Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81195/Gau-9610.inp" -scrdir="/home/rzepa/run/81195/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9611. 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 22-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5473637.cx1b/rwf ---------------------------------------------------------------------- # opt=(Calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=water) # integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88961 1.85958 0.75513 O -2.83159 1.68778 -0.29344 C -0.52434 1.72222 0.07625 O -0.82996 1.33076 -1.23355 C 1.71797 0.60882 -0.14935 O 2.77929 0.00603 0.54867 C 2.27922 1.98629 -0.51653 O 3.104 2.25897 0.60354 C 1.24718 3.07478 -0.7352 O 0.1225 2.98108 0.12731 C -2.10963 3.26397 -1.9927 C -2.77967 0.90056 -2.5515 C -2.14728 1.81176 -1.52536 C 3.69498 1.02516 0.98098 C 5.01888 0.80974 0.25936 C 3.83292 0.9959 2.48824 H -2.04932 1.08101 1.4992 H -1.97139 2.84805 1.21362 H 1.48791 0.02505 -1.03944 H 2.89056 1.90724 -1.42464 H 1.69664 4.04859 -0.54428 H 0.91615 3.039 -1.77709 H -1.50718 3.34904 -2.89979 H -1.68094 3.90755 -1.22466 H -3.12482 3.59901 -2.21398 H -2.21719 0.9419 -3.48681 H -3.80426 1.22257 -2.74587 H -2.80361 -0.12493 -2.18532 H 5.41074 -0.18178 0.49512 H 5.74648 1.56037 0.57483 H 4.88342 0.8774 -0.82199 H 4.26225 0.0422 2.80187 H 2.84636 1.11452 2.93382 H 4.49257 1.80101 2.81918 O 0.61626 0.94283 2.02247 C -1.24568 -2.14486 0.66156 C -0.47978 -1.9311 -0.44788 C 0.45757 0.73685 0.721 O -0.08298 -0.51436 1.17361 H -0.90203 -1.31826 -1.24037 C 0.81847 -2.53694 -0.73589 C 1.56941 -3.22675 0.22332 C 1.33673 -2.40534 -2.02899 C 2.79902 -3.77164 -0.10751 H 1.20408 -3.32393 1.23831 C 2.57012 -2.95082 -2.35938 H 0.76479 -1.8698 -2.77985 C 3.30471 -3.63476 -1.39836 H 3.3725 -4.29887 0.64585 H 2.95717 -2.83944 -3.36533 H 4.26958 -4.05887 -1.651 H -0.83241 -2.72258 1.48123 C -2.64829 -1.75339 0.80819 C -3.13414 -1.39195 2.06954 C -3.52755 -1.78965 -0.27506 C -4.46412 -1.03508 2.23231 H -2.45653 -1.37532 2.91612 C -4.86108 -1.44173 -0.10855 H -3.17439 -2.12654 -1.24306 C -5.3296 -1.05792 1.14135 H -4.82974 -0.74503 3.21031 H -5.53407 -1.4752 -0.95705 H -6.37193 -0.79098 1.27238 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 -1.889613 -1.859579 -0.755125 2 8 0 -2.831589 -1.687782 0.293436 3 6 0 -0.524339 -1.722218 -0.076251 4 8 0 -0.829961 -1.330759 1.233551 5 6 0 1.717974 -0.608819 0.149353 6 8 0 2.779291 -0.006026 -0.548668 7 6 0 2.279222 -1.986287 0.516530 8 8 0 3.103998 -2.258972 -0.603537 9 6 0 1.247184 -3.074783 0.735201 10 8 0 0.122495 -2.981077 -0.127309 11 6 0 -2.109627 -3.263965 1.992697 12 6 0 -2.779670 -0.900561 2.551502 13 6 0 -2.147284 -1.811763 1.525361 14 6 0 3.694977 -1.025163 -0.980981 15 6 0 5.018881 -0.809742 -0.259361 16 6 0 3.832921 -0.995897 -2.488240 17 1 0 -2.049317 -1.081011 -1.499203 18 1 0 -1.971385 -2.848053 -1.213622 19 1 0 1.487908 -0.025049 1.039438 20 1 0 2.890559 -1.907241 1.424637 21 1 0 1.696638 -4.048585 0.544278 22 1 0 0.916145 -3.039003 1.777090 23 1 0 -1.507175 -3.349037 2.899785 24 1 0 -1.680944 -3.907552 1.224656 25 1 0 -3.124820 -3.599010 2.213979 26 1 0 -2.217189 -0.941898 3.486810 27 1 0 -3.804263 -1.222571 2.745873 28 1 0 -2.803606 0.124927 2.185316 29 1 0 5.410741 0.181782 -0.495120 30 1 0 5.746483 -1.560373 -0.574831 31 1 0 4.883421 -0.877403 0.821986 32 1 0 4.262246 -0.042200 -2.801874 33 1 0 2.846362 -1.114524 -2.933822 34 1 0 4.492574 -1.801010 -2.819182 35 8 0 0.616262 -0.942830 -2.022473 36 6 0 -1.245680 2.144860 -0.661564 37 6 0 -0.479779 1.931101 0.447880 38 6 0 0.457566 -0.736851 -0.721003 39 8 0 -0.082978 0.514357 -1.173606 40 1 0 -0.902034 1.318263 1.240371 41 6 0 0.818470 2.536941 0.735885 42 6 0 1.569413 3.226754 -0.223322 43 6 0 1.336726 2.405342 2.028988 44 6 0 2.799015 3.771640 0.107513 45 1 0 1.204079 3.323926 -1.238306 46 6 0 2.570116 2.950818 2.359376 47 1 0 0.764786 1.869797 2.779853 48 6 0 3.304712 3.634757 1.398364 49 1 0 3.372504 4.298871 -0.645848 50 1 0 2.957169 2.839440 3.365335 51 1 0 4.269576 4.058866 1.651002 52 1 0 -0.832405 2.722576 -1.481226 53 6 0 -2.648286 1.753385 -0.808189 54 6 0 -3.134137 1.391947 -2.069543 55 6 0 -3.527548 1.789647 0.275062 56 6 0 -4.464117 1.035080 -2.232309 57 1 0 -2.456532 1.375320 -2.916123 58 6 0 -4.861084 1.441727 0.108554 59 1 0 -3.174394 2.126540 1.243062 60 6 0 -5.329601 1.057918 -1.141349 61 1 0 -4.829737 0.745026 -3.210310 62 1 0 -5.534071 1.475196 0.957049 63 1 0 -6.371929 0.790984 -1.272384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1872374 0.1206631 0.0957165 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 3837.3801944247 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 = 3837.3159548596 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 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= 45840843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3888. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3909 422. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3888. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2040 1650. Error on total polarization charges = 0.01497 SCF Done: E(RwB97XD) = -1535.15296328 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 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 0.11956077D+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= 8.81D-02 9.34D-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= 6.82D-03 1.23D-02. 186 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 2.48D-04 2.79D-03. 186 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 3.64D-06 2.84D-04. 186 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 3.62D-08 2.19D-05. 186 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 2.44D-10 2.18D-06. 177 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 1.57D-12 1.37D-07. 68 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 1.02D-14 6.48D-09. 12 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 3.62D-15 4.24D-09. 5 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.94D-15 1.95D-09. 2 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 1.13D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 1381 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 -- -19.31177 -19.27218 -19.26475 -19.25827 -19.25643 Alpha occ. eigenvalues -- -19.25373 -19.25077 -10.39716 -10.39714 -10.39229 Alpha occ. eigenvalues -- -10.39057 -10.34567 -10.34152 -10.33910 -10.33786 Alpha occ. eigenvalues -- -10.33251 -10.33247 -10.31300 -10.31209 -10.30093 Alpha occ. eigenvalues -- -10.30084 -10.30005 -10.29969 -10.29835 -10.29782 Alpha occ. eigenvalues -- -10.29675 -10.29655 -10.29655 -10.29597 -10.27509 Alpha occ. eigenvalues -- -10.27131 -10.27091 -10.26623 -1.22851 -1.20827 Alpha occ. eigenvalues -- -1.19054 -1.15697 -1.10786 -1.10362 -1.02508 Alpha occ. eigenvalues -- -0.98272 -0.97663 -0.92472 -0.92075 -0.91258 Alpha occ. eigenvalues -- -0.87860 -0.86083 -0.86049 -0.85145 -0.83738 Alpha occ. eigenvalues -- -0.82929 -0.80394 -0.79784 -0.79172 -0.75209 Alpha occ. eigenvalues -- -0.74109 -0.72850 -0.71734 -0.71530 -0.69860 Alpha occ. eigenvalues -- -0.68760 -0.67855 -0.66664 -0.66242 -0.62981 Alpha occ. eigenvalues -- -0.62358 -0.62219 -0.61554 -0.60781 -0.58843 Alpha occ. eigenvalues -- -0.58413 -0.57501 -0.56940 -0.56475 -0.55847 Alpha occ. eigenvalues -- -0.55293 -0.55100 -0.54542 -0.54300 -0.53846 Alpha occ. eigenvalues -- -0.53463 -0.53148 -0.52087 -0.51843 -0.51603 Alpha occ. eigenvalues -- -0.51394 -0.50437 -0.50245 -0.48587 -0.48477 Alpha occ. eigenvalues -- -0.48323 -0.47956 -0.47807 -0.47615 -0.47554 Alpha occ. eigenvalues -- -0.46890 -0.46241 -0.45794 -0.45331 -0.44910 Alpha occ. eigenvalues -- -0.44828 -0.44676 -0.44073 -0.43646 -0.43531 Alpha occ. eigenvalues -- -0.43442 -0.43120 -0.42653 -0.41646 -0.41223 Alpha occ. eigenvalues -- -0.38749 -0.38083 -0.37004 -0.36756 -0.35496 Alpha occ. eigenvalues -- -0.34904 -0.34516 -0.34354 -0.33889 -0.32804 Alpha occ. eigenvalues -- -0.29631 Alpha virt. eigenvalues -- -0.05057 -0.00435 0.04829 0.04873 0.06371 Alpha virt. eigenvalues -- 0.10687 0.11051 0.12048 0.12701 0.13409 Alpha virt. eigenvalues -- 0.13806 0.14353 0.15381 0.15523 0.15906 Alpha virt. eigenvalues -- 0.16350 0.16631 0.16842 0.17574 0.17795 Alpha virt. eigenvalues -- 0.17993 0.18700 0.18896 0.19313 0.19515 Alpha virt. eigenvalues -- 0.19689 0.20215 0.20834 0.21093 0.21271 Alpha virt. eigenvalues -- 0.21489 0.21767 0.22190 0.22701 0.23013 Alpha virt. eigenvalues -- 0.23445 0.23579 0.23676 0.24583 0.24913 Alpha virt. eigenvalues -- 0.25391 0.25620 0.25989 0.26836 0.27519 Alpha virt. eigenvalues -- 0.27902 0.28857 0.29280 0.30447 0.31003 Alpha virt. eigenvalues -- 0.31097 0.31294 0.31577 0.32011 0.32277 Alpha virt. eigenvalues -- 0.33240 0.33661 0.34473 0.34688 0.35177 Alpha virt. eigenvalues -- 0.35257 0.36117 0.36537 0.36724 0.37117 Alpha virt. eigenvalues -- 0.37584 0.37810 0.38159 0.38718 0.39067 Alpha virt. eigenvalues -- 0.39799 0.40725 0.41511 0.41631 0.42531 Alpha virt. eigenvalues -- 0.43219 0.43699 0.44508 0.45156 0.45683 Alpha virt. eigenvalues -- 0.46005 0.46555 0.46951 0.47513 0.48289 Alpha virt. eigenvalues -- 0.48474 0.48617 0.48970 0.49024 0.49700 Alpha virt. eigenvalues -- 0.49927 0.50274 0.50328 0.50759 0.51065 Alpha virt. eigenvalues -- 0.51451 0.51958 0.52283 0.52566 0.53345 Alpha virt. eigenvalues -- 0.53546 0.53658 0.54113 0.54492 0.55079 Alpha virt. eigenvalues -- 0.55264 0.55776 0.56623 0.57154 0.57647 Alpha virt. eigenvalues -- 0.58148 0.58840 0.59143 0.59249 0.60032 Alpha virt. eigenvalues -- 0.60250 0.60806 0.61501 0.61944 0.62235 Alpha virt. eigenvalues -- 0.62572 0.63377 0.63730 0.64465 0.64509 Alpha virt. eigenvalues -- 0.65068 0.65373 0.65623 0.66069 0.66414 Alpha virt. eigenvalues -- 0.66895 0.67375 0.67424 0.67747 0.67941 Alpha virt. eigenvalues -- 0.67964 0.68203 0.68323 0.68972 0.69072 Alpha virt. eigenvalues -- 0.69306 0.69717 0.70151 0.70197 0.70606 Alpha virt. eigenvalues -- 0.70965 0.71365 0.71435 0.71768 0.72214 Alpha virt. eigenvalues -- 0.72507 0.72701 0.73199 0.73905 0.74022 Alpha virt. eigenvalues -- 0.74703 0.75533 0.76220 0.77025 0.77524 Alpha virt. eigenvalues -- 0.77993 0.78529 0.79230 0.79536 0.80196 Alpha virt. eigenvalues -- 0.81092 0.81537 0.81622 0.82449 0.83000 Alpha virt. eigenvalues -- 0.83088 0.83972 0.84583 0.86298 0.86580 Alpha virt. eigenvalues -- 0.87930 0.88532 0.88591 0.89588 0.90325 Alpha virt. eigenvalues -- 0.90550 0.91284 0.92387 0.92691 0.93571 Alpha virt. eigenvalues -- 0.93819 0.94144 0.95102 0.95730 0.96253 Alpha virt. eigenvalues -- 0.97093 0.97209 0.98066 0.99011 0.99320 Alpha virt. eigenvalues -- 1.00275 1.00555 1.01557 1.02141 1.02838 Alpha virt. eigenvalues -- 1.02892 1.03831 1.05461 1.06105 1.06939 Alpha virt. eigenvalues -- 1.07458 1.07946 1.08957 1.09763 1.10405 Alpha virt. eigenvalues -- 1.11110 1.11427 1.12007 1.12895 1.13256 Alpha virt. eigenvalues -- 1.13721 1.14634 1.15167 1.15712 1.16627 Alpha virt. eigenvalues -- 1.16881 1.17781 1.18059 1.18879 1.19735 Alpha virt. eigenvalues -- 1.20818 1.21084 1.21384 1.22190 1.22939 Alpha virt. eigenvalues -- 1.23695 1.23914 1.25684 1.26171 1.27279 Alpha virt. eigenvalues -- 1.27535 1.28525 1.30192 1.31037 1.32302 Alpha virt. eigenvalues -- 1.32845 1.34132 1.34720 1.35618 1.35890 Alpha virt. eigenvalues -- 1.37053 1.37780 1.39451 1.40064 1.41885 Alpha virt. eigenvalues -- 1.43521 1.44173 1.45540 1.45669 1.46580 Alpha virt. eigenvalues -- 1.47820 1.47903 1.49049 1.50024 1.50702 Alpha virt. eigenvalues -- 1.51722 1.52363 1.52608 1.53281 1.53677 Alpha virt. eigenvalues -- 1.54288 1.54517 1.54698 1.55104 1.55273 Alpha virt. eigenvalues -- 1.55426 1.56253 1.56500 1.57581 1.57884 Alpha virt. eigenvalues -- 1.58255 1.59696 1.59965 1.60317 1.60730 Alpha virt. eigenvalues -- 1.61219 1.61279 1.61864 1.62353 1.63111 Alpha virt. eigenvalues -- 1.63388 1.63659 1.63788 1.64591 1.64763 Alpha virt. eigenvalues -- 1.65282 1.66012 1.66542 1.67019 1.67125 Alpha virt. eigenvalues -- 1.67572 1.68048 1.68539 1.69173 1.69499 Alpha virt. eigenvalues -- 1.69738 1.70115 1.70950 1.71694 1.71719 Alpha virt. eigenvalues -- 1.72109 1.72678 1.73407 1.74040 1.74359 Alpha virt. eigenvalues -- 1.75265 1.75836 1.76338 1.77101 1.77543 Alpha virt. eigenvalues -- 1.78259 1.78740 1.78983 1.79509 1.80187 Alpha virt. eigenvalues -- 1.80496 1.80793 1.81361 1.82626 1.82875 Alpha virt. eigenvalues -- 1.83550 1.83872 1.84597 1.84937 1.85049 Alpha virt. eigenvalues -- 1.85824 1.86138 1.86596 1.87083 1.87781 Alpha virt. eigenvalues -- 1.87945 1.88148 1.89152 1.91700 1.91904 Alpha virt. eigenvalues -- 1.92163 1.92646 1.93704 1.94539 1.95008 Alpha virt. eigenvalues -- 1.95787 1.96162 1.96990 1.97608 1.98258 Alpha virt. eigenvalues -- 1.98614 1.98975 1.99253 1.99741 2.00020 Alpha virt. eigenvalues -- 2.00122 2.00338 2.00702 2.00853 2.01063 Alpha virt. eigenvalues -- 2.01736 2.02086 2.02320 2.03157 2.03495 Alpha virt. eigenvalues -- 2.03847 2.04177 2.05073 2.06198 2.06725 Alpha virt. eigenvalues -- 2.07179 2.07952 2.08158 2.09073 2.10482 Alpha virt. eigenvalues -- 2.11132 2.11988 2.13301 2.14992 2.15721 Alpha virt. eigenvalues -- 2.16585 2.16978 2.17746 2.18181 2.20494 Alpha virt. eigenvalues -- 2.21670 2.22002 2.23671 2.24319 2.25517 Alpha virt. eigenvalues -- 2.25892 2.26220 2.27314 2.27940 2.28214 Alpha virt. eigenvalues -- 2.30517 2.31886 2.32700 2.33703 2.34351 Alpha virt. eigenvalues -- 2.35449 2.35994 2.37124 2.37383 2.38222 Alpha virt. eigenvalues -- 2.39415 2.39907 2.40628 2.41312 2.41492 Alpha virt. eigenvalues -- 2.42039 2.42407 2.43034 2.43319 2.43918 Alpha virt. eigenvalues -- 2.45554 2.45795 2.46586 2.48404 2.49098 Alpha virt. eigenvalues -- 2.50016 2.50299 2.51638 2.51831 2.52522 Alpha virt. eigenvalues -- 2.53537 2.54486 2.55242 2.56803 2.57247 Alpha virt. eigenvalues -- 2.57821 2.59044 2.60228 2.61010 2.61486 Alpha virt. eigenvalues -- 2.62061 2.63563 2.64122 2.64780 2.64911 Alpha virt. eigenvalues -- 2.65267 2.65326 2.66082 2.67000 2.67467 Alpha virt. eigenvalues -- 2.68313 2.68540 2.68749 2.69661 2.69927 Alpha virt. eigenvalues -- 2.70051 2.71086 2.71330 2.72227 2.72723 Alpha virt. eigenvalues -- 2.73166 2.73468 2.73929 2.74223 2.74826 Alpha virt. eigenvalues -- 2.75011 2.75788 2.77334 2.77904 2.78059 Alpha virt. eigenvalues -- 2.78807 2.78960 2.80649 2.82031 2.83457 Alpha virt. eigenvalues -- 2.84186 2.84818 2.85814 2.86382 2.87207 Alpha virt. eigenvalues -- 2.87690 2.88550 2.89238 2.90175 2.91406 Alpha virt. eigenvalues -- 2.92085 2.92753 2.93157 2.93432 2.94392 Alpha virt. eigenvalues -- 2.94683 2.95591 2.96148 2.96681 2.97326 Alpha virt. eigenvalues -- 2.98038 2.98600 2.99401 2.99849 3.00500 Alpha virt. eigenvalues -- 3.00552 3.01172 3.03053 3.03547 3.05372 Alpha virt. eigenvalues -- 3.05905 3.07339 3.07770 3.08296 3.08721 Alpha virt. eigenvalues -- 3.09973 3.10963 3.12300 3.12575 3.13967 Alpha virt. eigenvalues -- 3.15998 3.16145 3.17021 3.18271 3.19521 Alpha virt. eigenvalues -- 3.20168 3.20644 3.21013 3.21759 3.23704 Alpha virt. eigenvalues -- 3.25624 3.26430 3.27090 3.27574 3.28575 Alpha virt. eigenvalues -- 3.29586 3.30474 3.31353 3.32786 3.33206 Alpha virt. eigenvalues -- 3.34779 3.35353 3.36820 3.38062 3.39883 Alpha virt. eigenvalues -- 3.40701 3.43592 3.43845 3.45539 3.46684 Alpha virt. eigenvalues -- 3.47397 3.47539 3.48665 3.50128 3.51540 Alpha virt. eigenvalues -- 3.53089 3.54541 3.57494 3.57754 3.59406 Alpha virt. eigenvalues -- 3.60343 3.62113 3.63016 3.64252 3.72008 Alpha virt. eigenvalues -- 3.72575 3.76551 3.78787 3.80083 3.87599 Alpha virt. eigenvalues -- 3.87948 3.88925 3.89090 3.90799 3.91736 Alpha