04 0.02 -0.05 0.00 -0.07 0.04 -0.01 0.01 0.02 39 8 0.05 0.00 -0.06 0.01 0.03 0.06 0.00 0.00 0.02 40 1 0.05 0.18 0.20 -0.09 -0.15 -0.18 0.00 -0.01 0.00 41 1 0.18 -0.18 0.01 -0.18 0.13 -0.03 0.00 0.00 0.01 42 6 -0.01 0.15 -0.02 0.00 -0.13 0.02 0.00 -0.01 0.00 43 6 -0.03 0.00 -0.03 0.02 0.00 0.02 0.00 0.00 0.00 44 6 -0.01 0.00 -0.05 0.02 -0.01 0.05 0.00 0.00 0.00 45 6 -0.02 -0.07 0.01 0.02 0.06 -0.02 0.00 0.01 0.00 46 1 -0.06 -0.14 -0.06 0.06 0.11 0.05 0.00 0.00 0.00 47 6 0.01 -0.06 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 48 1 0.00 -0.14 -0.07 0.01 0.11 0.06 0.00 0.00 0.00 49 6 -0.02 0.09 0.04 0.03 -0.07 -0.04 0.00 0.00 0.00 50 1 -0.03 -0.21 0.01 0.03 0.19 -0.01 0.00 0.02 0.00 51 1 0.05 -0.22 -0.02 -0.05 0.18 0.02 0.00 0.01 0.00 52 1 -0.02 0.15 0.06 0.03 -0.11 -0.05 0.00 0.01 0.00 53 6 0.05 -0.08 -0.06 -0.04 0.05 0.05 0.00 -0.01 0.00 54 6 -0.03 0.00 -0.03 0.02 0.00 0.03 0.00 0.00 0.00 55 6 -0.01 0.01 -0.05 0.01 0.00 0.06 0.00 0.00 0.00 56 6 -0.04 0.03 0.02 0.04 -0.01 -0.03 0.00 0.00 0.00 57 1 -0.10 0.07 -0.03 0.09 -0.03 0.03 0.00 0.00 0.00 58 6 -0.02 0.04 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 59 1 -0.03 0.11 -0.06 0.03 -0.07 0.06 0.00 0.01 0.00 60 6 0.02 -0.07 0.01 0.01 0.06 -0.02 0.00 0.00 0.00 61 1 -0.10 0.10 0.05 0.08 -0.06 -0.05 -0.01 0.01 0.00 62 1 -0.03 0.15 0.04 0.01 -0.12 -0.03 0.00 0.01 0.00 63 1 0.04 -0.11 0.02 -0.01 0.09 -0.02 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 538.9320 548.6668 554.4456 Red. masses -- 3.5051 5.4969 4.7651 Frc consts -- 0.5998 0.9750 0.8631 IR Inten -- 57.6049 47.0680 121.2821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.05 0.03 0.04 0.00 0.06 0.02 2 8 0.01 0.01 0.05 -0.02 0.06 0.08 0.01 0.04 0.10 3 6 0.01 0.02 0.02 0.02 0.00 0.00 0.02 0.04 0.01 4 8 -0.03 0.01 0.06 -0.03 -0.04 0.13 -0.06 0.00 0.18 5 6 0.00 -0.03 -0.01 0.01 -0.07 0.02 0.03 -0.04 0.00 6 8 -0.01 0.01 0.02 0.02 0.02 0.04 0.01 0.00 0.04 7 6 -0.01 -0.01 0.00 -0.02 -0.06 0.03 -0.03 -0.02 0.03 8 8 -0.02 -0.01 -0.01 -0.06 -0.04 -0.05 -0.06 -0.03 -0.01 9 6 0.03 0.01 0.01 0.12 0.02 -0.02 0.05 0.01 0.01 10 8 0.04 0.01 0.05 0.12 0.03 -0.01 0.08 -0.05 0.05 11 6 -0.03 0.02 -0.07 -0.05 0.03 -0.11 -0.06 0.04 -0.15 12 6 0.03 -0.03 -0.01 0.03 -0.07 -0.02 0.05 -0.07 -0.02 13 6 -0.03 -0.02 -0.04 -0.02 -0.02 -0.07 -0.05 -0.02 -0.08 14 6 -0.02 -0.01 -0.02 -0.04 0.02 -0.07 -0.04 0.00 -0.03 15 6 0.00 -0.03 -0.01 0.01 -0.04 -0.01 0.01 -0.04 -0.01 16 6 -0.02 0.02 0.01 -0.06 0.03 0.02 -0.05 0.03 0.01 17 1 0.01 0.00 -0.02 -0.04 0.03 0.04 0.02 0.01 -0.03 18 1 0.00 0.07 -0.01 -0.12 0.03 0.05 -0.03 0.12 -0.01 19 1 -0.05 -0.04 -0.02 -0.02 -0.06 -0.01 -0.02 -0.06 0.01 20 1 -0.03 -0.01 0.02 -0.09 -0.09 0.07 -0.08 -0.05 0.06 21 1 0.05 0.02 -0.02 0.15 0.03 -0.10 0.11 0.04 -0.06 22 1 0.00 0.03 0.01 0.11 0.13 0.00 0.01 0.08 0.02 23 1 -0.01 0.04 -0.01 -0.07 0.06 -0.05 -0.07 0.08 -0.06 24 1 -0.03 0.05 -0.12 -0.10 0.07 -0.19 -0.11 0.09 -0.26 25 1 -0.03 0.05 -0.08 -0.06 0.06 -0.05 -0.07 0.09 -0.11 26 1 0.06 -0.03 0.02 0.03 -0.03 0.08 0.09 -0.05 0.07 27 1 0.02 0.02 0.07 0.03 -0.06 0.07 0.04 0.00 0.14 28 1 0.10 -0.11 -0.05 0.11 -0.20 -0.07 0.19 -0.24 -0.09 29 1 0.01 -0.07 -0.02 0.01 -0.21 -0.04 0.02 -0.12 -0.03 30 1 0.02 -0.03 0.00 0.05 -0.02 0.07 0.04 -0.05 0.01 31 1 0.02 -0.01 0.01 0.04 0.00 0.09 0.04 0.01 0.04 32 1 -0.04 0.05 0.03 -0.16 0.09 0.08 -0.11 0.07 0.05 33 1 0.03 0.00 0.02 -0.01 -0.01 0.06 0.01 0.01 0.03 34 1 -0.02 0.03 0.02 0.00 0.00 0.05 -0.03 0.04 0.05 35 8 0.02 -0.05 -0.01 -0.01 0.05 -0.03 0.01 0.03 0.02 36 6 0.01 -0.12 0.00 0.18 0.10 -0.04 -0.13 0.03 0.06 37 6 0.00 -0.11 0.02 0.19 0.05 -0.06 -0.14 0.04 0.06 38 6 0.02 -0.03 -0.02 0.01 -0.03 -0.02 0.06 0.00 -0.11 39 8 -0.01 0.05 -0.05 0.00 0.03 0.00 0.04 0.00 -0.14 40 1 0.10 -0.18 -0.03 0.19 0.04 -0.07 -0.18 0.15 0.11 41 1 0.07 -0.15 0.00 0.15 0.17 0.00 -0.13 -0.03 0.03 42 6 -0.04 0.16 0.02 0.13 -0.02 -0.05 -0.08 -0.07 0.02 43 6 -0.01 0.03 -0.02 0.01 -0.02 0.09 -0.01 -0.01 -0.06 44 6 0.00 0.02 0.01 -0.05 0.01 -0.08 0.03 -0.02 0.05 45 6 0.00 -0.08 -0.02 -0.03 0.01 0.09 0.01 0.04 -0.06 46 1 0.02 -0.13 -0.04 -0.12 -0.01 0.06 0.07 0.06 -0.03 47 6 0.02 -0.08 0.00 -0.08 0.02 -0.06 0.05 0.03 0.04 48 1 0.04 -0.13 -0.03 -0.13 0.00 0.01 0.08 0.07 0.00 49 6 0.03 0.11 0.01 -0.17 -0.04 0.05 0.11 -0.03 -0.04 50 1 -0.01 -0.29 -0.03 0.05 0.06 0.01 -0.05 0.12 0.01 51 1 0.02 -0.28 -0.03 0.03 0.06 -0.03 -0.03 0.11 0.04 52 1 0.02 0.16 0.02 -0.17 -0.07 0.04 0.11 -0.04 -0.04 53 6 -0.13 0.18 0.04 0.12 0.07 -0.02 0.00 -0.15 -0.02 54 6 -0.01 0.03 -0.02 0.00 -0.02 0.09 0.01 -0.02 -0.06 55 6 -0.01 0.02 0.02 -0.04 0.00 -0.08 0.03 -0.02 0.03 56 6 0.06 -0.08 -0.03 -0.03 -0.03 0.09 -0.02 0.07 -0.03 57 1 0.10 -0.14 -0.05 -0.10 -0.08 0.04 0.01 0.12 -0.01 58 6 0.06 -0.08 0.00 -0.07 -0.02 -0.07 0.01 0.06 0.04 59 1 0.12 -0.16 -0.03 -0.10 -0.09 -0.01 0.00 0.16 0.01 60 6 -0.03 0.14 0.02 -0.15 -0.09 0.03 0.12 -0.02 -0.02 61 1 0.16 -0.33 -0.06 0.05 0.01 0.01 -0.14 0.19 0.04 62 1 0.17 -0.32 -0.05 0.03 0.01 -0.03 -0.12 0.19 0.05 63 1 -0.06 0.19 0.03 -0.15 -0.10 0.02 0.12 -0.03 -0.02 49 50 51 A A A Frequencies -- 577.2955 633.2226 633.9161 Red. masses -- 5.0557 6.2062 5.9725 Frc consts -- 0.9927 1.4662 1.4141 IR Inten -- 4.0587 3.6654 6.7368 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 -0.03 0.07 0.01 -0.02 -0.10 -0.01 0.03 2 8 0.06 -0.06 -0.01 0.06 0.00 0.02 -0.09 -0.01 -0.03 3 6 0.00 0.07 0.05 0.01 -0.01 -0.07 -0.01 0.01 0.10 4 8 -0.04 0.11 -0.02 -0.04 -0.01 0.11 0.06 0.01 -0.17 5 6 -0.02 -0.06 -0.10 -0.03 0.06 0.03 0.05 -0.10 -0.04 6 8 -0.05 0.02 0.02 -0.01 0.00 -0.06 0.02 0.00 0.09 7 6 0.00 0.11 -0.04 -0.04 0.03 0.00 0.06 -0.05 -0.01 8 8 0.03 0.04 0.04 0.00 -0.03 0.03 0.00 0.04 -0.04 9 6 -0.13 0.00 0.08 0.00 -0.01 -0.03 0.00 0.02 0.04 10 8 -0.08 -0.07 0.14 -0.01 -0.11 -0.13 0.02 0.16 0.19 11 6 -0.01 0.00 -0.06 -0.03 0.01 -0.10 0.05 -0.02 0.14 12 6 -0.01 0.05 0.04 -0.02 0.05 0.05 0.04 -0.08 -0.07 13 6 -0.10 0.00 0.00 -0.05 0.03 -0.02 0.08 -0.04 0.03 14 6 0.01 -0.04 0.06 0.04 0.00 0.03 -0.06 -0.01 -0.04 15 6 0.00 -0.01 -0.01 0.00 0.06 0.03 -0.01 -0.09 -0.05 16 6 0.05 -0.02 -0.01 0.07 -0.04 -0.01 -0.11 0.06 0.01 17 1 0.14 -0.03 -0.10 0.14 0.06 0.03 -0.21 -0.09 -0.04 18 1 0.24 0.13 -0.09 0.00 -0.06 0.03 0.00 0.09 -0.05 19 1 -0.20 -0.17 -0.05 0.01 0.05 0.05 -0.03 -0.10 -0.09 20 1 0.06 0.15 0.00 0.01 0.06 -0.03 -0.02 -0.08 0.06 21 1 -0.11 0.06 0.27 0.01 0.03 0.07 -0.01 -0.03 -0.08 22 1 -0.15 -0.25 0.02 0.10 -0.03 -0.02 -0.14 0.03 0.03 23 1 0.08 -0.01 0.00 -0.02 0.00 -0.11 0.03 -0.01 0.17 24 1 0.07 0.01 -0.01 -0.02 0.00 -0.07 0.02 0.00 0.10 25 1 0.01 0.03 -0.21 -0.03 0.01 -0.14 0.04 -0.02 0.21 26 1 0.10 -0.01 -0.03 0.01 0.05 0.08 -0.01 -0.08 -0.11 27 1 -0.02 0.21 0.16 -0.03 0.12 0.14 0.05 -0.17 -0.20 28 1 0.10 0.05 0.00 0.05 -0.01 0.01 -0.07 0.02 -0.02 29 1 -0.01 0.12 0.02 -0.01 0.12 0.05 0.02 -0.19 -0.08 30 1 -0.02 -0.05 -0.08 -0.03 0.08 0.03 0.04 -0.13 -0.04 31 1 -0.03 -0.04 -0.10 -0.03 0.01 -0.01 0.04 -0.02 0.01 32 1 0.14 -0.03 -0.05 0.11 -0.08 -0.04 -0.17 0.12 0.06 33 1 0.08 0.01 -0.05 0.02 -0.02 -0.02 -0.02 0.04 0.03 34 1 -0.04 0.07 -0.02 0.07 -0.06 -0.03 -0.11 0.09 0.05 35 8 0.03 -0.14 0.14 -0.01 -0.02 0.01 0.02 0.04 -0.01 36 6 0.05 0.03 -0.06 -0.02 -0.01 -0.01 -0.01 0.02 0.00 37 6 0.04 0.08 -0.03 0.02 0.00 -0.03 -0.01 0.01 0.00 38 6 0.08 -0.14 -0.12 -0.03 0.01 0.05 0.04 -0.03 -0.08 39 8 0.01 0.03 -0.17 0.00 -0.01 0.07 0.00 0.01 -0.11 40 1 0.01 0.03 -0.06 -0.07 -0.02 -0.01 -0.04 0.06 0.01 41 1 -0.01 0.09 -0.04 0.05 0.01 -0.03 0.00 -0.01 -0.01 42 6 0.06 -0.05 -0.02 0.00 0.01 -0.09 -0.03 0.00 -0.06 43 6 0.01 -0.02 0.04 0.12 0.03 -0.15 0.08 0.02 -0.14 44 6 -0.01 -0.02 -0.02 -0.19 0.00 -0.09 -0.14 0.00 -0.05 45 6 0.00 0.02 0.03 0.22 -0.01 0.12 0.16 0.00 0.07 46 1 -0.03 0.05 0.04 0.00 0.04 -0.18 0.01 0.02 -0.16 47 6 -0.02 0.03 -0.02 -0.13 -0.03 0.19 -0.09 -0.02 0.16 48 1 -0.05 0.05 0.03 -0.13 0.02 -0.16 -0.07 0.00 -0.13 49 6 -0.06 -0.04 0.01 0.00 -0.01 0.10 0.04 -0.01 0.06 50 1 0.03 0.12 0.01 0.17 -0.02 0.18 0.09 -0.01 0.14 51 1 0.00 0.13 0.00 0.00 -0.02 0.22 -0.02 -0.02 0.18 52 1 -0.06 -0.03 0.01 -0.08 0.03 -0.18 -0.03 -0.01 -0.14 53 6 0.04 0.04 0.00 -0.01 -0.01 0.07 0.01 -0.01 0.02 54 6 0.01 0.00 0.04 -0.09 -0.06 0.10 -0.02 -0.03 0.05 55 6 -0.01 0.01 -0.01 0.12 0.05 0.10 0.05 0.01 0.03 56 6 0.00 -0.01 0.03 -0.13 -0.06 -0.11 -0.05 -0.01 -0.03 57 1 -0.02 -0.03 0.03 0.00 -0.03 0.13 -0.01 -0.01 0.06 58 6 -0.02 -0.01 -0.03 0.09 0.06 -0.12 0.03 0.03 -0.05 59 1 -0.04 -0.03 0.01 0.08 0.02 0.13 0.02 0.01 0.05 60 6 -0.05 -0.02 0.00 0.00 0.02 -0.07 0.00 -0.01 -0.03 61 1 0.04 0.00 -0.01 -0.08 -0.04 -0.15 -0.04 0.03 -0.05 62 1 0.02 -0.02 -0.02 0.02 0.00 -0.16 -0.01 0.05 -0.06 63 1 -0.05 -0.02 0.00 0.04 0.01 0.13 0.01 -0.01 0.05 52 53 54 A A A Frequencies -- 637.5249 656.1746 676.6004 Red. masses -- 6.4013 5.6419 4.6234 Frc consts -- 1.5329 1.4313 1.2470 IR Inten -- 0.4895 0.1217 0.7231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.04 -0.18 -0.01 2 8 -0.02 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 -0.15 0.05 4 8 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.03 -0.14 -0.02 5 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.06 0.00 0.01 6 8 0.00 0.00 0.01 0.01 0.00 0.01 0.03 -0.02 0.07 7 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.09 -0.01 -0.01 8 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.06 0.06 -0.05 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.03 10 8 0.00 0.02 0.03 0.00 0.00 0.01 -0.03 0.07 0.06 11 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.04 0.02 -0.16 12 6 0.01 -0.02 -0.01 0.01 -0.03 -0.02 -0.10 0.20 0.15 13 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.11 -0.02 14 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.01 15 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.05 16 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.12 0.06 0.01 17 1 -0.03 -0.01 -0.01 0.00 0.01 0.00 -0.11 -0.21 -0.02 18 1 0.00 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.12 -0.04 19 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.07 0.02 -0.01 20 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.05 -0.03 0.02 21 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.06 -0.05 -0.06 22 1 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.10 0.01 0.02 23 1 0.00 0.00 0.03 0.00 0.00 0.04 -0.05 -0.04 -0.34 24 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.03 -0.07 0.01 25 1 0.01 0.00 0.04 0.01 0.00 0.05 -0.03 -0.05 -0.24 26 1 0.00 -0.02 -0.02 0.01 -0.03 -0.03 -0.16 0.26 0.24 27 1 0.01 -0.03 -0.03 0.02 -0.03 -0.03 -0.11 0.17 0.16 28 1 -0.01 0.00 -0.01 0.01 -0.02 -0.02 -0.12 0.16 0.15 29 1 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.13 -0.07 30 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.14 -0.07 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 32 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.13 0.09 0.03 33 1 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.08 0.06 0.01 34 1 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.14 0.10 0.03 35 8 0.00 0.00 0.00 -0.01 0.04 0.01 -0.02 0.05 -0.04 36 6 0.01 0.00 0.06 -0.12 -0.07 0.13 -0.01 0.01 0.02 37 6 0.02 -0.02 0.06 0.11 0.08 -0.11 0.01 -0.01 0.00 38 6 0.01 0.00 -0.01 0.00 0.00 -0.03 0.03 0.02 0.00 39 8 0.01 0.00 -0.02 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 40 1 0.04 0.00 0.06 -0.29 -0.01 0.14 -0.01 -0.01 0.01 41 1 0.05 0.00 0.07 0.24 0.20 -0.04 0.01 0.03 0.01 42 6 0.02 0.00 0.06 0.19 0.01 -0.03 0.01 0.00 0.00 43 6 -0.09 -0.02 0.12 0.09 -0.03 0.17 0.00 0.00 0.01 44 6 0.15 0.00 0.05 0.01 0.00 -0.09 0.00 0.00 0.00 45 6 -0.17 0.00 -0.08 0.05 0.00 0.13 0.00 0.00 0.00 46 1 -0.01 -0.03 0.14 -0.04 -0.01 0.15 0.00 -0.02 0.00 47 6 0.10 0.02 -0.16 -0.04 0.03 -0.14 0.00 0.00 -0.01 48 1 0.09 -0.01 0.11 -0.15 0.00 0.07 0.00 -0.02 0.00 49 6 -0.02 0.01 -0.06 -0.19 -0.03 0.04 -0.01 0.00 0.00 50 1 -0.12 0.00 -0.13 0.22 0.08 -0.04 0.01 -0.02 -0.01 51 1 0.02 0.01 -0.18 0.11 0.08 -0.09 0.01 -0.02 -0.01 52 1 0.05 -0.02 0.15 -0.19 -0.02 0.04 -0.01 -0.02 0.00 53 6 0.03 0.00 0.11 -0.19 -0.09 0.01 -0.01 0.00 0.00 54 6 -0.14 -0.12 0.19 -0.08 0.01 -0.18 -0.01 0.00 -0.01 55 6 0.21 0.09 0.12 -0.01 0.00 0.10 0.00 0.00 0.01 56 6 -0.23 -0.09 -0.16 -0.05 -0.01 -0.15 -0.01 0.00 -0.01 57 1 -0.03 -0.07 0.24 0.05 0.05 -0.13 0.00 0.00 -0.01 58 6 0.15 0.12 -0.24 0.04 -0.02 0.13 0.00 0.00 0.01 59 1 0.12 0.02 0.21 0.15 0.09 -0.05 0.02 -0.01 0.00 60 6 -0.03 0.01 -0.11 0.17 0.12 -0.01 0.02 0.00 0.00 61 1 -0.15 -0.03 -0.25 -0.19 -0.16 0.00 -0.02 0.00 0.00 62 1 0.05 0.07 -0.28 -0.08 -0.13 0.07 -0.01 0.00 0.01 63 1 0.04 -0.03 0.25 0.18 0.11 0.00 0.02 -0.01 0.00 55 56 57 A A A Frequencies -- 686.0939 705.1806 711.4357 Red. masses -- 5.2534 1.9806 1.7688 Frc consts -- 1.4570 0.5803 0.5275 IR Inten -- 11.8492 27.3735 132.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.04 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 4 8 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 5 6 -0.14 -0.17 -0.13 -0.01 0.03 0.01 0.00 -0.02 0.00 6 8 -0.04 0.04 -0.07 -0.01 0.00 -0.03 0.01 0.00 0.01 7 6 -0.11 -0.08 0.04 -0.01 -0.02 0.01 0.01 0.02 0.00 8 8 -0.11 -0.09 0.05 -0.01 -0.01 0.01 0.02 0.01 -0.01 9 6 0.03 0.03 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.07 0.12 0.15 0.01 0.02 0.01 -0.01 -0.02 -0.01 11 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.05 0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 13 6 0.04 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.09 0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.14 0.07 0.00 0.01 0.01 0.00 -0.01 -0.01 16 6 0.20 -0.10 -0.03 0.02 -0.01 0.00 -0.01 0.01 0.00 17 1 0.02 -0.03 0.07 -0.02 -0.02 -0.01 0.03 0.02 0.01 18 1 -0.03 -0.19 0.05 0.00 0.01 -0.01 0.00 -0.02 0.01 19 1 -0.26 -0.21 -0.14 0.00 0.04 0.01 -0.01 -0.03 0.00 20 1 -0.14 -0.09 0.08 -0.02 -0.03 -0.02 0.02 0.03 0.02 21 1 0.06 0.04 -0.02 0.01 -0.03 -0.07 -0.01 0.01 0.04 22 1 -0.06 0.08 0.05 -0.02 0.06 0.02 0.01 -0.03 0.00 23 1 -0.02 -0.01 -0.11 0.00 0.00 -0.01 0.00 0.00 0.01 24 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.04 0.07 0.06 -0.01 0.01 0.01 0.01 -0.01 -0.01 27 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 0.05 0.04 -0.01 0.01 0.01 0.01 -0.01 -0.01 29 1 -0.05 0.13 0.10 0.00 0.02 0.01 0.00 -0.01 -0.01 30 1 -0.01 0.29 0.19 -0.01 0.02 0.01 0.00 -0.01 -0.01 31 1 -0.06 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.15 -0.11 -0.01 0.03 -0.01 -0.01 -0.01 0.01 0.00 33 1 0.14 -0.12 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 34 1 0.31 -0.21 -0.04 0.02 -0.01 -0.01 -0.01 0.01 0.00 35 8 0.04 0.13 -0.06 -0.01 -0.02 0.00 0.01 0.01 0.00 36 6 -0.02 0.02 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 37 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 38 6 -0.12 -0.10 -0.09 0.01 0.01 0.00 -0.01 -0.01 0.00 39 8 0.01 0.03 0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 40 1 0.00 0.00 0.02 -0.01 0.04 0.02 0.01 -0.01 -0.01 41 1 0.00 0.07 0.05 0.03 -0.04 -0.02 0.01 0.04 0.01 42 6 -0.01 0.00 0.00 -0.01 0.11 0.02 0.00 0.03 0.00 43 6 -0.01 0.01 0.00 0.00 -0.08 -0.02 0.00 -0.01 0.00 44 6 0.00 0.01 0.01 0.00 -0.09 -0.01 0.00 -0.01 0.00 45 6 0.00 -0.01 -0.01 -0.01 0.14 0.02 0.00 0.03 0.00 46 1 0.01 0.02 0.00 0.03 -0.50 -0.08 0.01 -0.14 -0.02 47 6 0.00 -0.01 0.00 0.00 0.14 0.02 0.00 0.03 0.01 48 1 0.01 0.02 0.01 0.03 -0.50 -0.05 0.01 -0.13 -0.01 49 6 0.01 0.02 0.00 0.01 -0.08 -0.01 0.00 -0.01 0.00 50 1 -0.01 -0.02 0.00 -0.01 -0.12 -0.01 0.00 -0.07 -0.01 51 1 -0.01 -0.03 0.00 0.00 -0.12 -0.01 0.00 -0.07 -0.01 52 1 0.01 0.04 0.00 0.03 -0.56 -0.07 0.01 -0.15 -0.02 53 6 -0.02 0.00 0.00 0.01 -0.02 0.00 -0.05 0.08 0.02 54 6 0.00 -0.02 -0.02 -0.01 0.02 0.01 0.03 -0.07 -0.02 55 6 0.01 -0.02 0.00 -0.01 0.02 0.01 0.03 -0.06 -0.01 56 6 -0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.06 0.12 0.02 57 1 0.01 -0.02 -0.02 -0.04 0.07 0.02 0.23 -0.42 -0.09 58 6 -0.01 0.02 0.01 0.01 -0.03 -0.01 -0.06 0.12 0.03 59 1 0.03 -0.03 -0.01 -0.04 0.08 0.01 0.23 -0.45 -0.06 60 6 0.02 -0.01 0.00 -0.01 0.02 0.00 0.04 -0.06 -0.01 61 1 -0.04 0.02 0.01 0.01 -0.01 0.00 0.05 -0.12 -0.02 62 1 -0.03 0.03 0.01 0.00 -0.01 0.00 0.07 -0.14 -0.02 63 1 0.03 -0.03 0.00 -0.05 0.09 0.02 0.26 -0.48 -0.09 58 59 60 A A A Frequencies -- 716.5141 747.3401 769.4257 Red. masses -- 4.1342 3.4570 1.6805 Frc consts -- 1.2505 1.1376 0.5862 IR Inten -- 45.1042 4.5623 9.6853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.02 -0.05 -0.03 0.01 0.03 0.01 2 8 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.02 0.00 0.00 3 6 0.10 -0.04 0.09 -0.08 0.01 -0.09 0.02 0.00 0.01 4 8 0.01 -0.11 -0.06 -0.02 0.09 0.03 0.01 -0.01 -0.01 5 6 0.01 0.21 0.06 -0.08 0.08 0.10 -0.01 0.02 0.02 6 8 -0.04 0.01 -0.12 -0.08 0.03 -0.10 -0.02 0.02 -0.03 7 6 -0.07 -0.08 0.02 0.12 -0.15 0.17 0.01 -0.02 0.03 8 8 -0.10 -0.07 0.08 0.12 0.05 -0.03 0.02 0.00 0.01 9 6 0.02 -0.05 -0.03 0.01 -0.04 0.09 0.00 -0.01 0.01 10 8 0.04 0.10 0.04 -0.03 -0.01 0.03 -0.01 0.00 -0.01 11 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 12 6 -0.02 0.03 0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 14 6 0.01 -0.02 0.03 0.00 0.03 -0.05 0.00 0.00 0.00 15 6 -0.01 0.04 0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.01 16 6 0.06 -0.04 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 17 1 -0.20 -0.14 -0.10 0.13 0.09 0.08 -0.01 0.00 -0.02 18 1 0.07 0.21 -0.09 -0.11 -0.22 0.08 0.03 0.05 -0.01 19 1 0.10 0.26 0.04 -0.11 0.04 0.14 -0.04 -0.01 0.04 20 1 -0.10 -0.15 -0.16 0.09 -0.21 0.01 0.02 -0.02 -0.01 21 1 0.04 -0.10 -0.29 -0.03 -0.19 -0.43 -0.01 -0.03 -0.06 22 1 -0.07 0.21 0.02 -0.17 0.48 0.22 -0.02 0.07 0.03 23 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 24 1 0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 25 1 0.00 -0.01 -0.05 0.01 0.00 0.05 0.00 0.00 -0.02 26 1 -0.07 0.06 0.06 0.04 -0.03 -0.03 0.00 0.00 0.00 27 1 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.01 28 1 -0.06 0.03 0.04 0.04 -0.02 -0.03 0.00 0.00 0.00 29 1 0.00 0.12 0.05 0.00 -0.08 -0.04 0.00 0.00 0.00 30 1 -0.03 0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 31 1 -0.01 0.04 -0.01 0.00 -0.03 0.01 0.00 -0.02 -0.01 32 1 0.10 -0.05 -0.02 -0.03 0.03 -0.01 0.01 0.00 -0.01 33 1 0.07 -0.03 -0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.01 34 1 0.04 -0.01 -0.01 -0.05 0.04 -0.01 -0.02 0.01 -0.01 35 8 -0.05 -0.11 0.04 0.01 -0.06 0.05 0.00 0.00 0.00 36 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.00 37 6 -0.01 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.03 0.00 38 6 0.16 0.09 0.02 -0.10 0.00 -0.05 0.03 -0.03 0.00 39 8 0.02 0.00 -0.13 0.06 0.02 -0.04 0.00 0.00 0.00 40 1 -0.03 0.03 0.01 -0.02 0.01 0.00 0.08 -0.17 -0.09 41 1 0.00 -0.07 -0.05 0.00 -0.06 -0.04 -0.06 0.21 0.11 42 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.01 -0.10 -0.01 43 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.07 0.02 44 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.07 -0.01 45 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 46 1 -0.02 0.17 0.03 -0.01 0.08 0.01 0.01 -0.13 -0.01 47 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 48 1 -0.02 0.16 0.01 0.00 0.06 0.00 0.01 -0.11 -0.02 49 6 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.08 0.01 50 1 0.02 0.13 0.02 0.00 0.10 0.01 0.05 -0.40 -0.06 51 1 0.01 0.12 0.01 0.00 0.08 0.01 0.04 -0.39 -0.06 52 1 -0.03 0.20 0.03 -0.01 0.10 0.01 0.00 -0.31 -0.04 53 6 -0.02 0.03 0.01 0.01 0.00 0.00 -0.05 0.08 0.02 54 6 0.01 -0.02 0.00 0.00 0.01 0.01 0.03 -0.05 -0.01 55 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.06 -0.01 56 6 -0.02 0.04 0.01 0.00 0.00 0.01 0.00 0.00 0.00 57 1 0.10 -0.17 -0.03 0.02 -0.03 0.00 -0.05 0.09 0.02 58 6 -0.02 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 59 1 0.09 -0.18 -0.03 0.01 -0.03 -0.01 -0.05 0.09 0.02 60 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.06 -0.01 61 1 0.05 -0.08 -0.02 0.04 -0.04 -0.01 -0.17 0.32 0.06 62 1 0.05 -0.09 -0.02 0.04 -0.04 -0.01 -0.17 0.31 0.06 63 1 0.10 -0.20 -0.04 0.02 -0.05 -0.01 -0.13 0.26 0.05 61 62 63 A A A Frequencies -- 789.5804 800.9764 827.6837 Red. masses -- 1.9508 4.6128 7.2109 Frc consts -- 0.7166 1.7436 2.9105 IR Inten -- 99.4054 24.1705 8.8129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.13 0.19 0.05 -0.13 -0.20 0.03 2 8 -0.01 0.00 0.00 -0.08 0.02 0.00 -0.15 -0.20 0.08 3 6 0.00 0.00 0.00 0.09 0.00 0.09 0.02 0.01 0.02 4 8 0.00 0.00 0.00 0.06 -0.14 -0.03 0.24 0.28 0.01 5 6 0.00 0.00 0.00 -0.08 -0.08 0.02 0.02 0.01 -0.03 6 8 0.00 0.00 -0.01 -0.08 0.07 -0.11 0.08 0.11 -0.12 7 6 0.00 0.00 0.01 0.06 -0.05 0.10 0.00 0.03 0.01 8 8 0.00 0.00 0.00 0.10 0.02 0.02 -0.02 -0.07 0.24 9 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.04 0.00 -0.05 10 8 0.00 0.00 0.00 -0.05 -0.02 -0.07 -0.02 -0.02 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.03 0.02 -0.17 12 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.03 0.06 0.06 13 6 0.00 0.00 0.00 -0.06 -0.04 0.02 0.06 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.04 -0.02 15 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 -0.11 -0.07 16 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.06 0.05 0.00 17 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.13 -0.07 -0.31 -0.06 18 1 0.01 0.02 -0.01 0.30 0.42 -0.11 -0.13 -0.11 -0.03 19 1 -0.01 -0.01 0.00 -0.29 -0.20 0.08 -0.02 -0.02 -0.01 20 1 0.00 -0.01 0.00 0.11 -0.02 0.10 0.13 0.08 -0.05 21 1 0.00 0.00 -0.01 -0.05 -0.05 -0.06 0.03 0.01 0.05 22 1 0.00 0.01 0.01 0.04 0.14 0.09 0.08 -0.09 -0.07 23 1 0.00 0.00 0.00 0.03 0.00 0.05 -0.08 0.05 -0.17 24 1 0.00 0.00 0.00 0.02 0.02 -0.03 -0.12 0.05 -0.29 25 1 0.00 0.00 0.00 -0.01 0.02 -0.11 -0.05 0.05 -0.08 26 1 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 0.05 0.02 27 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.03 0.10 0.06 28 1 0.00 0.00 0.00 -0.05 0.04 0.03 -0.05 0.15 0.09 29 1 0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.06 -0.14 -0.06 30 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.05 -0.03 31 1 0.00 -0.01 0.00 -0.02 -0.08 -0.04 -0.06 -0.21 -0.11 32 1 0.00 0.00 0.00 0.04 0.00 -0.02 -0.15 0.05 0.04 33 1 -0.01 0.00 0.00 -0.02 0.04 -0.03 -0.14 0.04 0.04 34 1 0.00 0.00 0.00 -0.07 0.05 -0.02 0.01 -0.02 0.01 35 8 0.00 0.01 0.01 -0.01 0.13 -0.08 -0.01 0.03 -0.02 36 6 -0.01 0.02 0.00 0.01 0.04 0.03 0.02 0.02 0.00 37 6 -0.01 0.03 0.00 0.05 -0.03 -0.03 0.03 -0.01 -0.02 38 6 0.01 -0.01 -0.01 0.10 -0.18 -0.02 0.05 -0.05 0.01 39 8 0.00 0.00 0.00 -0.04 0.02 0.07 -0.02 0.00 0.02 40 1 -0.07 0.08 0.03 0.01 0.02 0.02 0.03 -0.01 -0.01 41 1 -0.05 0.08 0.02 0.06 0.14 0.05 0.03 0.07 0.02 42 6 0.01 -0.14 -0.02 -0.02 0.07 0.02 0.00 0.01 0.00 43 6 0.00 0.06 0.01 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 44 6 0.00 0.07 0.01 0.00 -0.03 0.04 0.00 -0.01 0.02 45 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.00 -0.02 46 1 0.00 -0.05 -0.01 0.01 0.03 -0.01 0.00 0.01 -0.01 47 6 0.00 -0.01 0.00 -0.01 -0.01 0.05 -0.01 -0.01 0.03 48 1 0.01 -0.07 -0.01 0.01 0.02 0.03 0.01 0.00 0.01 49 6 0.00 0.08 0.01 0.04 -0.04 -0.02 0.02 -0.01 -0.01 50 1 0.01 -0.37 -0.05 -0.08 0.19 0.03 -0.04 0.03 0.01 51 1 0.01 -0.39 -0.05 -0.08 0.18 0.06 -0.04 0.03 0.02 52 1 0.02 -0.31 -0.04 0.03 0.18 0.01 0.01 0.04 0.00 53 6 0.08 -0.14 -0.03 0.02 -0.05 -0.01 0.00 0.00 0.00 54 6 -0.03 0.06 0.01 -0.02 0.01 -0.02 -0.01 0.00 -0.01 55 6 -0.04 0.07 0.01 -0.01 0.02 0.02 0.00 0.00 0.01 56 6 0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 57 1 0.02 -0.04 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.01 58 6 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.02 59 1 0.03 -0.06 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 60 6 -0.04 0.08 0.02 0.00 0.03 0.00 0.01 0.01 0.00 61 1 0.20 -0.36 -0.07 0.00 -0.09 -0.01 -0.03 -0.01 0.00 62 1 0.20 -0.37 -0.07 0.02 -0.10 0.00 -0.02 -0.03 0.01 63 1 0.16 -0.32 -0.06 0.05 -0.06 -0.01 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 834.6108 847.3588 866.3663 Red. masses -- 6.2088 4.7488 1.2949 Frc consts -- 2.5481 2.0090 0.5726 IR Inten -- 10.4363 23.3941 1.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.04 -0.03 -0.03 -0.02 0.00 0.00 0.00 2 8 0.16 0.13 -0.06 0.05 0.03 -0.02 0.00 0.00 0.00 3 6 -0.05 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 8 -0.19 -0.09 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 -0.10 0.02 0.05 0.02 0.00 0.00 0.00 6 8 0.13 0.14 -0.14 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.01 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 8 8 -0.02 -0.09 0.33 -0.02 0.00 -0.03 0.00 0.00 0.00 9 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 8 -0.01 -0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.03 -0.01 0.14 0.01 0.00 0.04 0.00 0.00 0.00 12 6 0.02 -0.05 -0.06 0.00 -0.02 -0.02 0.00 0.00 0.00 13 6 -0.03 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.04 0.06 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 15 6 -0.01 -0.17 -0.11 0.00 0.01 0.01 0.00 0.00 0.00 16 6 -0.10 0.09 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.02 0.18 0.09 -0.03 0.03 0.04 0.00 0.00 0.00 18 1 -0.04 -0.10 0.05 -0.08 -0.10 0.03 -0.01 -0.01 0.00 19 1 0.03 0.01 -0.13 0.05 0.05 0.03 0.00 0.00 0.00 20 1 0.16 0.10 -0.03 -0.04 -0.02 -0.05 0.00 0.00 0.00 21 1 -0.02 0.02 0.09 0.02 0.00 -0.03 0.00 0.00 0.00 22 1 -0.01 -0.13 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 23 1 0.07 -0.03 0.13 0.02 -0.01 0.04 0.00 0.00 0.00 24 1 0.09 -0.05 0.23 0.02 -0.01 0.06 0.00 0.00 0.00 25 1 0.04 -0.04 0.08 0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.06 -0.07 -0.05 0.04 -0.03 -0.02 0.00 0.00 0.00 27 1 0.02 -0.02 0.00 0.00 0.03 0.03 0.00 0.00 0.00 28 1 0.09 -0.13 -0.09 0.05 -0.04 -0.04 0.00 0.00 0.00 29 1 -0.08 -0.21 -0.09 0.01 0.04 0.01 0.00 0.00 0.00 30 1 -0.05 -0.07 -0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 31 1 -0.09 -0.32 -0.17 0.01 0.04 0.01 0.00 0.00 0.00 32 1 -0.24 0.07 0.06 0.04 -0.02 -0.01 0.01 0.00 0.00 33 1 -0.24 0.07 0.07 0.01 0.01 -0.01 0.00 0.00 0.00 34 1 0.03 -0.05 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 -0.01 0.01 -0.01 -0.04 0.02 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.19 0.12 -0.06 -0.03 0.00 0.02 37 6 0.00 0.00 0.00 0.20 0.03 -0.08 -0.01 -0.02 -0.01 38 6 -0.02 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 39 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 0.26 0.05 -0.09 -0.01 -0.07 -0.02 41 1 0.00 -0.03 -0.01 0.19 0.17 -0.03 0.00 0.06 0.02 42 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 0.01 0.00 43 6 0.00 0.00 0.00 -0.08 0.01 -0.08 0.00 0.02 0.01 44 6 0.00 0.00 0.00 -0.01 0.01 0.13 0.00 -0.02 0.00 45 6 0.00 0.00 0.00 -0.14 0.00 -0.11 0.01 0.01 0.01 46 1 0.00 0.00 0.00 -0.05 0.09 -0.07 0.01 -0.13 -0.01 47 6 0.00 0.00 0.00 -0.05 -0.02 0.17 0.00 -0.02 -0.01 48 1 0.00 0.02 0.00 0.03 -0.08 0.10 -0.01 0.12 0.01 49 6 0.00 0.00 0.00 0.09 0.02 -0.03 0.00 0.00 0.00 50 1 0.01 0.00 0.00 -0.28 0.01 0.03 0.02 -0.09 -0.02 51 1 0.01 0.01 0.00 -0.25 -0.11 0.12 0.00 0.12 0.01 52 1 0.00 0.00 0.00 0.08 -0.01 -0.03 0.00 0.02 0.00 53 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 54 6 0.00 0.00 0.00 -0.06 -0.03 -0.09 0.04 -0.06 -0.01 55 6 0.00 0.00 0.00 -0.03 -0.01 0.13 -0.04 0.08 0.00 56 6 0.00 0.00 0.00 -0.11 -0.05 -0.14 0.04 -0.05 0.00 57 1 0.01 -0.01 0.00 -0.09 0.12 -0.06 -0.22 0.42 0.09 58 6 0.00 0.00 0.00 -0.06 -0.05 0.17 -0.02 0.06 -0.01 59 1 0.00 0.00 0.00 0.08 -0.15 0.09 0.23 -0.47 -0.08 60 6 0.00 0.00 0.00 0.09 0.04 -0.02 0.00 -0.01 0.00 61 1 0.01 0.00 0.00 -0.31 -0.01 0.00 -0.19 0.41 0.09 62 1 0.00 0.01 0.00 -0.21 -0.20 0.08 0.23 -0.36 -0.08 63 1 0.00 0.00 0.00 0.06 0.09 -0.01 -0.02 0.02 0.01 67 68 69 A A A Frequencies -- 868.7939 878.2403 884.7201 Red. masses -- 1.2798 2.7908 3.2739 Frc consts -- 0.5692 1.2682 1.5098 IR Inten -- 0.6610 94.8463 31.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.10 -0.08 0.01 -0.04 -0.03 0.02 2 8 -0.01 0.00 0.00 0.12 0.09 -0.07 0.05 0.04 -0.04 3 6 0.00 0.00 0.00 0.03 -0.04 0.05 0.01 -0.01 0.04 4 8 0.00 -0.01 0.00 0.03 0.10 0.01 0.04 0.04 0.01 5 6 0.00 -0.01 0.00 0.01 0.02 0.04 0.00 -0.02 -0.01 6 8 0.00 0.00 0.00 0.01 0.03 -0.03 -0.02 0.01 -0.01 7 6 0.00 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.02 0.02 8 8 0.00 0.00 0.01 -0.01 0.00 -0.06 0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 0.01 0.01 10 8 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.03 0.06 -0.01 -0.02 0.02 12 6 0.00 0.00 0.00 -0.06 -0.05 -0.02 -0.03 -0.02 0.00 13 6 0.00 0.00 0.00 -0.11 -0.05 -0.01 -0.06 -0.03 0.00 14 6 0.00 0.00 -0.01 -0.01 -0.03 0.06 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.01 0.00 17 1 0.01 0.00 -0.01 -0.37 -0.05 0.07 -0.21 -0.06 0.01 18 1 0.01 0.02 0.00 -0.13 -0.11 0.03 -0.02 0.01 -0.01 19 1 0.00 -0.01 0.00 -0.03 -0.03 0.09 -0.04 -0.03 -0.02 20 1 0.01 0.01 0.00 -0.07 -0.02 -0.02 -0.02 -0.02 0.05 21 1 0.00 0.00 0.00 0.03 -0.01 -0.04 0.02 0.02 0.02 22 1 0.00 -0.01 0.00 0.04 0.03 -0.01 0.06 0.03 0.02 23 1 0.00 0.00 -0.01 0.11 -0.02 0.22 0.05 -0.01 0.11 24 1 0.00 0.00 -0.01 0.08 0.02 0.08 0.04 0.02 0.02 25 1 0.00 0.00 0.00 -0.01 0.04 -0.13 -0.01 0.03 -0.08 26 1 -0.01 0.01 0.01 0.22 -0.20 -0.18 0.11 -0.10 -0.10 27 1 0.00 -0.01 -0.01 -0.07 0.31 0.22 -0.04 0.17 0.11 28 1 -0.01 0.00 0.01 0.19 -0.01 -0.09 0.08 0.01 -0.03 29 1 0.00 -0.01 0.00 0.03 0.10 0.03 0.00 0.02 0.01 30 1 0.00 0.01 0.01 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 31 1 0.00 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 32 1 -0.01 0.01 0.00 0.15 -0.05 -0.05 0.04 -0.01 -0.01 33 1 0.00 0.00 0.00 0.02 0.03 -0.06 0.03 0.00 -0.02 34 1 0.01 -0.01 0.00 -0.12 0.08 -0.02 -0.04 0.03 0.00 35 8 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.02 -0.02 36 6 0.00 -0.01 -0.01 -0.07 -0.02 0.07 0.10 0.09 -0.14 37 6 -0.02 0.01 0.02 0.02 -0.03 -0.06 -0.11 -0.03 0.19 38 6 -0.01 0.00 0.00 0.10 -0.08 0.00 0.03 -0.01 0.01 39 8 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 40 1 0.01 0.02 0.01 -0.11 -0.11 0.02 0.31 0.17 -0.10 41 1 -0.01 -0.07 -0.02 0.06 0.26 0.08 -0.29 -0.42 -0.01 42 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 0.02 0.03 43 6 0.01 -0.08 -0.01 0.00 -0.01 0.00 0.03 0.01 0.01 44 6 -0.01 0.08 0.00 0.00 0.01 0.02 0.00 0.00 -0.11 45 6 0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.07 0.01 0.06 46 1 -0.02 0.49 0.08 0.01 0.06 0.02 0.01 -0.08 0.00 47 6 0.01 0.07 -0.01 -0.01 0.01 0.02 0.04 0.01 -0.13 48 1 0.03 -0.50 -0.06 0.00 -0.11 0.02 0.03 0.08 -0.15 49 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.01 0.03 50 1 0.00 0.44 0.06 -0.01 0.11 0.01 0.13 -0.04 0.00 51 1 0.05 -0.45 -0.07 -0.04 -0.06 0.01 0.20 0.11 -0.08 52 1 0.00 0.00 0.01 0.00 0.05 -0.01 -0.03 0.02 0.07 53 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.05 0.01 -0.02 54 6 0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 55 6 -0.01 0.02 0.00 0.01 0.01 -0.05 -0.01 -0.02 0.10 56 6 0.01 -0.01 0.00 0.03 0.02 0.04 -0.06 -0.02 -0.07 57 1 -0.05 0.10 0.02 0.02 -0.03 0.00 -0.06 0.08 0.01 58 6 -0.01 0.01 0.00 0.02 0.01 -0.06 -0.05 -0.03 0.11 59 1 0.06 -0.13 -0.01 -0.02 0.07 -0.05 -0.03 -0.07 0.14 60 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.03 0.04 -0.02 61 1 -0.06 0.11 0.02 0.09 -0.02 0.00 -0.11 -0.04 -0.02 62 1 0.05 -0.09 -0.02 0.07 0.08 -0.02 -0.13 -0.18 0.04 63 1 -0.01 0.02 0.00 -0.01 -0.03 0.02 0.06 -0.04 -0.06 70 71 72 A A A Frequencies -- 890.6044 908.8861 915.8812 Red. masses -- 2.8541 2.0339 2.6776 Frc consts -- 1.3338 0.9899 1.3233 IR Inten -- 50.2234 165.0928 44.9864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 -0.01 -0.02 0.00 0.10 -0.08 2 8 0.04 0.03 -0.03 -0.02 -0.02 0.02 -0.01 0.04 -0.01 3 6 0.01 -0.01 0.06 0.00 0.00 -0.03 0.02 -0.02 -0.10 4 8 0.04 0.00 0.00 -0.07 0.01 -0.01 0.17 -0.07 0.02 5 6 -0.06 0.02 0.09 -0.02 0.04 0.10 0.01 0.04 -0.05 6 8 -0.08 -0.13 0.09 0.01 -0.02 0.00 0.04 -0.02 0.02 7 6 0.04 0.06 -0.01 -0.01 0.05 -0.03 0.01 -0.01 -0.03 8 8 0.05 0.00 0.11 0.00 0.00 0.01 -0.03 0.00 0.02 9 6 0.03 -0.04 -0.09 0.00 -0.05 -0.06 -0.08 -0.01 0.06 10 8 -0.03 0.00 0.00 0.01 0.02 0.04 0.03 0.05 0.07 11 6 -0.01 -0.01 0.01 0.02 0.01 0.01 -0.06 -0.02 -0.07 12 6 -0.03 -0.01 0.01 0.03 0.01 -0.02 -0.04 -0.03 0.06 13 6 -0.05 -0.03 0.00 0.04 0.04 -0.01 -0.07 -0.10 0.07 14 6 0.00 0.06 -0.18 0.00 0.00 -0.01 0.01 0.00 0.00 15 6 0.01 0.07 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 16 6 0.02 0.02 -0.09 0.00 0.00 -0.01 0.00 0.02 -0.01 17 1 -0.20 -0.08 -0.02 0.13 0.04 0.01 0.22 0.38 0.16 18 1 0.06 0.09 -0.03 -0.04 -0.07 0.02 -0.20 -0.22 0.14 19 1 -0.06 -0.03 0.17 -0.03 -0.05 0.22 0.11 0.11 -0.10 20 1 0.19 0.12 -0.12 0.03 0.05 -0.14 0.01 -0.02 -0.07 21 1 0.00 -0.04 0.00 0.00 -0.05 -0.06 -0.07 -0.02 -0.04 22 1 0.01 -0.18 -0.14 -0.09 -0.12 -0.09 -0.18 0.02 0.05 23 1 0.04 0.00 0.09 -0.02 0.00 -0.07 0.06 0.00 0.11 24 1 0.03 0.02 0.01 0.00 -0.02 0.05 0.02 0.06 -0.12 25 1 -0.01 0.02 -0.07 0.01 -0.03 0.07 -0.04 0.06 -0.28 26 1 0.08 -0.08 -0.08 -0.07 0.08 0.09 0.11 -0.18 -0.24 27 1 -0.03 0.13 0.08 0.03 -0.12 -0.06 -0.04 0.17 0.01 28 1 0.05 0.03 -0.01 -0.01 -0.08 -0.02 -0.06 0.26 0.11 29 1 -0.05 -0.20 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.01 30 1 0.04 0.25 0.20 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 -0.01 0.01 0.11 0.00 0.01 0.01 0.00 0.00 0.00 32 1 -0.39 0.18 0.14 -0.02 0.01 0.01 -0.06 0.00 0.02 33 1 0.10 -0.14 0.13 0.01 -0.01 0.01 -0.06 0.00 0.03 34 1 0.33 -0.20 0.06 0.02 -0.01 0.00 0.07 -0.06 0.00 35 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 36 6 0.00 -0.01 0.01 -0.03 0.12 0.01 -0.01 0.04 0.01 37 6 0.01 0.02 -0.01 -0.03 -0.12 -0.02 0.00 -0.03 -0.02 38 6 -0.02 0.01 -0.02 0.04 -0.07 -0.02 -0.08 0.03 -0.01 39 8 0.02 0.01 -0.03 0.00 0.01 0.00 0.01 -0.01 0.01 40 1 -0.04 0.04 0.03 0.23 -0.40 -0.23 0.10 -0.20 -0.11 41 1 0.03 -0.02 -0.02 -0.13 0.40 0.22 -0.02 0.12 0.05 42 6 0.01 -0.01 0.00 -0.03 0.05 0.02 0.00 0.02 0.00 43 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 45 6 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.01 0.00 0.00 46 1 -0.01 -0.01 -0.01 0.03 -0.10 0.00 0.00 -0.02 0.00 47 6 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 48 1 -0.01 0.02 0.02 0.03 -0.15 -0.06 0.01 -0.05 -0.01 49 6 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 50 1 -0.01 -0.04 0.00 0.05 0.14 0.02 0.01 0.04 0.00 51 1 -0.02 0.00 0.01 0.04 0.05 -0.02 0.00 0.00 0.00 52 1 0.00 -0.02 -0.01 -0.02 0.18 0.02 -0.01 0.05 0.00 53 6 -0.01 0.00 0.00 0.03 -0.04 -0.01 0.01 -0.01 0.00 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 -0.02 0.01 0.00 -0.01 0.00 56 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 57 1 0.01 -0.01 0.00 -0.07 0.12 0.03 -0.03 0.05 0.01 58 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.01 59 1 0.01 -0.01 -0.01 -0.10 0.16 0.05 -0.03 0.06 0.01 60 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 61 1 -0.01 0.02 0.00 0.05 -0.13 -0.03 0.02 -0.04 -0.01 62 1 0.01 0.01 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 63 1 -0.01 0.02 0.01 0.10 -0.18 -0.05 0.04 -0.07 -0.02 73 74 75 A A A Frequencies -- 930.5748 938.1752 941.0791 Red. masses -- 2.1367 1.4719 1.4982 Frc consts -- 1.0902 0.7633 0.7817 IR Inten -- 34.1382 11.8731 10.9378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 -0.02 -0.02 0.00 0.03 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.01 -0.01 3 6 0.00 0.01 -0.04 0.00 0.00 -0.02 -0.01 0.01 0.03 4 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 5 6 -0.05 0.02 0.15 0.02 0.00 0.01 0.00 -0.01 -0.01 6 8 0.04 0.02 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 7 6 -0.03 0.06 -0.04 0.01 0.01 -0.01 0.00 0.00 0.01 8 8 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.02 -0.07 -0.09 -0.01 -0.01 -0.01 0.03 0.01 0.00 10 8 0.02 0.04 0.07 0.01 0.00 0.01 -0.01 -0.02 -0.02 11 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.06 0.08 -0.05 12 6 0.02 -0.02 0.01 0.01 -0.02 0.00 0.07 -0.10 0.03 13 6 0.01 0.00 0.02 0.00 0.00 0.02 0.01 0.03 0.08 14 6 0.00 0.02 0.04 0.02 -0.08 -0.03 0.00 0.01 0.00 15 6 -0.02 -0.04 -0.01 0.09 0.05 0.05 -0.01 0.00 -0.01 16 6 0.02 0.01 0.03 -0.11 -0.04 -0.03 0.01 0.00 0.00 17 1 0.15 0.16 0.07 0.05 0.06 0.03 -0.11 -0.08 -0.03 18 1 -0.10 -0.15 0.06 -0.05 -0.07 0.03 0.04 0.08 -0.03 19 1 -0.09 -0.14 0.36 0.00 -0.02 0.04 -0.01 0.00 -0.02 20 1 0.01 0.06 -0.16 0.02 0.01 -0.01 -0.01 0.00 0.03 21 1 0.00 -0.06 -0.07 -0.01 -0.01 -0.01 0.02 0.01 0.02 22 1 -0.14 -0.22 -0.15 -0.03 -0.03 -0.01 0.06 0.03 0.00 23 1 0.01 -0.01 -0.06 0.01 -0.01 -0.06 0.03 -0.08 -0.37 24 1 0.02 -0.01 0.04 0.02 -0.02 0.05 0.13 -0.11 0.33 25 1 -0.01 -0.01 -0.08 0.00 -0.02 -0.06 -0.02 -0.12 -0.33 26 1 -0.01 -0.03 -0.06 0.00 -0.03 -0.05 0.03 -0.20 -0.34 27 1 0.02 -0.05 -0.08 0.02 -0.04 -0.06 0.09 -0.15 -0.35 28 1 -0.06 0.08 0.05 -0.04 0.05 0.03 -0.19 0.33 0.18 29 1 0.03 -0.04 -0.03 -0.12 0.32 0.19 0.02 -0.04 -0.02 30 1 0.01 -0.12 -0.07 -0.12 0.31 0.11 0.02 -0.04 -0.01 31 1 0.02 0.03 0.00 -0.12 -0.28 -0.18 0.02 0.04 0.03 32 1 0.13 -0.12 -0.06 -0.17 0.30 0.09 0.03 -0.04 -0.01 33 1 -0.15 0.07 -0.02 0.41 -0.13 -0.03 -0.04 0.01 0.00 34 1 0.00 -0.04 -0.06 -0.26 0.29 0.16 0.02 -0.03 -0.02 35 8 -0.01 0.04 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 36 6 0.02 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 37 6 -0.01 0.06 0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 38 6 0.01 -0.10 -0.03 0.02 -0.02 0.00 0.01 0.01 0.00 39 8 0.01 0.02 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 40 1 -0.13 0.33 0.16 -0.03 0.06 0.03 0.01 -0.03 -0.02 41 1 0.02 -0.28 -0.11 0.00 -0.04 -0.02 0.00 0.04 0.02 42 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.09 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.12 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 49 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.08 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 51 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 -0.12 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 55 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 56 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.08 -0.16 -0.04 0.02 -0.05 -0.01 -0.02 0.04 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.08 -0.17 -0.01 0.02 -0.05 0.00 -0.02 0.04 0.00 60 6 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 61 1 -0.04 0.07 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 62 1 -0.02 0.04 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 63 1 -0.09 0.17 0.03 -0.02 0.05 0.01 0.02 -0.04 -0.01 76 77 78 A A A Frequencies -- 952.8453 963.7170 973.8755 Red. masses -- 1.4423 1.5137 2.7410 Frc consts -- 0.7715 0.8283 1.5317 IR Inten -- 19.4245 45.5025 145.