virt. eigenvalues -- 3.92824 3.93004 3.94987 3.96038 4.00495 Alpha virt. eigenvalues -- 4.01958 4.03010 4.06631 4.06892 4.08268 Alpha virt. eigenvalues -- 4.10720 4.11824 4.12548 4.13413 4.13728 Alpha virt. eigenvalues -- 4.19901 4.21574 4.22241 4.22567 4.23472 Alpha virt. eigenvalues -- 4.23916 4.25636 4.27012 4.28417 4.31802 Alpha virt. eigenvalues -- 4.34916 4.38365 4.38778 4.40065 4.44804 Alpha virt. eigenvalues -- 4.45946 4.64515 4.93068 4.93880 5.03237 Alpha virt. eigenvalues -- 5.12180 5.15286 5.16376 5.17122 5.19280 Alpha virt. eigenvalues -- 5.21557 5.24530 5.28158 5.33587 5.41392 Alpha virt. eigenvalues -- 5.42658 5.45256 5.50284 5.54785 5.66079 Alpha virt. eigenvalues -- 5.70060 5.79554 5.86552 5.94126 5.98097 Alpha virt. eigenvalues -- 23.62639 23.72326 23.75909 23.80545 23.81308 Alpha virt. eigenvalues -- 23.86601 23.96096 23.97968 24.00102 24.00489 Alpha virt. eigenvalues -- 24.03722 24.04565 24.05326 24.06292 24.06509 Alpha virt. eigenvalues -- 24.07191 24.08481 24.08706 24.08841 24.19515 Alpha virt. eigenvalues -- 24.19802 24.23625 24.23726 24.25792 24.32564 Alpha virt. eigenvalues -- 24.32858 49.98803 50.05996 50.07942 50.08535 Alpha virt. eigenvalues -- 50.11310 50.13626 50.15017 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.077319 2 O -0.384893 3 C 0.062335 4 O -0.366421 5 C 0.003970 6 O -0.381619 7 C -0.039010 8 O -0.381577 9 C 0.020925 10 O -0.376822 11 C -0.259184 12 C -0.268503 13 C 0.137003 14 C 0.146212 15 C -0.243227 16 C -0.266521 17 H 0.152225 18 H 0.136574 19 H 0.170867 20 H 0.150201 21 H 0.143740 22 H 0.145691 23 H 0.132790 24 H 0.132334 25 H 0.130920 26 H 0.136275 27 H 0.136677 28 H 0.117766 29 H 0.127028 30 H 0.124748 31 H 0.118933 32 H 0.121635 33 H 0.128493 34 H 0.122921 35 O -0.388608 36 C -0.002487 37 C -0.161123 38 C 0.445571 39 O -0.331806 40 H 0.171350 41 C -0.036353 42 C -0.074773 43 C -0.112056 44 C -0.122896 45 H 0.127187 46 C -0.117222 47 H 0.136041 48 C -0.108449 49 H 0.133131 50 H 0.134432 51 H 0.135090 52 H 0.180110 53 C -0.040536 54 C -0.110217 55 C -0.106340 56 C -0.118973 57 H 0.131942 58 C -0.114068 59 H 0.148102 60 C -0.109401 61 H 0.134426 62 H 0.133306 63 H 0.134812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366118 2 O -0.384893 3 C 0.062335 4 O -0.366421 5 C 0.174837 6 O -0.381619 7 C 0.111191 8 O -0.381577 9 C 0.310356 10 O -0.376822 11 C 0.136860 12 C 0.122215 13 C 0.137003 14 C 0.146212 15 C 0.127483 16 C 0.106527 35 O -0.388608 36 C 0.177622 37 C 0.010228 38 C 0.445571 39 O -0.331806 41 C -0.036353 42 C 0.052413 43 C 0.023985 44 C 0.010235 46 C 0.017210 48 C 0.026641 53 C -0.040536 54 C 0.021725 55 C 0.041762 56 C 0.015454 58 C 0.019238 60 C 0.025411 APT charges: 1 1 C -0.696280 2 O -0.098607 3 C 0.099549 4 O -0.199934 5 C -0.006120 6 O -0.164381 7 C -0.459541 8 O -0.138456 9 C -1.143668 10 O -0.200451 11 C -1.395246 12 C -1.132400 13 C -0.065948 14 C -0.118152 15 C -1.427379 16 C -1.195000 17 H 0.221726 18 H 0.618103 19 H 0.227325 20 H 0.531433 21 H 0.838338 22 H 0.347501 23 H 0.397348 24 H 0.275018 25 H 0.800047 26 H 0.415517 27 H 0.812620 28 H 0.038895 29 H 0.459082 30 H 0.881112 31 H 0.184022 32 H 0.498962 33 H -0.059644 34 H 0.853021 35 O -0.134412 36 C -0.490122 37 C -0.184888 38 C 0.021112 39 O -0.176800 40 H 0.211973 41 C -0.382654 42 C -0.495055 43 C -0.472713 44 C -0.566859 45 H 0.305359 46 C -0.594395 47 H 0.223025 48 C -0.741577 49 H 0.870681 50 H 0.795200 51 H 1.127016 52 H 0.533817 53 C -0.286946 54 C -0.475554 55 C -0.529722 56 C -0.607654 57 H 0.243789 58 C -0.569101 59 H 0.237722 60 C -0.768988 61 H 0.870205 62 H 0.857332 63 H 1.181798 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143549 2 O -0.098607 3 C 0.099549 4 O -0.199934 5 C 0.221205 6 O -0.164381 7 C 0.071892 8 O -0.138456 9 C 0.042172 10 O -0.200451 11 C 0.077167 12 C 0.134632 13 C -0.065948 14 C -0.118152 15 C 0.096837 16 C 0.097339 35 O -0.134412 36 C 0.043695 37 C 0.027085 38 C 0.021112 39 O -0.176800 41 C -0.382654 42 C -0.189697 43 C -0.249688 44 C 0.303822 46 C 0.200805 48 C 0.385439 53 C -0.286946 54 C -0.231766 55 C -0.292000 56 C 0.262552 58 C 0.288232 60 C 0.412810 Electronic spatial extent (au): = 12399.4145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4385 Y= 3.4037 Z= 6.0550 Tot= 7.0935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.0447 YY= -190.3573 ZZ= -180.8301 XY= 4.5839 XZ= 5.7531 YZ= -9.8181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3660 YY= -9.9466 ZZ= -0.4194 XY= 4.5839 XZ= 5.7531 YZ= -9.8181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7900 YYY= -42.0413 ZZZ= 21.8032 XYY= 38.6473 XXY= 20.7862 XXZ= 6.1316 XZZ= -15.3705 YZZ= -0.4179 YYZ= 12.8069 XYZ= -3.6093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8325.5651 YYYY= -5217.7715 ZZZZ= -2273.0740 XXXY= 87.5785 XXXZ= 0.5199 YYYX= 177.7290 YYYZ= -132.2650 ZZZX= 55.9138 ZZZY= -26.8063 XXYY= -2328.6985 XXZZ= -1722.0703 YYZZ= -1209.6485 XXYZ= 42.4335 YYXZ= -16.1311 ZZXY= 45.5368 N-N= 3.837315954860D+03 E-N=-1.126273739641D+04 KE= 1.529583734795D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 387.712 7.055 328.629 -0.629 38.897 378.439 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 -0.000032624 -0.000263044 -0.000099179 2 8 0.000188954 0.000485832 0.000156802 3 6 -0.000159880 -0.000595927 -0.000361715 4 8 0.000407175 0.000005630 0.000004382 5 6 0.000004835 -0.000027732 0.000091269 6 8 0.000110957 0.000074758 -0.000038372 7 6 0.000119214 -0.000075357 -0.000061019 8 8 0.000018760 -0.000015264 -0.000039692 9 6 -0.000225958 0.000011239 0.000096155 10 8 0.000152906 0.000447612 -0.000160865 11 6 -0.000118024 0.000080168 -0.000001803 12 6 -0.000229577 -0.000716845 -0.000605272 13 6 -0.000651299 -0.000399021 0.000271281 14 6 0.000035039 -0.000159599 0.000027652 15 6 -0.000036697 0.000048526 -0.000002269 16 6 0.000059980 0.000022638 0.000073248 17 1 0.000071752 0.000041277 0.000011373 18 1 -0.000136968 -0.000112914 -0.000020367 19 1 -0.000047469 -0.000077724 -0.000099948 20 1 0.000019147 0.000000146 -0.000000082 21 1 0.000039363 0.000011327 -0.000007565 22 1 0.000012046 -0.000011075 -0.000006862 23 1 -0.000021856 -0.000035392 0.000025197 24 1 0.000020941 -0.000038297 -0.000034601 25 1 -0.000010402 -0.000018251 0.000006365 26 1 -0.000262319 0.000091366 0.000516149 27 1 0.000076140 0.000228672 -0.000104168 28 1 0.000882991 0.000837454 0.000170984 29 1 -0.000006514 0.000003955 0.000007610 30 1 -0.000011165 0.000006134 0.000009756 31 1 0.000003546 -0.000001743 -0.000005310 32 1 0.000010009 -0.000008291 -0.000003327 33 1 -0.000032613 -0.000041113 -0.000020322 34 1 0.000009296 -0.000002118 0.000028373 35 8 -0.001114094 -0.002503538 -0.001595293 36 6 -0.002255952 -0.003312356 -0.000922527 37 6 -0.000979047 -0.003241049 -0.004074827 38 6 -0.000047801 -0.000077557 0.000050227 39 8 0.004580353 0.009424178 0.006781039 40 1 -0.000013476 -0.000045023 0.000048197 41 6 -0.000039175 -0.000043393 0.000006000 42 6 0.000022195 -0.000006009 0.000050997 43 6 -0.000123932 0.000033710 -0.000026145 44 6 0.000019453 0.000009159 0.000044936 45 1 0.000018490 0.000076149 0.000006478 46 6 0.000029038 0.000042953 0.000036504 47 1 0.000001900 0.000052373 0.000050438 48 6 0.000041211 0.000022297 -0.000044830 49 1 0.000001817 0.000004525 -0.000002730 50 1 0.000006065 -0.000004379 -0.000000683 51 1 -0.000008317 -0.000014621 -0.000000672 52 1 0.000087881 -0.000107508 -0.000048925 53 6 -0.000159077 -0.000198320 0.000164684 54 6 -0.000118086 -0.000062128 -0.000031165 55 6 -0.000018152 0.000116382 -0.000063787 56 6 0.000430604 0.000003279 -0.000200663 57 1 -0.000039395 -0.000087964 0.000028870 58 6 0.000039392 -0.000302759 -0.000694741 59 1 0.000021603 0.000156664 0.000036008 60 6 -0.000528020 0.000112099 0.000683323 61 1 0.000031799 0.000053309 0.000017066 62 1 -0.000213037 -0.000125745 0.000039341 63 1 0.000066073 0.000228242 -0.000160978 ------------------------------------------------------------------- Cartesian Forces: Max 0.009424178 RMS 0.001073563 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 --- -0.11745 0.00005 0.00019 0.00024 0.00034 Eigenvalues --- 0.00047 0.00061 0.00072 0.00080 0.00107 Eigenvalues --- 0.00117 0.00151 0.00166 0.00181 0.00244 Eigenvalues --- 0.00257 0.00270 0.00342 0.00389 0.00407 Eigenvalues --- 0.00564 0.00660 0.00801 0.00856 0.00865 Eigenvalues --- 0.01131 0.01234 0.01450 0.01473 0.01494 Eigenvalues --- 0.01553 0.01708 0.01888 0.01966 0.02406 Eigenvalues --- 0.02584 0.02747 0.02989 0.03008 0.03168 Eigenvalues --- 0.03303 0.03388 0.03495 0.03848 0.03997 Eigenvalues --- 0.04482 0.04651 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05961 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07010 Eigenvalues --- 0.07223 0.07366 0.07493 0.07520 0.08179 Eigenvalues --- 0.08591 0.08936 0.09177 0.09493 0.09620 Eigenvalues --- 0.09663 0.09910 0.10292 0.10318 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11197 0.11577 Eigenvalues --- 0.11871 0.12008 0.12457 0.12908 0.13011 Eigenvalues --- 0.13210 0.13806 0.14500 0.14791 0.15603 Eigenvalues --- 0.16136 0.17575 0.17646 0.18341 0.18465 Eigenvalues --- 0.18610 0.19763 0.20019 0.20479 0.20486 Eigenvalues --- 0.20580 0.21217 0.21968 0.22296 0.22566 Eigenvalues --- 0.23328 0.23623 0.24568 0.24900 0.25473 Eigenvalues --- 0.26246 0.26854 0.30109 0.30486 0.33141 Eigenvalues --- 0.34199 0.36002 0.37758 0.37829 0.40814 Eigenvalues --- 0.42784 0.43202 0.44187 0.44436 0.45941 Eigenvalues --- 0.48753 0.50554 0.53388 0.55315 0.56837 Eigenvalues --- 0.56936 0.58062 0.59978 0.61695 0.63111 Eigenvalues --- 0.64002 0.67060 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74695 0.75896 0.76580 0.78190 Eigenvalues --- 0.78736 0.79382 0.79483 0.80255 0.81102 Eigenvalues --- 0.82764 0.83997 0.84123 0.84874 0.85211 Eigenvalues --- 0.85629 0.85861 0.86854 0.87958 0.88594 Eigenvalues --- 0.89639 0.90111 0.90864 0.93466 0.94750 Eigenvalues --- 0.97904 1.01861 1.02250 1.02902 1.10857 Eigenvalues --- 1.11010 1.13695 1.13797 1.26830 1.30621 Eigenvalues --- 1.30763 1.30945 1.33462 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60939 0.51806 0.28203 -0.27531 -0.21361 Y36 Y37 X37 Z36 X35 1 -0.19981 -0.18657 -0.14921 -0.14772 -0.12321 RFO step: Lambda0=1.463327966D-03 Lambda=-3.32780837D-04. Linear search not attempted -- option 19 set. TrRot= 0.000213 0.000809 0.000757 -0.350930 0.000042 0.350819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.57085 -0.00003 0.00000 0.00015 0.00081 -3.57004 Y1 3.51410 -0.00026 0.00000 -0.01616 -0.01498 3.49912 Z1 1.42698 -0.00010 0.00000 0.01729 0.01824 1.44522 X2 -5.35093 0.00019 0.00000 -0.00109 -0.00055 -5.35148 Y2 3.18945 0.00049 0.00000 -0.01286 -0.01145 3.17799 Z2 -0.55451 0.00016 0.00000 0.01653 0.01755 -0.53697 X3 -0.99086 -0.00016 0.00000 0.00040 0.00098 -0.98988 Y3 3.25452 -0.00060 0.00000 -0.01249 -0.01157 3.24295 Z3 0.14409 -0.00036 0.00000 0.02000 0.02084 0.16493 X4 -1.56840 0.00041 0.00000 -0.00004 0.00036 -1.56804 Y4 2.51477 0.00001 0.00000 -0.02297 -0.02195 2.49282 Z4 -2.33107 0.00000 0.00000 0.02107 0.02192 -2.30915 X5 3.24650 0.00000 0.00000 -0.00456 -0.00423 3.24227 Y5 1.15050 -0.00003 0.00000 -0.00412 -0.00367 1.14683 Z5 -0.28224 0.00009 0.00000 0.02314 0.02378 -0.25845 X6 5.25210 0.00011 0.00000 0.01544 0.01570 5.26780 Y6 0.01139 0.00007 0.00000 0.00131 0.00152 0.01291 Z6 1.03683 -0.00004 0.00000 0.00155 0.00210 1.03893 X7 4.30711 0.00012 0.00000 -0.00897 -0.00838 4.29873 Y7 3.75354 -0.00008 0.00000 -0.00865 -0.00830 3.74524 Z7 -0.97610 -0.00006 0.00000 0.00145 0.00209 -0.97401 X8 5.86571 0.00002 0.00000 0.01305 0.01378 5.87948 Y8 4.26884 -0.00002 0.00000 0.00333 0.00347 4.27231 Z8 1.14052 -0.00004 0.00000 -0.01729 -0.01670 1.12382 X9 2.35684 -0.00023 0.00000 -0.01145 -0.01065 2.34618 Y9 5.81050 0.00001 0.00000 -0.00908 -0.00851 5.80198 Z9 -1.38933 0.00010 0.00000 0.00029 0.00104 -1.38829 X10 0.23148 0.00015 0.00000 -0.01365 -0.01280 0.21868 Y10 5.63342 0.00045 0.00000 -0.00081 -0.00003 5.63339 Z10 0.24058 -0.00016 0.00000 -0.00412 -0.00329 0.23729 X11 -3.98662 -0.00012 0.00000 -0.00133 -0.00058 -3.98720 Y11 6.16800 0.00008 0.00000 -0.02000 -0.01869 6.14931 Z11 -3.76565 0.00000 0.00000 0.01342 0.01443 -3.75122 X12 -5.25282 -0.00023 0.00000 0.00992 0.01013 -5.24268 Y12 1.70181 -0.00072 0.00000 -0.02030 -0.01884 1.68298 Z12 -4.82164 -0.00061 0.00000 0.01434 0.01533 -4.80631 X13 -4.05778 -0.00065 0.00000 0.00165 0.00212 -4.05565 Y13 3.42374 -0.00040 0.00000 -0.01923 -0.01793 3.40581 Z13 -2.88251 0.00027 0.00000 0.01790 0.01886 -2.86365 X14 6.98249 0.00004 0.00000 0.01287 0.01337 6.99586 Y14 1.93728 -0.00016 0.00000 0.00503 0.00503 1.94231 Z14 1.85379 0.00003 0.00000 -0.00843 -0.00792 1.84586 X15 9.48431 -0.00004 0.00000 0.01135 0.01176 9.49607 Y15 1.53019 0.00005 0.00000 0.00377 0.00351 1.53370 Z15 0.49012 0.00000 0.00000 -0.01107 -0.01067 0.47945 X16 7.24317 0.00006 0.00000 0.01699 0.01760 7.26077 Y16 1.88197 0.00002 0.00000 0.01655 0.01649 1.89846 Z16 4.70209 0.00007 0.00000 -0.00789 -0.00740 4.69470 X17 -3.87265 0.00007 0.00000 0.00522 0.00577 -3.86688 Y17 2.04281 0.00004 0.00000 -0.01971 -0.01851 2.02431 Z17 2.83308 0.00001 0.00000 0.01430 0.01524 2.84832 X18 -3.72538 -0.00014 0.00000 -0.00762 -0.00672 -3.73210 Y18 5.38204 -0.00011 0.00000 -0.01922 -0.01803 5.36401 Z18 2.29341 -0.00002 0.00000 0.02192 0.02290 2.31632 X19 2.81174 -0.00005 0.00000 -0.01510 -0.01496 2.79678 Y19 0.04734 -0.00008 0.00000 -0.00786 -0.00733 0.04001 Z19 -1.96425 -0.00010 0.00000 0.02845 0.02909 -1.93516 X20 5.46236 0.00002 0.00000 -0.02241 -0.02190 5.44046 Y20 3.60416 0.00000 0.00000 -0.01850 -0.01825 3.58591 Z20 -2.69217 0.00000 0.00000 -0.00750 -0.00691 -2.69908 X21 3.20618 0.00004 0.00000 -0.00937 -0.00835 3.19783 Y21 7.65072 0.00001 0.00000 -0.00830 -0.00783 7.64288 Z21 -1.02854 -0.00001 0.00000 -0.00621 -0.00547 -1.03401 X22 1.73126 0.00001 0.00000 -0.00864 -0.00792 1.72334 Y22 5.74288 -0.00001 0.00000 -0.01432 -0.01365 5.72923 Z22 -3.35821 -0.00001 0.00000 -0.00091 -0.00013 -3.35835 X23 -2.84815 -0.00002 0.00000 0.00340 0.00410 -2.84405 Y23 6.32876 -0.00004 0.00000 -0.02039 -0.01918 6.30958 Z23 -5.47980 0.00003 0.00000 0.01657 0.01753 -5.46227 X24 -3.17652 0.00002 0.00000 -0.00851 -0.00757 -3.18409 Y24 7.38420 -0.00004 0.00000 -0.01612 -0.01492 7.36928 Z24 -2.31426 -0.00003 0.00000 0.01366 0.01465 -2.29961 X25 -5.90505 -0.00001 0.00000 -0.00206 -0.00126 -5.90631 Y25 6.80114 -0.00002 0.00000 -0.02669 -0.02516 6.77598 Z25 -4.18381 0.00001 0.00000 0.00580 0.00689 -4.17693 X26 -4.18988 -0.00026 0.00000 -0.01803 -0.01787 -4.20775 Y26 1.77993 0.00009 0.00000 0.02735 0.02872 1.80865 Z26 -6.58912 0.00052 0.00000 0.00157 0.00252 -6.58659 X27 -7.18902 0.00008 0.00000 -0.00983 -0.00957 -7.19859 Y27 2.31032 0.00023 0.00000 -0.06154 -0.05986 2.25047 Z27 -5.18895 -0.00010 0.00000 0.05138 0.05246 -5.13649 X28 -5.29805 0.00088 0.00000 0.07928 0.07930 -5.21874 Y28 -0.23608 0.00084 0.00000 -0.02601 -0.02456 -0.26064 Z28 -4.12965 0.00017 0.00000 -0.00507 -0.00411 -4.13376 X29 10.22482 -0.00001 0.00000 0.01416 0.01437 10.23919 Y29 -0.34352 0.00000 0.00000 0.00537 0.00503 -0.33849 Z29 0.93564 0.00001 0.00000 -0.00845 -0.00810 0.92754 X30 10.85928 -0.00001 0.00000 0.01121 0.01180 10.87108 Y30 2.94868 0.00001 0.00000 0.00627 0.00586 2.95453 Z30 1.08627 0.00001 0.00000 -0.01637 -0.01600 1.07028 X31 9.22833 0.00000 0.00000 0.00701 0.00735 9.23568 Y31 1.65805 0.00000 0.00000 -0.00020 -0.00040 1.65765 Z31 -1.55333 -0.00001 0.00000 -0.01090 -0.01049 -1.56381 X32 8.05448 0.00001 0.00000 0.03020 0.03064 8.08511 Y32 0.07975 -0.00001 0.00000 0.02382 0.02365 0.10340 Z32 5.29477 0.00000 0.00000 -0.00296 -0.00252 