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.09 2 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.04 3 6 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.07 -0.05 -0.06 4 8 0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 0.04 0.01 5 6 0.01 0.01 -0.03 0.01 0.01 -0.02 0.06 0.02 -0.06 6 8 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.07 -0.02 0.02 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.03 -0.01 8 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.05 9 6 0.00 0.01 0.02 -0.01 0.01 0.02 -0.07 0.02 0.08 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.03 12 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.05 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 14 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.00 -0.05 15 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.06 0.04 0.00 16 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.02 -0.05 17 1 0.00 0.00 0.00 0.02 0.01 0.01 0.21 0.19 0.09 18 1 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.22 -0.29 0.09 19 1 0.02 0.04 -0.06 0.01 0.03 -0.06 0.01 0.10 -0.19 20 1 0.00 -0.01 0.00 0.01 -0.01 0.01 0.07 -0.02 0.00 21 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.07 0.00 0.00 22 1 0.00 0.04 0.03 -0.01 0.03 0.02 -0.09 0.06 0.09 23 1 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.04 -0.04 -0.07 24 1 0.01 -0.01 0.02 0.02 -0.01 0.05 0.09 -0.05 0.21 25 1 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.04 -0.13 26 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.04 0.06 27 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.08 -0.02 28 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.05 -0.15 -0.08 29 1 0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.07 -0.13 -0.08 30 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.08 -0.10 -0.01 31 1 0.01 0.04 0.03 0.01 0.04 0.03 0.10 0.29 0.18 32 1 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.12 0.07 0.05 33 1 -0.01 -0.01 0.01 0.02 -0.02 0.01 0.16 -0.11 0.04 34 1 0.04 -0.03 0.00 0.04 -0.02 0.01 0.16 -0.08 0.03 35 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.04 -0.04 36 6 -0.01 0.03 0.00 -0.02 0.05 0.02 0.01 -0.04 -0.01 37 6 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 0.00 0.03 0.02 38 6 0.01 0.00 0.01 0.03 -0.01 0.01 0.20 -0.07 0.05 39 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.06 40 1 0.01 0.01 -0.01 0.11 -0.24 -0.11 -0.11 0.23 0.12 41 1 -0.06 0.19 0.09 0.00 0.04 0.03 0.02 -0.12 -0.04 42 6 -0.01 -0.01 0.00 -0.02 0.07 0.01 0.00 -0.02 0.00 43 6 0.00 0.04 0.01 0.01 -0.09 -0.01 0.00 0.02 0.01 44 6 -0.01 0.04 -0.01 0.01 -0.09 -0.01 -0.01 0.02 -0.01 45 6 0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 46 1 0.02 -0.23 -0.03 -0.02 0.51 0.07 0.01 -0.09 -0.01 47 6 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 48 1 0.01 -0.23 -0.04 -0.01 0.50 0.03 -0.01 -0.09 -0.01 49 6 0.00 -0.04 0.00 -0.01 0.08 0.01 0.01 -0.01 0.00 50 1 0.01 0.07 0.01 0.02 -0.07 -0.01 -0.01 -0.01 0.00 51 1 0.02 0.05 0.00 0.00 -0.10 -0.02 0.00 0.03 0.00 52 1 -0.01 0.23 0.03 0.00 -0.47 -0.07 0.01 0.08 0.02 53 6 0.04 -0.06 -0.02 0.02 -0.03 -0.01 -0.01 0.02 0.01 54 6 -0.05 0.08 0.02 -0.02 0.03 0.01 0.01 -0.01 -0.01 55 6 -0.05 0.08 0.02 -0.02 0.03 0.00 0.01 -0.02 0.00 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 57 1 0.24 -0.45 -0.09 0.08 -0.15 -0.03 -0.05 0.09 0.01 58 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 59 1 0.19 -0.44 -0.03 0.07 -0.16 -0.01 -0.05 0.10 0.02 60 6 0.04 -0.06 -0.01 0.02 -0.02 0.00 -0.02 0.01 0.00 61 1 -0.02 0.02 0.01 0.01 -0.03 0.00 -0.01 0.04 0.01 62 1 -0.08 0.14 0.03 -0.04 0.06 0.01 0.02 -0.04 -0.01 63 1 -0.20 0.40 0.08 -0.06 0.14 0.03 0.03 -0.09 -0.02 79 80 81 A A A Frequencies -- 995.5263 1002.8437 1008.2210 Red. masses -- 1.8202 1.7527 1.3856 Frc consts -- 1.0628 1.0385 0.8298 IR Inten -- 3.3612 3.0184 5.6190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.01 0.00 2 8 0.02 0.01 -0.02 -0.03 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 0.04 -0.01 0.05 -0.03 -0.01 0.00 0.00 0.00 4 8 -0.03 -0.02 -0.01 0.05 0.00 0.02 -0.02 0.01 0.00 5 6 0.04 -0.06 0.04 0.00 -0.05 0.02 0.00 0.00 0.00 6 8 0.00 0.06 -0.04 -0.06 -0.01 -0.01 0.00 0.00 0.00 7 6 0.04 0.00 0.03 -0.03 -0.02 0.03 0.00 0.00 0.00 8 8 0.01 0.01 0.05 0.03 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.01 -0.05 -0.05 0.00 -0.04 0.00 0.00 0.00 10 8 -0.01 -0.01 0.02 0.03 0.01 0.02 0.00 0.00 0.00 11 6 0.02 -0.04 -0.03 -0.05 0.03 0.04 0.01 -0.01 -0.01 12 6 0.00 0.01 0.05 0.01 0.00 -0.06 0.00 0.00 0.01 13 6 0.04 -0.05 0.02 -0.05 0.04 -0.02 0.01 -0.01 0.00 14 6 -0.09 -0.03 -0.04 0.04 0.03 0.00 0.00 0.00 0.00 15 6 -0.07 0.07 -0.03 0.04 0.01 -0.07 0.00 -0.01 0.02 16 6 0.01 -0.10 0.02 -0.01 0.00 0.07 0.00 0.01 -0.01 17 1 -0.02 0.06 0.03 0.02 -0.01 0.01 -0.01 0.01 0.01 18 1 -0.06 -0.03 0.02 -0.03 -0.08 0.01 -0.02 0.00 0.00 19 1 0.06 -0.05 0.03 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 20 1 0.08 0.06 0.18 -0.03 0.02 0.20 0.00 0.00 -0.01 21 1 -0.04 0.01 0.10 -0.08 0.02 0.13 0.00 0.00 -0.01 22 1 0.04 -0.19 -0.10 0.01 -0.20 -0.09 0.00 0.01 0.01 23 1 -0.04 0.04 0.09 0.09 -0.05 -0.01 -0.02 0.01 0.01 24 1 -0.09 0.06 -0.23 0.14 -0.04 0.27 -0.03 0.01 -0.06 25 1 0.00 0.05 0.11 -0.02 -0.03 -0.23 0.00 0.01 0.04 26 1 -0.01 -0.01 -0.04 -0.03 0.06 0.10 0.00 -0.01 -0.02 27 1 0.00 0.01 -0.04 0.01 -0.07 0.03 0.00 0.01 -0.01 28 1 -0.08 0.15 0.10 0.07 -0.20 -0.11 -0.02 0.05 0.03 29 1 0.04 -0.32 -0.14 -0.10 -0.20 -0.04 0.02 0.08 0.02 30 1 0.12 0.00 0.11 0.00 0.26 0.19 -0.01 -0.06 -0.05 31 1 0.10 0.31 0.29 -0.07 -0.22 0.00 0.00 0.01 -0.03 32 1 0.26 0.01 -0.06 0.25 -0.12 -0.09 -0.06 0.02 0.02 33 1 0.34 -0.07 -0.14 -0.13 0.12 -0.09 -0.01 -0.01 0.03 34 1 -0.26 0.21 0.03 -0.19 0.09 -0.07 0.06 -0.04 0.01 35 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.01 37 6 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.02 0.00 38 6 0.00 0.05 0.01 0.00 0.07 0.03 0.01 -0.01 0.00 39 8 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 40 1 0.03 -0.09 -0.04 0.09 -0.26 -0.11 0.02 -0.05 -0.02 41 1 0.01 -0.02 -0.02 0.05 -0.22 -0.12 0.03 -0.12 -0.06 42 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 1 0.00 -0.02 0.00 -0.01 -0.07 -0.02 0.00 0.02 0.00 47 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 48 1 0.00 0.00 0.01 0.01 -0.04 0.01 0.00 -0.06 0.00 49 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.01 51 1 -0.01 -0.02 0.00 -0.01 -0.04 0.00 0.00 0.04 0.01 52 1 0.00 0.01 0.00 -0.02 0.08 0.00 0.00 0.02 0.00 53 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 54 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.07 -0.02 55 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.07 0.01 56 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.07 0.02 57 1 0.00 0.00 0.00 -0.02 0.03 0.01 -0.21 0.39 0.08 58 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.08 -0.03 59 1 0.01 -0.02 -0.01 0.04 -0.06 -0.03 0.16 -0.38 -0.03 60 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 61 1 0.01 -0.02 0.00 0.04 -0.07 -0.01 0.20 -0.42 -0.06 62 1 -0.01 0.02 0.00 -0.02 0.07 0.01 -0.24 0.49 0.08 63 1 0.00 0.01 0.00 0.00 0.03 0.01 0.03 -0.05 0.00 82 83 84 A A A Frequencies -- 1009.6282 1012.1339 1012.1812 Red. masses -- 2.3522 1.3550 1.3575 Frc consts -- 1.4127 0.8178 0.8194 IR Inten -- 158.0953 21.4636 5.3915 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 2 8 -0.02 -0.02 0.03 0.00 0.00 0.01 0.02 0.01 -0.03 3 6 -0.06 0.00 0.03 -0.01 0.01 0.00 -0.01 0.01 0.01 4 8 0.11 -0.04 0.01 0.01 -0.01 0.00 0.01 0.01 0.02 5 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.11 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 7 6 0.04 0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 8 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 10 8 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.03 0.07 0.05 0.02 0.02 0.00 -0.10 -0.07 0.02 12 6 -0.02 -0.01 -0.08 -0.02 -0.01 0.00 0.08 0.06 -0.01 13 6 -0.09 0.07 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.07 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 15 6 -0.06 0.03 0.02 0.01 0.01 -0.02 -0.01 0.00 0.02 16 6 0.00 -0.06 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 17 1 0.05 -0.11 -0.07 0.03 0.02 0.01 -0.05 -0.01 0.01 18 1 0.16 0.08 -0.05 -0.01 -0.02 0.01 0.03 -0.02 -0.01 19 1 0.07 -0.01 0.09 0.01 0.02 -0.01 0.01 0.00 0.01 20 1 0.07 0.01 -0.15 0.00 -0.01 0.00 0.01 0.00 -0.01 21 1 0.04 -0.03 -0.11 0.00 0.02 0.02 0.01 0.00 0.00 22 1 -0.03 0.09 0.03 0.01 -0.01 -0.01 0.02 0.01 0.00 23 1 0.03 -0.06 -0.22 -0.06 0.00 -0.12 0.23 -0.02 0.45 24 1 0.13 -0.12 0.42 -0.04 -0.04 0.03 0.17 0.13 -0.05 25 1 0.00 -0.12 -0.14 0.01 -0.04 0.11 -0.05 0.16 -0.45 26 1 0.05 0.01 0.07 0.05 -0.05 -0.04 -0.23 0.23 0.21 27 1 -0.03 0.05 0.13 -0.02 0.07 0.05 0.09 -0.34 -0.20 28 1 0.17 -0.27 -0.18 0.04 0.00 -0.02 -0.16 -0.08 0.04 29 1 0.07 -0.08 -0.06 -0.02 -0.06 -0.01 0.03 0.06 0.01 30 1 0.06 -0.13 -0.03 0.01 0.07 0.05 0.00 -0.08 -0.06 31 1 0.09 0.28 0.17 -0.01 -0.04 0.01 0.02 0.06 -0.01 32 1 0.02 0.07 0.01 0.04 -0.02 -0.02 -0.05 0.03 0.02 33 1 0.26 -0.10 -0.03 -0.02 0.02 -0.02 0.04 -0.03 0.02 34 1 -0.09 0.10 0.06 -0.04 0.02 -0.01 0.03 -0.01 0.02 35 8 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 36 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 37 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 38 6 -0.12 -0.02 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.01 39 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.07 0.03 -0.09 0.26 0.11 -0.03 0.09 0.04 41 1 -0.02 0.08 0.04 -0.05 0.22 0.11 -0.02 0.09 0.05 42 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.02 0.00 44 6 0.00 0.01 0.00 0.02 -0.07 0.00 0.00 -0.02 0.00 45 6 0.00 0.01 0.00 0.01 -0.09 -0.01 0.00 -0.02 0.00 46 1 0.00 0.06 0.01 0.02 -0.35 -0.06 0.00 -0.08 -0.01 47 6 0.00 -0.01 -0.01 0.00 0.08 0.00 0.00 0.02 0.00 48 1 0.00 -0.03 0.00 -0.01 0.41 0.04 0.00 0.10 0.01 49 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 50 1 0.00 -0.05 0.00 -0.01 0.47 0.06 0.00 0.12 0.02 51 1 0.00 0.07 0.00 0.02 -0.43 -0.06 0.00 -0.10 -0.01 52 1 0.00 -0.04 0.00 -0.01 -0.05 0.00 0.00 -0.03 0.00 53 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 55 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 56 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.04 0.08 0.02 -0.04 0.08 0.01 -0.01 0.02 0.00 58 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 59 1 0.03 -0.07 0.00 0.02 -0.05 0.02 0.00 -0.02 0.00 60 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 61 1 0.03 -0.07 -0.01 0.02 -0.04 0.00 0.00 -0.01 0.00 62 1 -0.05 0.08 0.02 -0.05 0.08 0.02 -0.02 0.03 0.01 63 1 0.01 -0.01 0.00 0.02 -0.04 -0.01 0.01 -0.01 0.00 85 86 87 A A A Frequencies -- 1014.3506 1021.3141 1022.4490 Red. masses -- 1.3816 2.7193 4.4074 Frc consts -- 0.8376 1.6712 2.7147 IR Inten -- 29.6369 36.4772 9.8346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.01 2 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 3 6 -0.01 0.01 0.01 0.01 0.04 0.00 -0.01 -0.02 0.00 4 8 0.00 0.00 0.00 0.03 -0.03 0.00 -0.02 0.02 0.00 5 6 0.00 0.03 -0.02 0.02 -0.05 0.05 -0.01 0.05 -0.04 6 8 0.00 -0.04 0.01 -0.06 0.04 -0.03 0.04 -0.04 0.02 7 6 -0.01 0.00 -0.01 -0.01 -0.04 0.05 0.01 0.03 -0.04 8 8 -0.02 0.01 0.01 0.04 0.00 -0.01 -0.03 0.00 0.01 9 6 0.00 0.00 0.02 -0.04 0.01 -0.07 0.03 -0.01 0.06 10 8 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 12 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 13 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.02 0.00 0.00 14 6 0.02 0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.02 15 6 0.03 0.03 -0.07 -0.01 -0.04 0.06 0.01 0.03 -0.05 16 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 -0.01 -0.01 0.03 17 1 0.02 0.02 0.01 0.02 0.03 0.03 -0.01 0.00 -0.01 18 1 -0.01 -0.02 0.01 -0.04 -0.09 0.01 0.03 0.05 -0.01 19 1 0.03 0.05 -0.03 0.00 0.00 -0.02 0.00 0.01 0.01 20 1 -0.01 -0.02 -0.07 -0.01 0.02 0.31 0.01 -0.02 -0.25 21 1 0.03 0.01 -0.02 -0.07 0.04 0.19 0.06 -0.03 -0.15 22 1 0.00 0.06 0.03 0.08 -0.26 -0.13 -0.06 0.21 0.11 23 1 0.01 0.00 0.05 -0.02 -0.01 -0.08 0.01 0.01 0.05 24 1 0.00 0.02 -0.03 0.00 -0.04 0.08 -0.01 0.02 -0.06 25 1 0.00 0.02 -0.02 0.00 -0.04 0.02 0.00 0.02 0.00 26 1 -0.02 0.02 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 27 1 0.01 -0.03 -0.03 -0.01 0.03 0.04 0.01 -0.02 -0.03 28 1 -0.03 0.01 0.02 0.03 -0.04 -0.03 -0.02 0.03 0.02 29 1 -0.10 -0.26 -0.07 0.08 0.27 0.08 -0.06 -0.20 -0.06 30 1 0.03 0.27 0.23 -0.05 -0.22 -0.21 0.04 0.18 0.16 31 1 -0.05 -0.15 0.08 0.02 0.06 -0.13 -0.02 -0.06 0.09 32 1 0.19 -0.09 -0.06 -0.12 0.05 0.04 0.09 -0.04 -0.03 33 1 -0.08 0.08 -0.07 0.01 -0.04 0.05 -0.02 0.03 -0.03 34 1 -0.16 0.08 -0.04 0.13 -0.07 0.02 -0.09 0.05 -0.01 35 8 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 36 6 0.02 -0.03 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 37 6 0.00 -0.05 0.00 0.01 -0.04 -0.01 0.00 0.03 0.01 38 6 0.01 -0.01 0.00 -0.01 0.08 0.02 0.02 -0.06 -0.02 39 8 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 0.03 40 1 -0.14 0.41 0.16 -0.09 0.23 0.09 -0.02 -0.07 -0.03 41 1 -0.09 0.41 0.21 -0.08 0.31 0.15 0.01 -0.18 -0.08 42 6 -0.02 0.02 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 43 6 0.00 -0.05 0.02 -0.03 -0.04 0.15 0.00 0.02 -0.02 44 6 -0.03 0.03 -0.03 -0.11 0.01 -0.12 0.01 -0.01 0.01 45 6 0.00 0.03 0.01 -0.02 0.00 -0.02 0.00 -0.01 0.00 46 1 0.00 0.22 0.07 0.01 0.05 0.18 0.01 -0.07 -0.03 47 6 0.01 -0.04 -0.02 0.00 -0.02 0.02 0.00 0.01 0.00 48 1 -0.02 -0.11 -0.04 -0.08 0.00 -0.16 0.01 0.05 0.02 49 6 0.03 0.02 0.00 0.14 0.03 -0.04 -0.02 -0.01 0.01 50 1 0.00 -0.15 -0.01 0.00 0.01 -0.03 -0.01 0.05 0.00 51 1 0.01 0.24 0.02 0.02 0.08 0.03 0.00 -0.07 -0.01 52 1 0.04 -0.10 -0.01 0.15 -0.08 -0.05 -0.02 0.02 0.01 53 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 54 6 0.01 -0.01 -0.02 -0.02 -0.03 0.09 -0.06 -0.10 0.29 55 6 0.01 0.01 0.02 -0.05 -0.01 -0.07 -0.17 -0.04 -0.25 56 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.00 -0.05 57 1 -0.03 0.07 0.00 0.00 -0.01 0.11 -0.02 -0.05 0.33 58 6 0.01 -0.02 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.05 59 1 0.01 -0.04 0.03 -0.04 0.00 -0.09 -0.11 0.00 -0.33 60 6 -0.02 0.01 0.00 0.07 0.05 -0.01 0.24 0.14 -0.04 61 1 0.00 -0.01 0.00 -0.02 0.04 -0.02 0.02 0.02 -0.08 62 1 -0.06 0.08 0.01 -0.02 0.04 0.03 0.02 0.04 0.07 63 1 0.02 -0.07 -0.02 0.11 -0.02 -0.03 0.26 0.11 -0.04 88 89 90 A A A Frequencies -- 1023.0271 1031.8340 1034.8595 Red. masses -- 2.9271 1.3091 1.3141 Frc consts -- 1.8049 0.8212 0.8292 IR Inten -- 46.7265 1.9391 2.9839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 4 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 8 8 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.00 0.00 18 1 0.04 0.08 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.01 -0.02 -0.21 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.05 -0.03 -0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 22 1 -0.06 0.18 0.08 0.01 -0.01 0.00 -0.01 0.00 0.00 23 1 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.02 -0.02 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 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 28 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.04 -0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.03 0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.07 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.08 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 37 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 38 6 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.11 -0.33 -0.13 -0.03 0.07 0.03 0.03 -0.08 -0.03 41 1 0.05 -0.37 -0.19 -0.01 0.07 0.04 0.02 -0.09 -0.04 42 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.04 0.00 0.22 0.00 0.00 -0.01 0.00 0.03 0.00 44 6 -0.14 -0.02 -0.16 0.00 0.00 0.00 0.00 0.03 0.01 45 6 -0.03 -0.02 -0.05 0.00 -0.01 0.00 0.00 -0.08 -0.01 46 1 0.02 -0.20 0.21 0.00 -0.01 -0.01 0.00 -0.22 -0.04 47 6 -0.01 0.03 0.07 0.00 -0.01 -0.01 0.00 -0.08 -0.01 48 1 -0.07 0.18 -0.23 0.00 -0.02 0.01 0.00 -0.22 0.00 49 6 0.18 0.01 -0.06 0.00 0.01 0.00 0.00 0.10 0.01 50 1 0.01 0.14 -0.07 0.00 0.04 0.01 -0.03 0.49 0.08 51 1 0.03 -0.18 0.04 0.00 0.05 0.00 -0.03 0.48 0.05 52 1 0.18 0.04 -0.07 0.00 -0.06 0.00 0.02 -0.60 -0.08 53 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 0.02 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 55 6 0.03 0.00 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 56 6 0.00 0.01 0.01 -0.04 0.08 0.01 0.00 -0.01 0.00 57 1 0.00 0.01 -0.06 -0.11 0.22 0.06 0.01 -0.02 -0.01 58 6 0.00 0.02 -0.01 -0.03 0.06 0.02 0.00 0.00 0.00 59 1 0.02 0.02 0.04 -0.06 