5.29225 X33 5.37884 -0.00003 0.00000 0.01296 0.01362 5.39247 Y33 2.10615 -0.00004 0.00000 0.00508 0.00521 2.11136 Z33 5.54412 -0.00002 0.00000 -0.01382 -0.01324 5.53088 X34 8.48973 0.00001 0.00000 0.00680 0.00760 8.49734 Y34 3.40342 0.00000 0.00000 0.02713 0.02692 3.43033 Z34 5.32748 0.00003 0.00000 -0.01273 -0.01225 5.31523 X35 1.16457 -0.00111 0.00000 0.03919 0.03976 1.20433 Y35 1.78169 -0.00250 0.00000 0.07797 0.07859 1.86028 Z35 3.82192 -0.00160 0.00000 0.01526 0.01600 3.83792 X36 -2.35399 -0.00226 0.00000 0.00578 0.00559 -2.34840 Y36 -4.05320 -0.00331 0.00000 0.05153 0.05259 -4.00061 Z36 1.25017 -0.00092 0.00000 0.01590 0.01669 1.26687 X37 -0.90665 -0.00098 0.00000 0.02395 0.02373 -0.88292 Y37 -3.64925 -0.00324 0.00000 0.04762 0.04854 -3.60071 Z37 -0.84637 -0.00407 0.00000 0.00381 0.00455 -0.84182 X38 0.86467 -0.00005 0.00000 0.00961 0.01003 0.87471 Y38 1.39245 -0.00008 0.00000 0.00883 0.00952 1.40197 Z38 1.36250 0.00005 0.00000 0.05346 0.05421 1.41670 X39 -0.15681 0.00458 0.00000 -0.01190 -0.01171 -0.16852 Y39 -0.97199 0.00942 0.00000 -0.04415 -0.04335 -1.01534 Z39 2.21779 0.00678 0.00000 -0.00878 -0.00803 2.20977 X40 -1.70460 -0.00001 0.00000 0.03382 0.03367 -1.67093 Y40 -2.49116 -0.00005 0.00000 0.06796 0.06899 -2.42216 Z40 -2.34396 0.00005 0.00000 0.01523 0.01601 -2.32795 X41 1.54668 -0.00004 0.00000 -0.00021 -0.00059 1.54610 Y41 -4.79412 -0.00004 0.00000 0.01400 0.01466 -4.77947 Z41 -1.39062 0.00001 0.00000 -0.00198 -0.00135 -1.39198 X42 2.96576 0.00002 0.00000 -0.01123 -0.01168 2.95408 Y42 -6.09768 -0.00001 0.00000 -0.00023 0.00025 -6.09743 Z42 0.42202 0.00005 0.00000 -0.00253 -0.00198 0.42004 X43 2.52605 -0.00012 0.00000 -0.00442 -0.00486 2.52118 Y43 -4.54544 0.00003 0.00000 0.01179 0.01238 -4.53306 Z43 -3.83423 -0.00003 0.00000 -0.00429 -0.00370 -3.83793 X44 5.28937 0.00002 0.00000 -0.02115 -0.02174 5.26763 Y44 -7.12737 0.00001 0.00000 -0.01719 -0.01696 -7.14433 Z44 -0.20317 0.00004 0.00000 -0.00747 -0.00702 -0.21019 X45 2.27538 0.00002 0.00000 -0.00781 -0.00820 2.26718 Y45 -6.28131 0.00008 0.00000 0.01026 0.01078 -6.27053 Z45 2.34006 0.00001 0.00000 -0.00065 -0.00008 2.33998 X46 4.85682 0.00003 0.00000 -0.01560 -0.01618 4.84063 Y46 -5.57624 0.00004 0.00000 -0.00908 -0.00875 -5.58498 Z46 -4.45857 0.00004 0.00000 -0.00857 -0.00808 -4.46665 X47 1.44524 0.00000 0.00000 0.00296 0.00257 1.44781 Y47 -3.53340 0.00005 0.00000 0.02699 0.02772 -3.50569 Z47 -5.25316 0.00005 0.00000 0.00147 0.00212 -5.25104 X48 6.24500 0.00004 0.00000 -0.02524 -0.02590 6.21910 Y48 -6.86870 0.00002 0.00000 -0.02188 -0.02172 -6.89042 Z48 -2.64252 -0.00004 0.00000 -0.01012 -0.00971 -2.65223 X49 6.37311 0.00000 0.00000 -0.02479 -0.02544 6.34767 Y49 -8.12369 0.00000 0.00000 -0.02537 -0.02528 -8.14897 Z49 1.22048 0.00000 0.00000 -0.01086 -0.01047 1.21000 X50 5.58824 0.00001 0.00000 -0.01499 -0.01563 5.57261 Y50 -5.36576 0.00000 0.00000 -0.01358 -0.01330 -5.37906 Z50 -6.35956 0.00000 0.00000 -0.00851 -0.00805 -6.36762 X51 8.06833 -0.00001 0.00000 -0.03224 -0.03301 8.03532 Y51 -7.67015 -0.00001 0.00000 -0.03571 -0.03575 -7.70590 Z51 -3.11994 0.00000 0.00000 -0.01335 -0.01302 -3.13296 X52 -1.57302 0.00009 0.00000 -0.00360 -0.00384 -1.57686 Y52 -5.14492 -0.00011 0.00000 0.02378 0.02473 -5.12020 Z52 2.79911 -0.00005 0.00000 0.00022 0.00096 2.80008 X53 -5.00454 -0.00016 0.00000 -0.00085 -0.00094 -5.00548 Y53 -3.31342 -0.00020 0.00000 0.02602 0.02736 -3.28606 Z53 1.52726 0.00016 0.00000 -0.00401 -0.00311 1.52415 X54 -5.92266 -0.00012 0.00000 -0.01834 -0.01826 -5.94092 Y54 -2.63040 -0.00006 0.00000 0.01344 0.01485 -2.61555 Z54 3.91087 -0.00003 0.00000 -0.00739 -0.00644 3.90443 X55 -6.66610 -0.00002 0.00000 0.01429 0.01411 -6.65199 Y55 -3.38194 0.00012 0.00000 0.01342 0.01498 -3.36697 Z55 -0.51979 -0.00006 0.00000 -0.01610 -0.01513 -0.53492 X56 -8.43596 0.00043 0.00000 -0.02186 -0.02170 -8.45766 Y56 -1.95602 0.00000 0.00000 0.00291 0.00460 -1.95142 Z56 4.21845 -0.00020 0.00000 -0.02491 -0.02384 4.19461 X57 -4.64217 -0.00004 0.00000 -0.02826 -0.02811 -4.67029 Y57 -2.59898 -0.00009 0.00000 0.01838 0.01963 -2.57935 Z57 5.51067 0.00003 0.00000 0.00012 0.00103 5.51170 X58 -9.18612 0.00004 0.00000 0.00562 0.00552 -9.18060 Y58 -2.72447 -0.00030 0.00000 -0.01308 -0.01124 -2.73571 Z58 -0.20514 -0.00069 0.00000 -0.02946 -0.02838 -0.23351 X59 -5.99874 0.00002 0.00000 0.03113 0.03081 -5.96793 Y59 -4.01858 0.00016 0.00000 0.02373 0.02523 -3.99334 Z59 -2.34905 0.00004 0.00000 -0.01305 -0.01212 -2.36116 X60 -10.07149 -0.00053 0.00000 -0.01017 -0.01009 -10.08158 Y60 -1.99918 0.00011 0.00000 -0.01073 -0.00883 -2.00800 Z60 2.15684 0.00068 0.00000 -0.03452 -0.03339 2.12345 X61 -9.12688 0.00003 0.00000 -0.03481 -0.03451 -9.16139 Y61 -1.40790 0.00005 0.00000 0.00487 0.00661 -1.40129 Z61 6.06661 0.00002 0.00000 -0.03045 -0.02935 6.03725 X62 -10.45788 -0.00021 0.00000 0.01126 0.01109 -10.44679 Y62 -2.78772 -0.00013 0.00000 -0.02978 -0.02778 -2.81549 Z62 -1.80856 0.00004 0.00000 -0.03322 -0.03209 -1.84065 X63 -12.04120 0.00007 0.00000 -0.01242 -0.01228 -12.05348 Y63 -1.49474 0.00023 0.00000 -0.01296 -0.01084 -1.50558 Z63 2.40446 -0.00016 0.00000 -0.04970 -0.04849 2.35597 Item Value Threshold Converged? Maximum Force 0.009424 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.079304 0.001800 NO RMS Displacement 0.020664 0.001200 NO Predicted change in Energy= 5.628028D-04 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 -1.885676 -1.858850 -0.754116 2 8 0 -2.829093 -1.684634 0.293458 3 6 0 -0.520830 -1.716839 -0.076892 4 8 0 -0.828030 -1.312917 1.229910 5 6 0 1.716565 -0.602167 0.141603 6 8 0 2.787575 -0.004090 -0.547984 7 6 0 2.278034 -1.973933 0.528393 8 8 0 3.115485 -2.257679 -0.579785 9 6 0 1.246739 -3.062962 0.753503 10 8 0 0.121081 -2.980810 -0.107645 11 6 0 -2.104882 -3.245802 2.003683 12 6 0 -2.773878 -0.880385 2.548122 13 6 0 -2.143631 -1.796806 1.525621 14 6 0 3.704097 -1.025821 -0.968755 15 6 0 5.026460 -0.802960 -0.246438 16 6 0 3.844823 -1.011046 -2.476348 17 1 0 -2.043922 -1.083002 -1.501153 18 1 0 -1.969412 -2.848510 -1.209413 19 1 0 1.479384 -0.011796 1.025397 20 1 0 2.881701 -1.883230 1.440991 21 1 0 1.699301 -4.037345 0.571815 22 1 0 0.916666 -3.019066 1.795647 23 1 0 -1.500149 -3.324261 2.909832 24 1 0 -1.678393 -3.895006 1.239420 25 1 0 -3.119901 -3.578012 2.230477 26 1 0 -2.226462 -0.940435 3.490780 27 1 0 -3.808405 -1.181607 2.724179 28 1 0 -2.762990 0.146083 2.186303 29 1 0 5.417946 0.187112 -0.489115 30 1 0 5.755607 -1.555262 -0.554472 31 1 0 4.888368 -0.862574 0.835119 32 1 0 4.279398 -0.062168 -2.797868 33 1 0 2.856545 -1.128103 -2.918552 34 1 0 4.500825 -1.822338 -2.799790 35 8 0 0.639685 -0.994215 -2.024299 36 6 0 -1.246650 2.111514 -0.682377 37 6 0 -0.471193 1.907782 0.434989 38 6 0 0.464305 -0.744627 -0.744534 39 8 0 -0.089968 0.531084 -1.171783 40 1 0 -0.887332 1.287888 1.224838 41 6 0 0.812908 2.535619 0.723003 42 6 0 1.557052 3.228906 -0.239595 43 6 0 1.328639 2.413655 2.018275 44 6 0 2.780164 3.787099 0.091172 45 1 0 1.193786 3.313965 -1.256236 46 6 0 2.554871 2.974509 2.348229 47 1 0 0.761359 1.873254 2.768968 48 6 0 3.283409 3.661129 1.384386 49 1 0 3.350999 4.315455 -0.663201 50 1 0 2.942025 2.872064 3.354932 51 1 0 4.243603 4.095913 1.636651 52 1 0 -0.839158 2.700046 -1.496964 53 6 0 -2.651955 1.729985 -0.816875 54 6 0 -3.145817 1.366988 -2.074587 55 6 0 -3.523756 1.777456 0.272141 56 6 0 -4.476899 1.012178 -2.226618 57 1 0 -2.473059 1.344185 -2.924738 58 6 0 -4.861146 1.439999 0.114067 59 1 0 -3.162758 2.115162 1.236758 60 6 0 -5.336722 1.046836 -1.131122 61 1 0 -4.848373 0.714750 -3.200149 62 1 0 -5.531597 1.485870 0.964016 63 1 0 -6.379663 0.778316 -1.253026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876650 0.1206752 0.0957455 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 3838.9058790883 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 = 3838.8414602824 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= 0.999995 0.002880 0.000241 -0.001024 Ang= 0.35 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= 45793947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3907. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 3907 420. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3907. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 851 202. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15241614 A.U. after 14 cycles NFock= 14 Conv=0.58D-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 -0.000013784 0.000022659 -0.000008296 2 8 0.000033866 0.000019887 0.000035971 3 6 -0.000025008 0.000047236 0.000067746 4 8 0.000025225 0.000004220 0.000007636 5 6 0.000043591 -0.000167473 0.000070351 6 8 -0.000045372 0.000000991 -0.000021998 7 6 -0.000001193 0.000025042 0.000079158 8 8 -0.000017529 -0.000025009 -0.000059037 9 6 -0.000004722 0.000006166 0.000013629 10 8 -0.000023227 -0.000075117 -0.000038040 11 6 0.000005735 0.000004192 0.000013973 12 6 -0.000145909 -0.000283203 -0.000101861 13 6 -0.000036503 0.000007552 0.000018688 14 6 0.000012278 0.000026531 0.000006149 15 6 0.000001422 -0.000006921 -0.000005250 16 6 0.000015297 -0.000014985 0.000000840 17 1 -0.000005806 0.000000482 0.000007226 18 1 0.000000988 -0.000018345 0.000009245 19 1 0.000029575 0.000025202 0.000015226 20 1 -0.000023828 -0.000019145 0.000027187 21 1 -0.000001495 -0.000005902 -0.000001678 22 1 -0.000003078 -0.000001138 0.000005080 23 1 -0.000001285 -0.000003625 0.000010661 24 1 -0.000018911 -0.000001259 -0.000008618 25 1 0.000007944 -0.000012023 0.000007886 26 1 -0.000169983 -0.000013891 0.000217532 27 1 0.000284543 -0.000124740 0.000038046 28 1 0.000046612 0.000391761 -0.000170839 29 1 0.000005312 0.000001577 -0.000003900 30 1 -0.000000825 -0.000002020 -0.000005646 31 1 0.000005833 -0.000002494 -0.000000616 32 1 0.000003659 0.000022757 -0.000007119 33 1 0.000044182 0.000022805 0.000004283 34 1 -0.000011456 -0.000006959 -0.000009469 35 8 -0.000392031 -0.000682532 -0.000701366 36 6 0.000084768 0.000345428 0.000665520 37 6 0.000293185 -0.000047412 -0.000158822 38 6 0.000408418 0.001073403 0.000173738 39 8 -0.000123816 -0.000551046 0.000068899 40 1 0.000038011 0.000000132 0.000063790 41 6 -0.000129990 0.000026435 -0.000012939 42 6 0.000015056 -0.000017906 -0.000010719 43 6 0.000054995 0.000000662 -0.000045256 44 6 -0.000034687 0.000005688 0.000009520 45 1 0.000001363 0.000008290 -0.000012377 46 6 -0.000047388 0.000017195 0.000000654 47 1 0.000017180 -0.000001666 0.000014962 48 6 -0.000013834 0.000000378 -0.000016578 49 1 -0.000016838 -0.000005098 -0.000009156 50 1 -0.000007841 -0.000003489 -0.000005003 51 1 -0.000029518 -0.000003159 -0.000003815 52 1 -0.000050895 0.000009357 -0.000091795 53 6 -0.000088867 -0.000019722 -0.000042080 54 6 -0.000015470 0.000017175 -0.000050295 55 6 -0.000021174 0.000006691 0.000032768 56 6 0.000000241 -0.000011065 -0.000036613 57 1 -0.000015116 0.000006170 -0.000007598 58 6 0.000024575 -0.000029101 -0.000012669 59 1 -0.000004311 0.000017411 0.000020855 60 6 0.000012587 0.000009137 -0.000011542 61 1 -0.000005986 -0.000004871 -0.000025240 62 1 0.000018455 -0.000004442 0.000006766 63 1 0.000012777 -0.000006857 -0.000017757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073403 RMS 0.000147031 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 --- -0.11817 0.00005 0.00018 0.00024 0.00034 Eigenvalues --- 0.00047 0.00061 0.00072 0.00079 0.00107 Eigenvalues --- 0.00117 0.00152 0.00165 0.00182 0.00244 Eigenvalues --- 0.00257 0.00270 0.00355 0.00391 0.00407 Eigenvalues --- 0.00564 0.00660 0.00802 0.00856 0.00865 Eigenvalues --- 0.01132 0.01239 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01708 0.01889 0.01966 0.02405 Eigenvalues --- 0.02585 0.02748 0.02989 0.03008 0.03167 Eigenvalues --- 0.03303 0.03389 0.03497 0.03850 0.04003 Eigenvalues --- 0.04482 0.04651 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05961 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07520 0.08179 Eigenvalues --- 0.08593 0.08935 0.09181 0.09493 0.09621 Eigenvalues --- 0.09663 0.09910 0.10292 0.10319 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11197 0.11577 Eigenvalues --- 0.11870 0.12008 0.12459 0.12911 0.13011 Eigenvalues --- 0.13210 0.13808 0.14500 0.14791 0.15604 Eigenvalues --- 0.16137 0.17576 0.17646 0.18340 0.18466 Eigenvalues --- 0.18610 0.19762 0.20021 0.20479 0.20486 Eigenvalues --- 0.20579 0.21217 0.21967 0.22296 0.22567 Eigenvalues --- 0.23327 0.23623 0.24567 0.24902 0.25473 Eigenvalues --- 0.26249 0.26852 0.30109 0.30486 0.33142 Eigenvalues --- 0.34199 0.35998 0.37758 0.37830 0.40813 Eigenvalues --- 0.42785 0.43206 0.44178 0.44434 0.45940 Eigenvalues --- 0.48752 0.50552 0.53389 0.55316 0.56837 Eigenvalues --- 0.56936 0.58062 0.59977 0.61695 0.63111 Eigenvalues --- 0.64003 0.67060 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74695 0.75895 0.76579 0.78196 Eigenvalues --- 0.78736 0.79382 0.79483 0.80256 0.81103 Eigenvalues --- 0.82763 0.83997 0.84121 0.84874 0.85211 Eigenvalues --- 0.85628 0.85864 0.86852 0.87958 0.88594 Eigenvalues --- 0.89641 0.90111 0.90862 0.93467 0.94751 Eigenvalues --- 0.97904 1.01862 1.02248 1.02902 1.10855 Eigenvalues --- 1.11012 1.13694 1.13798 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60943 0.51693 0.28159 -0.27423 -0.21396 Y36 Y37 X37 Z36 X35 1 -0.20159 -0.18701 -0.14957 -0.14875 -0.12267 RFO step: Lambda0=1.124384039D-06 Lambda=-4.15482657D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 TrRot= 0.000646 0.000160 0.000502 0.227327 -0.000159 -0.227425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.57004 -0.00001 0.00000 0.00995 0.01071 -3.55933 Y1 3.49912 0.00002 0.00000 0.00787 0.00833 3.50745 Z1 1.44522 -0.00001 0.00000 0.02271 0.02279 1.46801 X2 -5.35148 0.00003 0.00000 0.00367 0.00471 -5.34677 Y2 3.17799 0.00002 0.00000 -0.00602 -0.00531 3.17268 Z2 -0.53697 0.00004 0.00000 0.03121 0.03100 -0.50596 X3 -0.98988 -0.00003 0.00000 0.00579 0.00672 -0.98315 Y3 3.24295 0.00005 0.00000 0.01137 0.01162 3.25457 Z3 0.16493 0.00007 0.00000 0.01313 0.01359 0.17853 X4 -1.56804 0.00003 0.00000 -0.00126 -0.00001 -1.56805 Y4 2.49282 0.00000 0.00000 0.01373 0.01413 2.50695 Z4 -2.30915 0.00001 0.00000 0.01439 0.01474 -2.29441 X5 3.24227 0.00004 0.00000 0.00507 0.00587 3.24814 Y5 1.14683 -0.00017 0.00000 0.01007 0.00993 1.15676 Z5 -0.25845 0.00007 0.00000 -0.00387 -0.00282 -0.26128 X6 5.26780 -0.00005 0.00000 0.00796 0.00845 5.27624 Y6 0.01291 0.00000 0.00000 0.01035 0.00996 0.02287 Z6 1.03893 -0.00002 0.00000 -0.00893 -0.00761 1.03132 X7 4.29873 0.00000 0.00000 0.00140 0.00256 4.30129 Y7 3.74524 0.00003 0.00000 0.01144 0.01121 3.75645 Z7 -0.97401 0.00008 0.00000 -0.00602 -0.00472 -0.97873 X8 5.87948 -0.00002 0.00000 0.00947 0.01036 5.88984 Y8 4.27231 -0.00003 0.00000 0.00987 0.00942 4.28172 Z8 1.12382 -0.00006 0.00000 -0.01201 -0.01044 1.11338 X9 2.34618 0.00000 0.00000 -0.00028 0.00115 2.34734 Y9 5.80198 0.00001 0.00000 0.01208 0.01206 5.81404 Z9 -1.38829 0.00001 0.00000 0.00393 0.00500 -1.38329 X10 0.21868 -0.00002 0.00000 0.00618 0.00734 0.22602 Y10 5.63339 -0.00008 0.00000 0.01059 0.01072 5.64411 Z10 0.23729 -0.00004 0.00000 0.01244 0.01318 0.25047 X11 -3.98720 0.00001 0.00000 -0.02302 -0.02120 -4.00840 Y11 6.14931 0.00000 0.00000 0.00519 0.00588 6.15519 Z11 -3.75122 0.00001 0.00000 0.03081 0.03091 -3.72031 X12 -5.24268 -0.00015 0.00000 -0.00762 -0.00607 -5.24875 Y12 1.68298 -0.00028 0.00000 0.00068 0.00153 1.68450 Z12 -4.80631 -0.00010 0.00000 0.02875 0.02850 -4.77781 X13 -4.05565 -0.00004 0.00000 -0.00773 -0.00631 -4.06196 Y13 3.40581 0.00001 0.00000 0.00349 0.00415 3.40996 Z13 -2.86365 0.00002 0.00000 0.02620 0.02620 -2.83745 X14 6.99586 