0.15 0.00 0.01 -0.01 0.00 60 6 -0.03 -0.04 0.01 0.05 -0.09 -0.02 0.00 0.01 0.00 61 1 0.02 -0.06 0.00 0.25 -0.46 -0.10 -0.02 0.04 0.01 62 1 0.04 -0.06 -0.02 0.21 -0.39 -0.07 -0.01 0.03 0.00 63 1 -0.09 0.06 0.04 -0.28 0.53 0.10 0.02 -0.04 0.00 91 92 93 A A A Frequencies -- 1059.6363 1061.9753 1062.4502 Red. masses -- 2.1774 2.5935 3.2144 Frc consts -- 1.4405 1.7233 2.1378 IR Inten -- 1.0769 58.5828 197.4434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.05 0.05 -0.04 -0.08 -0.07 2 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.01 0.01 3 6 0.00 0.00 0.00 0.09 -0.16 -0.08 -0.13 0.25 0.12 4 8 0.00 0.00 0.00 -0.04 0.06 0.01 0.06 -0.09 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.02 -0.01 6 8 0.00 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.02 0.01 7 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 -0.02 8 8 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 -0.01 0.00 -0.01 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.03 -0.04 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 12 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.03 0.00 13 6 0.00 0.00 0.00 0.04 0.01 0.01 -0.06 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 17 1 -0.01 0.00 0.00 -0.06 -0.09 -0.07 0.09 0.13 0.11 18 1 0.00 0.01 0.00 0.03 0.18 -0.02 -0.04 -0.27 0.03 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 20 1 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 -0.01 -0.09 21 1 0.00 0.00 0.00 -0.05 -0.02 0.02 0.07 0.04 -0.01 22 1 0.00 0.00 0.00 -0.10 -0.10 -0.04 0.15 0.15 0.06 23 1 0.00 0.00 0.00 0.04 -0.01 0.05 -0.06 0.02 -0.07 24 1 0.00 0.00 0.00 0.03 0.03 -0.02 -0.05 -0.04 0.02 25 1 0.00 0.00 0.00 -0.01 0.02 -0.08 0.01 -0.04 0.12 26 1 0.00 0.00 0.00 0.06 -0.05 -0.04 -0.10 0.08 0.06 27 1 0.00 0.00 0.00 -0.02 0.07 0.04 0.03 -0.12 -0.07 28 1 0.00 0.00 0.00 0.05 0.02 -0.02 -0.08 -0.02 0.03 29 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 0.04 0.02 31 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.03 -0.01 32 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 33 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 34 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.00 -0.01 0.02 0.02 0.00 -0.02 0.00 0.03 0.01 37 6 0.01 0.01 -0.02 0.02 0.00 0.00 0.01 0.02 0.00 38 6 0.00 0.00 0.00 -0.05 0.03 0.00 0.08 -0.05 -0.01 39 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 40 1 -0.01 -0.05 0.00 -0.01 0.11 0.03 0.08 -0.19 -0.09 41 1 0.04 -0.02 -0.03 -0.03 0.06 0.03 0.03 -0.15 -0.07 42 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 6 -0.06 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 -0.01 44 6 -0.04 -0.01 0.06 -0.02 -0.01 0.02 -0.02 0.00 0.02 45 6 0.07 -0.02 0.15 0.02 -0.01 0.06 0.02 -0.01 0.05 46 1 -0.35 -0.01 -0.08 -0.15 0.01 -0.04 -0.13 -0.02 -0.03 47 6 -0.03 0.03 -0.16 -0.02 0.01 -0.06 -0.01 0.01 -0.05 48 1 -0.27 -0.02 0.29 -0.12 0.01 0.13 -0.10 -0.03 0.10 49 6 0.14 0.01 -0.04 0.06 0.00 -0.01 0.05 0.00 -0.01 50 1 -0.17 -0.07 0.42 -0.09 -0.04 0.18 -0.07 -0.01 0.15 51 1 -0.38 -0.02 -0.25 -0.16 -0.02 -0.11 -0.14 0.01 -0.08 52 1 0.15 0.04 -0.04 0.07 0.02 0.00 0.06 0.00 -0.01 53 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 54 6 0.03 0.01 0.01 -0.05 -0.02 -0.03 -0.04 -0.01 -0.03 55 6 0.01 0.01 -0.03 -0.03 -0.03 0.05 -0.02 -0.02 0.04 56 6 -0.03 0.00 -0.08 0.04 0.00 0.14 0.04 0.00 0.11 57 1 0.15 0.07 0.06 -0.29 -0.11 -0.12 -0.21 -0.11 -0.11 58 6 0.01 -0.01 0.08 -0.02 0.02 -0.14 -0.02 0.02 -0.12 59 1 0.11 0.05 -0.11 -0.22 -0.09 0.21 -0.17 -0.08 0.16 60 6 -0.06 -0.03 0.01 0.11 0.06 -0.02 0.09 0.05 -0.01 61 1 0.06 0.07 -0.18 -0.15 -0.16 0.34 -0.13 -0.12 0.28 62 1 0.15 0.07 0.15 -0.29 -0.14 -0.28 -0.23 -0.11 -0.23 63 1 -0.06 -0.04 0.02 0.12 0.08 -0.02 0.09 0.06 0.00 94 95 96 A A A Frequencies -- 1090.6844 1105.0777 1118.4539 Red. masses -- 4.5673 2.8861 1.6686 Frc consts -- 3.2011 2.0766 1.2298 IR Inten -- 266.2493 14.6184 25.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.11 -0.02 0.02 0.03 -0.02 0.03 0.01 2 8 0.02 -0.07 0.02 0.02 -0.03 -0.01 0.02 -0.03 0.00 3 6 -0.06 -0.10 0.05 -0.03 0.02 0.00 -0.01 -0.01 0.01 4 8 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.01 -0.01 -0.06 0.15 0.03 0.00 0.01 0.00 6 8 -0.07 0.01 -0.01 0.04 -0.03 -0.01 0.01 -0.01 0.01 7 6 0.03 0.05 0.07 0.18 -0.14 0.04 -0.06 -0.02 0.00 8 8 -0.06 -0.03 -0.03 -0.12 0.01 -0.04 0.04 0.00 0.01 9 6 0.33 0.05 -0.10 -0.06 0.13 -0.08 -0.01 0.00 0.00 10 8 -0.27 -0.03 0.10 0.04 -0.02 0.02 0.01 0.00 0.00 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 6 0.02 0.01 0.01 0.01 -0.04 0.05 0.00 0.00 -0.02 15 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 16 6 0.01 0.01 0.01 0.00 0.03 -0.01 -0.01 -0.01 0.00 17 1 0.39 0.38 0.09 -0.04 -0.04 -0.02 0.01 0.03 0.00 18 1 -0.06 -0.21 0.09 0.04 0.08 -0.01 -0.01 0.02 0.01 19 1 0.09 0.08 -0.10 0.01 0.31 -0.18 0.02 0.04 -0.03 20 1 -0.19 -0.03 0.31 0.20 -0.06 0.30 -0.06 -0.02 -0.01 21 1 0.20 -0.01 -0.02 -0.24 0.09 0.41 0.01 0.02 0.03 22 1 0.15 -0.05 -0.14 0.31 -0.36 -0.18 0.02 0.01 0.00 23 1 0.05 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.07 0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.01 25 1 -0.01 0.02 -0.11 0.00 0.00 0.01 0.00 0.00 -0.02 26 1 0.07 -0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.01 27 1 -0.04 0.12 0.12 0.00 -0.01 -0.01 0.00 0.01 0.01 28 1 0.11 -0.06 -0.08 0.00 -0.01 0.00 0.01 -0.01 -0.01 29 1 -0.01 0.04 0.03 -0.04 -0.04 0.00 0.01 0.00 -0.01 30 1 -0.02 0.02 -0.01 0.01 0.08 0.07 0.00 -0.02 -0.01 31 1 -0.02 -0.06 -0.04 -0.01 -0.03 0.04 0.01 0.03 0.00 32 1 0.02 -0.03 -0.01 -0.08 -0.01 0.02 0.01 0.01 0.00 33 1 -0.06 0.03 0.00 -0.09 0.00 0.06 0.02 0.00 -0.02 34 1 0.01 -0.02 -0.02 0.08 -0.06 0.00 -0.03 0.02 0.00 35 8 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 36 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 38 6 0.05 0.01 0.02 -0.02 -0.13 -0.06 0.00 -0.01 0.00 39 8 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 40 1 0.00 -0.04 -0.02 0.03 -0.06 -0.02 -0.11 -0.07 -0.05 41 1 0.01 -0.02 -0.01 0.02 -0.09 -0.04 -0.14 -0.02 -0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.04 43 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 -0.05 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.03 46 1 -0.02 0.00 0.00 0.04 -0.01 0.00 0.28 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 48 1 0.00 0.03 0.00 -0.02 -0.05 0.02 -0.25 -0.02 0.17 49 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.05 50 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.16 -0.01 0.07 51 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.19 0.00 -0.01 52 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.11 -0.05 0.35 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.04 54 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.04 -0.05 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.03 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.04 57 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.30 0.14 0.05 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 59 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.27 -0.13 0.15 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.06 61 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.18 -0.11 0.08 62 1 0.00 0.00 -0.01 0.01 0.01 0.00 0.17 0.07 0.01 63 1 0.00 0.00 0.01 0.00 0.00 0.01 0.09 -0.03 0.43 97 98 99 A A A Frequencies -- 1119.3668 1119.9737 1126.6080 Red. masses -- 2.3615 2.3306 5.2253 Frc consts -- 1.7434 1.7224 3.9076 IR Inten -- 104.0731 137.0366 181.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 -0.02 0.08 -0.09 -0.03 0.24 -0.19 -0.11 2 8 -0.05 0.09 0.01 -0.05 0.09 0.01 -0.15 0.23 0.04 3 6 0.03 0.02 -0.02 0.03 0.02 -0.02 -0.01 -0.09 0.06 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.02 5 6 0.00 -0.05 0.01 0.00 -0.05 0.01 -0.08 0.12 -0.05 6 8 -0.03 0.02 -0.02 -0.03 0.02 -0.02 0.10 -0.04 0.03 7 6 0.14 0.05 -0.01 0.13 0.05 -0.01 -0.18 -0.09 0.05 8 8 -0.11 -0.01 -0.03 -0.10 -0.01 -0.02 0.14 0.01 0.02 9 6 0.02 -0.02 0.02 0.03 -0.02 0.02 0.07 0.07 -0.07 10 8 -0.03 -0.01 0.00 -0.04 -0.01 0.00 -0.06 -0.01 0.04 11 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 -0.04 -0.02 12 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.03 -0.04 0.03 13 6 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.04 -0.03 0.04 14 6 0.00 -0.01 0.04 0.00 0.00 0.04 0.01 -0.01 -0.04 15 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 0.01 0.00 16 6 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.04 -0.02 0.00 17 1 -0.04 -0.08 -0.01 -0.02 -0.07 0.00 0.13 -0.04 0.03 18 1 0.02 -0.05 -0.03 0.03 -0.06 -0.03 0.24 -0.21 -0.07 19 1 -0.06 -0.12 0.09 -0.06 -0.13 0.09 0.02 0.26 -0.21 20 1 0.14 0.06 0.00 0.12 0.05 -0.03 -0.25 -0.12 0.11 21 1 -0.02 -0.07 -0.09 0.00 -0.07 -0.10 0.00 0.09 0.21 22 1 -0.08 0.00 0.01 -0.08 0.03 0.02 0.23 -0.06 -0.08 23 1 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.06 0.04 0.09 24 1 -0.03 0.00 -0.04 -0.04 0.00 -0.05 -0.10 0.04 -0.21 25 1 0.00 0.00 0.05 0.00 0.00 0.05 0.01 0.05 0.13 26 1 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 0.01 -0.09 -0.13 27 1 0.01 -0.03 -0.03 0.01 -0.03 -0.03 0.03 -0.06 -0.11 28 1 -0.03 0.02 0.03 -0.03 0.03 0.03 -0.08 0.11 0.08 29 1 -0.03 -0.01 0.01 -0.03 0.00 0.01 0.04 -0.02 -0.03 30 1 0.00 0.04 0.03 0.00 0.04 0.02 0.02 -0.06 -0.02 31 1 -0.03 -0.08 -0.02 -0.02 -0.07 -0.02 0.05 0.14 0.06 32 1 -0.03 -0.03 0.01 -0.02 -0.02 0.01 0.00 0.05 0.01 33 1 -0.04 -0.01 0.04 -0.04 0.00 0.03 0.07 -0.01 -0.04 34 1 0.08 -0.05 0.00 0.07 -0.05 0.00 -0.11 0.08 0.02 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 36 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 37 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 38 6 0.00 0.04 0.01 0.00 0.04 0.01 -0.03 -0.08 -0.02 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 40 1 -0.02 0.04 0.03 -0.06 -0.05 -0.04 0.01 0.00 0.00 41 1 -0.08 0.02 0.00 -0.01 0.02 0.01 0.01 -0.04 -0.02 42 6 -0.03 0.00 -0.02 0.04 0.00 0.04 -0.01 0.00 0.00 43 6 -0.04 -0.01 0.03 0.07 0.01 -0.06 0.00 0.00 0.00 44 6 0.05 0.00 0.01 -0.09 -0.01 -0.01 0.01 0.00 0.00 45 6 0.04 0.00 0.02 -0.07 0.00 -0.04 0.01 0.00 0.00 46 1 -0.22 0.00 0.00 0.36 0.02 0.00 -0.02 -0.01 0.00 47 6 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.00 0.00 0.00 48 1 0.20 0.02 -0.15 -0.34 -0.01 0.24 0.03 -0.01 -0.02 49 6 -0.02 0.00 -0.04 0.03 -0.01 0.07 0.00 0.00 0.00 50 1 0.14 0.01 -0.07 -0.22 -0.02 0.11 0.02 0.00 -0.01 51 1 -0.11 0.00 0.01 0.20 -0.01 -0.01 -0.02 0.00 0.00 52 1 -0.09 0.03 -0.27 0.15 -0.06 0.45 -0.01 0.00 -0.04 53 6 0.03 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.00 54 6 0.06 0.04 -0.04 -0.03 -0.02 0.02 0.00 0.00 0.00 55 6 -0.07 -0.04 -0.02 0.04 0.02 0.01 0.00 0.00 0.00 56 6 -0.05 -0.02 -0.04 0.03 0.01 0.02 0.00 0.00 0.00 57 1 0.29 0.15 0.05 -0.14 -0.07 -0.03 -0.01 0.01 0.00 58 6 0.02 0.02 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 59 1 -0.29 -0.13 0.16 0.15 0.07 -0.09 0.00 0.00 0.00 60 6 0.02 0.00 0.06 -0.01 0.00 -0.03 0.00 0.00 0.00 61 1 -0.21 -0.13 0.10 0.11 0.07 -0.05 0.01 0.01 -0.01 62 1 0.14 0.05 0.00 -0.06 -0.02 0.01 0.01 0.00 0.00 63 1 0.10 -0.03 0.44 -0.05 0.01 -0.22 0.00 0.00 0.01 100 101 102 A A A Frequencies -- 1149.2533 1170.9568 1181.9743 Red. masses -- 2.7996 3.3179 3.4133 Frc consts -- 2.1786 2.6804 2.8096 IR Inten -- 13.5968 106.3920 36.8986 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.06 -0.04 0.06 0.02 0.03 -0.09 2 8 0.00 0.01 -0.01 -0.02 0.04 -0.01 -0.04 0.00 0.04 3 6 -0.03 0.03 -0.03 -0.09 0.01 -0.08 -0.14 -0.13 0.24 4 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.04 -0.01 5 6 0.13 0.10 -0.12 0.23 0.00 0.11 0.01 -0.01 -0.01 6 8 -0.06 0.00 0.01 -0.13 0.01 0.01 -0.01 0.00 0.01 7 6 -0.01 0.13 0.16 0.00 -0.05 -0.10 0.07 0.02 0.01 8 8 0.00 -0.02 -0.01 -0.04 -0.01 0.05 -0.06 0.00 0.00 9 6 -0.02 -0.18 -0.06 0.01 0.08 0.04 -0.10 -0.07 -0.01 10 8 0.06 0.04 -0.01 0.00 -0.01 0.03 0.12 0.01 -0.11 11 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.04 -0.06 0.00 12 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.04 -0.06 0.02 13 6 -0.02 -0.01 0.00 0.03 0.03 0.00 0.10 0.12 -0.02 14 6 0.03 -0.02 0.00 0.00 0.08 -0.15 0.00 0.01 -0.05 15 6 -0.01 0.01 -0.01 0.01 -0.04 0.06 0.01 -0.01 0.02 16 6 -0.01 0.01 0.00 0.01 -0.02 0.08 0.01 0.00 0.03 17 1 -0.07 -0.12 -0.04 0.09 -0.23 -0.12 0.31 0.27 0.10 18 1 0.06 0.10 -0.03 0.09 0.20 -0.07 0.36 -0.24 -0.01 19 1 0.24 0.13 -0.10 0.42 0.16 0.00 0.00 -0.10 0.12 20 1 -0.23 0.13 0.65 0.07 -0.07 -0.33 0.23 0.14 0.07 21 1 0.09 -0.14 -0.26 -0.01 0.08 0.09 0.04 0.01 -0.06 22 1 -0.29 -0.15 -0.08 -0.01 -0.01 0.01 0.06 0.03 0.02 23 1 -0.02 0.01 -0.01 0.04 -0.01 0.08 0.09 -0.01 0.23 24 1 -0.02 -0.01 -0.01 0.03 0.04 -0.04 0.09 0.10 -0.11 25 1 0.01 -0.01 0.04 -0.01 0.04 -0.07 -0.03 0.14 -0.10 26 1 -0.03 0.01 0.00 0.06 -0.07 -0.06 0.15 -0.18 -0.16 27 1 0.01 -0.04 -0.04 -0.02 0.07 0.02 -0.04 0.18 0.01 28 1 -0.03 0.00 0.02 0.05 0.03 -0.01 0.12 0.13 0.00 29 1 0.00 -0.03 -0.02 0.05 0.22 0.08 0.02 0.09 0.03 30 1 0.01 0.02 0.03 -0.11 -0.07 -0.13 -0.03 -0.03 -0.05 31 1 0.01 0.04 0.05 0.00 -0.01 -0.19 0.00 0.01 -0.06 32 1 -0.03 0.01 0.01 0.27 -0.10 -0.07 0.09 -0.05 -0.03 33 1 -0.04 0.01 0.01 -0.05 0.13 -0.15 -0.04 0.05 -0.04 34 1 0.00 0.00 0.00 -0.17 0.05 -0.10 -0.05 0.01 -0.04 35 8 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 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 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 6 -0.05 -0.09 -0.08 -0.05 -0.10 -0.08 -0.01 0.02 0.03 39 8 -0.02 0.00 0.06 -0.01 0.01 0.05 0.01 0.00 -0.05 40 1 -0.02 0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 41 1 0.00 -0.03 -0.01 0.01 -0.03 -0.02 0.01 0.00 0.00 42 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.03 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 103 104 105 A A A Frequencies -- 1185.5546 1187.2244 1195.5519 Red. masses -- 1.1251 1.1187 2.3141 Frc consts -- 0.9317 0.9290 1.9488 IR Inten -- 0.6090 0.6344 36.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.04 -0.03 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.04 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.08 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.10 17 1 0.01 0.01 0.00 0.00 0.00 0.00 0.22 -0.15 -0.09 18 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.10 -0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.06 0.15 20 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.30 -0.15 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.11 -0.03 0.16 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.08 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.09 -0.16 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.13 -0.09 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.19 0.07 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.08 -0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.28 -0.09 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.11 0.15 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.09 0.17 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.13 0.08 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.16 0.17 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.07 0.12 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 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 0.01 -0.01 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.19 0.00 0.05 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.05 0.00 0.01 0.00 0.00 0.00 48 1 -0.01 0.00 0.01 -0.12 0.00 0.12 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 -0.02 0.01 -0.06 0.00 0.00 0.00 50 1 -0.01 0.00 0.01 -0.34 -0.06 0.37 0.00 0.00 0.00 51 1 0.01 0.00 0.01 0.47 0.00 0.10 -0.01 0.00 0.00 52 1 -0.01 0.00 -0.02 -0.20 0.08 -0.63 0.00 0.00 0.01 53 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.18 0.07 0.08 -0.01 0.00 -0.01 0.01 0.00 0.00 58 6 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.10 -0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.34 -0.24 0.33 0.01 0.01 -0.01 0.00 0.00 0.00 62 1 0.39 0.17 0.16 -0.02 -0.01 -0.01 0.01 0.00 0.00 63 1 -0.14 0.05 -0.64 0.01 0.00 0.02 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1208.6929 1209.5116 1214.6540 Red. masses -- 2.7087 1.1317 1.1318 Frc consts -- 2.3315 0.9754 0.9838 IR Inten -- 86.5530 20.0544 6.0468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.15 -0.09 0.00 0.01 0.00 0.00 0.01 -0.01 4 8 -0.01 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 0.07 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.15 0.06 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.01 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.26 -0.26 -0.14 0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 -0.19 0.15 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.00 19 1 -0.33 0.02 -0.18 -0.01 0.00 0.00 -0.03 0.00 -0.01 20 1 0.18 0.13 0.06 0.01 0.01 0.00 0.00 0.00 0.01 21 1 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.02 0.01 0.00 22 1 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 23 1 0.15 -0.05 0.15 0.01 0.00 0.00 0.01 0.00 0.01 24 1 0.16 0.08 0.04 0.01 0.00 0.00 0.01 0.00 0.00 25 1 -0.04 0.07 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.01 26 1 0.17 -0.14 -0.07 0.01 0.00 0.00 0.01 -0.01 -0.01 27 1 -0.08 0.25 0.13 0.00 0.01 0.01 0.00 0.01 0.00 28 1 0.16 0.10 -0.04 0.01 0.00 0.00 0.01 0.01 0.00 29 1 0.05 0.13 0.04 0.00 0.01 0.00 0.00 0.00 0.00 30 1 -0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.03 0.08 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.12 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.06 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 34 1 -0.13 0.04 -0.07 0.00 0.00 0.00 -0.01 0.01 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 38 6 0.09 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 39 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.05 -0.01 -0.01 0.07 0.03 0.02 0.07 0.02 0.01 41 1 -0.02 0.01 0.01 0.12 0.00 -0.01 0.07 0.02 0.00 42 6 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 43 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.02 0.00 0.00 44 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.02 0.00 0.02 45 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.02 0.00 -0.01 46 1 -0.02 0.00 -0.01 0.51 0.01 0.11 -0.16 0.00 -0.03 47 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.02 0.00 0.00 48 1 0.00 0.01 0.00 0.32 0.05 -0.34 -0.16 -0.02 0.16 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.26 -0.05 0.29 0.15 0.03 -0.16 51 1 0.00 0.00 0.00 -0.40 0.00 -0.10 0.22 0.00 0.04 52 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 0.00 0.01 53 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 54 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.04 0.02 0.02 55 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.03 -0.03 56 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.03 57 1 -0.06 -0.03 -0.03 0.18 0.08 0.08 0.39 0.17 0.17 58 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 59 1 -0.05 -0.03 0.04 0.13 0.08 -0.12 0.32 0.19 -0.28 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 61 1 0.03 0.02 -0.03 -0.11 -0.08 0.11 -0.24 -0.17 0.23 62 1 0.05 0.02 0.02 -0.16 -0.07 -0.07 -0.41 -0.17 -0.17 63 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 109 110 111 A A A Frequencies -- 1225.6271 1241.4911 1243.2962 Red. masses -- 2.9024 2.9010 2.7858 Frc consts -- 2.5688 2.6344 2.5372 IR Inten -- 0.8729 189.0229 147.0633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.03 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 0.00 -0.01 6 8 0.00 0.00 0.00 -0.01 -0.07 0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.01 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.03 -0.06 12 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.06 0.04 -0.12 13 6 0.00 0.00 0.00 0.02 -0.02 0.05 0.13 -0.09 0.31 14 6 0.00 0.00 0.00 0.14 0.31 0.11 -0.01 -0.05 -0.01 15 6 0.00 0.00 0.00 -0.05 -0.06 -0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 -0.06 -0.13 -0.04 0.01 0.02 0.01 17 1 -0.02 0.01 0.01 -0.03 0.02 0.02 -0.20 0.11 0.10 18 1 0.02 -0.02 0.00 0.03 -0.01 0.00 0.10 -0.06 -0.01 19 1 0.01 -0.01 0.01 -0.19 0.02 -0.08 0.07 -0.04 0.07 20 1 0.00 0.00 -0.01 -0.03 -0.03 -0.03 0.02 0.01 -0.04 21 1 -0.06 -0.04 0.00 0.02 0.02 0.01 -0.09 -0.06 0.01 22 1 0.05 0.02 0.01 -0.04 -0.03 -0.02 0.13 0.07 0.02 23 1 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 -0.04 -0.27 24 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.06 0.06 -0.15 25 1 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.30 26 1 0.00 0.00 0.00 0.03 0.01 0.04 0.20 0.07 0.26 27 1 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.06 -0.09 0.32 28 1 0.00 0.00 0.00 0.04 -0.06 -0.04 0.23 -0.39 -0.27 29 1 0.00 0.00 0.00 0.09 -0.22 -0.12 -0.01 0.03 0.01 30 1 0.00 0.00 0.00 0.04 -0.30 -0.19 0.00 0.04 0.03 31 1 0.00 0.00 0.00 -0.04 -0.06 -0.12 0.01 0.02 0.03 32 1 0.00 0.00 0.00 0.12 0.35 0.02 -0.03 -0.04 0.00 33 1 0.00 0.00 0.00 0.47 -0.16 -0.13 -0.07 0.02 0.02 34 1 0.00 0.00 0.00 -0.12 0.23 0.27 0.01 -0.03 -0.04 35 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 6 0.02 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 38 6 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.01 39 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 40 1 -0.29 -0.14 0.08 0.04 0.01 0.01 -0.02 0.00 -0.01 41 1 0.17 0.04 -0.11 0.03 0.00 0.00 -0.02 0.00 0.00 42 6 -0.22 -0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 43 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.33 -0.01 0.10 0.03 0.00 0.01 -0.02 0.00 -0.01 47 6 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 49 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.25 0.03 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.21 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 52 1 0.02 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 53 6 0.22 0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.04 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.05 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.44 -0.17 -0.22 -0.01 0.00 0.00 0.01 0.01 0.00 58 6 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.06 -0.03 0.07 -0.01 -0.01 0.01 0.01 0.01 -0.01 60 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.22 -0.13 0.10 0.01 0.01 -0.01 -0.01 -0.01 0.01 62 1 -0.13 -0.07 0.02 0.02 0.01 0.01 -0.01 -0.01 -0.01 63 1 -0.01 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1254.0747 1261.0603 1272.9548 Red. masses -- 1.4511 1.6217 1.3391 Frc consts -- 1.3446 1.5194 1.2785 IR Inten -- 24.1953 87.4598 22.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.03 0.00 -0.04 2 8 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.05 3 6 -0.06 -0.01 0.00 0.08 0.02 0.00 0.07 0.06 -0.04 4 8 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 -0.04 -0.01 0.04 0.03 0.01 -0.04 -0.01 -0.01 0.03 6 8 0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 7 6 0.01 -0.03 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.01 0.04 -0.01 0.00 -0.04 0.02 0.00 0.04 10 8 -0.01 0.02 -0.03 -0.01 -0.01 0.03 -0.02 0.00 -0.01 11 6 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 12 6 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.02 -0.01 0.01 13 6 -0.02 0.00 0.05 0.03 0.00 -0.05 0.05 0.03 -0.04 14 6 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 -0.05 -0.04 -0.15 0.07 0.06 -0.54 0.19 0.17 18 1 -0.07 0.07 0.00 0.10 -0.10 0.00 0.57 -0.25 -0.04 19 1 -0.05 0.13 -0.16 0.05 -0.12 0.15 0.03 0.16 -0.17 20 1 0.05 0.04 0.17 -0.03 -0.04 -0.16 0.01 0.01 0.05 21 1 0.41 0.29 -0.01 -0.29 -0.20 0.01 0.19 0.13 0.00 22 1 -0.41 -0.20 -0.05 0.35 0.17 0.04 -0.27 -0.10 -0.02 23 1 -0.03 0.01 -0.03 0.04 -0.01 0.02 0.04 -0.01 0.04 24 1 -0.04 0.00 -0.05 0.05 0.00 0.06 0.05 0.02 0.03 25 1 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.03 26 1 0.01 0.01 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.01 27 1 0.01 -0.06 0.01 -0.01 0.07 0.01 -0.02 0.08 0.01 28 1 0.01 -0.07 -0.03 0.00 0.07 0.02 0.04 0.07 0.01 29 1 -0.02 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 30 1 -0.01 0.03 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 31 1 0.00 -0.01 0.00 0.01 0.03 0.01 0.00 0.00 0.00 32 1 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 33 1 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 34 1 0.02 -0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 -0.01 0.02 0.01 -0.02 0.00 0.00 0.00 37 6 0.00 0.02 -0.04 0.01 0.02 -0.04 0.00 0.00 0.00 38 6 0.04 0.01 0.03 -0.04 0.00 -0.03 -0.03 -0.02 -0.02 39 8 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 40 1 0.37 0.11 0.06 0.43 0.16 0.07 -0.02 -0.01 0.00 41 1 0.31 0.02 -0.02 0.37 0.02 -0.02 -0.05 0.00 0.00 42 6 -0.08 -0.01 -0.03 -0.09 -0.01 -0.03 0.01 0.00 0.00 43 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 44 6 -0.02 -0.01 0.03 -0.03 -0.01 0.04 0.00 0.00 0.00 45 6 0.01 0.00 0.02 0.02 0.00 0.02 0.00 0.00 0.00 46 1 0.15 -0.01 0.05 0.15 -0.01 0.06 -0.02 0.00 -0.01 47 6 0.03 0.00 -0.01 0.03 0.00 -0.02 0.00 0.00 0.00 48 1 -0.06 0.00 0.07 -0.07 0.01 0.08 0.01 0.00 -0.01 49 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 0.12 0.01 -0.09 0.14 0.02 -0.11 -0.02 0.00 0.01 51 1 0.07 0.00 -0.01 0.11 0.00 0.00 -0.01 0.00 0.00 52 1 0.02 0.00 0.06 0.02 0.00 0.06 0.00 0.00 0.00 53 6 -0.05 -0.02 -0.03 -0.08 -0.04 -0.04 0.01 0.00 0.01 54 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 55 6 -0.03 -0.02 0.03 -0.03 -0.03 0.04 0.00 0.00 0.00 56 6 0.01 0.00 0.02 0.01 0.00 0.03 0.00 0.00 0.00 57 1 0.05 0.01 0.04 0.10 0.04 0.07 -0.02 0.00 -0.01 58 6 0.02 0.01 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 59 1 -0.09 -0.04 0.07 -0.09 -0.04 0.08 0.01 0.00 -0.01 60 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 1 0.10 0.07 -0.07 0.14 0.09 -0.09 -0.01 -0.01 0.01 62 1 0.11 0.05 0.02 0.12 0.05 0.02 -0.01 -0.01 0.00 63 1 0.02 0.00 0.05 0.02 0.00 0.06 0.00 0.00 -0.01 115 116 117 A A A Frequencies -- 1292.1163 1297.8215 1305.6095 Red. masses -- 2.5054 2.4871 3.2582 Frc consts -- 2.4645 2.4682 3.2723 IR Inten -- 225.7526 92.8838 113.9130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.03 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.07 -0.02 -0.10 -0.01 -0.01 0.01 0.00 0.00 0.00 4 8 0.04 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.02 0.03 -0.02 0.02 0.00 -0.01 0.01 6 8 0.00 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 9 6 0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 10 8 0.01 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 11 6 0.05 -0.08 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.13 0.22 0.12 0.01 -0.03 -0.02 -0.01 0.01 0.00 14 6 0.03 -0.02 -0.01 0.30 -0.13 -0.03 0.03 -0.01 0.00 15 6 -0.01 0.01 0.00 -0.11 0.04 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 17 1 -0.23 -0.01 0.03 0.02 0.01 0.00 0.00 -0.01 0.00 18 1 0.37 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.15 0.08 -0.22 -0.10 0.02 -0.02 0.03 -0.05 20 1 -0.11 -0.08 -0.06 0.07 -0.02 -0.19 0.01 0.01 -0.01 21 1 -0.21 -0.15 -0.02 0.15 0.14 0.05 0.00 -0.01 -0.01 22 1 0.08 -0.01 -0.02 -0.13 -0.10 -0.04 -0.03 -0.02 -0.01 23 1 -0.21 0.10 0.13 0.02 -0.01 -0.02 -0.01 0.00 0.01 24 1 -0.11 0.05 -0.31 0.01 -0.01 0.04 0.00 0.00 -0.01 25 1 0.02 0.24 0.10 0.00 -0.03 0.00 0.00 0.01 0.00 26 1 0.11 -0.15 -0.23 -0.02 0.02 0.03 0.00 -0.01 -0.01 27 1 0.04 -0.21 -0.22 0.00 0.02 0.02 0.00 -0.01 -0.01 28 1 0.12 -0.21 -0.09 -0.02 0.03 0.01 0.00 -0.01 0.00 29 1 0.03 0.01 -0.01 0.24 0.00 -0.14 0.03 0.00 -0.02 30 1 0.03 -0.03 0.01 0.21 -0.16 0.13 0.02 -0.02 0.02 31 1 0.01 0.04 0.02 0.08 0.32 0.19 0.01 0.03 0.02 32 1 -0.02 0.01 0.01 -0.28 0.17 0.14 -0.03 0.03 0.02 33 1 -0.04 0.02 -0.01 -0.34 0.10 -0.02 -0.04 0.01 0.00 34 1 -0.04 0.02 -0.01 -0.25 0.23 0.01 -0.03 0.03 0.00 35 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.14 0.06 -0.03 37 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.14 0.03 -0.02 38 6 0.09 0.06 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 39 8 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 0.03 0.02 0.01 0.03 0.00 0.01 -0.30 -0.09 -0.13 41 1 0.02 0.02 0.01 -0.03 0.01 0.00 -0.17 -0.04 -0.08 42 6 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.14 -0.04 0.18 43 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 -0.04 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 0.01 -0.02 46 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 -0.07 48 1 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.24 0.04 -0.29 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 50 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 0.00 0.01 51 1 -0.01 0.00 0.00 -0.05 0.00 0.00 0.41 0.02 0.01 52 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.07 53 6 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.13 -0.10 0.16 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.05 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 56 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 0.04 -0.01 57 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.02 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.08 59 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.25 0.16 -0.26 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 61 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.04 62 1 0.00 0.00 0.00 -0.03 -0.01 0.00 0.33 0.17 0.07 63 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.08 118 119 120 A A A Frequencies -- 1323.2894 1331.2952 1336.6868 Red. masses -- 1.6714 1.8629 1.7845 Frc consts -- 1.7244 1.9453 1.8786 IR Inten -- 17.0244 10.6924 6.0720 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 2 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 3 6 0.11 0.04 0.04 -0.01 0.00 -0.01 -0.12 -0.05 -0.09 4 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.01 5 6 0.01 -0.04 0.03 0.00 -0.01 0.01 0.02 -0.01 -0.04 6 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.06 0.00 0.04 0.00 0.01 0.00 -0.08 -0.05 0.08 8 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.03 9 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.04 10 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.04 11 6 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 6 -0.03 0.11 0.04 0.00 -0.01 0.00 0.00 -0.07 -0.02 14 6 0.02 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 0.05 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 17 1 0.00 -0.05 -0.03 -0.01 0.00 0.00 -0.02 0.02 0.02 18 1 -0.35 -0.03 0.08 0.04 0.00 -0.01 0.39 0.05 -0.09 19 1 0.31 0.29 -0.29 0.01 0.06 -0.08 0.07 -0.07 0.06 20 1 0.52 0.30 -0.15 -0.02 0.00 -0.01 0.71 0.34 -0.21 21 1 0.10 0.04 0.00 -0.07 -0.06 -0.02 0.08 0.05 0.05 22 1 0.11 0.15 0.05 -0.02 -0.01 0.00 0.10 0.05 -0.01 23 1 -0.08 0.04 0.07 0.00 0.00 0.00 0.04 -0.02 -0.04 24 1 0.00 0.03 -0.10 0.00 0.00 0.01 -0.02 -0.03 0.05 25 1 0.00 0.13 0.03 0.00 -0.01 0.00 0.00 -0.10 -0.01 26 1 0.08 -0.08 -0.12 -0.01 0.01 0.01 -0.07 0.06 0.08 27 1 0.01 -0.08 -0.11 0.00 0.00 0.01 0.00 0.04 0.07 28 1 0.09 -0.09 -0.05 -0.01 0.01 0.00 -0.08 0.05 0.04 29 1 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.04 -0.04 0.00 30 1 0.01 0.01 0.03 0.00 0.00 0.01 0.01 0.01 0.00 31 1 0.00 0.00 0.03 0.00 0.01 0.00 -0.02 -0.05 0.02 32 1 -0.04 0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.02 33 1 0.00 -0.03 0.03 -0.01 0.00 0.00 0.05 -0.05 0.05 34 1 0.02 0.02 0.04 -0.01 0.01 0.00 0.07 -0.03 0.04 35 8 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 36 6 -0.01 0.00 0.00 -0.03 0.06 -0.13 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.03 -0.05 0.13 0.00 0.00 0.00 38 6 -0.07 -0.06 0.02 0.00 0.00 0.01 0.08 0.03 0.01 39 8 0.03 0.00 -0.04 0.01 0.00 -0.01 -0.02 0.00 0.02 40 1 0.00 0.00 0.00 -0.50 -0.08 -0.22 0.02 0.01 0.01 41 1 0.01 -0.01 0.00 0.60 -0.03 0.18 -0.02 0.01 0.00 42 6 0.00 0.00 0.00 -0.02 0.01 -0.11 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.04 -0.01 0.05 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.11 -0.01 0.04 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.06 0.00 0.03 0.00 0.00 0.00 48 1 -0.01 0.00 0.01 -0.11 -0.02 0.13 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.13 0.02 -0.14 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.20 -0.01 -0.03 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 53 6 0.00 0.00 -0.01 0.01 -0.02 0.07 0.00 0.00 0.01 54 6 0.00 0.00 0.00 -0.01 0.00 -0.02 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 0.03 0.02 -0.03 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 59 1 -0.01 0.00 0.01 0.08 0.05 -0.09 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.09 -0.07 0.08 0.00 0.00 0.00 62 1 -0.01 -0.01 0.00 0.16 0.07 0.05 0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 -0.01 121 122 123 A A A Frequencies -- 1340.0636 1347.6010 1360.5599 Red. masses -- 1.5872 2.8288 2.1806 Frc consts -- 1.6793 3.0268 2.3783 IR Inten -- 14.8196 26.2947 13.6728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.02 0.02 -0.01 0.00 0.00 0.00 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 6 0.01 0.07 -0.10 0.00 -0.02 0.04 0.00 0.00 0.00 6 8 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 -0.09 0.01 0.01 0.04 -0.01 0.00 -0.01 -0.01 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.03 0.05 0.02 0.01 -0.01 -0.01 0.00 0.00 19 1 0.13 -0.41 0.61 -0.07 0.15 -0.23 0.02 -0.02 0.04 20 1 0.12 -0.03 0.02 -0.08 -0.01 0.00 0.02 0.01 0.03 21 1 0.36 0.34 0.17 -0.11 -0.10 -0.06 0.01 0.01 0.01 22 1 -0.12 -0.07 -0.03 0.09 0.06 0.02 -0.02 -0.01 0.00 23 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.04 -0.04 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 27 1 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 28 1 0.05 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 30 1 -0.01 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 31 1 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 32 1 0.04 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 33 1 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.04 -0.02 0.05 0.02 0.00 0.01 37 6 -0.01 0.00 0.01 -0.07 0.01 -0.05 0.03 0.00 0.00 38 6 -0.02 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 39 8 -0.02 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 40 1 0.03 0.01 0.00 0.53 0.16 0.16 -0.15 -0.05 -0.02 41 1 -0.01 0.00 0.01 -0.45 0.03 -0.07 -0.19 -0.01 -0.02 42 6 0.00 0.00 -0.02 0.02 0.02 -0.11 -0.03 0.00 -0.02 43 6 0.01 0.00 0.00 0.09 0.00 0.02 0.15 0.01 0.01 44 6 0.00 0.00 0.01 -0.04 -0.01 0.04 -0.13 -0.02 0.10 45 6 -0.01 0.00 0.01 -0.06 -0.01 0.05 -0.06 -0.01 0.06 46 1 0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.50 -0.02 -0.14 47 6 0.01 0.00 0.01 0.07 0.00 0.03 0.09 0.00 0.00 48 1 -0.02 -0.01 0.02 -0.04 0.01 0.04 0.36 0.07 -0.41 49 6 0.00 0.00 -0.01 -0.02 0.01 -0.07 -0.05 0.02 -0.15 50 1 0.01 0.00 -0.02 0.01 0.00 -0.03 -0.10 -0.02 0.10 51 1 -0.06 0.00 -0.01 -0.16 -0.01 -0.02 0.19 0.00 0.02 52 1 0.00 0.00 0.01 0.03 -0.01 0.12 0.12 -0.04 0.35 53 6 0.01 -0.01 0.05 0.01 -0.02 0.14 -0.02 0.00 -0.03 54 6 -0.02 -0.01 -0.01 -0.12 -0.06 -0.05 0.05 0.02 0.01 55 6 0.02 0.01 -0.02 0.09 0.06 -0.07 -0.04 -0.03 0.03 56 6 0.02 0.02 -0.02 0.08 0.06 -0.07 -0.03 -0.02 0.03 57 1 -0.02 -0.01 -0.01 0.14 0.07 0.07 -0.11 -0.05 -0.06 58 6 -0.03 -0.01 -0.02 -0.11 -0.05 -0.05 0.04 0.02 0.01 59 1 0.02 0.01 -0.02 -0.06 -0.05 0.07 0.12 0.07 -0.12 60 6 0.01 0.00 0.03 0.03 -0.01 0.13 -0.01 0.00 -0.06 61 1 -0.04 -0.03 0.04 -0.05 -0.04 0.05 0.01 0.01 0.00 62 1 0.06 0.03 0.02 0.11 0.06 0.04 0.00 0.00 -0.01 63 1 -0.01 0.00 -0.03 -0.05 0.02 -0.22 0.02 -0.01 0.10 124 125 126 A A A Frequencies -- 1371.4518 1378.7523 1380.0334 Red. masses -- 1.3639 1.5663 1.4796 Frc consts -- 1.5115 1.7543 1.6603 IR Inten -- 20.8322 7.1755 6.