0.00001 0.00000 0.01382 0.01438 7.01024 Y14 1.94231 0.00003 0.00000 0.00998 0.00939 1.95170 Z14 1.84586 0.00001 0.00000 -0.01945 -0.01780 1.82807 X15 9.49607 0.00000 0.00000 0.00554 0.00627 9.50234 Y15 1.53370 -0.00001 0.00000 0.00959 0.00880 1.54250 Z15 0.47945 -0.00001 0.00000 -0.03461 -0.03258 0.44687 X16 7.26077 0.00002 0.00000 0.03135 0.03146 7.29223 Y16 1.89846 -0.00001 0.00000 0.01004 0.00932 1.90778 Z16 4.69470 0.00000 0.00000 -0.02122 -0.01952 4.67518 X17 -3.86688 -0.00001 0.00000 0.02002 0.02042 -3.84646 Y17 2.02431 0.00000 0.00000 0.01275 0.01319 2.03750 Z17 2.84832 0.00001 0.00000 0.02980 0.02978 2.87810 X18 -3.73210 0.00000 0.00000 0.00798 0.00880 -3.72330 Y18 5.36401 -0.00002 0.00000 0.01075 0.01120 5.37521 Z18 2.31632 0.00001 0.00000 0.01625 0.01637 2.33269 X19 2.79678 0.00003 0.00000 0.00009 0.00104 2.79782 Y19 0.04001 0.00003 0.00000 0.01034 0.01029 0.05030 Z19 -1.93516 0.00002 0.00000 -0.00276 -0.00182 -1.93698 X20 5.44046 -0.00002 0.00000 -0.00580 -0.00438 5.43608 Y20 3.58591 -0.00002 0.00000 0.01304 0.01277 3.59868 Z20 -2.69908 0.00003 0.00000 -0.01080 -0.00933 -2.70841 X21 3.19783 0.00000 0.00000 0.00155 0.00311 3.20094 Y21 7.64288 -0.00001 0.00000 0.01142 0.01130 7.65419 Z21 -1.03401 0.00000 0.00000 0.00266 0.00393 -1.03007 X22 1.72334 0.00000 0.00000 -0.00857 -0.00684 1.71649 Y22 5.72923 0.00000 0.00000 0.01430 0.01441 5.74364 Z22 -3.35835 0.00001 0.00000 0.00658 0.00755 -3.35079 X23 -2.84405 0.00000 0.00000 -0.02651 -0.02440 -2.86845 Y23 6.30958 0.00000 0.00000 0.01376 0.01440 6.32398 Z23 -5.46227 0.00001 0.00000 0.02938 0.02966 -5.43261 X24 -3.18409 -0.00002 0.00000 -0.02687 -0.02515 -3.20924 Y24 7.36928 0.00000 0.00000 0.00729 0.00785 7.37713 Z24 -2.29961 -0.00001 0.00000 0.03123 0.03150 -2.26811 X25 -5.90631 0.00001 0.00000 -0.02689 -0.02494 -5.93126 Y25 6.77598 -0.00001 0.00000 -0.00382 -0.00293 6.77305 Z25 -4.17693 0.00001 0.00000 0.03508 0.03491 -4.14202 X26 -4.20775 -0.00017 0.00000 -0.02696 -0.02512 -4.23287 Y26 1.80865 -0.00001 0.00000 0.02179 0.02260 1.83126 Z26 -6.58659 0.00022 0.00000 0.01913 0.01904 -6.56755 X27 -7.19859 0.00028 0.00000 -0.01726 -0.01561 -7.21420 Y27 2.25047 -0.00012 0.00000 -0.01971 -0.01866 2.23181 Z27 -5.13649 0.00004 0.00000 0.05156 0.05103 -5.08546 X28 -5.21874 0.00005 0.00000 0.02151 0.02277 -5.19598 Y28 -0.26064 0.00039 0.00000 -0.00222 -0.00140 -0.26203 Z28 -4.13376 -0.00017 0.00000 0.01823 0.01792 -4.11584 X29 10.23919 0.00001 0.00000 0.00854 0.00901 10.24820 Y29 -0.33849 0.00000 0.00000 0.00995 0.00907 -0.32942 Z29 0.92754 0.00000 0.00000 -0.03814 -0.03607 0.89147 X30 10.87108 0.00000 0.00000 0.00893 0.00970 10.88078 Y30 2.95453 0.00000 0.00000 0.01009 0.00915 2.96368 Z30 1.07028 -0.00001 0.00000 -0.04367 -0.04138 1.02890 X31 9.23568 0.00001 0.00000 -0.00656 -0.00550 9.23017 Y31 1.65765 0.00000 0.00000 0.00841 0.00773 1.66538 Z31 -1.56381 0.00000 0.00000 -0.03315 -0.03116 -1.59497 X32 8.08511 0.00000 0.00000 0.03404 0.03389 8.11900 Y32 0.10340 0.00002 0.00000 0.00993 0.00910 0.11250 Z32 5.29225 -0.00001 0.00000 -0.02568 -0.02392 5.26834 X33 5.39247 0.00004 0.00000 0.03728 0.03728 5.42975 Y33 2.11136 0.00002 0.00000 0.01183 0.01126 2.12262 Z33 5.53088 0.00000 0.00000 -0.00869 -0.00727 5.52361 X34 8.49734 -0.00001 0.00000 0.03598 0.03614 8.53348 Y34 3.43033 -0.00001 0.00000 0.00958 0.00871 3.43905 Z34 5.31523 -0.00001 0.00000 -0.02954 -0.02759 5.28764 X35 1.20433 -0.00039 0.00000 0.01251 0.01274 1.21707 Y35 1.86028 -0.00068 0.00000 -0.01147 -0.01157 1.84871 Z35 3.83792 -0.00070 0.00000 0.00292 0.00368 3.84160 X36 -2.34840 0.00008 0.00000 -0.00044 -0.00038 -2.34878 Y36 -4.00061 0.00035 0.00000 0.01208 0.01242 -3.98819 Z36 1.26687 0.00067 0.00000 0.01129 0.01128 1.27815 X37 -0.88292 0.00029 0.00000 0.00341 0.00383 -0.87909 Y37 -3.60071 -0.00005 0.00000 -0.00516 -0.00489 -3.60560 Z37 -0.84182 -0.00016 0.00000 0.01090 0.01114 -0.83068 X38 0.87471 0.00041 0.00000 0.00991 0.01048 0.88519 Y38 1.40197 0.00107 0.00000 0.00972 0.00974 1.41171 Z38 1.41670 0.00017 0.00000 0.00151 0.00220 1.41891 X39 -0.16852 -0.00012 0.00000 0.01155 0.01175 -0.15677 Y39 -1.01534 -0.00055 0.00000 0.00556 0.00566 -1.00969 Z39 2.20977 0.00007 0.00000 0.00223 0.00267 2.21244 X40 -1.67093 0.00004 0.00000 0.00731 0.00807 -1.66286 Y40 -2.42216 0.00000 0.00000 -0.00970 -0.00929 -2.43146 Z40 -2.32795 0.00006 0.00000 0.00551 0.00567 -2.32228 X41 1.54610 -0.00013 0.00000 0.00093 0.00132 1.54742 Y41 -4.77947 0.00003 0.00000 -0.01085 -0.01079 -4.79026 Z41 -1.39198 -0.00001 0.00000 0.01470 0.01527 -1.37671 X42 2.95408 0.00002 0.00000 -0.01272 -0.01274 2.94134 Y42 -6.09743 -0.00002 0.00000 -0.03114 -0.03129 -6.12872 Z42 0.42004 -0.00001 0.00000 0.01076 0.01150 0.43154 X43 2.52118 0.00005 0.00000 0.01132 0.01212 2.53330 Y43 -4.53306 0.00000 0.00000 -0.00018 -0.00013 -4.53319 Z43 -3.83793 -0.00005 0.00000 0.01981 0.02054 -3.81739 X44 5.26763 -0.00003 0.00000 -0.01629 -0.01631 5.25131 Y44 -7.14433 0.00001 0.00000 -0.03996 -0.04031 -7.18464 Z44 -0.21019 0.00001 0.00000 0.01193 0.01299 -0.19721 X45 2.26718 0.00000 0.00000 -0.02220 -0.02254 2.24464 Y45 -6.27053 0.00001 0.00000 -0.04369 -0.04383 -6.31436 Z45 2.33998 -0.00001 0.00000 0.00616 0.00678 2.34676 X46 4.84063 -0.00005 0.00000 0.00766 0.00845 4.84908 Y46 -5.58498 0.00002 0.00000 -0.00878 -0.00894 -5.59392 Z46 -4.46665 0.00000 0.00000 0.02095 0.02200 -4.44465 X47 1.44781 0.00002 0.00000 0.02160 0.02271 1.47052 Y47 -3.50569 0.00000 0.00000 0.01425 0.01446 -3.49123 Z47 -5.25104 0.00001 0.00000 0.02233 0.02293 -5.22811 X48 6.21910 -0.00001 0.00000 -0.00620 -0.00583 6.21327 Y48 -6.89042 0.00000 0.00000 -0.02916 -0.02951 -6.91993 Z48 -2.65223 -0.00002 0.00000 0.01693 0.01814 -2.63409 X49 6.34767 -0.00002 0.00000 -0.02787 -0.02822 6.31945 Y49 -8.14897 -0.00001 0.00000 -0.05745 -0.05795 -8.20692 Z49 1.21000 -0.00001 0.00000 0.00848 0.00967 1.21967 X50 5.57261 -0.00001 0.00000 0.01506 0.01616 5.58876 Y50 -5.37906 0.00000 0.00000 -0.00063 -0.00079 -5.37985 Z50 -6.36762 -0.00001 0.00000 0.02468 0.02585 -6.34176 X51 8.03532 -0.00003 0.00000 -0.00992 -0.00955 8.02577 Y51 -7.70590 0.00000 0.00000 -0.03774 -0.03826 -7.74415 Z51 -3.13296 0.00000 0.00000 0.01749 0.01895 -3.11401 X52 -1.57686 -0.00005 0.00000 -0.00824 -0.00853 -1.58539 Y52 -5.12020 0.00001 0.00000 0.02064 0.02085 -5.09934 Z52 2.80008 -0.00009 0.00000 0.02078 0.02085 2.82093 X53 -5.00548 -0.00009 0.00000 -0.00442 -0.00433 -5.00981 Y53 -3.28606 -0.00002 0.00000 0.00897 0.00957 -3.27649 Z53 1.52415 -0.00004 0.00000 -0.00949 -0.00988 1.51427 X54 -5.94092 -0.00002 0.00000 -0.02342 -0.02363 -5.96455 Y54 -2.61555 0.00002 0.00000 0.02807 0.02868 -2.58687 Z54 3.90443 -0.00005 0.00000 -0.02257 -0.02308 3.88135 X55 -6.65199 -0.00002 0.00000 0.00803 0.00843 -6.64357 Y55 -3.36697 0.00001 0.00000 -0.02163 -0.02079 -3.38776 Z55 -0.53492 0.00003 0.00000 -0.01868 -0.01933 -0.55425 X56 -8.45766 0.00000 0.00000 -0.03005 -0.03023 -8.48789 Y56 -1.95142 -0.00001 0.00000 0.01405 0.01490 -1.93652 Z56 4.19461 -0.00004 0.00000 -0.04456 -0.04544 4.14917 X57 -4.67029 -0.00002 0.00000 -0.03398 -0.03443 -4.70472 Y57 -2.57935 0.00001 0.00000 0.05161 0.05203 -2.52732 Z57 5.51170 -0.00001 0.00000 -0.01456 -0.01488 5.49683 X58 -9.18060 0.00002 0.00000 0.00205 0.00247 -9.17813 Y58 -2.73571 -0.00003 0.00000 -0.03461 -0.03354 -2.76926 Z58 -0.23351 -0.00001 0.00000 -0.04103 -0.04205 -0.27557 X59 -5.96793 0.00000 0.00000 0.02284 0.02346 -5.94446 Y59 -3.99334 0.00002 0.00000 -0.03553 -0.03470 -4.02805 Z59 -2.36116 0.00002 0.00000 -0.00840 -0.00897 -2.37013 X60 -10.08158 0.00001 0.00000 -0.01745 -0.01733 -10.09891 Y60 -2.00800 0.00001 0.00000 -0.01732 -0.01625 -2.02425 Z60 2.12345 -0.00001 0.00000 -0.05376 -0.05489 2.06855 X61 -9.16139 -0.00001 0.00000 -0.04506 -0.04547 -9.20686 Y61 -1.40129 0.00000 0.00000 0.02778 0.02863 -1.37266 Z61 6.03725 -0.00003 0.00000 -0.05429 -0.05526 5.98199 X62 -10.44679 0.00002 0.00000 0.01257 0.01322 -10.43357 Y62 -2.81549 0.00000 0.00000 -0.05925 -0.05800 -2.87349 Z62 -1.84065 0.00001 0.00000 -0.04838 -0.04960 -1.89025 X63 -12.05348 0.00001 0.00000 -0.02243 -0.02229 -12.07577 Y63 -1.50558 -0.00001 0.00000 -0.02855 -0.02728 -1.53287 Z63 2.35597 -0.00002 0.00000 -0.07091 -0.07234 2.28363 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.072335 0.001800 NO RMS Displacement 0.021804 0.001200 NO Predicted change in Energy=-2.191979D-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 -1.877877 -1.867118 -0.762709 2 8 0 -2.825501 -1.684366 0.279312 3 6 0 -0.515832 -1.723629 -0.079891 4 8 0 -0.828074 -1.318334 1.225118 5 6 0 1.719626 -0.604866 0.146387 6 8 0 2.791832 -0.007154 -0.541243 7 6 0 2.280646 -1.975739 0.537845 8 8 0 3.123406 -2.260126 -0.565992 9 6 0 1.249709 -3.065932 0.759578 10 8 0 0.127902 -2.986437 -0.106957 11 6 0 -2.114486 -3.246624 1.993846 12 6 0 -2.778664 -0.878377 2.533464 13 6 0 -2.146679 -1.797842 1.514842 14 6 0 3.713003 -1.028448 -0.953510 15 6 0 5.030246 -0.801980 -0.222881 16 6 0 3.863920 -1.016983 -2.460103 17 1 0 -2.031297 -1.095800 -1.515366 18 1 0 -1.961117 -2.859435 -1.212336 19 1 0 1.478517 -0.012902 1.028074 20 1 0 2.879824 -1.882998 1.453132 21 1 0 1.704581 -4.039803 0.581098 22 1 0 0.914551 -3.021240 1.800016 23 1 0 -1.512045 -3.326751 2.901340 24 1 0 -1.688735 -3.898177 1.231137 25 1 0 -3.131285 -3.574848 2.218484 26 1 0 -2.241962 -0.946713 3.481771 27 1 0 -3.818044 -1.169825 2.697420 28 1 0 -2.753446 0.148888 2.174846 29 1 0 5.422213 0.187849 -0.465740 30 1 0 5.762319 -1.554293 -0.523923 31 1 0 4.885154 -0.858667 0.857939 32 1 0 4.298916 -0.068219 -2.781192 33 1 0 2.879210 -1.137306 -2.909265 34 1 0 4.523590 -1.827902 -2.776858 35 8 0 0.648489 -0.991909 -2.022946 36 6 0 -1.249408 2.102014 -0.693722 37 6 0 -0.472376 1.910983 0.424723 38 6 0 0.470662 -0.750788 -0.743038 39 8 0 -0.084100 0.525426 -1.173979 40 1 0 -0.886171 1.294826 1.218583 41 6 0 0.809430 2.544099 0.710038 42 6 0 1.546035 3.246827 -0.251717 43 6 0 1.330033 2.420138 2.003252 44 6 0 2.766334 3.811988 0.077852 45 1 0 1.178249 3.335713 -1.266399 46 6 0 2.553397 2.987846 2.332021 47 1 0 0.768434 1.873129 2.753581 48 6 0 3.274292 3.683930 1.369071 49 1 0 3.330806 4.348565 -0.675649 50 1 0 2.943986 2.883907 3.337263 51 1 0 4.231800 4.125045 1.620585 52 1 0 -0.846262 2.684588 -1.514411 53 6 0 -2.656272 1.720122 -0.817224 54 6 0 -3.158924 1.343503 -2.067402 55 6 0 -3.522272 1.785264 0.275882 56 6 0 -4.493003 0.994162 -2.207860 57 1 0 -2.491155 1.307078 -2.921227 58 6 0 -4.862334 1.452708 0.129534 59 1 0 -3.154476 2.132999 1.234445 60 6 0 -5.346940 1.046933 -1.108235 61 1 0 -4.871422 0.686760 -3.175726 62 1 0 -5.527848 1.512785 0.982749 63 1 0 -6.392127 0.782815 -1.221133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876142 0.1206875 0.0954290 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 3837.5753270797 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 = 3837.5109611743 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= 0.999999 0.001132 0.000260 -0.000670 Ang= 0.15 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 6.44D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2631 319. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3376 1763. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15242893 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000002325 -0.000011195 -0.000000213 2 8 0.000013337 0.000021760 0.000011684 3 6 -0.000024061 -0.000014937 -0.000056286 4 8 -0.000008940 -0.000010592 0.000006684 5 6 0.000010077 0.000027992 -0.000030225 6 8 -0.000006108 -0.000008604 -0.000004467 7 6 0.000022339 -0.000014681 -0.000014251 8 8 -0.000021050 0.000004342 -0.000005444 9 6 0.000014587 -0.000003867 -0.000001690 10 8 0.000004182 0.000023779 0.000017041 11 6 -0.000005524 0.000000503 0.000001647 12 6 -0.000150707 -0.000196852 -0.000162620 13 6 0.000012614 0.000006367 0.000027228 14 6 -0.000012630 -0.000018144 -0.000011234 15 6 -0.000010559 0.000002565 -0.000006589 16 6 0.000005067 0.000002586 -0.000022297 17 1 0.000003641 0.000002339 -0.000012414 18 1 -0.000000507 0.000006069 -0.000000086 19 1 0.000000753 -0.000005223 0.000007480 20 1 -0.000006211 0.000007237 0.000017520 21 1 -0.000002246 0.000001098 -0.000000413 22 1 0.000002415 0.000002059 0.000002105 23 1 -0.000004951 0.000001773 -0.000000433 24 1 0.000008389 -0.000008116 0.000007770 25 1 0.000012311 0.000000406 0.000001989 26 1 -0.000182839 -0.000039669 0.000253367 27 1 0.000337615 -0.000119693 0.000036695 28 1 -0.000016794 0.000354500 -0.000154919 29 1 -0.000001706 -0.000000962 -0.000003657 30 1 -0.000013017 -0.000010084 -0.000005581 31 1 0.000000637 -0.000001974 0.000021081 32 1 -0.000002443 -0.000002785 -0.000006062 33 1 -0.000026585 -0.000013422 -0.000000708 34 1 -0.000002808 -0.000004412 0.000000046 35 8 0.000171925 0.000307864 0.000358558 36 6 -0.000053722 0.000001826 -0.000166790 37 6 -0.000006052 0.000001604 0.000075843 38 6 -0.000029147 -0.000202548 -0.000190695 39 8 -0.000152326 -0.000110897 -0.000046908 40 1 -0.000001524 0.000039870 -0.000019277 41 6 0.000058243 -0.000064791 0.000051711 42 6 -0.000020473 0.000077950 -0.000081639 43 6 0.000007918 -0.000011197 -0.000008034 44 6 -0.000023735 -0.000001144 0.000021478 45 1 -0.000018143 0.000008653 0.000003860 46 6 0.000037864 -0.000036703 0.000063559 47 1 0.000042775 -0.000047413 0.000053689 48 6 -0.000038975 0.000044098 -0.000071960 49 1 -0.000042728 0.000039046 -0.000047529 50 1 0.000008343 -0.000006493 0.000010049 51 1 -0.000026530 0.000017718 -0.000006221 52 1 0.000022599 -0.000049222 0.000030884 53 6 -0.000102130 0.000029232 -0.000036136 54 6 -0.000067949 0.000013662 -0.000025274 55 6 -0.000005991 0.000018003 0.000122327 56 6 -0.000009421 -0.000027781 -0.000114124 57 1 -0.000066506 -0.000004772 -0.000085853 58 6 0.000054691 -0.000000405 0.000053717 59 1 -0.000015546 0.000018998 0.000056189 60 6 0.000116399 -0.000003989 0.000043959 61 1 0.000028558 -0.000023358 -0.000084637 62 1 0.000097129 0.000009348 0.000122303 63 1 0.000088504 -0.000017322 0.000004205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358558 RMS 0.000075325 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 --- -0.11834 0.00006 0.00020 0.00025 0.00037 Eigenvalues --- 0.00051 0.00062 0.00074 0.00081 0.00107 Eigenvalues --- 0.00117 0.00152 0.00166 0.00182 0.00244 Eigenvalues --- 0.00257 0.00270 0.00356 0.00392 0.00407 Eigenvalues --- 0.00564 0.00660 0.00802 0.00856 0.00865 Eigenvalues --- 0.01132 0.01240 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01708 0.01889 0.01966 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03497 0.03851 0.04004 Eigenvalues --- 0.04482 0.04651 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08180 Eigenvalues --- 0.08593 0.08936 0.09181 0.09494 0.09621 Eigenvalues --- 0.09664 0.09910 0.10293 0.10320 0.10348 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12460 0.12911 0.13011 Eigenvalues --- 0.13211 0.13808 0.14500 0.14791 0.15603 Eigenvalues --- 0.16137 0.17576 0.17647 0.18340 0.18466 Eigenvalues --- 0.18610 0.19761 0.20021 0.20479 0.20486 Eigenvalues --- 0.20579 0.21217 0.21965 0.22296 0.22567 Eigenvalues --- 0.23328 0.23623 0.24568 0.24901 0.25471 Eigenvalues --- 0.26249 0.26853 0.30109 0.30486 0.33141 Eigenvalues --- 0.34200 0.35999 0.37759 0.37831 0.40813 Eigenvalues --- 0.42783 0.43207 0.44176 0.44432 0.45940 Eigenvalues --- 0.48751 0.50552 0.53389 0.55316 0.56837 Eigenvalues --- 0.56936 0.58062 0.59977 0.61695 0.63111 Eigenvalues --- 0.64001 0.67060 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74695 0.75895 0.76579 0.78199 Eigenvalues --- 0.78736 0.79383 0.79483 0.80257 0.81103 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85211 