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.04 0.02 -0.03 -0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.02 -0.12 -0.03 -0.06 -0.01 -0.01 -0.01 6 8 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.02 0.01 0.04 0.01 0.01 0.02 8 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.02 0.04 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 17 1 0.02 0.00 0.00 -0.07 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 19 1 -0.17 0.01 -0.09 0.77 0.06 0.26 0.07 0.02 0.00 20 1 0.01 0.02 0.02 -0.09 -0.10 -0.12 -0.04 -0.04 -0.07 21 1 0.03 0.02 0.01 -0.15 -0.12 -0.07 -0.02 -0.02 -0.01 22 1 0.07 0.06 0.02 -0.17 -0.20 -0.07 0.00 -0.03 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 29 1 -0.01 -0.01 0.00 0.04 0.08 -0.01 0.00 0.01 0.00 30 1 0.01 -0.01 -0.01 -0.04 0.06 0.06 -0.01 0.01 0.00 31 1 -0.01 -0.02 0.00 0.06 0.10 -0.01 0.01 0.01 0.00 32 1 0.01 -0.02 -0.01 -0.03 0.08 0.04 0.00 0.00 0.00 33 1 0.01 -0.01 0.01 -0.07 0.02 -0.04 -0.01 0.00 0.00 34 1 0.01 -0.02 -0.01 -0.06 0.08 0.02 0.00 0.01 0.00 35 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 36 6 0.04 0.00 0.02 0.02 0.00 0.01 -0.08 -0.01 -0.04 37 6 -0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 38 6 -0.01 0.00 -0.02 0.05 -0.04 0.10 0.00 -0.01 0.01 39 8 -0.01 0.00 0.01 0.02 0.00 -0.05 0.00 0.00 -0.01 40 1 0.20 0.06 0.06 0.07 0.01 0.03 0.36 0.15 0.06 41 1 -0.26 0.01 -0.03 -0.17 -0.01 -0.03 0.53 0.05 0.06 42 6 0.01 0.01 -0.04 0.00 0.00 -0.02 0.06 -0.01 0.07 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.01 -0.06 46 1 0.16 0.00 0.04 0.07 0.00 0.02 -0.30 -0.01 -0.06 47 6 0.01 0.00 0.02 0.01 0.00 0.01 -0.07 0.00 -0.01 48 1 -0.14 -0.02 0.15 -0.06 -0.01 0.06 0.14 0.02 -0.14 49 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.06 0.01 -0.07 0.04 0.01 -0.04 -0.21 -0.04 0.20 51 1 -0.16 -0.01 -0.02 -0.07 0.00 -0.01 0.25 0.01 0.06 52 1 -0.03 0.01 -0.09 -0.01 0.00 -0.04 0.05 -0.02 0.16 53 6 -0.01 -0.02 0.06 -0.01 -0.01 0.01 0.06 0.01 0.05 54 6 0.06 0.03 0.01 0.01 0.01 0.00 0.01 0.00 0.01 55 6 -0.06 -0.04 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.05 57 1 -0.38 -0.17 -0.18 -0.06 -0.03 -0.03 -0.20 -0.09 -0.08 58 6 0.01 0.01 -0.01 0.01 0.00 0.00 -0.05 -0.02 -0.01 59 1 0.34 0.21 -0.33 0.08 0.05 -0.07 0.07 0.05 -0.06 60 6 -0.02 0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 61 1 -0.16 -0.11 0.14 -0.02 -0.01 0.02 -0.18 -0.12 0.14 62 1 0.24 0.11 0.08 0.04 0.02 0.01 0.17 0.07 0.08 63 1 0.06 -0.02 0.27 0.01 0.00 0.05 0.03 -0.01 0.14 127 128 129 A A A Frequencies -- 1383.9522 1398.0356 1411.6241 Red. masses -- 1.4584 1.5420 1.4276 Frc consts -- 1.6458 1.7757 1.6760 IR Inten -- 2.1697 9.4871 88.2545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.15 -0.05 0.02 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.02 0.04 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.05 0.10 0.00 0.01 0.00 -0.01 0.01 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 0.02 -0.02 -0.01 0.00 0.02 0.00 0.01 6 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.01 -0.02 -0.15 0.01 0.00 0.00 0.00 0.00 0.01 8 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 8 -0.02 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.04 12 6 0.00 0.00 0.00 -0.01 0.04 0.03 0.01 -0.02 -0.02 13 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.01 0.02 14 6 0.04 0.01 -0.01 0.00 0.01 0.00 -0.04 0.05 0.03 15 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.13 -0.08 16 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.04 -0.01 17 1 -0.07 -0.01 0.00 0.69 0.01 0.00 -0.02 0.01 0.00 18 1 0.06 0.01 -0.01 0.52 0.08 -0.19 -0.05 -0.01 0.01 19 1 0.20 0.00 0.17 0.15 0.05 0.01 -0.12 -0.01 -0.04 20 1 0.04 0.22 0.66 -0.02 -0.01 0.00 0.02 0.00 -0.05 21 1 0.11 0.05 0.02 0.02 0.02 0.02 0.02 0.02 0.01 22 1 0.34 0.42 0.17 -0.02 0.01 0.01 0.00 -0.01 -0.01 23 1 0.00 0.00 -0.01 -0.05 0.00 -0.05 0.06 0.03 0.11 24 1 -0.01 0.00 -0.01 -0.07 -0.01 -0.04 0.06 -0.05 0.09 25 1 0.00 -0.01 -0.02 0.02 -0.02 -0.06 -0.02 -0.01 0.14 26 1 -0.02 0.01 0.01 0.08 -0.05 -0.15 -0.03 0.02 0.07 27 1 0.00 0.02 0.01 0.00 -0.17 -0.10 0.00 0.05 0.06 28 1 -0.01 0.01 0.01 0.05 -0.18 -0.03 -0.04 0.06 0.01 29 1 0.06 0.04 -0.02 0.00 0.05 0.00 -0.01 0.56 0.06 30 1 0.01 0.01 0.04 -0.02 0.04 0.04 -0.04 0.34 0.42 31 1 0.02 0.06 -0.02 0.03 0.04 0.01 0.25 0.31 0.24 32 1 -0.06 0.08 0.06 -0.02 0.03 0.02 -0.05 0.10 0.06 33 1 -0.10 0.04 -0.05 -0.04 0.01 -0.01 -0.12 0.00 -0.02 34 1 -0.08 0.08 0.00 -0.02 0.03 0.00 -0.04 0.11 0.05 35 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.02 -0.01 0.01 -0.01 0.00 -0.04 0.00 0.02 -0.05 39 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 40 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 41 1 0.04 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 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 0.00 130 131 132 A A A Frequencies -- 1412.8605 1418.5975 1419.4511 Red. masses -- 1.4161 1.3793 1.4038 Frc consts -- 1.6655 1.6354 1.6665 IR Inten -- 36.0565 49.0933 43.2592 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.03 -0.02 0.01 0.01 0.00 0.00 2 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 0.14 0.03 -0.03 0.05 0.00 0.00 0.00 12 6 -0.02 0.04 0.05 0.06 -0.10 -0.08 0.00 0.00 0.00 13 6 0.02 -0.03 -0.07 -0.03 0.05 0.03 0.00 0.00 0.00 14 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.07 0.02 0.01 15 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.14 -0.07 -0.02 17 1 -0.14 0.03 0.03 0.15 0.00 0.00 -0.03 0.01 0.01 18 1 -0.11 0.01 0.03 0.08 0.02 -0.04 -0.05 0.00 0.01 19 1 -0.06 -0.01 -0.01 0.03 0.02 -0.01 -0.03 0.00 -0.02 20 1 0.00 -0.01 -0.03 -0.02 -0.02 -0.03 0.05 0.01 -0.04 21 1 0.00 0.00 0.00 0.03 0.03 0.02 -0.02 -0.01 -0.01 22 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 -0.02 23 1 -0.23 -0.13 -0.44 -0.28 0.01 -0.18 0.01 -0.01 -0.01 24 1 -0.21 0.21 -0.35 -0.09 0.07 -0.17 0.00 0.01 0.00 25 1 0.09 0.09 -0.52 0.05 0.22 -0.24 0.00 0.00 0.00 26 1 0.04 -0.05 -0.17 -0.31 0.17 0.34 0.01 -0.01 -0.01 27 1 -0.01 -0.08 -0.18 0.03 0.40 0.29 0.00 -0.01 -0.02 28 1 0.11 -0.13 -0.02 -0.24 0.35 0.09 0.01 -0.01 0.00 29 1 0.00 0.15 0.02 -0.01 -0.03 0.00 -0.16 -0.22 0.05 30 1 -0.01 0.09 0.12 -0.01 -0.01 -0.02 -0.10 -0.06 -0.24 31 1 0.07 0.08 0.07 -0.01 -0.01 -0.01 -0.05 -0.11 -0.06 32 1 0.00 0.02 0.01 -0.01 0.00 0.01 -0.41 0.18 0.29 33 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.47 0.07 -0.05 34 1 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.33 0.39 -0.07 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.03 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 40 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 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 0.00 133 134 135 A A A Frequencies -- 1438.1671 1452.9080 1468.3367 Red. masses -- 1.5521 3.3935 1.0612 Frc consts -- 1.8915 4.2206 1.3480 IR Inten -- 9.3007 97.5480 3.8596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 -0.01 0.03 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.06 0.02 0.04 -0.06 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.01 0.14 0.11 -0.07 0.01 0.01 -0.01 6 8 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 0.00 7 6 0.08 0.05 0.07 -0.03 -0.04 -0.03 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.09 -0.08 -0.08 0.04 0.03 0.02 0.00 0.00 0.00 10 8 -0.01 0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 -0.04 0.02 0.00 -0.01 0.01 0.00 15 6 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.03 16 6 0.01 -0.01 0.00 0.03 -0.03 0.01 0.02 0.02 -0.03 17 1 -0.03 -0.04 -0.02 0.12 -0.12 -0.08 0.01 -0.01 -0.01 18 1 0.08 0.00 -0.01 0.23 -0.05 -0.01 0.02 -0.01 0.00 19 1 -0.01 0.05 -0.10 -0.55 -0.33 0.20 -0.07 -0.03 0.01 20 1 -0.30 -0.28 -0.33 0.14 0.11 0.18 0.01 0.01 0.01 21 1 0.45 0.44 0.27 -0.13 -0.12 -0.04 -0.01 -0.01 0.00 22 1 0.30 0.26 0.05 -0.13 -0.06 -0.02 -0.01 0.00 0.00 23 1 0.03 0.01 0.03 -0.08 0.04 0.03 -0.01 0.01 0.01 24 1 -0.03 -0.02 0.01 -0.03 -0.05 0.03 -0.01 -0.01 0.01 25 1 0.00 -0.05 0.01 0.01 0.04 -0.02 0.00 0.00 -0.01 26 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 27 1 0.00 -0.01 0.00 0.00 -0.02 0.04 0.00 -0.01 0.00 28 1 0.00 -0.01 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 29 1 -0.03 0.01 0.02 -0.05 0.15 0.04 0.30 -0.12 -0.14 30 1 -0.03 0.02 -0.02 0.09 -0.03 0.06 -0.12 0.19 0.12 31 1 0.01 0.02 0.00 0.00 -0.06 0.14 0.03 0.15 -0.39 32 1 -0.05 -0.01 0.03 -0.05 0.13 0.08 -0.04 -0.42 -0.11 33 1 -0.01 0.02 -0.02 -0.05 0.08 -0.13 -0.02 -0.29 0.46 34 1 -0.04 0.01 -0.05 -0.03 -0.01 -0.05 -0.15 0.31 0.12 35 8 -0.01 0.02 0.00 -0.02 0.07 -0.01 0.00 0.01 0.00 36 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 6 0.00 -0.02 0.08 -0.12 -0.13 0.29 -0.01 -0.01 0.02 39 8 0.01 0.00 -0.04 0.07 0.00 -0.15 0.00 0.00 -0.01 40 1 -0.05 -0.02 -0.01 0.05 0.02 0.02 0.00 0.00 0.00 41 1 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 -0.01 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 51 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 52 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 62 1 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 63 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 136 137 138 A A A Frequencies -- 1471.2437 1475.3195 1475.9173 Red. masses -- 1.0452 1.0564 1.0579 Frc consts -- 1.3330 1.3547 1.3578 IR Inten -- 0.4030 2.4548 0.9875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 12 6 0.03 0.03 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 17 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 18 1 0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.03 19 1 0.00 0.00 0.00 -0.05 -0.02 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.04 -0.15 -0.27 -0.02 0.00 0.00 -0.27 0.10 0.02 24 1 0.44 0.26 -0.03 0.01 0.00 0.01 0.04 -0.10 0.14 25 1 -0.05 0.31 0.25 0.00 0.02 0.00 0.01 0.25 -0.07 26 1 -0.02 -0.07 -0.31 0.03 -0.01 0.01 0.55 -0.10 0.24 27 1 0.01 -0.04 0.35 0.00 -0.03 0.02 -0.02 -0.50 0.24 28 1 -0.41 -0.26 0.08 -0.02 0.01 0.01 -0.12 0.34 0.07 29 1 0.01 0.00 0.00 -0.19 -0.13 0.07 0.00 0.01 0.00 30 1 0.00 0.00 0.00 -0.23 0.09 -0.18 0.01 -0.01 0.01 31 1 0.00 0.00 -0.01 0.10 0.17 0.01 -0.01 -0.01 0.01 32 1 -0.01 -0.01 0.00 0.41 0.29 -0.13 -0.02 -0.01 0.01 33 1 0.01 0.00 0.00 -0.37 -0.02 0.10 0.02 0.00 -0.01 34 1 -0.01 0.00 -0.01 0.27 0.13 0.54 -0.01 -0.01 -0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 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 0.01 0.00 0.00 -0.01 39 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 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 0.00 139 140 141 A A A Frequencies -- 1488.9138 1491.1584 1492.9042 Red. masses -- 1.9814 1.1748 1.0796 Frc consts -- 2.5880 1.5391 1.4176 IR Inten -- 19.5230 2.1318 8.5058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 14 6 -0.03 -0.01 0.01 -0.06 -0.02 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.02 -0.03 0.02 0.02 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 17 1 -0.01 0.04 0.04 0.00 0.00 0.00 0.01 0.04 0.03 18 1 -0.01 0.05 -0.03 0.00 -0.01 0.00 0.02 0.06 -0.03 19 1 -0.01 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 21 1 0.01 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 0.02 22 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.02 0.00 23 1 0.01 -0.01 -0.02 0.03 -0.01 0.00 -0.29 0.04 -0.14 24 1 0.02 0.02 -0.01 -0.02 0.01 -0.03 0.38 0.01 0.22 25 1 0.00 0.01 0.02 0.00 -0.04 0.00 -0.04 0.50 0.14 26 1 0.02 0.00 0.04 0.01 -0.01 0.00 -0.13 0.09 0.17 27 1 0.00 -0.02 -0.02 0.00 -0.01 0.02 0.00 0.13 -0.40 28 1 0.03 0.03 0.00 -0.02 0.01 0.01 0.40 0.06 -0.10 29 1 0.29 -0.04 -0.12 0.50 0.03 -0.21 0.02 -0.01 -0.01 30 1 0.06 0.06 0.16 0.23 0.01 0.31 0.00 0.01 0.01 31 1 -0.06 -0.03 -0.26 -0.17 -0.18 -0.36 0.00 0.01 -0.03 32 1 0.04 0.16 0.03 0.12 0.34 0.05 0.00 0.02 0.01 33 1 -0.07 0.07 -0.10 -0.18 0.15 -0.21 -0.01 0.01 -0.02 34 1 0.07 -0.05 0.04 0.16 -0.08 0.12 0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.04 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 41 1 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 42 6 0.03 -0.01 0.10 -0.01 0.00 -0.02 0.00 0.00 0.00 43 6 0.02 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 44 6 -0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 45 6 -0.09 -0.01 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 46 1 -0.02 0.01 -0.09 -0.01 0.00 0.02 0.00 0.00 0.00 47 6 0.08 0.01 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 48 1 0.07 0.03 -0.17 -0.03 -0.01 0.05 0.00 0.00 0.01 49 6 0.04 -0.01 0.07 -0.01 0.00 -0.02 0.00 0.00 0.00 50 1 0.20 0.05 -0.28 -0.06 -0.01 0.08 -0.01 0.00 0.01 51 1 -0.17 0.00 -0.11 0.03 0.00 0.03 0.01 0.00 0.00 52 1 -0.10 0.05 -0.38 0.02 -0.01 0.09 0.00 0.00 0.01 53 6 -0.01 0.01 -0.09 0.01 0.00 0.03 0.00 0.00 0.00 54 6 -0.02 -0.02 0.05 0.01 0.01 -0.02 0.00 0.00 0.00 55 6 0.06 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 56 6 0.07 0.04 -0.03 -0.03 -0.02 0.01 0.00 0.00 0.00 57 1 0.02 -0.01 0.08 -0.01 0.00 -0.03 0.00 0.00 0.00 58 6 -0.06 -0.04 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 59 1 -0.08 -0.06 0.15 0.03 0.02 -0.06 0.00 0.00 -0.01 60 6 -0.02 0.00 -0.06 0.01 0.00 0.02 0.00 0.00 0.00 61 1 -0.16 -0.13 0.21 0.06 0.04 -0.08 0.01 0.01 -0.01 62 1 0.12 0.04 0.11 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 63 1 0.06 -0.03 0.33 -0.02 0.01 -0.12 0.00 0.00 -0.02 142 143 144 A A A Frequencies -- 1494.6644 1495.2998 1498.7225 Red. masses -- 1.0806 1.0707 2.2074 Frc consts -- 1.4223 1.4105 2.9213 IR Inten -- 3.6946 13.4226 28.9811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 6 -0.05 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 -0.01 15 6 0.00 0.01 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 17 1 0.03 0.12 0.13 -0.01 -0.04 -0.04 0.01 -0.02 -0.02 18 1 -0.01 0.16 -0.09 0.00 -0.05 0.03 0.01 -0.02 0.01 19 1 0.01 0.00 0.01 0.07 0.03 0.00 0.00 0.00 0.01 20 1 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 0.01 21 1 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.05 22 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.00 23 1 0.38 -0.24 -0.23 -0.15 0.09 0.08 0.04 -0.03 -0.03 24 1 0.16 0.32 -0.28 -0.04 -0.12 0.11 0.02 0.04 -0.03 25 1 -0.03 -0.17 0.22 0.01 0.09 -0.08 0.00 -0.01 0.02 26 1 0.17 0.02 0.29 -0.07 -0.01 -0.10 0.01 0.00 0.03 27 1 0.00 -0.14 -0.12 0.00 0.06 0.03 0.00 -0.01 -0.02 28 1 0.17 0.29 -0.02 -0.05 -0.11 0.00 0.02 0.03 0.00 29 1 -0.03 0.11 0.02 0.00 0.28 0.03 -0.04 0.03 0.02 30 1 0.14 -0.12 0.02 0.41 -0.32 0.09 0.03 -0.04 -0.01 31 1 -0.06 -0.13 0.13 -0.18 -0.38 0.29 -0.01 -0.03 0.06 32 1 0.04 -0.06 -0.04 0.11 -0.12 -0.09 0.00 -0.07 -0.02 33 1 -0.05 -0.06 0.11 -0.15 -0.15 0.26 0.01 -0.05 0.07 34 1 -0.02 0.09 0.08 -0.02 0.23 0.22 -0.03 0.05 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 37 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 -0.02 38 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 39 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.20 0.08 0.03 41 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.22 0.03 0.01 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 0.10 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.06 44 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 45 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.02 46 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.11 0.01 -0.10 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.04 48 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 0.02 -0.15 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.08 50 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.13 0.04 -0.24 51 1 0.01 0.00 0.01 -0.01 0.00 0.00 -0.21 0.00 -0.11 52 1 0.01 0.00 0.03 0.00 0.00 -0.01 -0.12 0.05 -0.38 53 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 -0.01 0.11 54 6 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.04 -0.05 55 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.03 -0.02 56 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.09 -0.05 0.01 57 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.11 -0.03 -0.13 58 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 0.05 -0.03 59 1 0.00 0.00 0.01 -0.01 -0.01 0.02 0.06 0.06 -0.16 60 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.10 61 1 -0.01 -0.01 0.01 -0.02 -0.01 0.03 0.14 0.12 -0.23 62 1 0.01 0.00 0.01 0.02 0.01 0.02 -0.19 -0.07 -0.15 63 1 0.00 0.00 0.02 0.01 0.00 0.04 -0.09 0.04 -0.43 145 146 147 A A A Frequencies -- 1514.7727 1515.4446 1535.8670 Red. masses -- 1.0896 1.0884 2.2065 Frc consts -- 1.4730 1.4727 3.0667 IR Inten -- 4.4153 9.8452 3.8246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.01 -0.02 0.04 -0.03 -0.05 0.00 0.00 0.00 10 8 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.42 0.42 0.02 -0.20 -0.20 0.00 0.03 0.03 18 1 -0.12 0.52 -0.28 0.04 -0.26 0.14 -0.01 0.03 -0.02 19 1 -0.01 0.00 0.00 0.02 0.01 -0.01 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 -0.11 -0.03 0.29 -0.24 -0.07 0.59 0.01 0.00 -0.02 22 1 -0.23 0.20 0.02 -0.47 0.40 0.03 0.02 -0.02 0.00 23 1 -0.09 0.08 0.11 0.05 -0.04 -0.05 0.00 0.00 0.00 24 1 -0.08 -0.12 0.09 0.02 0.06 -0.05 0.00 0.00 0.00 25 1 0.01 0.01 -0.07 0.00 -0.02 0.03 0.00 0.00 0.00 26 1 0.01 -0.02 -0.07 0.00 0.01 0.03 0.00 0.00 0.00 27 1 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.00 28 1 -0.07 -0.04 0.02 0.03 0.02 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 33 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 34 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 37 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.03 38 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 39 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.02 0.01 0.00 0.01 0.01 0.01 -0.11 -0.05 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 0.14 0.03 -0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 0.07 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.05 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.09 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.11 46 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.42 -0.01 -0.06 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.05 48 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.26 -0.03 0.17 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.05 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.04 0.20 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.41 -0.01 -0.07 52 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.12 0.00 -0.06 53 6 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.04 -0.04 54 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.04 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.06 56 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.07 57 1 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.25 0.12 0.09 58 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.04 59 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.16 0.10 -0.09 60 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.03 -0.03 61 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.16 0.10 -0.09 62 1 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.25 0.11 0.09 63 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.08 0.03 0.07 148 149 150 A A A Frequencies -- 1545.4913 1631.1846 1651.0024 Red. masses -- 2.3522 4.5079 5.3978 Frc consts -- 3.3102 7.0670 8.6689 IR Inten -- 5.7603 212.0191 20.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.03 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.01 -0.03 0.02 0.00 0.02 -0.01 0.00 0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.01 36 6 0.02 0.02 -0.02 0.27 0.05 0.09 0.06 0.01 0.01 37 6 0.04 0.01 -0.01 -0.29 -0.02 -0.07 -0.10 0.00 -0.05 38 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.01 39 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.06 0.02 -0.01 -0.41 -0.12 -0.01 0.02 0.00 0.01 41 1 0.04 -0.01 -0.02 0.43 0.09 0.02 0.31 0.05 0.00 42 6 -0.09 -0.01 0.03 0.06 0.02 -0.10 0.10 -0.03 0.23 43 6 0.05 0.00 0.04 0.09 0.00 0.04 -0.12 0.01 -0.12 44 6 0.01 0.01 -0.06 -0.03 -0.01 0.09 0.03 0.02 -0.17 45 6 0.04 0.01 -0.07 -0.04 0.01 -0.07 -0.01 -0.02 0.17 46 1 -0.25 -0.01 -0.02 -0.14 -0.01 -0.01 0.23 0.02 -0.05 47 6 0.09 0.00 0.04 -0.08 0.01 -0.09 0.09 -0.01 0.14 48 1 -0.20 -0.02 0.15 0.19 0.01 -0.14 -0.21 -0.02 0.07 49 6 -0.06 0.00 0.02 0.07 -0.02 0.16 -0.08 0.03 -0.27 50 1 -0.19 -0.03 0.16 -0.07 0.01 -0.06 0.21 0.01 -0.02 51 1 -0.26 -0.01 -0.04 0.11 0.01 -0.06 -0.15 -0.02 0.10 52 1 -0.07 0.00 0.02 -0.06 0.03 -0.26 0.12 -0.04 0.35 53 6 -0.11 -0.07 0.03 -0.05 -0.04 0.07 0.03 -0.02 0.15 54 6 0.07 0.02 0.07 -0.08 -0.03 -0.04 -0.09 -0.03 -0.09 55 6 0.02 0.03 -0.09 0.01 0.02 -0.06 0.02 0.03 -0.11 56 6 0.06 0.05 -0.10 0.05 0.01 0.05 0.01 -0.02 0.11 57 1 -0.33 -0.16 -0.09 0.11 0.06 0.04 0.15 0.08 0.01 58 6 0.11 0.05 0.07 0.07 0.02 0.08 0.07 0.02 0.11 59 1 -0.29 -0.17 0.18 -0.16 -0.08 0.09 -0.17 -0.08 0.06 60 6 -0.07 -0.04 0.02 -0.05 0.00 -0.14 -0.05 0.01 -0.20 61 1 -0.26 -0.18 0.19 0.03 0.00 0.08 0.11 0.05 0.03 62 1 -0.35 -0.16 -0.12 -0.11 -0.06 0.02 -0.12 -0.07 0.04 63 1 -0.10 -0.05 -0.02 0.02 -0.03 0.22 0.05 -0.02 0.26 151 152 153 A A A Frequencies -- 1661.8122 1670.8591 1676.9557 Red. masses -- 5.2763 5.7815 5.7549 Frc consts -- 8.5851 9.5097 9.5353 IR Inten -- 96.0881 43.3608 5.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 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 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.20 -0.02 -0.10 -0.02 -0.01 0.00 0.07 0.02 0.00 37 6 0.21 0.00 0.08 0.04 0.01 -0.01 -0.03 0.00 -0.01 38 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 39 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.42 0.16 0.00 0.04 0.01 0.01 -0.06 -0.02 -0.02 41 1 -0.35 -0.09 0.01 -0.03 -0.02 -0.03 0.10 0.01 0.00 42 6 -0.09 0.01 -0.12 -0.20 -0.02 0.06 -0.03 -0.01 0.02 43 6 0.04 -0.01 0.06 0.31 0.02 -0.01 0.06 0.00 -0.01 44 6 -0.02 -0.01 0.08 0.26 0.03 -0.16 0.05 0.01 -0.04 45 6 0.02 0.01 -0.09 -0.25 -0.03 0.15 -0.05 -0.01 0.03 46 1 -0.09 -0.01 0.04 -0.36 0.00 -0.17 -0.06 0.00 -0.03 47 6 -0.02 0.01 -0.06 -0.29 -0.01 0.01 -0.05 0.00 0.01 48 1 0.06 0.01 0.01 -0.19 -0.05 0.32 -0.04 -0.01 0.05 49 6 0.02 -0.01 0.11 0.13 0.01 -0.04 0.02 0.00 -0.01 50 1 -0.11 -0.01 0.04 0.14 0.05 -0.29 0.03 0.01 -0.06 51 1 0.05 0.01 -0.05 0.29 0.00 0.16 0.05 0.00 0.03 52 1 -0.06 0.02 -0.13 0.15 0.01 -0.05 0.03 0.00 0.00 53 6 0.08 -0.01 0.24 0.03 0.02 0.00 -0.19 -0.11 0.02 54 6 -0.06 -0.01 -0.13 -0.05 -0.03 -0.01 0.27 0.14 0.05 55 6 0.05 0.06 -0.15 -0.04 -0.03 0.02 0.24 0.15 -0.12 56 6 -0.05 -0.06 0.17 0.04 0.02 -0.02 -0.21 -0.13 0.10 57 1 0.15 0.09 -0.05 0.05 0.02 0.04 -0.30 -0.12 -0.20 58 6 0.04 0.00 0.12 0.05 0.02 0.01 -0.25 -0.13 -0.03 59 1 -0.16 -0.09 0.02 0.03 0.03 -0.06 -0.22 -0.16 0.32 60 6 -0.03 0.03 -0.25 -0.02 -0.01 0.00 0.12 0.06 -0.02 61 1 0.19 0.11 -0.04 -0.02 -0.02 0.05 0.13 0.12 -0.24 62 1 -0.10 -0.07 0.08 -0.05 -0.02 -0.04 0.23 0.09 0.19 63 1 0.09 -0.01 0.29 -0.02 -0.01 0.01 0.13 0.07 -0.02 154 155 156 A A A Frequencies -- 3057.2956 3058.8141 3064.0131 Red. masses -- 1.0474 1.0355 1.0393 Frc consts -- 5.7684 5.7081 5.7486 IR Inten -- 3.7517 13.9497 46.2030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.02 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 18 1 0.00 0.00 0.00 -0.01 -0.04 -0.07 -0.01 -0.02 -0.04 19 1 0.14 -0.38 -0.27 0.00 0.00 0.00 0.07 -0.19 -0.14 20 1 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 21 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.09 -0.12 0.03 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 -0.07 23 1 0.00 -0.01 0.00 -0.19 -0.48 0.18 -0.07 -0.18 0.07 24 1 -0.01 0.01 0.01 -0.20 0.36 0.26 -0.08 0.14 0.10 25 1 0.01 0.00 0.00 0.56 0.02 0.05 0.21 0.01 0.02 26 1 0.00 0.00 0.00 0.07 0.19 -0.07 -0.16 -0.45 0.15 27 1 0.00 0.00 0.00 -0.22 -0.01 -0.01 0.51 0.02 0.02 28 1 0.00 0.00 0.00 0.07 -0.04 0.20 -0.15 0.09 -0.47 29 1 0.20 -0.09 0.46 -0.01 0.00 -0.01 -0.04 0.02 -0.09 30 1 0.29 0.28 -0.25 -0.01 -0.01 0.01 -0.05 -0.05 0.05 31 1 -0.45 0.23 0.05 0.01 -0.01 0.00 0.07 -0.03 -0.01 32 1 -0.02 0.02 -0.06 0.00 0.00 0.00 0.01 -0.01 0.02 33 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 34 1 -0.04 -0.04 0.03 0.00 0.00 0.00 0.02 0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 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 0.00 157 158 159 A A A Frequencies -- 3064.2424 3066.2226 3073.1993 Red. masses -- 1.0657 1.0635 1.0381 Frc consts -- 5.8958 5.8911 5.7763 IR Inten -- 33.4284 17.7139 19.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.05 -0.04 -0.01 0.02 0.02 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 -0.01 0.04 -0.05 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.21 0.58 0.42 0.09 -0.24 -0.17 -0.02 0.04 0.03 20 1 0.06 -0.10 0.02 0.02 -0.04 0.01 0.00 -0.01 0.00 21 1 -0.16 0.21 -0.05 -0.52 0.65 -0.17 0.00 0.00 0.00 22 1 -0.01 -0.04 0.12 -0.03 -0.11 0.37 0.00 0.00 0.00 23 1 -0.03 -0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 -0.03 0.06 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 25 1 0.08 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 26 1 -0.06 -0.16 0.06 -0.01 -0.03 0.01 0.00 0.00 0.00 27 1 0.19 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 0.03 -0.17 -0.01 0.01 -0.03 0.00 0.00 0.00 29 1 0.12 -0.05 0.27 -0.04 0.02 -0.09 0.04 -0.02 0.08 30 1 0.16 0.15 -0.14 -0.05 -0.05 0.04 0.05 0.04 -0.04 31 1 -0.20 0.10 0.02 0.06 -0.03 -0.01 -0.08 0.04 0.01 32 1 -0.03 0.02 -0.06 0.01 -0.01 0.02 0.24 -0.15 0.55 33 1 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.07 -0.33 -0.21 34 1 -0.05 -0.04 0.04 0.02 0.02 -0.01 0.41 0.38 -0.32 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 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 0.00 160 161 162 A A A Frequencies -- 3076.4625 3115.1296 3139.0427 Red. masses -- 1.0651 1.0870 1.1039 Frc consts -- 5.9391 6.2150 6.4087 IR Inten -- 34.9025 37.4218 59.9725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 -0.07 0.02 -0.01 0.02 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.04 -0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.22 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.42 0.81 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 -0.03 0.08 0.06 0.01 -0.03 -0.02 20 1 0.00 0.00 0.00 -0.47 0.78 -0.21 0.15 -0.26 0.07 21 1 0.00 -0.01 0.00 0.03 -0.04 0.01 0.25 -0.31 0.07 22 1 0.00 0.00 0.00 -0.03 -0.09 0.31 -0.08 -0.22 0.82 23 1 -0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.01 25 1 0.07 0.00 0.01 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 1 0.00 0.00 -0.01 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 0.00 0.02 30 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 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 0.00 163 164 165 A A A Frequencies -- 3142.3499 3142.9307 3144.1693 Red. masses -- 1.1035 1.1035 1.1029 Frc consts -- 6.4202 6.4221 6.4242 IR Inten -- 12.6843 13.5933 27.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 0.04 -0.07 -0.09 0.00 0.03 16 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.01 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.03 -0.02 0.01 -0.03 -0.02 20 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 23 1 0.23 0.62 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.62 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.07 -0.21 0.07 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.23 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.29 -0.12 0.66 0.02 -0.01 0.08 30 1 0.00 0.00 0.00 -0.26 -0.23 0.20 0.39 0.39 -0.33 31 1 0.00 0.00 0.00 0.35 -0.18 -0.06 0.63 -0.33 -0.07 32 1 0.00 0.00 0.00 -0.10 0.06 -0.23 0.07 -0.04 0.16 33 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 34 1 0.00 0.00 0.00 0.16 0.15 -0.12 -0.11 -0.10 0.08 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 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 0.00 166 167 168 A A A Frequencies -- 3150.3533 3150.8756 3151.1283 Red. masses -- 1.1032 1.1027 1.1030 Frc consts -- 6.4508 6.4499 6.4531 IR Inten -- 28.2278 43.1632 41.3529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.07 -0.02 0.00 0.00 0.00 -0.04 0.01 0.01 12 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.04 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.04 -0.07 0.00 0.00 0.00 17 1 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.14 0.32 -0.13 0.00 0.00 0.00 0.02 0.09 -0.03 24 1 -0.31 0.56 0.42 0.00 0.00 0.00 0.13 -0.24 -0.18 25 1 -0.30 -0.02 -0.03 0.00 0.00 0.00 0.38 0.01 0.04 26 1 0.06 0.20 -0.07 0.00 0.00 0.00 0.18 0.53 -0.18 27 1 0.33 0.00 0.01 0.00 0.00 0.00 0.61 0.01 0.03 28 1 0.03 -0.02 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 29 1 0.00 0.00 0.00 0.11 -0.04 0.25 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.21 -0.20 0.17 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.26 -0.15 0.56 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.41 -0.37 0.30 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 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 0.00 169 170 171 A A A Frequencies -- 3155.2809 3170.0309 3189.7313 Red. masses -- 1.1043 1.1015 1.0880 Frc consts -- 6.4778 6.5216 6.5219 IR Inten -- 33.5343 6.5797 4.7261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.04 -0.08 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.06 -0.63 0.70 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.06 0.16 0.28 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 0.00 24 1 0.04 -0.07 -0.06 -0.02 0.03 0.02 0.00 0.00 0.00 25 1 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 26 1 -0.16 -0.41 0.13 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.33 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.24 -0.13 0.76 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 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 8 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 0.02 -0.05 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.06 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 0.02 0.01 0.03 57 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.20 -0.26 0.74 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.05 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.08 -0.36 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 0.18 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.14 -0.04 172 173 174 A A A Frequencies -- 3192.8902 3195.0584 3196.4694 Red. masses -- 1.1000 1.0880 1.0888 Frc consts -- 6.6074 6.5439 6.5543 IR Inten -- 9.7799 3.2537 1.2513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.11 -0.08 0.26 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.14 0.76 0.48 -0.01 -0.03 -0.02 0.00 0.01 0.00 34 1 0.17 0.15 -0.14 -0.01 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 37 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.01 -0.01 -0.06 0.13 -0.01 -0.04 0.09 41 1 0.00 0.00 0.00 0.02 0.12 -0.27 0.03 0.17 -0.36 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.01 0.00 -0.01 46 1 -0.01 0.00 0.03 -0.14 -0.10 0.63 0.03 0.02 -0.16 47 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 48 1 -0.02 0.00 -0.02 -0.14 0.00 -0.14 -0.01 0.00 -0.01 49 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.00 50 1 -0.01 0.00 -0.01 -0.34 0.03 -0.31 0.09 -0.01 0.09 51 1 0.00 0.00 0.00 -0.06 -0.04 0.26 0.01 0.01 -0.04 52 1 0.02 0.00 -0.01 0.34 0.03 -0.10 -0.09 -0.01 0.03 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 -0.02 0.05 -0.09 -0.12 0.35 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 59 1 0.00 0.00 0.00 0.03 0.01 0.05 0.17 0.06 0.23 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 61 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 0.05 62 1 0.00 0.00 0.00 0.01 0.02 -0.05 0.14 0.17 -0.52 63 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.40 -0.23 0.07 175 176 177 A A A Frequencies -- 3197.4240 3200.1577 3206.2170 Red. masses -- 1.0906 1.0885 1.0919 Frc consts -- 6.5695 6.5676 6.6131 IR Inten -- 4.6334 2.4150 29.7996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 37 6 0.00 0.03 -0.06 0.00 0.01 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.02 0.14 -0.30 0.00 -0.05 0.10 0.01 0.08 -0.17 41 1 -0.05 -0.31 0.66 -0.02 -0.11 0.24 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 44 6 -0.01 0.00 -0.01 0.03 0.00 0.03 -0.01 0.00 -0.01 45 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 46 1 -0.05 -0.04 0.25 0.10 0.07 -0.45 0.03 0.02 -0.14 47 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 0.00 48 1 0.12 0.00 0.11 -0.35 0.01 -0.33 0.16 0.00 0.15 49 6 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.02 0.00 0.01 50 1 -0.12 0.01 -0.12 0.02 0.00 0.03 -0.08 0.01 -0.07 51 1 0.01 0.00 -0.04 -0.12 -0.07 0.53 0.00 0.00 0.00 52 1 0.07 0.01 -0.02 0.37 0.03 -0.12 0.23 0.02 -0.07 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 56 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.03 57 1 -0.04 -0.06 0.16 -0.01 -0.02 0.04 0.07 0.09 -0.26 58 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.04 59 1 0.02 0.00 0.02 -0.01 0.00 -0.01 0.22 0.07 0.30 60 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 61 1 0.06 0.02 0.08 0.01 0.00 0.01 -0.29 -0.08 -0.36 62 1 0.07 0.09 -0.26 0.01 0.01 -0.04 0.11 0.14 -0.42 63 1 -0.28 -0.15 0.05 -0.05 -0.03 0.01 0.36 0.20 -0.06 178 179 180 A A A Frequencies -- 3206.4481 3211.5577 3215.7483 Red. masses -- 1.0908 1.0892 1.0954 Frc consts -- 6.6077 6.6190 6.6739 IR Inten -- 8.2476 13.2355 23.6216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.03 0.00 0.03 -0.06 0.00 0.00 0.00 37 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.15 -0.32 -0.03 -0.32 0.68 0.00 -0.01 0.03 41 1 0.02 0.12 -0.26 -0.01 -0.09 0.20 -0.01 -0.04 0.09 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 44 6 -0.03 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.02 0.00 0.01 0.02 0.00 0.02 0.01 0.00 0.01 46 1 0.07 0.05 -0.30 0.04 0.03 -0.18 0.01 0.01 -0.04 47 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 48 1 0.33 -0.01 0.32 0.15 -0.01 0.14 -0.05 0.00 -0.04 49 6 -0.04 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 50 1 -0.16 0.01 -0.14 -0.25 0.02 -0.22 -0.07 0.01 -0.06 51 1 0.00 0.00 -0.01 0.08 0.05 -0.37 0.02 0.01 -0.08 52 1 0.49 0.04 -0.15 0.19 0.01 -0.06 -0.01 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 55 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.04 56 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.04 57 1 -0.03 -0.03 0.09 0.00 -0.01 0.02 -0.05 -0.07 0.19 58 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 59 1 -0.08 -0.03 -0.11 -0.03 -0.01 -0.05 0.37 0.12 0.48 60 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 61 1 0.15 0.04 0.18 -0.04 -0.01 -0.05 0.36 0.10 0.46 62 1 -0.06 -0.07 0.21 0.01 0.01 -0.02 -0.03 -0.04 0.11 63 1 -0.13 -0.07 0.02 -0.06 -0.03 0.01 0.36 0.20 -0.06 181 182 183 A A A Frequencies -- 3216.9373 3222.5904 3224.4523 Red. masses -- 1.0946 1.0986 1.0995 Frc consts -- 6.6743 6.7223 6.7354 IR Inten -- 30.5104 17.7308 32.3049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 37 6 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.14 0.29 0.00 0.01 -0.02 0.00 0.03 -0.07 41 1 0.00 -0.03 0.07 0.00 -0.02 0.05 0.00 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 44 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.02 45 6 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.03 46 1 -0.06 -0.04 0.24 0.00 0.00 -0.01 -0.04 -0.03 0.17 47 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.05 48 1 0.38 -0.01 0.36 0.01 0.00 0.01 -0.25 0.01 -0.23 49 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.01 50 1 0.42 -0.03 0.39 -0.02 0.00 -0.02 0.35 -0.03 0.32 51 1 -0.09 -0.05 0.39 -0.01 0.00 0.03 0.12 0.07 -0.54 52 1 0.18 0.02 -0.06 -0.03 0.00 0.01 0.53 0.04 -0.16 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 6 0.00 0.00 -0.01 -0.03 -0.01 -0.04 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.00 57 1 -0.01 -0.01 0.03 0.03 0.04 -0.11 0.00 0.00 -0.01 58 6 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 59 1 0.04 0.01 0.06 0.36 0.11 0.46 0.01 0.00 0.02 60 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.00 0.00 0.00 61 1 0.04 0.01 0.05 -0.22 -0.06 -0.28 -0.01 0.00 -0.02 62 1 0.00 -0.01 0.01 -0.13 -0.16 0.48 -0.01 -0.01 0.02 63 1 0.03 0.02 -0.01 -0.40 -0.22 0.07 -0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 8 and mass 15.99491 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Molecular mass: 454.19915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99998 0.00086 0.00591 Y -0.00086 1.00000 0.00020 Z -0.00591 -0.00021 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00844 0.00601 0.00413 Rotational constants (GHZ): 0.17585 0.12524 0.08602 1 imaginary frequencies ignored. Zero-point vibrational energy 1367057.7 (Joules/Mol) 326.73464 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.21 50.31 69.13 78.62 83.47 (Kelvin) 89.87 107.06 111.71 127.31 140.59 143.65 180.53 190.69 217.75 243.94 273.16 289.83 293.45 297.53 310.90 337.58 358.59 362.09 399.27 415.39 421.43 428.25 438.93 467.92 496.70 498.33 525.46 544.28 571.07 576.32 595.10 598.57 619.41 640.24 663.04 698.70 708.99 727.71 753.36 775.40 789.41 797.72 830.60 911.06 912.06 917.25 944.09 973.48 987.13 1014.60 1023.60 1030.90 1075.25 1107.03 1136.03 1152.43 1190.85 1200.82 1219.16 1246.51 1250.00 1263.59 1272.91 1281.38 1307.68 1317.75 1338.89 1349.82 1354.00 1370.93 1386.57 1401.19 1432.34 1442.87 1450.60 1452.63 1456.23 1456.30 1459.42 1469.44 1471.07 1471.91 1484.58 1488.93 1524.58 1527.94 1528.63 1569.25 1589.96 1609.20 1610.52 1611.39 1620.94 1653.52 1684.74 1700.60 1705.75 1708.15 1720.13 1739.04 1740.22 1747.61 1763.40 1786.23 1788.82 1804.33 1814.38 1831.50 1859.06 1867.27 1878.48 1903.92 1915.43 1923.19 1928.05 1938.89 1957.54 1973.21 1983.71 1985.56 1991.20 2011.46 2031.01 2032.79 2041.04 2042.27 2069.20 2090.41 2112.61 2116.79 2122.65 2123.51 2142.21 2145.44 2147.95 2150.49 2151.40 2156.32 2179.42 2180.38 2209.77 2223.61 2346.91 2375.42 2390.97 2403.99 2412.76 4398.76 4400.95 4408.43 4408.76 4411.60 4421.64 4426.34 4481.97 4516.38 4521.13 4521.97 4523.75 4532.65 4533.40 4533.77 4539.74 4560.96 4589.31 4593.85 4596.97 4599.00 4600.37 4604.31 4613.03 4613.36 4620.71 4626.74 4628.45 4636.58 4639.26 Zero-point correction= 0.520685 (Hartree/Particle) Thermal correction to Energy= 0.550320 Thermal correction to Enthalpy= 0.551264 Thermal correction to Gibbs Free Energy= 0.460921 Sum of electronic and zero-point Energies= -1534.625326 Sum of electronic and thermal Energies= -1534.595690 Sum of electronic and thermal Enthalpies= -1534.594746 Sum of electronic and thermal Free Energies= -1534.685089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 345.331 117.670 190.143 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.382 Vibrational 343.554 111.709 109.531 Vibration 1 0.593 1.986 6.977 Vibration 2 0.594 1.982 5.526 Vibration 3 0.595 1.978 4.896 Vibration 4 0.596 1.976 4.642 Vibration 5 0.596 1.974 4.524 Vibration 6 0.597 1.972 4.378 Vibration 7 0.599 1.966 4.033 Vibration 8 0.599 1.964 3.950 Vibration 9 0.601 1.957 3.693 Vibration 10 0.603 1.951 3.499 Vibration 11 0.604 1.949 3.457 Vibration 12 0.610 1.928 3.014 Vibration 13 0.613 1.921 2.909 Vibration 14 0.619 1.901 2.655 Vibration 15 0.625 1.880 2.441 Vibration 16 0.633 1.854 2.229 Vibration 17 0.638 1.838 2.120 Vibration 18 0.640 1.834 2.097 Vibration 19 0.641 1.830 2.072 Vibration 20 0.645 1.817 1.992 Vibration 21 0.654 1.788 1.843 Vibration 22 0.662 1.764 1.736 Vibration 23 0.664 1.760 1.719 Vibration 24 0.678 1.715 1.549 Vibration 25 0.685 1.695 1.481 Vibration 26 0.688 1.687 1.457 Vibration 27 0.691 1.678 1.430 Vibration 28 0.696 1.664 1.389 Vibration 29 0.709 1.625 1.284 Vibration 30 0.724 1.585 1.188 Vibration 31 0.724 1.583 1.183 Vibration 32 0.738 1.544 1.100 Vibration 33 0.749 1.516 1.046 Vibration 34 0.763 1.477 0.974 Vibration 35 0.766 1.469 0.961 Vibration 36 0.777 1.441 0.914 Vibration 37 0.779 1.435 0.906 Vibration 38 0.792 1.404 0.857 Vibration 39 0.804 1.372 0.811 Vibration 40 0.819 1.337 0.764 Vibration 41 0.842 1.282 0.695 Vibration 42 0.848 1.266 0.676 Vibration 43 0.861 1.237 0.644 Vibration 44 0.879 1.198 0.602 Vibration 45 0.894 1.164 0.568 Vibration 46 0.904 1.143 0.547 Vibration 47 0.910 1.130 0.535 Vibration 48 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.980330-212 -212.008628 -488.167905 Total V=0 0.308490D+28 27.489241 63.296315 Vib (Bot) 0.129220-227 -227.888669 -524.733052 Vib (Bot) 1 0.123095D+02 1.090240 2.510370 Vib (Bot) 2 0.591959D+01 0.772292 1.778268 Vib (Bot) 3 0.430352D+01 0.633824 1.459434 Vib (Bot) 4 0.378109D+01 0.577617 1.330013 Vib (Bot) 5 0.356040D+01 0.551498 1.269872 Vib (Bot) 6 0.330496D+01 0.519167 1.195426 Vib (Bot) 7 0.276999D+01 0.442479 1.018845 Vib (Bot) 8 0.265339D+01 0.423802 0.975839 Vib (Bot) 9 0.232422D+01 0.366277 0.843384 Vib (Bot) 10 0.210124D+01 0.322476 0.742529 Vib (Bot) 11 0.205560D+01 0.312938 0.720566 Vib (Bot) 12 0.162654D+01 0.211266 0.486457 Vib (Bot) 13 0.153720D+01 0.186731 0.429963 Vib (Bot) 14 0.133925D+01 0.126862 0.292109 Vib (Bot) 15 0.118880D+01 0.075107 0.172941 Vib (Bot) 16 0.105424D+01 0.022940 0.052822 Vib (Bot) 17 0.989282D+00 -0.004680 -0.010776 Vib (Bot) 18 0.976138D+00 -0.010489 -0.024151 Vib (Bot) 19 0.961679D+00 -0.016970 -0.039074 Vib (Bot) 20 0.916888D+00 -0.037684 -0.086770 Vib (Bot) 21 0.837714D+00 -0.076904 -0.177079 Vib (Bot) 22 0.783380D+00 -0.106028 -0.244138 Vib (Bot) 23 0.774899D+00 -0.110755 -0.255023 Vib (Bot) 24 0.693734D+00 -0.158807 -0.365667 Vib (Bot) 25 0.662827D+00 -0.178600 -0.411241 Vib (Bot) 26 0.651829D+00 -0.185866 -0.427973 Vib (Bot) 27 0.639765D+00 -0.193980 -0.446655 Vib (Bot) 28 0.621589D+00 -0.206497 -0.475476 Vib (Bot) 29 0.576204D+00 -0.239424 -0.551294 Vib (Bot) 30 0.536086D+00 -0.270765 -0.623460 Vib (Bot) 31 0.533938D+00 -0.272510 -0.627476 Vib (Bot) 32 0.500121D+00 -0.300925 -0.692905 Vib (Bot) 33 0.478521D+00 -0.320099 -0.737055 Vib (Bot) 34 0.450072D+00 -0.346718 -0.798348 Vib (Bot) 35 0.444784D+00 -0.351851 -0.810167 Vib (Bot) 36 0.426585D+00 -0.369994 -0.851943 Vib (Bot) 37 0.423341D+00 -0.373310 -0.859578 Vib (Bot) 38 0.404566D+00 -0.393010 -0.904939 Vib (Bot) 39 0.386937D+00 -0.412359 -0.949492 Vib (Bot) 40 0.368832D+00 -0.433171 -0.997414 Vib (Bot) 41 0.342736D+00 -0.465040 -1.070795 Vib (Bot) 42 0.335658D+00 -0.474103 -1.091662 Vib (Bot) 43 0.323277D+00 -0.490425 -1.129246 Vib (Bot) 44 0.307248D+00 -0.512510 -1.180099 Vib (Bot) 45 0.294276D+00 -0.531245 -1.223236 Vib (Bot) 46 0.286391D+00 -0.543040 -1.250397 Vib (Bot) 47 0.281835D+00 -0.550005 -1.266434 Vib (Bot) 48 0.264673D+00 -0.577290 -1.329259 Vib (V=0) 0.406630D+12 11.609199 26.731169 Vib (V=0) 1 0.128196D+02 1.107876 2.550978 Vib (V=0) 2 0.644067D+01 0.808931 1.862633 Vib (V=0) 3 0.483247D+01 0.684169 1.575358 Vib (V=0) 4 0.431401D+01 0.634881 1.461867 Vib (V=0) 5 0.409533D+01 0.612289 1.409848 Vib (V=0) 6 0.384257D+01 0.584622 1.346142 Vib (V=0) 7 0.331476D+01 0.520452 1.198385 Vib (V=0) 8 0.320009D+01 0.505162 1.163179 Vib (V=0) 9 0.287739D+01 0.458999 1.056884 Vib (V=0) 10 0.265991D+01 0.424867 0.978293 Vib (V=0) 11 0.261553D+01 0.417560 0.961467 Vib (V=0) 12 0.220166D+01 0.342750 0.789211 Vib (V=0) 13 0.211647D+01 0.325613 0.749751 Vib (V=0) 14 0.192954D+01 0.285454 0.657282 Vib (V=0) 15 0.178967D+01 0.252772 0.582029 Vib (V=0) 16 0.166680D+01 0.221884 0.510907 Vib (V=0) 17 0.160846D+01 0.206410 0.475276 Vib (V=0) 18 0.159674D+01 0.203235 0.467966 Vib (V=0) 19 0.158389D+01 0.199726 0.459887 Vib (V=0) 20 0.154436D+01 0.188748 0.434608 Vib (V=0) 21 0.147558D+01 0.168964 0.389054 Vib (V=0) 22 0.142935D+01 0.155137 0.357217 Vib (V=0) 23 0.142221D+01 0.152963 0.352211 Vib (V=0) 24 0.135514D+01 0.131985 0.303906 Vib (V=0) 25 0.133026D+01 0.123938 0.285378 Vib (V=0) 26 0.132151D+01 0.121071 0.278776 Vib (V=0) 27 0.131197D+01 0.117925 0.271531 Vib (V=0) 28 0.129773D+01 0.113184 0.260617 Vib (V=0) 29 0.126290D+01 0.101368 0.233408 Vib (V=0) 30 0.123307D+01 0.090987 0.209505 Vib (V=0) 31 0.123150D+01 0.090434 0.208231 Vib (V=0) 32 0.120719D+01 0.081776 0.188297 Vib (V=0) 33 0.119209D+01 0.076307 0.175704 Vib (V=0) 34 0.117273D+01 0.069198 0.159334 Vib (V=0) 35 0.116920D+01 0.067890 0.156322 Vib (V=0) 36 0.115725D+01 0.063426 0.146045 Vib (V=0) 37 0.115515D+01 0.062637 0.144227 Vib (V=0) 38 0.114317D+01 0.058113 0.133809 Vib (V=0) 39 0.113223D+01 0.053936 0.124193 Vib (V=0) 40 0.112132D+01 0.049729 0.114506 Vib (V=0) 41 0.110619D+01 0.043830 0.100923 Vib (V=0) 42 0.110222D+01 0.042267 0.097324 Vib (V=0) 43 0.109541D+01 0.039575 0.091125 Vib (V=0) 44 0.108686D+01 0.036173 0.083290 Vib (V=0) 45 0.108017D+01 0.033493 0.077119 Vib (V=0) 46 0.107621D+01 0.031898 0.073447 Vib (V=0) 47 0.107396D+01 0.030988 0.071353 Vib (V=0) 48 0.106573D+01 0.027648 0.063661 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380474D+09 8.580325 19.756928 Rotational 0.199396D+08 7.299716 16.808218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000104 -0.000000063 -0.000000083 2 8 0.000002184 0.000000901 -0.000000385 3 6 -0.000000388 -0.000000454 -0.000000145 4 8 -0.000001967 -0.000000230 -0.000000395 5 6 -0.000003454 -0.000001503 -0.000001496 6 8 0.000005346 -0.000001089 0.000003400 7 6 -0.000001268 -0.000003106 -0.000002431 8 8 0.000002011 0.000001049 -0.000003017 9 6 -0.000000340 0.000001471 0.000000819 10 8 -0.000001524 -0.000000060 0.000001411 11 6 -0.000000440 0.000000154 0.000001381 12 6 -0.000000052 -0.000000015 0.000000288 13 6 0.000000188 0.000000455 0.000000013 14 6 -0.000000669 0.000003792 0.000001600 15 6 0.000000933 -0.000004332 -0.000003613 16 6 0.000004921 -0.000003158 -0.000004941 17 1 0.000000107 0.000000256 -0.000000117 18 1 0.000000064 0.000000440 0.000001247 19 1 -0.000002001 0.000002099 0.000001933 20 1 -0.000001730 0.000002111 -0.000001334 21 1 0.000001808 -0.000001809 -0.000000067 22 1 -0.000000119 0.000000421 -0.000000787 23 1 -0.000000497 -0.000000528 0.000000466 24 1 -0.000000679 0.000000390 0.000000846 25 1 0.000001776 0.000000231 0.000000669 26 1 -0.000000160 -0.000000108 0.000000246 27 1 0.000001850 0.000000244 0.000000361 28 1 -0.000000086 0.000000203 -0.000001306 29 1 0.000002159 -0.000001597 0.000005050 30 1 0.000002176 0.000000427 -0.000002961 31 1 -0.000007749 0.000004178 0.000000891 32 1 0.000000338 -0.000000831 0.000001438 33 1 0.000002643 -0.000005792 -0.000000956 34 1 -0.000001025 -0.000001264 -0.000000739 35 8 -0.000000187 0.000000600 -0.000000108 36 6 0.000002292 -0.000001881 0.000001289 37 6 -0.000004245 0.000000908 -0.000000470 38 6 0.000000136 0.000001867 -0.000000219 39 8 0.000000581 0.000000087 -0.000000352 40 1 0.000000373 -0.000000597 0.000001546 41 1 -0.000000069 0.000000097 -0.000001846 42 6 -0.000001144 0.000000365 0.000000910 43 6 0.000003983 0.000001454 -0.000000018 44 6 0.000001735 0.000001481 -0.000003422 45 6 -0.000002960 -0.000001275 0.000004480 46 1 0.000000309 -0.000000875 0.000004162 47 6 -0.000005013 0.000001093 -0.000000226 48 1 -0.000001862 0.000000698 -0.000002646 49 6 0.000002817 0.000000917 -0.000002452 50 1 0.000001993 -0.000000464 0.000003267 51 1 -0.000000332 0.000000729 -0.000004318 52 1 -0.000001076 -0.000000284 0.000000184 53 6 -0.000000426 -0.000000014 0.000000019 54 6 -0.000000296 0.000000171 0.000000668 55 6 -0.000000457 0.000000111 0.000000386 56 6 -0.000000174 0.000000379 0.000000535 57 1 -0.000000159 0.000000031 0.000000500 58 6 -0.000000261 0.000000277 0.000000119 59 1 -0.000000468 -0.000000228 -0.000000451 60 6 0.000000172 0.000000548 0.000000802 61 1 0.000000212 0.000000342 0.000000559 62 1 -0.000000076 0.000000192 -0.000000301 63 1 0.000000141 0.000000386 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007749 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13200 0.00006 0.00017 0.00043 0.00044 Eigenvalues --- 0.00056 0.00076 0.00091 0.00119 0.00128 Eigenvalues --- 0.00136 0.00156 0.00178 0.00188 0.00204 Eigenvalues --- 0.00255 0.00272 0.00320 0.00368 0.00466 Eigenvalues --- 0.00593 0.00713 0.00766 0.00878 0.00943 Eigenvalues --- 0.01068 0.01190 0.01440 0.01481 0.01487 Eigenvalues --- 0.01607 0.01719 0.01769 0.02213 0.02380 Eigenvalues --- 0.02512 0.02597 0.02764 0.03028 0.03116 Eigenvalues --- 0.03225 0.03279 0.03389 0.03543 0.03733 Eigenvalues --- 0.04082 0.04710 0.04769 0.05033 0.05060 Eigenvalues --- 0.05216 0.05294 0.05314 0.05432 0.05541 Eigenvalues --- 0.05618 0.05813 0.05927 0.05979 0.06160 Eigenvalues --- 0.06286 0.06390 0.06474 0.06815 0.06980 Eigenvalues --- 0.07351 0.07426 0.07547 0.07550 0.08245 Eigenvalues --- 0.08424 0.08757 0.08790 0.09425 0.09656 Eigenvalues --- 0.09789 0.09948 0.10179 0.10297 0.10331 Eigenvalues --- 0.10529 0.10587 0.10709 0.11294 0.11583 Eigenvalues --- 0.11615 0.12291 0.12457 0.12818 0.13247 Eigenvalues --- 0.13562 0.13841 0.14957 0.15550 0.16134 Eigenvalues --- 0.16599 0.17092 0.17680 0.17925 0.18339 Eigenvalues --- 0.18443 0.18593 0.20069 0.20555 0.20652 Eigenvalues --- 0.20676 0.20938 0.21851 0.22051 0.22322 Eigenvalues --- 0.22540 0.23613 0.24648 0.25251 0.25551 Eigenvalues --- 0.26426 0.28071 0.30371 0.30436 0.30683 Eigenvalues --- 0.34214 0.36538 0.37117 0.38468 0.40404 Eigenvalues --- 0.41306 0.43114 0.44559 0.45514 0.45588 Eigenvalues --- 0.46050 0.51375 0.54275 0.55137 0.56077 Eigenvalues --- 0.56771 0.58783 0.60827 0.61717 0.64393 Eigenvalues --- 0.64475 0.66789 0.68389 0.68621 0.70800 Eigenvalues --- 0.70884 0.74248 0.74417 0.76222 0.78335 Eigenvalues --- 0.78554 0.79545 0.79697 0.80241 0.80811 Eigenvalues --- 0.82890 0.83558 0.83987 0.84648 0.85231 Eigenvalues --- 0.85800 0.86102 0.86464 0.88203 0.89361 Eigenvalues --- 0.89922 0.90381 0.92009 0.93721 0.94694 Eigenvalues --- 0.98242 1.01862 1.02559 1.02840 1.10769 Eigenvalues --- 1.10893 1.13341 1.13865 1.23860 1.30257 Eigenvalues --- 1.30528 1.30728 1.32453 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.57064 0.51418 -0.32272 -0.27889 -0.26649 Z38 X36 Z36 Y37 Z37 1 -0.18218 0.16408 -0.15032 -0.14535 -0.10799 Angle between quadratic step and forces= 86.82 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000026 -0.000020 0.000005 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.34860 0.00000 0.00000 -0.00015 -0.00012 5.34848 Y1 -0.10616 0.00000 0.00000 -0.00014 -0.00016 -0.10632 Z1 0.20996 0.00000 0.00000 0.00095 0.00094 0.21090 X2 7.32155 0.00000 0.00000 0.00012 0.00015 7.32170 Y2 -1.80013 0.00000 0.00000 -0.00005 -0.00006 -1.80019 Z2 -0.39949 0.00000 0.00000 0.00155 0.00152 -0.39797 X3 2.98234 0.00000 0.00000 -0.00015 -0.00012 2.98223 Y3 -1.76260 0.00000 0.00000 -0.00025 -0.00027 -1.76287 Z3 0.43072 0.00000 0.00000 0.00029 0.00029 0.43101 X4 3.92141 0.00000 0.00000 -0.00003 0.00000 3.92141 Y4 -4.25510 0.00000 0.00000 -0.00018 -0.00020 -4.25530 Z4 0.22892 0.00000 0.00000 0.00019 0.00017 0.22909 X5 -0.95857 0.00000 0.00000 0.00011 0.00013 -0.95843 Y5 -3.54859 0.00000 0.00000 -0.00002 -0.00004 -3.54863 Z5 -1.44091 0.00000 0.00000 -0.00060 -0.00059 -1.44150 X6 -3.39364 0.00001 0.00000 0.00019 0.00021 -3.39343 Y6 -2.77268 0.00000 0.00000 0.00033 0.00031 -2.77237 Z6 -2.17837 0.00000 0.00000 -0.00047 -0.00045 -2.17882 X7 -1.34254 0.00000 0.00000 -0.00010 -0.00007 -1.34260 Y7 -4.39108 0.00000 0.00000 -0.00057 -0.00059 -4.39168 Z7 1.31222 0.00000 0.00000 -0.00083 -0.00082 1.31140 X8 -3.96561 0.00000 0.00000 -0.00003 0.00001 -3.96560 Y8 -4.89134 0.00000 0.00000 -0.00106 -0.00108 -4.89242 Z8 1.48560 0.00000 0.00000 -0.00129 -0.00127 1.48434 X9 -0.68364 0.00000 0.00000 -0.00063 -0.00059 -0.68423 Y9 -2.22874 0.00000 0.00000 -0.00071 -0.00073 -2.22947 Z9 3.09218 0.00000 0.00000 -0.00045 -0.00044 3.09173 X10 1.85090 0.00000 0.00000 -0.00062 -0.00058 1.85032 Y10 -1.34056 0.00000 0.00000 -0.00053 -0.00055 -1.34111 Z10 2.79297 0.00000 0.00000 0.00013 0.00013 2.79310 X11 7.31546 0.00000 0.00000 -0.00108 -0.00103 7.31442 Y11 -4.52935 0.00000 0.00000 -0.00031 -0.00033 -4.52968 Z11 3.28630 0.00000 0.00000 0.00137 0.00134 3.28764 X12 7.73421 0.00000 0.00000 0.00051 0.00054 7.73475 Y12 -6.20547 0.00000 0.00000 0.00001 -0.00001 -6.20547 Z12 -1.18571 0.00000 0.00000 0.00139 0.00136 -1.18435 X13 6.60566 0.00000 0.00000 -0.00013 -0.00009 6.60557 Y13 -4.20562 0.00000 0.00000 -0.00014 -0.00015 -4.20577 Z13 0.51340 0.00000 0.00000 0.00114 0.00111 0.51451 X14 -5.08520 0.00000 0.00000 0.00004 0.00006 -5.08513 Y14 -4.44307 0.00000 0.00000 0.00000 -0.00002 -4.44309 Z14 -0.93704 0.00000 0.00000 -0.00113 -0.00110 -0.93814 X15 -5.33904 0.00000 0.00000 -0.00021 -0.00018 -5.33922 Y15 -6.93122 0.00000 0.00000 0.00058 0.00056 -6.93066 Z15 -2.36971 0.00000 0.00000 -0.00209 -0.00206 -2.37177 X16 -7.58539 0.00000 0.00000 0.00016 0.00019 -7.58520 Y16 -3.12448 0.00000 0.00000 0.00007 0.00004 -3.12444 Z16 -0.56725 0.00000 0.00000 -0.00064 -0.00060 -0.56785 X17 5.17860 0.00000 0.00000 0.00022 0.00024 5.17884 Y17 1.27731 0.00000 0.00000 -0.00018 -0.00019 1.27712 Z17 -1.30064 0.00000 0.00000 0.00087 0.00086 -1.29978 X18 5.68067 0.00000 0.00000 -0.00071 -0.00068 5.67999 Y18 0.84966 0.00000 0.00000 -0.00009 -0.00011 0.84956 Z18 2.01184 0.00000 0.00000 0.00104 0.00102 2.01286 X19 -0.30060 0.00000 0.00000 0.00001 0.00004 -0.30056 Y19 -5.13171 0.00000 0.00000 0.00020 0.00018 -5.13153 Z19 -2.59855 0.00000 0.00000 -0.00093 -0.00092 -2.59947 X20 -0.25341 0.00000 0.00000 0.00009 0.00013 -0.25329 Y20 -6.08440 0.00000 0.00000 -0.00047 -0.00048 -6.08489 Z20 1.74960 0.00000 0.00000 -0.00096 -0.00095 1.74865 X21 -2.01763 0.00000 0.00000 -0.00061 -0.00058 -2.01820 Y21 -0.69663 0.00000 0.00000 -0.00073 -0.00075 -0.69738 Z21 2.69791 0.00000 0.00000 -0.00057 -0.00055 2.69736 X22 -0.89039 0.00000 0.00000 -0.00099 -0.00094 -0.89134 Y22 -2.78839 0.00000 0.00000 -0.00093 -0.00095 -2.78934 Z22 5.06338 0.00000 0.00000 -0.00056 -0.00055 5.06284 X23 6.65191 0.00000 0.00000 -0.00125 -0.00120 6.65071 Y23 -6.35841 0.00000 0.00000 -0.00039 -0.00040 -6.35881 Z23 3.97218 0.00000 0.00000 0.00100 0.00098 3.97316 X24 6.44862 0.00000 0.00000 -0.00154 -0.00149 6.44713 Y24 -3.05090 0.00000 0.00000 -0.00044 -0.00045 -3.05135 Z24 4.43324 0.00000 0.00000 0.00118 0.00116 4.43440 X25 9.36544 0.00000 0.00000 -0.00115 -0.00110 9.36434 Y25 -4.43761 0.00000 0.00000 -0.00025 -0.00026 -4.43787 Z25 3.50145 0.00000 0.00000 0.00209 0.00205 3.50350 X26 7.11785 0.00000 0.00000 0.00037 0.00040 7.11825 Y26 -8.08019 0.00000 0.00000 -0.00005 -0.00006 -8.08025 Z26 -0.58721 0.00000 0.00000 0.00106 0.00104 -0.58617 X27 9.79323 0.00000 0.00000 0.00048 0.00051 9.79375 Y27 -6.12531 0.00000 0.00000 0.00006 0.00006 -6.12525 Z27 -1.09428 0.00000 0.00000 0.00210 0.00206 -1.09221 X28 7.12252 0.00000 0.00000 0.00116 0.00118 7.12370 Y28 -5.86991 0.00000 0.00000 0.00011 0.00009 -5.86982 Z28 -3.12516 0.00000 0.00000 0.00120 0.00117 -3.12399 X29 -6.15022 0.00000 0.00000 -0.00043 -0.00041 -6.15064 Y29 -6.58888 0.00000 0.00000 0.00134 0.00131 -6.58756 Z29 -4.23598 0.00001 0.00000 -0.00184 -0.00180 -4.23778 X30 -6.58149 0.00000 0.00000 -0.00010 -0.00007 -6.58156 Y30 -8.20557 0.00000 0.00000 0.00018 0.00016 -8.20541 Z30 -1.32729 0.00000 0.00000 -0.00247 -0.00243 -1.32973 X31 -3.51072 -0.00001 0.00000 -0.00028 -0.00025 -3.51097 Y31 -7.85869 0.00000 0.00000 0.00065 0.00063 -7.85806 Z31 -2.59808 0.00000 0.00000 -0.00269 -0.00267 -2.60075 X32 -8.40697 0.00000 0.00000 0.00051 0.00053 -8.40643 Y32 -2.62377 0.00000 0.00000 0.00143 0.00140 -2.62237 Z32 -2.39127 0.00000 0.00000 -0.00042 -0.00037 -2.39164 X33 -7.29337 0.00000 0.00000 0.00025 0.00028 -7.29309 Y33 -1.41693 -0.00001 0.00000 -0.00074 -0.00077 -1.41770 Z33 0.53862 0.00000 0.00000 0.00059 0.00063 0.53925 X34 -8.89399 0.00000 0.00000 -0.00017 -0.00014 -8.89413 Y34 -4.36772 0.00000 0.00000 -0.00043 -0.00045 -4.36817 Z34 0.43111 0.00000 0.00000 -0.00169 -0.00164 0.42946 X35 0.27456 0.00000 0.00000 0.00036 0.00038 0.27494 Y35 1.08351 0.00000 0.00000 -0.00005 -0.00007 1.08345 Z35 -2.14347 0.00000 0.00000 0.00000 0.00000 -2.14347 X36 -0.13879 0.00000 0.00000 0.00033 0.00036 -0.13844 Y36 3.85475 0.00000 0.00000 -0.00008 -0.00010 3.85465 Z36 0.61740 0.00000 0.00000 -0.00016 -0.00015 0.61725 X37 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Job cpu time: 1 days 13 hours 51 minutes 28.1 seconds. File lengths (MBytes): RWF= 3471 Int= 0 D2E= 0 Chk= 69 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 01:07:37 2013.