Eigenvalues --- 0.85631 0.85869 0.86851 0.87960 0.88595 Eigenvalues --- 0.89641 0.90110 0.90862 0.93466 0.94751 Eigenvalues --- 0.97904 1.01861 1.02248 1.02901 1.10853 Eigenvalues --- 1.11014 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60932 0.51658 0.28150 -0.27430 -0.21410 Y36 Y37 X37 Z36 X35 1 -0.20193 -0.18710 -0.14965 -0.14887 -0.12285 RFO step: Lambda0=2.243594326D-07 Lambda=-6.69171042D-06. Linear search not attempted -- option 19 set. TrRot= -0.000131 -0.000049 0.000026 -0.862586 -0.000048 0.862642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55933 0.00000 0.00000 -0.00334 -0.00372 -3.56305 Y1 3.50745 -0.00001 0.00000 -0.00056 -0.00076 3.50669 Z1 1.46801 0.00000 0.00000 0.00103 0.00082 1.46883 X2 -5.34677 0.00001 0.00000 -0.00398 -0.00428 -5.35104 Y2 3.17268 0.00002 0.00000 0.00584 0.00547 3.17815 Z2 -0.50596 0.00001 0.00000 0.00048 0.00022 -0.50574 X3 -0.98315 -0.00002 0.00000 -0.00384 -0.00416 -0.98731 Y3 3.25457 -0.00001 0.00000 -0.00144 -0.00154 3.25303 Z3 0.17853 -0.00006 0.00000 0.00034 0.00021 0.17874 X4 -1.56805 -0.00001 0.00000 -0.00504 -0.00524 -1.57329 Y4 2.50695 -0.00001 0.00000 -0.00003 -0.00025 2.50670 Z4 -2.29441 0.00001 0.00000 0.00027 0.00016 -2.29425 X5 3.24814 0.00001 0.00000 -0.00526 -0.00544 3.24269 Y5 1.15676 0.00003 0.00000 -0.00257 -0.00245 1.15431 Z5 -0.26128 -0.00003 0.00000 -0.00236 -0.00227 -0.26355 X6 5.27624 -0.00001 0.00000 -0.00511 -0.00527 5.27097 Y6 0.02287 -0.00001 0.00000 -0.00488 -0.00460 0.01827 Z6 1.03132 0.00000 0.00000 -0.00470 -0.00451 1.02681 X7 4.30129 0.00002 0.00000 -0.00403 -0.00434 4.29695 Y7 3.75645 -0.00001 0.00000 -0.00286 -0.00270 3.75375 Z7 -0.97873 -0.00001 0.00000 -0.00119 -0.00116 -0.97989 X8 5.88984 -0.00002 0.00000 -0.00283 -0.00324 5.88660 Y8 4.28172 0.00000 0.00000 -0.00526 -0.00494 4.27678 Z8 1.11338 -0.00001 0.00000 -0.00152 -0.00146 1.11192 X9 2.34734 0.00001 0.00000 -0.00306 -0.00348 2.34386 Y9 5.81404 0.00000 0.00000 -0.00159 -0.00155 5.81249 Z9 -1.38329 0.00000 0.00000 0.00085 0.00074 -1.38255 X10 0.22602 0.00000 0.00000 -0.00281 -0.00327 0.22275 Y10 5.64411 0.00002 0.00000 -0.00178 -0.00180 5.64231 Z10 0.25047 0.00002 0.00000 0.00113 0.00096 0.25142 X11 -4.00840 -0.00001 0.00000 0.00131 0.00095 -4.00745 Y11 6.15519 0.00000 0.00000 0.00524 0.00484 6.16002 Z11 -3.72031 0.00000 0.00000 0.00245 0.00213 -3.71819 X12 -5.24875 -0.00015 0.00000 -0.00622 -0.00630 -5.25505 Y12 1.68450 -0.00020 0.00000 0.00820 0.00768 1.69219 Z12 -4.77781 -0.00016 0.00000 -0.00073 -0.00093 -4.77874 X13 -4.06196 0.00001 0.00000 -0.00340 -0.00363 -4.06559 Y13 3.40996 0.00001 0.00000 0.00478 0.00440 3.41435 Z13 -2.83745 0.00003 0.00000 0.00064 0.00042 -2.83704 X14 7.01024 -0.00001 0.00000 -0.00367 -0.00397 7.00627 Y14 1.95170 -0.00002 0.00000 -0.00656 -0.00615 1.94555 Z14 1.82807 -0.00001 0.00000 -0.00421 -0.00404 1.82403 X15 9.50234 -0.00001 0.00000 -0.00485 -0.00508 9.49726 Y15 1.54250 0.00000 0.00000 -0.00673 -0.00623 1.53627 Z15 0.44687 -0.00001 0.00000 -0.00619 -0.00593 0.44094 X16 7.29223 0.00001 0.00000 -0.00219 -0.00257 7.28966 Y16 1.90778 0.00000 0.00000 -0.00951 -0.00898 1.89880 Z16 4.67518 -0.00002 0.00000 -0.00449 -0.00431 4.67087 X17 -3.84646 0.00000 0.00000 -0.00507 -0.00541 -3.85187 Y17 2.03750 0.00000 0.00000 -0.00312 -0.00328 2.03421 Z17 2.87810 -0.00001 0.00000 -0.00201 -0.00218 2.87592 X18 -3.72330 0.00000 0.00000 -0.00097 -0.00147 -3.72478 Y18 5.37521 0.00001 0.00000 -0.00212 -0.00229 5.37292 Z18 2.33269 0.00000 0.00000 0.00478 0.00450 2.33719 X19 2.79782 0.00000 0.00000 -0.00714 -0.00722 2.79060 Y19 0.05030 -0.00001 0.00000 -0.00100 -0.00096 0.04934 Z19 -1.93698 0.00001 0.00000 -0.00286 -0.00275 -1.93974 X20 5.43608 -0.00001 0.00000 -0.00482 -0.00507 5.43101 Y20 3.59868 0.00001 0.00000 -0.00237 -0.00222 3.59646 Z20 -2.70841 0.00002 0.00000 -0.00170 -0.00164 -2.71005 X21 3.20094 0.00000 0.00000 -0.00214 -0.00267 3.19827 Y21 7.65419 0.00000 0.00000 -0.00224 -0.00215 7.65204 Z21 -1.03007 0.00000 0.00000 0.00206 0.00191 -1.02816 X22 1.71649 0.00000 0.00000 -0.00342 -0.00377 1.71273 Y22 5.74364 0.00000 0.00000 0.00027 0.00020 5.74384 Z22 -3.35079 0.00000 0.00000 0.00089 0.00077 -3.35003 X23 -2.86845 0.00000 0.00000 -0.00001 -0.00033 -2.86878 Y23 6.32398 0.00000 0.00000 0.00431 0.00390 6.32788 Z23 -5.43261 0.00000 0.00000 0.00148 0.00119 -5.43142 X24 -3.20924 0.00001 0.00000 0.00500 0.00453 -3.20472 Y24 7.37713 -0.00001 0.00000 0.00239 0.00208 7.37921 Z24 -2.26811 0.00001 0.00000 0.00276 0.00242 -2.26570 X25 -5.93126 0.00001 0.00000 0.00219 0.00181 -5.92945 Y25 6.77305 0.00000 0.00000 0.00926 0.00873 6.78178 Z25 -4.14202 0.00000 0.00000 0.00465 0.00424 -4.13778 X26 -4.23287 -0.00018 0.00000 -0.00417 -0.00420 -4.23707 Y26 1.83126 -0.00004 0.00000 0.00444 0.00392 1.83517 Z26 -6.56755 0.00025 0.00000 0.00127 0.00109 -6.56646 X27 -7.21420 0.00034 0.00000 -0.00292 -0.00302 -7.21722 Y27 2.23181 -0.00012 0.00000 0.01382 0.01318 2.24499 Z27 -5.08546 0.00004 0.00000 -0.00367 -0.00395 -5.08941 X28 -5.19598 -0.00002 0.00000 -0.01329 -0.01328 -5.20925 Y28 -0.26203 0.00035 0.00000 0.00927 0.00878 -0.25325 Z28 -4.11584 -0.00015 0.00000 -0.00109 -0.00122 -4.11706 X29 10.24820 0.00000 0.00000 -0.00570 -0.00584 10.24236 Y29 -0.32942 0.00000 0.00000 -0.00763 -0.00707 -0.33649 Z29 0.89147 0.00000 0.00000 -0.00858 -0.00823 0.88325 X30 10.88078 -0.00001 0.00000 -0.00364 -0.00397 10.87681 Y30 2.96368 -0.00001 0.00000 -0.00814 -0.00754 2.95614 Z30 1.02890 -0.00001 0.00000 -0.00578 -0.00552 1.02338 X31 9.23017 0.00000 0.00000 -0.00614 -0.00632 9.22386 Y31 1.66538 0.00000 0.00000 -0.00459 -0.00418 1.66120 Z31 -1.59497 0.00002 0.00000 -0.00584 -0.00559 -1.60056 X32 8.11900 0.00000 0.00000 -0.00162 -0.00192 8.11708 Y32 0.11250 0.00000 0.00000 -0.01009 -0.00949 0.10302 Z32 5.26834 -0.00001 0.00000 -0.00699 -0.00672 5.26162 X33 5.42975 -0.00003 0.00000 -0.00198 -0.00240 5.42734 Y33 2.12262 -0.00001 0.00000 -0.01092 -0.01046 2.11216 Z33 5.52361 0.00000 0.00000 -0.00355 -0.00344 5.52017 X34 8.53348 0.00000 0.00000 -0.00215 -0.00264 8.53084 Y34 3.43905 0.00000 0.00000 -0.01003 -0.00941 3.42964 Z34 5.28764 0.00000 0.00000 -0.00334 -0.00317 5.28447 X35 1.21707 0.00017 0.00000 -0.00134 -0.00170 1.21537 Y35 1.84871 0.00031 0.00000 0.00250 0.00266 1.85137 Z35 3.84160 0.00036 0.00000 -0.00010 -0.00011 3.84149 X36 -2.34878 -0.00005 0.00000 0.00177 0.00183 -2.34696 Y36 -3.98819 0.00000 0.00000 -0.00309 -0.00322 -3.99141 Z36 1.27815 -0.00017 0.00000 -0.00535 -0.00525 1.27290 X37 -0.87909 -0.00001 0.00000 0.00343 0.00353 -0.87556 Y37 -3.60560 0.00000 0.00000 0.00074 0.00062 -3.60498 Z37 -0.83068 0.00008 0.00000 -0.00314 -0.00301 -0.83369 X38 0.88519 -0.00003 0.00000 -0.00381 -0.00406 0.88112 Y38 1.41171 -0.00020 0.00000 -0.00220 -0.00215 1.40956 Z38 1.41891 -0.00019 0.00000 -0.00029 -0.00029 1.41862 X39 -0.15677 -0.00015 0.00000 -0.00301 -0.00316 -0.15992 Y39 -1.00969 -0.00011 0.00000 0.00005 0.00008 -1.00961 Z39 2.21244 -0.00005 0.00000 0.00257 0.00263 2.21507 X40 -1.66286 0.00000 0.00000 0.00527 0.00534 -1.65751 Y40 -2.43146 0.00004 0.00000 0.00248 0.00226 -2.42920 Z40 -2.32228 -0.00002 0.00000 -0.00299 -0.00293 -2.32520 X41 1.54742 0.00006 0.00000 0.00496 0.00514 1.55256 Y41 -4.79026 -0.00006 0.00000 0.00188 0.00187 -4.78839 Z41 -1.37671 0.00005 0.00000 0.00075 0.00100 -1.37571 X42 2.94134 -0.00002 0.00000 0.00711 0.00731 2.94864 Y42 -6.12872 0.00008 0.00000 0.01334 0.01347 -6.11524 Z42 0.43154 -0.00008 0.00000 0.00686 0.00720 0.43874 X43 2.53330 0.00001 0.00000 0.00461 0.00485 2.53815 Y43 -4.53319 -0.00001 0.00000 -0.00784 -0.00788 -4.54107 Z43 -3.81739 -0.00001 0.00000 -0.00027 0.00000 -3.81739 X44 5.25131 -0.00002 0.00000 0.00840 0.00868 5.25999 Y44 -7.18464 0.00000 0.00000 0.01369 0.01393 -7.17071 Z44 -0.19721 0.00002 0.00000 0.01172 0.01217 -0.18504 X45 2.24464 -0.00002 0.00000 0.00800 0.00814 2.25278 Y45 -6.31436 0.00001 0.00000 0.02329 0.02345 -6.29090 Z45 2.34676 0.00000 0.00000 0.00814 0.00846 2.35523 X46 4.84908 0.00004 0.00000 0.00615 0.00647 4.85555 Y46 -5.59392 -0.00004 0.00000 -0.00720 -0.00714 -5.60106 Z46 -4.44465 0.00006 0.00000 0.00459 0.00497 -4.43968 X47 1.47052 0.00004 0.00000 0.00324 0.00346 1.47399 Y47 -3.49123 -0.00005 0.00000 -0.01610 -0.01625 -3.50748 Z47 -5.22811 0.00005 0.00000 -0.00481 -0.00461 -5.23272 X48 6.21327 -0.00004 0.00000 0.00794 0.00828 6.22156 Y48 -6.91993 0.00004 0.00000 0.00349 0.00370 -6.91623 Z48 -2.63409 -0.00007 0.00000 0.01051 0.01098 -2.62311 X49 6.31945 -0.00004 0.00000 0.01008 0.01037 6.32982 Y49 -8.20692 0.00004 0.00000 0.02282 0.02317 -8.18375 Z49 1.21967 -0.00005 0.00000 0.01657 0.01709 1.23676 X50 5.58876 0.00001 0.00000 0.00608 0.00645 5.59522 Y50 -5.37985 -0.00001 0.00000 -0.01490 -0.01486 -5.39471 Z50 -6.34176 0.00001 0.00000 0.00373 0.00413 -6.33763 X51 8.02577 -0.00003 0.00000 0.00922 0.00962 8.03539 Y51 -7.74415 0.00002 0.00000 0.00433 0.00462 -7.73953 Z51 -3.11401 -0.00001 0.00000 0.01425 0.01480 -3.09921 X52 -1.58539 0.00002 0.00000 0.00124 0.00131 -1.58408 Y52 -5.09934 -0.00005 0.00000 -0.00674 -0.00677 -5.10612 Z52 2.82093 0.00003 0.00000 -0.00738 -0.00722 2.81371 X53 -5.00981 -0.00010 0.00000 0.00249 0.00249 -5.00732 Y53 -3.27649 0.00003 0.00000 -0.00217 -0.00244 -3.27893 Z53 1.51427 -0.00004 0.00000 -0.00342 -0.00343 1.51084 X54 -5.96455 -0.00007 0.00000 0.00389 0.00378 -5.96077 Y54 -2.58687 0.00001 0.00000 -0.00681 -0.00706 -2.59392 Z54 3.88135 -0.00003 0.00000 -0.00179 -0.00186 3.87949 X55 -6.64357 -0.00001 0.00000 0.00239 0.00247 -6.64110 Y55 -3.38776 0.00002 0.00000 0.00472 0.00428 -3.38348 Z55 -0.55425 0.00012 0.00000 -0.00289 -0.00295 -0.55720 X56 -8.48789 -0.00001 0.00000 0.00526 0.00511 -8.48279 Y56 -1.93652 -0.00003 0.00000 -0.00401 -0.00439 -1.94091 Z56 4.14917 -0.00011 0.00000 0.00026 0.00009 4.14926 X57 -4.70472 -0.00007 0.00000 0.00416 0.00400 -4.70072 Y57 -2.52732 0.00000 0.00000 -0.01227 -0.01238 -2.53971 Z57 5.49683 -0.00009 0.00000 -0.00227 -0.00229 5.49453 X58 -9.17813 0.00005 0.00000 0.00375 0.00378 -9.17434 Y58 -2.76926 0.00000 0.00000 0.00773 0.00715 -2.76210 Z58 -0.27557 0.00005 0.00000 -0.00080 -0.00096 -0.27653 X59 -5.94446 -0.00002 0.00000 0.00129 0.00146 -5.94301 Y59 -4.02805 0.00002 0.00000 0.00817 0.00770 -4.02034 Z59 -2.37013 0.00006 0.00000 -0.00433 -0.00434 -2.37447 X60 -10.09891 0.00012 0.00000 0.00523 0.00515 -10.09376 Y60 -2.02425 0.00000 0.00000 0.00350 0.00295 -2.02129 Z60 2.06855 0.00004 0.00000 0.00070 0.00048 2.06904 X61 -9.20686 0.00003 0.00000 0.00643 0.00619 -9.20067 Y61 -1.37266 -0.00002 0.00000 -0.00744 -0.00779 -1.38044 Z61 5.98199 -0.00008 0.00000 0.00146 0.00125 5.98324 X62 -10.43357 0.00010 0.00000 0.00367 0.00375 -10.42981 Y62 -2.87349 0.00001 0.00000 0.01361 0.01291 -2.86059 Z62 -1.89025 0.00012 0.00000 -0.00048 -0.00067 -1.89092 X63 -12.07577 0.00009 0.00000 0.00629 0.00618 -12.06960 Y63 -1.53287 -0.00002 0.00000 0.00600 0.00536 -1.52751 Z63 2.28363 0.00000 0.00000 0.00220 0.00191 2.28554 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.023454 0.001800 NO RMS Displacement 0.006130 0.001200 NO Predicted change in Energy=-3.212164D-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 -1.883380 -1.862114 -0.765429 2 8 0 -2.830994 -1.681985 0.277088 3 6 0 -0.521326 -1.721735 -0.082045 4 8 0 -0.833411 -1.318033 1.223455 5 6 0 1.715668 -0.607224 0.146991 6 8 0 2.789197 -0.009706 -0.538697 7 6 0 2.274507 -1.979545 0.536285 8 8 0 3.117344 -2.263134 -0.567683 9 6 0 1.241835 -3.068546 0.755674 10 8 0 0.120353 -2.985660 -0.110947 11 6 0 -2.120444 -3.247340 1.988823 12 6 0 -2.783754 -0.879904 2.532804 13 6 0 -2.152135 -1.797699 1.512419 14 6 0 3.709037 -1.031535 -0.952362 15 6 0 5.026097 -0.808511 -0.220392 16 6 0 3.860809 -1.017107 -2.458800 17 1 0 -2.036109 -1.088262 -1.515612 18 1 0 -1.967388 -2.852937 -1.218175 19 1 0 1.474751 -0.016601 1.029616 20 1 0 2.873424 -1.889332 1.451969 21 1 0 1.695197 -4.042805 0.575459 22 1 0 0.906550 -3.025332 1.796139 23 1 0 -1.518898 -3.329240 2.896751 24 1 0 -1.694059 -3.897388 1.225216 25 1 0 -3.137455 -3.575860 2.211912 26 1 0 -2.246136 -0.948439 3.479978 27 1 0 -3.821990 -1.172359 2.697978 28 1 0 -2.760151 0.147146 2.175544 29 1 0 5.419655 0.181268 -0.460853 30 1 0 5.757272 -1.561241 -0.522493 31 1 0 4.880174 -0.867264 0.860181 32 1 0 4.298067 -0.068561 -2.777476 33 1 0 2.875978 -1.134149 -2.908627 34 1 0 4.518841 -1.828748 -2.777070 35 8 0 0.645880 -0.992286 -2.023984 36 6 0 -1.244049 2.106998 -0.688541 37 6 0 -0.466566 1.911063 0.428554 38 6 0 0.467202 -0.749771 -0.743725 39 8 0 -0.084496 0.526870 -1.174740 40 1 0 -0.880680 1.293936 1.221631 41 6 0 0.817343 2.540601 0.712571 42 6 0 1.556568 3.236819 -0.251550 43 6 0 1.337458 2.419246 2.006164 44 6 0 2.778705 3.798895 0.076127 45 1 0 1.189474 3.322346 -1.266779 46 6 0 2.562798 2.983707 2.333043 47 1 0 0.773979 1.876926 2.758224 48 6 0 3.286110 3.673722 1.367818 49 1 0 3.345199 4.330317 -0.679277 50 1 0 2.953101 2.881899 3.338605 51 1 0 4.245193 4.112126 1.617885 52 1 0 -0.839965 2.691613 -1.507495 53 6 0 -2.651310 1.727649 -0.813532 54 6 0 -3.153957 1.355937 -2.065033 55 6 0 -3.517256 1.789681 0.279366 56 6 0 -4.488020 1.008013 -2.206999 57 1 0 -2.486099 1.322000 -2.918648 58 6 0 -4.857272 1.458451 0.131507 59 1 0 -3.149358 2.133746 1.239108 60 6 0 -5.341893 1.057315 -1.107544 61 1 0 -4.866424 0.704300 -3.175871 62 1 0 -5.522730 1.515813 0.984621 63 1 0 -6.387053 0.794144 -1.221559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1877449 0.1207354 0.0954689 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 3838.1849875312 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 = 3838.1205935841 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= 0.999999 -0.000553 0.000004 0.001049 Ang= -0.14 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= 45559827. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3890. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 3850 441. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3890. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 3883 400. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243025 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000002949 0.000002130 -0.000002180 2 8 -0.000008404 -0.000010363 -0.000001015 3 6 0.000007183 0.000004744 0.000010616 4 8 0.000005827 0.000000207 0.000001465 5 6 0.000000911 0.000002539 0.000015302 6 8 -0.000010290 0.000000955 -0.000002638 7 6 0.000008628 0.000003493 0.000000193 8 8 -0.000000760 0.000000063 -0.000008518 9 6 0.000000483 -0.000000267 0.000001680 10 8 0.000000765 -0.000001697 -0.000001275 11 6 0.000006191 -0.000000738 -0.000000178 12 6 0.000033061 0.000041922 0.000011728 13 6 0.000001263 0.000003158 -0.000006159 14 6 0.000000277 -0.000002029 -0.000002533 15 6 -0.000003515 -0.000000905 -0.000000918 16 6 -0.000000291 -0.000006718 0.000000700 17 1 -0.000002014 -0.000001198 0.000001844 18 1 0.000001642 0.000001543 0.000001011 19 1 0.000001414 0.000002886 0.000005316 20 1 -0.000003597 -0.000000806 0.000005632 21 1 0.000000271 -0.000000741 -0.000000188 22 1 0.000000361 -0.000001631 -0.000000935 23 1 0.000002858 -0.000000152 -0.000000871 24 1 0.000001756 0.000006109 0.000001482 25 1 -0.000007104 0.000002683 -0.000002466 26 1 0.000016152 0.000020310 -0.000028835 27 1 -0.000065437 0.000006714 0.000003468 28 1 0.000021467 -0.000067873 0.000020174 29 1 -0.000001448 -0.000001905 0.000000915 30 1 -0.000000503 -0.000001195 0.000000578 31 1 0.000000073 -0.000000730 0.000004764 32 1 -0.000001042 0.000000500 -0.000000813 33 1 0.000002023 -0.000003529 -0.000000991 34 1 -0.000000064 0.000000720 0.000001488 35 8 -0.000017051 -0.000056332 -0.000078179 36 6 0.000011353 0.000009377 0.000037780 37 6 -0.000022392 -0.000015887 -0.000028417 38 6 0.000025489 -0.000001978 0.000040409 39 8 0.000030825 0.000050032 0.000007973 40 1 -0.000004802 -0.000016035 0.000005062 41 6 -0.000024983 0.000030973 -0.000022167 42 6 0.000016503 -0.000038935 0.000036265 43 6 0.000005216 -0.000001225 -0.000002344 44 6 -0.000004229 0.000004738 -0.000007738 45 1 0.000010686 -0.000006693 -0.000001319 46 6 -0.000027697 0.000020774 -0.000031277 47 1 -0.000020435 0.000023072 -0.000029494 48 6 0.000015104 -0.000021354 0.000026173 49 1 0.000019726 -0.000019061 0.000024711 50 1 -0.000008060 0.000003734 -0.000003303 51 1 0.000001943 -0.000003510 0.000004269 52 1 -0.000008673 0.000019431 -0.000014642 53 6 0.000017622 -0.000000495 0.000010813 54 6 0.000008786 0.000002856 0.000000286 55 6 -0.000001379 0.000002629 -0.000017378 56 6 0.000007329 0.000005003 0.000022434 57 1 0.000011221 -0.000000307 0.000016694 58 6 -0.000003015 0.000004797 -0.000000289 59 1 -0.000002749 0.000001431 -0.000002663 60 6 -0.000019043 0.000000833 -0.000011166 61 1 -0.000001021 0.000002824 0.000012744 62 1 -0.000018794 -0.000001194 -0.000022479 63 1 -0.000008565 0.000002299 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078179 RMS 0.000016431 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11840 0.00004 0.00019 0.00027 0.00037 Eigenvalues --- 0.00051 0.00062 0.00074 0.00088 0.00107 Eigenvalues --- 0.00117 0.00153 0.00169 0.00182 0.00244 Eigenvalues --- 0.00258 0.00270 0.00358 0.00394 0.00407 Eigenvalues --- 0.00564 0.00660 0.00803 0.00856 0.00866 Eigenvalues --- 0.01133 0.01241 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01708 0.01889 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03497 0.03852 0.04005 Eigenvalues --- 0.04482 0.04651 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08180 Eigenvalues --- 0.08593 0.08936 0.09182 0.09494 0.09621 Eigenvalues --- 0.09664 0.09910 0.10293 0.10319 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12459 0.12912 0.13011 Eigenvalues --- 0.13211 0.13809 0.14500 0.14791 0.15604 Eigenvalues --- 0.16138 0.17577 0.17647 0.18340 0.18466 Eigenvalues --- 0.18610 0.19761 0.20021 0.20479 0.20486 Eigenvalues --- 0.20579 0.21216 0.21966 0.22295 0.22567 Eigenvalues --- 0.23328 0.23623 0.24568 0.24901 0.25472 Eigenvalues --- 0.26249 0.26852 0.30109 0.30486 0.33142 Eigenvalues --- 0.34200 0.35999 0.37759 0.37830 0.40813 Eigenvalues --- 0.42784 0.43208 0.44176 0.44433 0.45940 Eigenvalues --- 0.48751 0.50552 0.53389 0.55316 0.56837 Eigenvalues --- 0.56936 0.58062 0.59977 0.61695 0.63111 Eigenvalues --- 0.64002 0.67060 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74695 0.75895 0.76579 0.78198 Eigenvalues --- 0.78736 0.79383 0.79483 0.80257 0.81104 Eigenvalues --- 0.82763 0.83996 0.84121 0.84874 0.85211 Eigenvalues --- 0.85631 0.85869 0.86851 0.87960 0.88595 Eigenvalues --- 0.89640 0.90110 0.90861 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02248 1.02901 1.10854 Eigenvalues --- 1.11014 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60934 0.51657 0.28138 -0.27402 -0.21410 Y36 Y37 X37 Z36 X35 1 -0.20218 -0.18708 -0.14956 -0.14915 -0.12278 RFO step: Lambda0=2.050632101D-08 Lambda=-1.22077512D-06. Linear search not attempted -- option 19 set. TrRot= 0.000089 -0.000077 -0.000075 1.549294 0.000078 -1.549307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56305 0.00000 0.00000 -0.00019 -0.00005 -3.56310 Y1 3.50669 0.00000 0.00000 -0.00255 -0.00247 3.50422 Z1 1.46883 0.00000 0.00000 -0.00080 -0.00114 1.46768 X2 -5.35104 -0.00001 0.00000 0.00020 0.00033 -5.35071 Y2 3.17815 -0.00001 0.00000 -0.00538 -0.00543 3.17273 Z2 -0.50574 0.00000 0.00000 -0.00064 -0.00095 -0.50669 X3 -0.98731 0.00001 0.00000 0.00017 0.00030 -0.98701 Y3 3.25303 0.00000 0.00000 -0.00002 -0.00007 3.25296 Z3 0.17874 0.00001 0.00000 -0.00079 -0.00112 0.17762 X4 -1.57329 0.00001 0.00000 0.00085 0.00097 -1.57232 Y4 2.50670 0.00000 0.00000 0.00170 0.00147 2.50817 Z4 -2.29425 0.00000 0.00000 -0.00152 -0.00179 -2.29605 X5 3.24269 0.00000 0.00000 0.00030 0.00040 3.24310 Y5 1.15431 0.00000 0.00000 0.00108 0.00094 1.15525 Z5 -0.26355 0.00002 0.00000 -0.00273 -0.00290 -0.26645 X6 5.27097 -0.00001 0.00000 0.00067 0.00076 5.27173 Y6 0.01827 0.00000 0.00000 0.00031 0.00025 0.01852 Z6 1.02681 0.00000 0.00000 -0.00407 -0.00416 1.02265 X7 4.29695 0.00001 0.00000 -0.00030 -0.00017 4.29679 Y7 3.75375 0.00000 0.00000 0.00193 0.00172 3.75546 Z7 -0.97989 0.00000 0.00000 -0.00069 -0.00107 -0.98096 X8 5.88660 0.00000 0.00000 -0.00012 0.00003 5.88663 Y8 4.27678 0.00000 0.00000 0.00037 0.00030 4.27708 Z8 1.11192 -0.00001 0.00000 -0.00046 -0.00088 1.11104 X9 2.34386 0.00000 0.00000 -0.00073 -0.00057 2.34330 Y9 5.81249 0.00000 0.00000 0.00202 0.00181 5.81430 Z9 -1.38255 0.00000 0.00000 0.00126 0.00072 -1.38183 X10 0.22275 0.00000 0.00000 -0.00082 -0.00065 0.22210 Y10 5.64231 0.00000 0.00000 0.00034 0.00028 5.64259 Z10 0.25142 0.00000 0.00000 0.00102 0.00051 0.25193 X11 -4.00745 0.00001 0.00000 -0.00362 -0.00346 -4.01090 Y11 6.16002 0.00000 0.00000 0.00072 0.00041 6.16043 Z11 -3.71819 0.00000 0.00000 0.00327 0.00272 -3.71546 X12 -5.25505 0.00003 0.00000 0.00155 0.00166 -5.25339 Y12 1.69219 0.00004 0.00000 0.00076 0.00038 1.69257 Z12 -4.77874 0.00001 0.00000 -0.00258 -0.00278 -4.78151 X13 -4.06559 0.00000 0.00000 -0.00026 -0.00013 -4.06572 Y13 3.41435 0.00000 0.00000 -0.00057 -0.00081 3.41354 Z13 -2.83704 -0.00001 0.00000 -0.00034 -0.00068 -2.83772 X14 7.00627 0.00000 0.00000 0.00026 0.00038 7.00665 Y14 1.94555 0.00000 0.00000 -0.00007 -0.00010 1.94545 Z14 1.82403 0.00000 0.00000 -0.00238 -0.00262 1.82141 X15 9.49726 0.00000 0.00000 0.00032 0.00043 9.49769 Y15 1.53627 0.00000 0.00000 0.00151 0.00134 1.53762 Z15 0.44094 0.00000 0.00000 -0.00266 -0.00287 0.43807 X16 7.28966 0.00000 0.00000 0.00025 0.00037 7.29003 Y16 1.89880 -0.00001 0.00000 -0.00258 -0.00238 1.89642 Z16 4.67087 0.00000 0.00000 -0.00241 -0.00265 4.66822 X17 -3.85187 0.00000 0.00000 0.00137 0.00149 -3.85038 Y17 2.03421 0.00000 0.00000 -0.00239 -0.00219 2.03202 Z17 2.87592 0.00000 0.00000 -0.00032 -0.00054 2.87538 X18 -3.72478 0.00000 0.00000 -0.00222 -0.00206 -3.72683 Y18 5.37292 0.00000 0.00000 -0.00240 -0.00224 5.37068 Z18 2.33719 0.00000 0.00000 -0.00143 -0.00192 2.33527 X19 2.79060 0.00000 0.00000 -0.00003 0.00006 2.79066 Y19 0.04934 0.00000 0.00000 0.00227 0.00200 0.05134 Z19 -1.93974 0.00001 0.00000 -0.00342 -0.00351 -1.94324 X20 5.43101 0.00000 0.00000 -0.00052 -0.00039 5.43062 Y20 3.59646 0.00000 0.00000 0.00361 0.00325 3.59971 Z20 -2.71005 0.00001 0.00000 -0.00095 -0.00132 -2.71137 X21 3.19827 0.00000 0.00000 -0.00099 -0.00080 3.19748 Y21 7.65204 0.00000 0.00000 0.00182 0.00162 7.65366 Z21 -1.02816 0.00000 0.00000 0.00289 0.00221 -1.02596 X22 1.71273 0.00000 0.00000 -0.00071 -0.00055 1.71218 Y22 5.74384 0.00000 0.00000 0.00365 0.00328 5.74712 Z22 -3.35003 0.00000 0.00000 0.00120 0.00067 -3.34936 X23 -2.86878 0.00000 0.00000 -0.00175 -0.00159 -2.87036 Y23 6.32788 0.00000 0.00000 0.00467 0.00421 6.33209 Z23 -5.43142 0.00000 0.00000 0.00489 0.00432 -5.42710 X24 -3.20472 0.00000 0.00000 -0.00726 -0.00708 -3.21180 Y24 7.37921 0.00001 0.00000 0.00034 0.00012 7.37933 Z24 -2.26570 0.00000 0.00000 0.00566 0.00501 -2.26069 X25 -5.92945 -0.00001 0.00000 -0.00414 -0.00397 -5.93342 Y25 6.78178 0.00000 0.00000 -0.00181 -0.00213 6.77965 Z25 -4.13778 0.00000 0.00000 0.00168 0.00108 -4.13670 X26 -4.23707 0.00002 0.00000 -0.00621 -0.00610 -4.24317 Y26 1.83517 0.00002 0.00000 0.01381 0.01327 1.84844 Z26 -6.56646 -0.00003 0.00000 -0.00672 -0.00694 -6.57340 X27 -7.21722 -0.00007 0.00000 -0.00350 -0.00339 -7.22061 Y27 2.24499 0.00001 0.00000 -0.00830 -0.00868 2.23630 Z27 -5.08941 0.00000 0.00000 0.00821 0.00797 -5.08144 X28 -5.20925 0.00002 0.00000 0.01509 0.01517 -5.19408 Y28 -0.25325 -0.00007 0.00000 -0.00253 -0.00286 -0.25612 Z28 -4.11706 0.00002 0.00000 -0.01050 -0.01055 -4.12761 X29 10.24236 0.00000 0.00000 0.00040 0.00049 10.24285 Y29 -0.33649 0.00000 0.00000 0.00110 0.00096 -0.33553 Z29 0.88325 0.00000 0.00000 -0.00449 -0.00456 0.87869 X30 10.87681 0.00000 0.00000 0.00020 0.00033 10.87714 Y30 2.95614 0.00000 0.00000 0.00100 0.00086 2.95700 Z30 1.02338 0.00000 0.00000 -0.00116 -0.00149 1.02189 X31 9.22386 0.00000 0.00000 0.00038 0.00049 9.22435 Y31 1.66120 0.00000 0.00000 0.00355 0.00323 1.66443 Z31 -1.60056 0.00000 0.00000 -0.00252 -0.00274 -1.60330 X32 8.11708 0.00000 0.00000 0.00110 0.00120 8.11828 Y32 0.10302 0.00000 0.00000 -0.00276 -0.00253 0.10049 Z32 5.26162 0.00000 0.00000 -0.00413 -0.00423 5.25739 X33 5.42734 0.00000 0.00000 0.00013 0.00026 5.42760 Y33 2.11216 0.00000 0.00000 -0.00429 -0.00400 2.10815 Z33 5.52017 0.00000 0.00000 -0.00226 -0.00251 5.51766 X34 8.53084 0.00000 0.00000 -0.00048 -0.00034 8.53050 Y34 3.42964 0.00000 0.00000 -0.00257 -0.00235 3.42729 Z34 5.28447 0.00000 0.00000 -0.00096 -0.00132 5.28315 X35 1.21537 -0.00002 0.00000 0.00176 0.00188 1.21725 Y35 1.85137 -0.00006 0.00000 -0.00095 -0.00074 1.85063 Z35 3.84149 -0.00008 0.00000 -0.00217 -0.00239 3.83910 X36 -2.34696 0.00001 0.00000 -0.00069 -0.00065 -2.34760 Y36 -3.99141 0.00001 0.00000 -0.00002 0.00004 -3.99137 Z36 1.27290 0.00004 0.00000 0.00130 0.00154 1.27444 X37 -0.87556 -0.00002 0.00000 -0.00019 -0.00015 -0.87571 Y37 -3.60498 -0.00002 0.00000 -0.00171 -0.00184 -3.60683 Z37 -0.83369 -0.00003 0.00000 0.00121 0.00142 -0.83228 X38 0.88112 0.00003 0.00000 0.00090 0.00101 0.88214 Y38 1.40956 0.00000 0.00000 -0.00005 -0.00003 1.40953 Z38 1.41862 0.00004 0.00000 -0.00199 -0.00218 1.41644 X39 -0.15992 0.00003 0.00000 0.00152 0.00160 -0.15833 Y39 -1.00961 0.00005 0.00000 -0.00050 -0.00040 -1.01001 Z39 2.21507 0.00001 0.00000 -0.00219 -0.00218 2.21289 X40 -1.65751 0.00000 0.00000 0.00000 0.00005 -1.65746 Y40 -2.42920 -0.00002 0.00000 -0.00305 -0.00329 -2.43249 Z40 -2.32520 0.00001 0.00000 0.00014 0.00026 -2.32494 X41 1.55256 -0.00002 0.00000 -0.00003 0.00000 1.55255 Y41 -4.78839 0.00003 0.00000 -0.00184 -0.00205 -4.79044 Z41 -1.37571 -0.00002 0.00000 0.00221 0.00251 -1.37320 X42 2.94864 0.00002 0.00000 -0.00118 -0.00117 2.94748 Y42 -6.11524 -0.00004 0.00000 -0.00309 -0.00317 -6.11841 Z42 0.43874 0.00004 0.00000 0.00243 0.00283 0.44157 X43 2.53815 0.00001 0.00000 0.00152 0.00154 2.53969 Y43 -4.54107 0.00000 0.00000 -0.00048 -0.00089 -4.54197 Z43 -3.81739 0.00000 0.00000 0.00294 0.00322 -3.81417 X44 5.25999 0.00000 0.00000 -0.00058 -0.00058 5.25941 Y44 -7.17071 0.00000 0.00000 -0.00240 -0.00256 -7.17327 Z44 -0.18504 -0.00001 0.00000 0.00348 0.00396 -0.18108 X45 2.25278 0.00001 0.00000 -0.00245 -0.00244 2.25034 Y45 -6.29090 -0.00001 0.00000 -0.00465 -0.00457 -6.29547 Z45 2.35523 0.00000 0.00000 0.00182 0.00223 2.35746 X46 4.85555 -0.00003 0.00000 0.00204 0.00205 4.85760 Y46 -5.60106 0.00002 0.00000 0.00007 -0.00042 -5.60148 Z46 -4.43968 -0.00003 0.00000 0.00398 0.00433 -4.43535 X47 1.47399 -0.00002 0.00000 0.00238 0.00241 1.47640 Y47 -3.50748 0.00002 0.00000 0.00026 -0.00024 -3.50772 Z47 -5.23272 -0.00003 0.00000 0.00266 0.00286 -5.22986 X48 6.22156 0.00002 0.00000 0.00106 0.00105 6.22261 Y48 -6.91623 -0.00002 0.00000 -0.00079 -0.00115 -6.91739 Z48 -2.62311 0.00003 0.00000 0.00428 0.00473 -2.61838 X49 6.32982 0.00002 0.00000 -0.00140 -0.00141 6.32841 Y49 -8.18375 -0.00002 0.00000 -0.00318 -0.00324 -8.18700 Z49 1.23676 0.00002 0.00000 0.00370 0.00426 1.24102 X50 5.59522 -0.00001 0.00000 0.00322 0.00323 5.59845 Y50 -5.39471 0.00000 0.00000 0.00119 0.00054 -5.39417 Z50 -6.33763 0.00000 0.00000 0.00456 0.00489 -6.33274 X51 8.03539 0.00000 0.00000 0.00152 0.00150 8.03688 Y51 -7.73953 0.00000 0.00000 -0.00027 -0.00069 -7.74023 Z51 -3.09921 0.00000 0.00000 0.00513 0.00565 -3.09356 X52 -1.58408 -0.00001 0.00000 -0.00087 -0.00085 -1.58493 Y52 -5.10612 0.00002 0.00000 0.00166 0.00182 -5.10429 Z52 2.81371 -0.00001 0.00000 0.00246 0.00279 2.81650 X53 -5.00732 0.00002 0.00000 -0.00045 -0.00041 -5.00773 Y53 -3.27893 0.00000 0.00000 0.00050 0.00061 -3.27832 Z53 1.51084 0.00001 0.00000 0.00053 0.00072 1.51155 X54 -5.96077 0.00001 0.00000 -0.00150 -0.00144 -5.96221 Y54 -2.59392 0.00000 0.00000 -0.00284 -0.00254 -2.59646 Z54 3.87949 0.00000 0.00000 0.00113 0.00127 3.88076 X55 -6.64110 0.00000 0.00000 0.00065 0.00069 -6.64041 Y55 -3.38348 0.00000 0.00000 0.00489 0.00485 -3.37863 Z55 -0.55720 -0.00002 0.00000 -0.00061 -0.00041 -0.55761 X56 -8.48279 0.00001 0.00000 -0.00134 -0.00127 -8.48406 Y56 -1.94091 0.00001 0.00000 -0.00197 -0.00161 -1.94252 Z56 4.14926 0.00002 0.00000 0.00077 0.00086 4.15013 X57 -4.70072 0.00001 0.00000 -0.00251 -0.00244 -4.70317 Y57 -2.53971 0.00000 0.00000 -0.00645 -0.00603 -2.54574 Z57 5.49453 0.00002 0.00000 0.00208 0.00221 5.49675 X58 -9.17434 0.00000 0.00000 0.00092 0.00097 -9.17337 Y58 -2.76210 0.00000 0.00000 0.00598 0.00600 -2.75610 Z58 -0.27653 0.00000 0.00000 -0.00112 -0.00097 -0.27749 X59 -5.94301 0.00000 0.00000 0.00115 0.00118 -5.94182 Y59 -4.02034 0.00000 0.00000 0.00728 0.00710 -4.01325 Z59 -2.37447 0.00000 0.00000 -0.00123 -0.00098 -2.37545 X60 -10.09376 -0.00002 0.00000 -0.00012 -0.00005 -10.09381 Y60 -2.02129 0.00000 0.00000 0.00245 0.00266 -2.01863 Z60 2.06904 -0.00001 0.00000 -0.00037 -0.00027 2.06877 X61 -9.20067 0.00000 0.00000 -0.00217 -0.00209 -9.20276 Y61 -1.38044 0.00000 0.00000 -0.00485 -0.00434 -1.38478 Z61 5.98324 0.00001 0.00000 0.00134 0.00139 5.98463 X62 -10.42981 -0.00002 0.00000 0.00183 0.00188 -10.42794 Y62 -2.86059 0.00000 0.00000 0.00942 0.00933 -2.85125 Z62 -1.89092 -0.00002 0.00000 -0.00206 -0.00190 -1.89282 X63 -12.06960 -0.00001 0.00000 0.00000 0.00007 -12.06952 Y63 -1.52751 0.00000 0.00000 0.00314 0.00340 -1.52410 Z63 2.28554 0.00000 0.00000 -0.00073 -0.00066 2.28487 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.015173 0.001800 NO RMS Displacement 0.003119 0.001200 NO Predicted change in Energy=-5.968468D-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 -1.884008 -1.859824 -0.766222 2 8 0 -2.831328 -1.678661 0.276358 3 6 0 -0.521703 -1.721576 -0.082796 4 8 0 -0.833275 -1.319578 1.223382 5 6 0 1.715644 -0.608348 0.147923 6 8 0 2.789487 -0.010225 -0.536699 7 6 0 2.273844 -1.981519 0.535207 8 8 0 3.116663 -2.263756 -0.569114 9 6 0 1.240689 -3.070470 0.752880 10 8 0 0.119145 -2.985840 -0.113524 11 6 0 -2.123114 -3.248576 1.984969 12 6 0 -2.783085 -0.881340 2.533653 13 6 0 -2.152690 -1.797916 1.511443 14 6 0 3.708846 -1.031807 -0.951979 15 6 0 5.026023 -0.810433 -0.219761 16 6 0 3.860554 -1.015086 -2.458403 17 1 0 -2.035750 -1.085521 -1.516138 18 1 0 -1.969352 -2.850406 -1.219292 19 1 0 1.474735 -0.018878 1.031323 20 1 0 2.872706 -1.892953 1.451071 21 1 0 1.693668 -4.044617 0.571132 22 1 0 0.905465 -3.028725 1.793423 23 1 0 -1.520560 -3.333327 2.891977 24 1 0 -1.698848 -3.898026 1.219647 25 1 0 -3.140476 -3.575651 2.208715 26 1 0 -2.249551 -0.957531 3.482994 27 1 0 -3.824057 -1.168890 2.692931 28 1 0 -2.752085 0.147716 2.181268 29 1 0 5.419855 0.179632 -0.458606 30 1 0 5.756934 -1.562876 -0.523184 31 1 0 4.880158 -0.870952 0.860714 32 1 0 4.298482 -0.066336 -2.775556 33 1 0 2.875614 -1.130681 -2.908357 34 1 0 4.517987 -1.826685 -2.778011 35 8 0 0.646448 -0.990625 -2.023567 36 6 0 -1.243955 2.107728 -0.687813 37 6 0 -0.466215 1.911755 0.429162 38 6 0 0.467428 -0.749396 -0.743232 39 8 0 -0.083648 0.527907 -1.173269 40 1 0 -0.880351 1.294912 1.222402 41 6 0 0.817947 2.540852 0.713017 42 6 0 1.556697 3.238187 -0.250793 43 6 0 1.338901 2.417786 2.006125 44 6 0 2.779304 3.799375 0.076659 45 1 0 1.188908 3.325308 -1.265630 46 6 0 2.564673 2.981432 2.332785 47 1 0 0.775775 1.874709 2.757999 48 6 0 3.287595 3.672364 1.367831 49 1 0 3.345464 4.331575 -0.678535 50 1 0 2.955615 2.878263 3.337962 51 1 0 4.247039 4.110085 1.617701 52 1 0 -0.839858 2.691899 -1.507006 53 6 0 -2.651193 1.728537 -0.812594 54 6 0 -3.154537 1.359551 -2.064653 55 6 0 -3.516496 1.787739 0.280998 56 6 0 -4.488605 1.011592 -2.206604 57 1 0 -2.487255 1.327921 -2.918832 58 6 0 -4.856455 1.456358 0.133247 59 1 0 -3.148207 2.129807 1.241288 60 6 0 -5.341772 1.058036 -1.106463 61 1 0 -4.867561 0.710137 -3.175975 62 1 0 -5.521383 1.511498 0.986934 63 1 0 -6.386940 0.794831 -1.220420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1877653 0.1207404 0.0954596 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 3838.2162902244 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 = 3838.1518938511 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 -0.000302 -0.000019 0.000120 Ang= -0.04 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= 45583212. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 3873. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2634 319. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 3873. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3074 1296. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243046 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000001249 0.000001606 0.000005720 2 8 0.000003788 -0.000004220 0.000001336 3 6 0.000000470 0.000000984 0.000000560 4 8 -0.000002442 0.000000267 0.000003222 5 6 -0.000001648 -0.000005514 -0.000001096 6 8 -0.000008888 -0.000003480 -0.000002129 7 6 0.000001769 -0.000000370 -0.000000924 8 8 0.000005552 0.000002155 0.000001600 9 6 0.000003014 -0.000002298 -0.000000030 10 8 0.000000183 0.000002855 0.000001169 11 6 0.000001417 0.000001867 0.000002424 12 6 -0.000080003 -0.000139305 -0.000112388 13 6 0.000007757 0.000001872 0.000009785 14 6 0.000000420 -0.000001353 -0.000001759 15 6 0.000000580 -0.000003784 -0.000001000 16 6 -0.000000907 -0.000003985 0.000003061 17 1 0.000001866 0.000003511 -0.000001059 18 1 0.000000757 -0.000001907 -0.000000431 19 1 -0.000002275 -0.000004896 -0.000001491 20 1 0.000001373 0.000000314 -0.000002025 21 1 0.000002189 0.000001498 0.000000351 22 1 0.000001303 -0.000000598 -0.000000662 23 1 -0.000004891 0.000000057 0.000005508 24 1 -0.000000885 -0.000005732 -0.000002243 25 1 0.000006470 -0.000001607 0.000000642 26 1 -0.000124820 -0.000029047 0.000186919 27 1 0.000209486 -0.000075055 0.000010993 28 1 -0.000013089 0.000244222 -0.000098602 29 1 -0.000000669 0.000000477 -0.000000024 30 1 0.000003668 0.000002248 0.000000859 31 1 0.000000352 -0.000000672 -0.000001702 32 1 -0.000000462 0.000001946 -0.000000514 33 1 0.000007117 -0.000000057 -0.000001644 34 1 0.000002616 0.000001060 0.000001177 35 8 0.000002626 0.000004759 0.000007293 36 6 -0.000010385 -0.000005399 -0.000017925 37 6 0.000003628 0.000016995 0.000016794 38 6 0.000000423 -0.000011420 0.000001712 39 8 -0.000001685 0.000002480 -0.000001852 40 1 -0.000002593 0.000007353 -0.000003174 41 6 0.000004954 -0.000008866 -0.000001260 42 6 -0.000010520 0.000008218 -0.000006898 43 6 -0.000008089 0.000001597 0.000003304 44 6 0.000001620 -0.000004039 -0.000005586 45 1 -0.000003411 -0.000001456 -0.000001144 46 6 0.000005117 -0.000004555 0.000000352 47 1 0.000000310 -0.000001733 0.000003667 48 6 -0.000005663 0.000001040 -0.000005827 49 1 -0.000002703 -0.000000822 -0.000005628 50 1 -0.000000522 0.000000168 0.000000630 51 1 0.000001523 -0.000002267 -0.000003737 52 1 0.000003427 -0.000003199 0.000006777 53 6 0.000017587 -0.000000387 0.000014989 54 6 0.000001998 0.000000382 -0.000001213 55 6 -0.000005379 0.000003988 -0.000012772 56 6 0.000010206 0.000003741 0.000014618 57 1 0.000006076 0.000001530 0.000007593 58 6 -0.000000546 0.000003034 -0.000000501 59 1 -0.000002717 -0.000000698 0.000001161 60 6 -0.000011387 0.000003737 -0.000008314 61 1 0.000000115 0.000002655 0.000006542 62 1 -0.000013573 -0.000000626 -0.000014414 63 1 -0.000002855 0.000000732 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244222 RMS 0.000033627 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11844 0.00004 0.00018 0.00026 0.00037 Eigenvalues --- 0.00052 0.00062 0.00076 0.00088 0.00107 Eigenvalues --- 0.00117 0.00157 0.00178 0.00184 0.00244 Eigenvalues --- 0.00262 0.00270 0.00359 0.00397 0.00408 Eigenvalues --- 0.00564 0.00661 0.00803 0.00856 0.00866 Eigenvalues --- 0.01133 0.01242 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01708 0.01889 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03498 0.03852 0.04006 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08180 Eigenvalues --- 0.08593 0.08936 0.09182 0.09494 0.09621 Eigenvalues --- 0.09664 0.09910 0.10293 0.10319 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12460 0.12912 0.13011 Eigenvalues --- 0.13212 0.13809 0.14500 0.14792 0.15604 Eigenvalues --- 0.16138 0.17577 0.17647 0.18340 0.18466 Eigenvalues --- 0.18610 0.19761 0.20021 0.20479 0.20486 Eigenvalues --- 0.20579 0.21216 0.21966 0.22296 0.22567 Eigenvalues --- 0.23328 0.23623 0.24569 0.24901 0.25472 Eigenvalues --- 0.26249 0.26854 0.30109 0.30486 0.33142 Eigenvalues --- 0.34200 0.35999 0.37759 0.37831 0.40814 Eigenvalues --- 0.42784 0.43208 0.44176 0.44433 0.45944 Eigenvalues --- 0.48751 0.50553 0.53389 0.55316 0.56837 Eigenvalues --- 0.56936 0.58062 0.59977 0.61695 0.63111 Eigenvalues --- 0.64002 0.67060 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74695 0.75895 0.76579 0.78198 Eigenvalues --- 0.78736 0.79382 0.79482 0.80256 0.81104 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85212 Eigenvalues --- 0.85630 0.85870 0.86851 0.87961 0.88595 Eigenvalues --- 0.89640 0.90110 0.90862 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02248 1.02901 1.10854 Eigenvalues --- 1.11014 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60939 0.51658 0.28132 -0.27374 -0.21409 Y36 Y37 X37 Z36 X35 1 -0.20234 -0.18708 -0.14955 -0.14929 -0.12265 RFO step: Lambda0=6.331098840D-11 Lambda=-1.06936896D-06. Linear search not attempted -- option 19 set. TrRot= 0.000029 -0.000128 0.000176 -1.344261 -0.000122 1.344273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56310 0.00000 0.00000 -0.00185 -0.00190 -3.56500 Y1 3.50422 0.00000 0.00000 -0.00409 -0.00409 3.50013 Z1 1.46768 0.00001 0.00000 0.00218 0.00184 1.46952 X2 -5.35071 0.00000 0.00000 -0.00126 -0.00125 -5.35197 Y2 3.17273 0.00000 0.00000 -0.00565 -0.00590 3.16683 Z2 -0.50669 0.00000 0.00000 0.00185 0.00150 -0.50519 X3 -0.98701 0.00000 0.00000 -0.00136 -0.00138 -0.98839 Y3 3.25296 0.00000 0.00000 -0.00017 -0.00029 3.25267 Z3 0.17762 0.00000 0.00000 0.00217 0.00193 0.17956 X4 -1.57232 0.00000 0.00000 -0.00051 -0.00044 -1.57277 Y4 2.50817 0.00000 0.00000 0.00237 0.00195 2.51012 Z4 -2.29605 0.00000 0.00000 0.00120 0.00104 -2.29501 X5 3.24310 0.00000 0.00000 -0.00140 -0.00138 3.24172 Y5 1.15525 -0.00001 0.00000 0.00250 0.00238 1.15763 Z5 -0.26645 0.00000 0.00000 -0.00368 -0.00355 -0.27000 X6 5.27173 -0.00001 0.00000 0.00042 0.00042 5.27215 Y6 0.01852 0.00000 0.00000 0.00153 0.00159 0.02011 Z6 1.02265 0.00000 0.00000 -0.00739 -0.00707 1.01558 X7 4.29679 0.00000 0.00000 -0.00321 -0.00320 4.29359 Y7 3.75546 0.00000 0.00000 0.00393 0.00374 3.75920 Z7 -0.98096 0.00000 0.00000 -0.00177 -0.00192 -0.98288 X8 5.88663 0.00001 0.00000 -0.00021 -0.00027 5.88636 Y8 4.27708 0.00000 0.00000 0.00148 0.00156 4.27864 Z8 1.11104 0.00000 0.00000 -0.00339 -0.00356 1.10748 X9 2.34330 0.00000 0.00000 -0.00416 -0.00416 2.33914 Y9 5.81430 0.00000 0.00000 0.00429 0.00402 5.81832 Z9 -1.38183 0.00000 0.00000 0.00390 0.00344 -1.37838 X10 0.22210 0.00000 0.00000 -0.00309 -0.00314 0.21896 Y10 5.64259 0.00000 0.00000 0.00062 0.00052 5.64311 Z10 0.25193 0.00000 0.00000 0.00498 0.00449 0.25642 X11 -4.01090 0.00000 0.00000 -0.00468 -0.00462 -4.01552 Y11 6.16043 0.00000 0.00000 0.00257 0.00195 6.16238 Z11 -3.71546 0.00000 0.00000 0.00823 0.00757 -3.70790 X12 -5.25339 -0.00008 0.00000 0.00173 0.00187 -5.25152 Y12 1.69257 -0.00014 0.00000 0.00329 0.00254 1.69510 Z12 -4.78151 -0.00011 0.00000 -0.00187 -0.00203 -4.78355 X13 -4.06572 0.00001 0.00000 -0.00141 -0.00135 -4.06706 Y13 3.41354 0.00000 0.00000 0.00064 0.00013 3.41367 Z13 -2.83772 0.00001 0.00000 0.00245 0.00211 -2.83561 X14 7.00665 0.00000 0.00000 0.00180 0.00175 7.00840 Y14 1.94545 0.00000 0.00000 0.00088 0.00105 1.94650 Z14 1.82141 0.00000 0.00000 -0.00870 -0.00856 1.81285 X15 9.49769 0.00000 0.00000 -0.00090 -0.00090 9.49679 Y15 1.53762 0.00000 0.00000 0.00331 0.00335 1.54096 Z15 0.43807 0.00000 0.00000 -0.01440 -0.01414 0.42393 X16 7.29003 0.00000 0.00000 0.00768 0.00756 7.29759 Y16 1.89642 0.00000 0.00000 -0.00281 -0.00230 1.89412 Z16 4.66822 0.00000 0.00000 -0.00934 -0.00919 4.65903 X17 -3.85038 0.00000 0.00000 -0.00015 -0.00022 -3.85060 Y17 2.03202 0.00000 0.00000 -0.00510 -0.00493 2.02708 Z17 2.87538 0.00000 0.00000 0.00145 0.00128 2.87666 X18 -3.72683 0.00000 0.00000 -0.00430 -0.00440 -3.73123 Y18 5.37068 0.00000 0.00000 -0.00467 -0.00457 5.36611 Z18 2.33527 0.00000 0.00000 0.00300 0.00243 2.33770 X19 2.79066 0.00000 0.00000 -0.00320 -0.00312 2.78753 Y19 0.05134 0.00000 0.00000 0.00437 0.00405 0.05539 Z19 -1.94324 0.00000 0.00000 -0.00445 -0.00421 -1.94745 X20 5.43062 0.00000 0.00000 -0.00568 -0.00562 5.42500 Y20 3.59971 0.00000 0.00000 0.00664 0.00626 3.60596 Z20 -2.71137 0.00000 0.00000 -0.00365 -0.00375 -2.71512 X21 3.19748 0.00000 0.00000 -0.00424 -0.00427 3.19320 Y21 7.65366 0.00000 0.00000 0.00371 0.00350 7.65716 Z21 -1.02596 0.00000 0.00000 0.00708 0.00643 -1.01953 X22 1.71218 0.00000 0.00000 -0.00552 -0.00547 1.70670 Y22 5.74712 0.00000 0.00000 0.00820 0.00770 5.75482 Z22 -3.34936 0.00000 0.00000 0.00421 0.00375 -3.34561 X23 -2.87036 0.00000 0.00000 -0.00539 -0.00529 -2.87565 Y23 6.33209 0.00000 0.00000 0.00757 0.00676 6.33885 Z23 -5.42710 0.00001 0.00000 0.00827 0.00761 -5.41948 X24 -3.21180 0.00000 0.00000 -0.00574 -0.00574 -3.21754 Y24 7.37933 -0.00001 0.00000 0.00047 0.00004 7.37937 Z24 -2.26069 0.00000 0.00000 0.01054 0.00975 -2.25094 X25 -5.93342 0.00001 0.00000 -0.00552 -0.00546 -5.93888 Y25 6.77965 0.00000 0.00000 0.00113 0.00044 6.78009 Z25 -4.13670 0.00000 0.00000 0.01006 0.00927 -4.12743 X26 -4.24317 -0.00012 0.00000 0.00518 0.00537 -4.23780 Y26 1.84844 -0.00003 0.00000 0.00427 0.00331 1.85175 Z26 -6.57340 0.00019 0.00000 0.00168 0.00152 -6.57188 X27 -7.22061 0.00021 0.00000 0.00404 0.00418 -7.21643 Y27 2.23630 -0.00008 0.00000 0.00385 0.00304 2.23934 Z27 -5.08144 0.00001 0.00000 -0.00633 -0.00662 -5.08806 X28 -5.19408 -0.00001 0.00000 -0.00077 -0.00063 -5.19471 Y28 -0.25612 0.00024 0.00000 0.00384 0.00316 -0.25296 Z28 -4.12761 -0.00010 0.00000 -0.00480 -0.00474 -4.13235 X29 10.24285 0.00000 0.00000 0.00051 0.00052 10.24336 Y29 -0.33553 0.00000 0.00000 0.00293 0.00303 -0.33250 Z29 0.87869 0.00000 0.00000 -0.01840 -0.01791 0.86078 X30 10.87714 0.00000 0.00000 -0.00006 -0.00010 10.87704 Y30 2.95700 0.00000 0.00000 0.00292 0.00305 2.96005 Z30 1.02189 0.00000 0.00000 -0.01534 -0.01522 1.00667 X31 9.22435 0.00000 0.00000 -0.00506 -0.00501 9.21934 Y31 1.66443 0.00000 0.00000 0.00596 0.00575 1.67018 Z31 -1.60330 0.00000 0.00000 -0.01371 -0.01348 -1.61678 X32 8.11828 0.00000 0.00000 0.00949 0.00938 8.12766 Y32 0.10049 0.00000 0.00000 -0.00332 -0.00272 0.09776 Z32 5.25739 0.00000 0.00000 -0.01342 -0.01304 5.24436 X33 5.42760 0.00001 0.00000 0.00937 0.00922 5.43682 Y33 2.10815 0.00000 0.00000 -0.00455 -0.00396 2.10419 Z33 5.51766 0.00000 0.00000 -0.00521 -0.00513 5.51253 X34 8.53050 0.00000 0.00000 0.00844 0.00828 8.53878 Y34 3.42729 0.00000 0.00000 -0.00322 -0.00262 3.42467 Z34 5.28315 0.00000 0.00000 -0.00983 -0.00983 5.27333 X35 1.21725 0.00000 0.00000 0.00350 0.00340 1.22065 Y35 1.85063 0.00000 0.00000 -0.00099 -0.00065 1.84998 Z35 3.83910 0.00001 0.00000 -0.00061 -0.00062 3.83848 X36 -2.34760 -0.00001 0.00000 -0.00143 -0.00139 -2.34899 Y36 -3.99137 -0.00001 0.00000 -0.00143 -0.00143 -3.99280 Z36 1.27444 -0.00002 0.00000 0.00077 0.00136 1.27579 X37 -0.87571 0.00000 0.00000 0.00197 0.00206 -0.87365 Y37 -3.60683 0.00002 0.00000 -0.00053 -0.00076 -3.60759 Z37 -0.83228 0.00002 0.00000 0.00335 0.00393 -0.82835 X38 0.88214 0.00000 0.00000 0.00062 0.00059 0.88272 Y38 1.40953 -0.00001 0.00000 0.00002 0.00007 1.40960 Z38 1.41644 0.00000 0.00000 -0.00061 -0.00058 1.41586 X39 -0.15833 0.00000 0.00000 0.00298 0.00296 -0.15537 Y39 -1.01001 0.00000 0.00000 -0.00031 -0.00017 -1.01019 Z39 2.21289 0.00000 0.00000 0.00014 0.00043 2.21332 X40 -1.65746 0.00000 0.00000 0.00461 0.00474 -1.65272 Y40 -2.43249 0.00001 0.00000 0.00043 0.00001 -2.43248 Z40 -2.32494 0.00000 0.00000 0.00259 0.00301 -2.32193 X41 1.55255 0.00000 0.00000 0.00185 0.00197 1.55453 Y41 -4.79044 -0.00001 0.00000 -0.00256 -0.00283 -4.79327 Z41 -1.37320 0.00000 0.00000 0.00608 0.00687 -1.36633 X42 2.94748 -0.00001 0.00000 -0.00400 -0.00391 2.94356 Y42 -6.11841 0.00001 0.00000 -0.00872 -0.00876 -6.12717 Z42 0.44157 -0.00001 0.00000 0.00616 0.00715 0.44872 X43 2.53969 -0.00001 0.00000 0.00763 0.00782 2.54750 Y43 -4.54197 0.00000 0.00000 0.00143 0.00088 -4.54108 Z43 -3.81417 0.00000 0.00000 0.00888 0.00966 -3.80451 X44 5.25941 0.00000 0.00000 -0.00389 -0.00377 5.25564 Y44 -7.17327 0.00000 0.00000 -0.01034 -0.01043 -7.18370 Z44 -0.18108 -0.00001 0.00000 0.00910 0.01028 -0.17080 X45 2.25034 0.00000 0.00000 -0.00889 -0.00884 2.24150 Y45 -6.29547 0.00000 0.00000 -0.01321 -0.01303 -6.30850 Z45 2.35746 0.00000 0.00000 0.00398 0.00497 2.36243 X46 4.85760 0.00001 0.00000 0.00793 0.00815 4.86575 Y46 -5.60148 0.00000 0.00000 0.00019 -0.00040 -5.60188 Z46 -4.43535 0.00000 0.00000 0.01188 0.01285 -4.42249 X47 1.47640 0.00000 0.00000 0.01201 0.01222 1.48862 Y47 -3.50772 0.00000 0.00000 0.00563 0.00490 -3.50283 Z47 -5.22986 0.00000 0.00000 0.00855 0.00918 -5.22069 X48 6.22261 -0.00001 0.00000 0.00221 0.00239 6.22500 Y48 -6.91739 0.00000 0.00000 -0.00570 -0.00606 -6.92345 Z48 -2.61838 -0.00001 0.00000 0.01198 0.01315 -2.60523 X49 6.32841 0.00000 0.00000 -0.00872 -0.00863 6.31978 Y49 -8.18700 0.00000 0.00000 -0.01551 -0.01541 -8.20241 Z49 1.24102 -0.00001 0.00000 0.00915 0.01048 1.25150 X50 5.59845 0.00000 0.00000 0.01253 0.01280 5.61125 Y50 -5.39417 0.00000 0.00000 0.00373 0.00292 -5.39125 Z50 -6.33274 0.00000 0.00000 0.01405 0.01502 -6.31772 X51 8.03688 0.00000 0.00000 0.00228 0.00248 8.03937 Y51 -7.74023 0.00000 0.00000 -0.00693 -0.00732 -7.74755 Z51 -3.09356 0.00000 0.00000 0.01429 0.01560 -3.07795 X52 -1.58493 0.00000 0.00000 -0.00333 -0.00332 -1.58824 Y52 -5.10429 0.00000 0.00000 -0.00111 -0.00093 -5.10522 Z52 2.81650 0.00001 0.00000 0.00203 0.00277 2.81927 X53 -5.00773 0.00002 0.00000 -0.00102 -0.00100 -5.00872 Y53 -3.27832 0.00000 0.00000 -0.00019 -0.00020 -3.27853 Z53 1.51155 0.00001 0.00000 -0.00168 -0.00125 1.51031 X54 -5.96221 0.00000 0.00000 -0.00407 -0.00412 -5.96633 Y54 -2.59646 0.00000 0.00000 -0.00445 -0.00419 -2.60065 Z54 3.88076 0.00000 0.00000 -0.00160 -0.00128 3.87949 X55 -6.64041 -0.00001 0.00000 0.00189 0.00197 -6.63843 Y55 -3.37863 0.00000 0.00000 0.00541 0.00514 -3.37349 Z55 -0.55761 -0.00001 0.00000 -0.00430 -0.00390 -0.56151 X56 -8.48406 0.00001 0.00000 -0.00395 -0.00402 -8.48807 Y56 -1.94252 0.00000 0.00000 -0.00299 -0.00273 -1.94525 Z56 4.15013 0.00001 0.00000 -0.00399 -0.00382 4.14631 X57 -4.70317 0.00001 0.00000 -0.00657 -0.00667 -4.70983 Y57 -2.54574 0.00000 0.00000 -0.00912 -0.00865 -2.55439 Z57 5.49675 0.00001 0.00000 0.00054 0.00089 5.49763 X58 -9.17337 0.00000 0.00000 0.00211 0.00218 -9.17120 Y58 -2.75610 0.00000 0.00000 0.00711 0.00684 -2.74926 Z58 -0.27749 0.00000 0.00000 -0.00687 -0.00662 -0.28411 X59 -5.94182 0.00000 0.00000 0.00406 0.00420 -5.93762 Y59 -4.01325 0.00000 0.00000 0.00822 0.00773 -4.00551 Z59 -2.37545 0.00000 0.00000 -0.00442 -0.00394 -2.37938 X60 -10.09381 -0.00001 0.00000 -0.00084 -0.00084 -10.09465 Y60 -2.01863 0.00000 0.00000 0.00284 0.00284 -2.01579 Z60 2.06877 -0.00001 0.00000 -0.00665 -0.00651 2.06225 X61 -9.20276 0.00000 0.00000 -0.00633 -0.00645 -9.20921 Y61 -1.38478 0.00000 0.00000 -0.00645 -0.00598 -1.39076 Z61 5.98463 0.00001 0.00000 -0.00385 -0.00376 5.98086 X62 -10.42794 -0.00001 0.00000 0.00445 0.00457 -10.42337 Y62 -2.85125 0.00000 0.00000 0.01162 0.01114 -2.84011 Z62 -1.89282 -0.00001 0.00000 -0.00898 -0.00876 -1.90157 X63 -12.06952 0.00000 0.00000 -0.00077 -0.00078 -12.07031 Y63 -1.52410 0.00000 0.00000 0.00402 0.00401 -1.52009 Z63 2.28487 0.00000 0.00000 -0.00860 -0.00857 2.27630 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.017910 0.001800 NO RMS Displacement 0.005975 0.001200 NO Predicted change in Energy=-4.972049D-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 -1.886128 -1.855730 -0.769370 2 8 0 -2.832957 -1.674421 0.273662 3 6 0 -0.523436 -1.721146 -0.085870 4 8 0 -0.834228 -1.321842 1.221320 5 6 0 1.714547 -0.610876 0.149091 6 8 0 2.789644 -0.012052 -0.532949 7 6 0 2.271026 -1.985585 0.533716 8 8 0 3.115185 -2.265715 -0.570146 9 6 0 1.236760 -3.074399 0.747193 10 8 0 0.115764 -2.986167 -0.119612 11 6 0 -2.127327 -3.251109 1.977021 12 6 0 -2.782509 -0.884493 2.533876 13 6 0 -2.154377 -1.798841 1.508254 14 6 0 3.709111 -1.033326 -0.948800 15 6 0 5.025040 -0.814843 -0.213401 16 6 0 3.863832 -1.012973 -2.454882 17 1 0 -2.036579 -1.079927 -1.517986 18 1 0 -1.973375 -2.845428 -1.224031 19 1 0 1.473086 -0.023293 1.033611 20 1 0 2.868696 -1.899868 1.450640 21 1 0 1.689124 -4.048298 0.562585 22 1 0 0.900913 -3.035752 1.787651 23 1 0 -1.525134 -3.339916 2.883879 24 1 0 -1.704054 -3.898803 1.209683 25 1 0 -3.145305 -3.577101 2.199489 26 1 0 -2.247118 -0.962629 3.481217 27 1 0 -3.822414 -1.171913 2.695261 28 1 0 -2.752265 0.144677 2.184249 29 1 0 5.420169 0.175487 -0.448994 30 1 0 5.755937 -1.567144 -0.517259 31 1 0 4.877017 -0.877944 0.866652 32 1 0 4.303239 -0.063826 -2.768796 33 1 0 2.879687 -1.126561 -2.907089 34 1 0 4.521171 -1.824359 -2.775232 35 8 0 0.647562 -0.988153 -2.024396 36 6 0 -1.243559 2.109948 -0.685611 37 6 0 -0.464051 1.911736 0.429718 38 6 0 0.467251 -0.748855 -0.743766 39 8 0 -0.081867 0.529438 -1.172661 40 1 0 -0.877085 1.293697 1.222669 41 6 0 0.820434 2.540828 0.712765 42 6 0 1.556417 3.242124 -0.250347 43 6 0 1.344471 2.413827 2.004223 44 6 0 2.779433 3.803073 0.076111 45 1 0 1.186019 3.333025 -1.263916 46 6 0 2.570751 2.977030 2.329862 47 1 0 0.783405 1.867976 2.755690 48 6 0 3.290973 3.671793 1.365589 49 1 0 3.343287 4.338564 -0.678543 50 1 0 2.964148 2.870579 3.333750 51 1 0 4.250728 4.109311 1.614678 52 1 0 -0.840190 2.694676 -1.504814 53 6 0 -2.650812 1.731071 -0.809431 54 6 0 -3.156073 1.366093 -2.061939 55 6 0 -3.514461 1.786531 0.285695 56 6 0 -4.490293 1.018307 -2.202929 57 1 0 -2.490196 1.337547 -2.917347 58 6 0 -4.854507 1.455204 0.139022 59 1 0 -3.144757 2.125779 1.246435 60 6 0 -5.341703 1.060873 -1.101247 61 1 0 -4.870749 0.720035 -3.172708 62 1 0 -5.518099 1.507347 0.993955 63 1 0 -6.386995 0.797790 -1.214399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1878021 0.1207663 0.0954120 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 3838.2028365404 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 = 3838.1384361199 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 -0.000540 -0.000045 0.000296 Ang= -0.07 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= 45630000. Iteration 1 A*A^-1 deviation from unit magnitude is 1.87D-14 for 650. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3694 3574. Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 650. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3857 2254. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15242982 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000002128 0.000003275 0.000003120 2 8 -0.000002570 -0.000002491 -0.000005752 3 6 0.000003362 0.000002294 0.000007194 4 8 -0.000002015 0.000003082 0.000000117 5 6 0.000007674 -0.000004372 0.000007374 6 8 -0.000006694 -0.000006800 -0.000002217 7 6 0.000006977 -0.000003431 0.000003550 8 8 0.000000261 -0.000003662 -0.000005642 9 6 0.000004760 -0.000004730 0.000000947 10 8 0.000003683 -0.000002805 0.000000290 11 6 0.000003009 -0.000005844 -0.000005101 12 6 0.000107578 0.000141747 0.000136012 13 6 -0.000000728 -0.000006435 -0.000009353 14 6 -0.000001154 -0.000002640 -0.000002762 15 6 -0.000006765 -0.000003403 -0.000002092 16 6 -0.000004837 -0.000003202 -0.000005089 17 1 -0.000000148 0.000004050 -0.000000456 18 1 0.000001693 -0.000003178 0.000000527 19 1 -0.000000279 -0.000001024 0.000003960 20 1 -0.000004148 -0.000001308 0.000007963 21 1 0.000001553 -0.000000862 -0.000000360 22 1 0.000002026 -0.000002241 0.000002763 23 1 -0.000001592 -0.000002359 0.000004135 24 1 0.000001769 -0.000000023 -0.000002474 25 1 0.000001900 0.000001741 -0.000000601 26 1 0.000124080 0.000047744 -0.000196392 27 1 -0.000257446 0.000077527 -0.000015850 28 1 0.000030123 -0.000247429 0.000104012 29 1 -0.000003362 0.000001895 -0.000000277 30 1 -0.000003020 -0.000003055 -0.000000588 31 1 0.000001077 -0.000003269 0.000012417 32 1 -0.000003183 0.000003831 -0.000002051 33 1 0.000000535 -0.000000673 -0.000001295 34 1 -0.000001276 -0.000000979 0.000000049 35 8 -0.000003459 -0.000015549 -0.000024690 36 6 -0.000024166 -0.000024097 -0.000000216 37 6 0.000006099 0.000022243 0.000012275 38 6 0.000002315 -0.000014947 0.000020266 39 8 0.000017508 0.000029841 -0.000009500 40 1 0.000001546 -0.000016077 0.000009106 41 6 0.000018184 -0.000016484 0.000009944 42 6 -0.000019312 0.000027970 -0.000029135 43 6 -0.000003368 -0.000001170 0.000002043 44 6 -0.000000575 0.000002004 -0.000006528 45 1 -0.000002540 0.000006421 -0.000008063 46 6 0.000015904 -0.000016508 0.000019554 47 1 0.000013945 -0.000016477 0.000020401 48 6 -0.000020358 0.000015045 -0.000022788 49 1 -0.000016066 0.000017385 -0.000024230 50 1 -0.000000564 -0.000005057 0.000006692 51 1 -0.000006509 0.000003475 -0.000006222 52 1 0.000003825 0.000014745 -0.000005460 53 6 0.000014406 -0.000000056 0.000007491 54 6 0.000002957 -0.000001720 -0.000003034 55 6 -0.000002329 0.000004036 -0.000008848 56 6 0.000005756 0.000003712 0.000005933 57 1 0.000001701 0.000000574 -0.000001661 58 6 0.000001329 0.000005073 0.000003817 59 1 -0.000004206 0.000001332 0.000006674 60 6 -0.000003173 0.000002725 -0.000004545 61 1 0.000002758 0.000000861 -0.000000650 62 1 -0.000007549 -0.000000498 -0.000004932 63 1 0.000000969 0.000000227 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257446 RMS 0.000037538 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11847 -0.00004 0.00018 0.00029 0.00037 Eigenvalues --- 0.00053 0.00063 0.00077 0.00088 0.00107 Eigenvalues --- 0.00117 0.00157 0.00179 0.00185 0.00244 Eigenvalues --- 0.00263 0.00270 0.00359 0.00398 0.00408 Eigenvalues --- 0.00564 0.00660 0.00804 0.00856 0.00866 Eigenvalues --- 0.01133 0.01243 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01709 0.01889 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03498 0.03853 0.04007 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06745 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08180 Eigenvalues --- 0.08594 0.08936 0.09182 0.09494 0.09621 Eigenvalues --- 0.09664 0.09910 0.10293 0.10320 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12460 0.12912 0.13011 Eigenvalues --- 0.13212 0.13810 0.14501 0.14792 0.15604 Eigenvalues --- 0.16138 0.17577 0.17647 0.18340 0.18466 Eigenvalues --- 0.18611 0.19761 0.20021 0.20479 0.20486 Eigenvalues --- 0.20580 0.21216 0.21968 0.22296 0.22567 Eigenvalues --- 0.23328 0.23623 0.24569 0.24900 0.25472 Eigenvalues --- 0.26249 0.26854 0.30109 0.30486 0.33143 Eigenvalues --- 0.34200 0.35999 0.37759 0.37831 0.40814 Eigenvalues --- 0.42783 0.43209 0.44176 0.44433 0.45946 Eigenvalues --- 0.48752 0.50553 0.53390 0.55316 0.56837 Eigenvalues --- 0.56937 0.58062 0.59978 0.61695 0.63111 Eigenvalues --- 0.64002 0.67061 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74695 0.75895 0.76579 0.78198 Eigenvalues --- 0.78736 0.79383 0.79484 0.80256 0.81104 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85212 Eigenvalues --- 0.85630 0.85871 0.86851 0.87961 0.88595 Eigenvalues --- 0.89640 0.90110 0.90861 0.93466 0.94751 Eigenvalues --- 0.97904 1.01861 1.02248 1.02901 1.10854 Eigenvalues --- 1.11015 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60943 0.51660 0.28132 -0.27352 -0.21410 Y36 Y37 X37 Z36 X35 1 -0.20247 -0.18708 -0.14952 -0.14939 -0.12247 RFO step: Lambda0=2.958896322D-09 Lambda=-3.70784505D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 TrRot= 0.000426 -0.000525 0.000140 -1.098453 -0.000376 1.098475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56500 0.00000 0.00000 -0.00089 -0.00079 -3.56580 Y1 3.50013 0.00000 0.00000 -0.00843 -0.00854 3.49159 Z1 1.46952 0.00000 0.00000 0.01385 0.01221 1.48174 X2 -5.35197 0.00000 0.00000 -0.00424 -0.00380 -5.35576 Y2 3.16683 0.00000 0.00000 -0.01590 -0.01670 3.15013 Z2 -0.50519 -0.00001 0.00000 0.01822 0.01640 -0.48880 X3 -0.98839 0.00000 0.00000 -0.00274 -0.00242 -0.99080 Y3 3.25267 0.00000 0.00000 0.00174 0.00126 3.25393 Z3 0.17956 0.00001 0.00000 0.00711 0.00600 0.18555 X4 -1.57277 0.00000 0.00000 -0.00682 -0.00606 -1.57882 Y4 2.51012 0.00000 0.00000 0.01287 0.01154 2.52166 Z4 -2.29501 0.00000 0.00000 0.00460 0.00363 -2.29138 X5 3.24172 0.00001 0.00000 -0.00514 -0.00469 3.23703 Y5 1.15763 0.00000 0.00000 0.00435 0.00379 1.16142 Z5 -0.27000 0.00001 0.00000 -0.01632 -0.01602 -0.28602 X6 5.27215 -0.00001 0.00000 -0.00064 -0.00039 5.27176 Y6 0.02011 -0.00001 0.00000 -0.00111 -0.00119 0.01892 Z6 1.01558 0.00000 0.00000 -0.02860 -0.02757 0.98801 X7 4.29359 0.00001 0.00000 -0.00831 -0.00779 4.28579 Y7 3.75920 0.00000 0.00000 0.00771 0.00694 3.76614 Z7 -0.98288 0.00000 0.00000 -0.01002 -0.01041 -0.99329 X8 5.88636 0.00000 0.00000 0.00199 0.00214 5.88850 Y8 4.27864 0.00000 0.00000 -0.00186 -0.00190 4.27674 Z8 1.10748 -0.00001 0.00000 -0.01547 -0.01576 1.09173 X9 2.33914 0.00000 0.00000 -0.00971 -0.00917 2.32996 Y9 5.81832 0.00000 0.00000 0.01050 0.00957 5.82789 Z9 -1.37838 0.00000 0.00000 0.00873 0.00732 -1.37106 X10 0.21896 0.00000 0.00000 -0.00446 -0.00420 0.21476 Y10 5.64311 0.00000 0.00000 0.00220 0.00177 5.64489 Z10 0.25642 0.00000 0.00000 0.01499 0.01328 0.26970 X11 -4.01552 0.00000 0.00000 -0.02391 -0.02299 -4.03851 Y11 6.16238 -0.00001 0.00000 0.01532 0.01348 6.17586 Z11 -3.70790 -0.00001 0.00000 0.03878 0.03616 -3.67174 X12 -5.25152 0.00011 0.00000 -0.00952 -0.00831 -5.25983 Y12 1.69510 0.00014 0.00000 0.01997 0.01773 1.71283 Z12 -4.78355 0.00014 0.00000 0.00565 0.00431 -4.77924 X13 -4.06706 0.00000 0.00000 -0.01144 -0.01060 -4.07766 Y13 3.41367 -0.00001 0.00000 0.00800 0.00644 3.42011 Z13 -2.83561 -0.00001 0.00000 0.01704 0.01533 -2.82027 X14 7.00840 0.00000 0.00000 0.00497 0.00505 7.01345 Y14 1.94650 0.00000 0.00000 -0.00521 -0.00499 1.94152 Z14 1.81285 0.00000 0.00000 -0.03135 -0.03066 1.78219 X15 9.49679 -0.00001 0.00000 -0.00336 -0.00303 9.49376 Y15 1.54096 0.00000 0.00000 -0.00102 -0.00122 1.53974 Z15 0.42393 0.00000 0.00000 -0.04756 -0.04631 0.37762 X16 7.29759 0.00000 0.00000 0.02133 0.02093 7.31852 Y16 1.89412 0.00000 0.00000 -0.01699 -0.01581 1.87831 Z16 4.65903 -0.00001 0.00000 -0.03322 -0.03246 4.62657 X17 -3.85060 0.00000 0.00000 0.00786 0.00775 -3.84285 Y17 2.02708 0.00000 0.00000 -0.00946 -0.00910 2.01798 Z17 2.87666 0.00000 0.00000 0.01446 0.01327 2.88993 X18 -3.73123 0.00000 0.00000 -0.00564 -0.00573 -3.73696 Y18 5.36611 0.00000 0.00000 -0.00899 -0.00881 5.35730 Z18 2.33770 0.00000 0.00000 0.01436 0.01207 2.34977 X19 2.78753 0.00000 0.00000 -0.01264 -0.01188 2.77566 Y19 0.05539 0.00000 0.00000 0.01083 0.00971 0.06510 Z19 -1.94745 0.00000 0.00000 -0.01869 -0.01810 -1.96555 X20 5.42500 0.00000 0.00000 -0.01679 -0.01598 5.40903 Y20 3.60596 0.00000 0.00000 0.01540 0.01407 3.62004 Z20 -2.71512 0.00001 0.00000 -0.01621 -0.01636 -2.73148 X21 3.19320 0.00000 0.00000 -0.00775 -0.00732 3.18589 Y21 7.65716 0.00000 0.00000 0.00815 0.00736 7.66452 Z21 -1.01953 0.00000 0.00000 0.01620 0.01432 -1.00521 X22 1.70670 0.00000 0.00000 -0.01665 -0.01578 1.69093 Y22 5.75482 0.00000 0.00000 0.02175 0.02015 5.77497 Z22 -3.34561 0.00000 0.00000 0.01061 0.00911 -3.33650 X23 -2.87565 0.00000 0.00000 -0.02422 -0.02301 -2.89866 Y23 6.33885 0.00000 0.00000 0.03392 0.03154 6.37039 Z23 -5.41948 0.00000 0.00000 0.04047 0.03799 -5.38150 X24 -3.21754 0.00000 0.00000 -0.02968 -0.02904 -3.24657 Y24 7.37937 0.00000 0.00000 0.00809 0.00676 7.38613 Z24 -2.25094 0.00000 0.00000 0.04797 0.04509 -2.20586 X25 -5.93888 0.00000 0.00000 -0.02668 -0.02570 -5.96458 Y25 6.78009 0.00000 0.00000 0.00965 0.00763 6.78771 Z25 -4.12743 0.00000 0.00000 0.04296 0.03981 -4.08762 X26 -4.23780 0.00012 0.00000 -0.03685 -0.03534 -4.27314 Y26 1.85175 0.00005 0.00000 0.06662 0.06380 1.91556 Z26 -6.57188 -0.00020 0.00000 -0.00756 -0.00879 -6.58067 X27 -7.21643 -0.00026 0.00000 -0.02448 -0.02324 -7.23967 Y27 2.23934 0.00008 0.00000 -0.00689 -0.00926 2.23008 Z27 -5.08806 -0.00002 0.00000 0.04346 0.04161 -5.04645 X28 -5.19471 0.00003 0.00000 0.03322 0.03436 -5.16035 Y28 -0.25296 -0.00025 0.00000 0.00876 0.00673 -0.24623 Z28 -4.13235 0.00010 0.00000 -0.02669 -0.02735 -4.15970 X29 10.24336 0.00000 0.00000 -0.00175 -0.00146 10.24191 Y29 -0.33250 0.00000 0.00000 -0.00309 -0.00313 -0.33564 Z29 0.86078 0.00000 0.00000 -0.05916 -0.05716 0.80362 X30 10.87704 0.00000 0.00000 0.00080 0.00100 10.87805 Y30 2.96005 0.00000 0.00000 -0.00388 -0.00385 2.95619 Z30 1.00667 0.00000 0.00000 -0.05041 -0.04940 0.95726 X31 9.21934 0.00000 0.00000 -0.01542 -0.01475 9.20459 Y31 1.67018 0.00000 0.00000 0.00678 0.00589 1.67607 Z31 -1.61678 0.00001 0.00000 -0.04544 -0.04429 -1.66107 X32 8.12766 0.00000 0.00000 0.02466 0.02420 8.15185 Y32 0.09776 0.00000 0.00000 -0.01943 -0.01804 0.07973 Z32 5.24436 0.00000 0.00000 -0.04552 -0.04401 5.20035 X33 5.43682 0.00000 0.00000 0.02625 0.02569 5.46251 Y33 2.10419 0.00000 0.00000 -0.02056 -0.01913 2.08506 Z33 5.51253 0.00000 0.00000 -0.02161 -0.02124 5.49130 X34 8.53878 0.00000 0.00000 0.02487 0.02432 8.56311 Y34 3.42467 0.00000 0.00000 -0.01959 -0.01818 3.40649 Z34 5.27333 0.00000 0.00000 -0.03392 -0.03345 5.23987 X35 1.22065 0.00000 0.00000 0.01338 0.01311 1.23376 Y35 1.84998 -0.00002 0.00000 -0.00672 -0.00593 1.84405 Z35 3.83848 -0.00002 0.00000 -0.00579 -0.00606 3.83242 X36 -2.34899 -0.00002 0.00000 -0.00463 -0.00434 -2.35333 Y36 -3.99280 -0.00002 0.00000 -0.00458 -0.00473 -3.99753 Z36 1.27579 0.00000 0.00000 -0.00154 -0.00046 1.27533 X37 -0.87365 0.00001 0.00000 0.00823 0.00887 -0.86477 Y37 -3.60759 0.00002 0.00000 -0.00319 -0.00401 -3.61160 Z37 -0.82835 0.00001 0.00000 0.00769 0.00889 -0.81946 X38 0.88272 0.00000 0.00000 0.00258 0.00274 0.88546 Y38 1.40960 -0.00001 0.00000 -0.00104 -0.00107 1.40853 Z38 1.41586 0.00002 0.00000 -0.00555 -0.00573 1.41014 X39 -0.15537 0.00002 0.00000 0.00789 0.00796 -0.14741 Y39 -1.01019 0.00003 0.00000 -0.00189 -0.00168 -1.01187 Z39 2.21332 -0.00001 0.00000 -0.00473 -0.00427 2.20904 X40 -1.65272 0.00000 0.00000 0.01624 0.01712 -1.63561 Y40 -2.43248 -0.00002 0.00000 -0.00535 -0.00668 -2.43916 Z40 -2.32193 0.00001 0.00000 0.00174 0.00242 -2.31951 X41 1.55453 0.00002 0.00000 0.01039 0.01115 1.56568 Y41 -4.79327 -0.00002 0.00000 -0.00656 -0.00750 -4.80077 Z41 -1.36633 0.00001 0.00000 0.02133 0.02334 -1.34299 X42 2.94356 -0.00002 0.00000 0.00121 0.00169 2.94525 Y42 -6.12717 0.00003 0.00000 -0.00114 -0.00144 -6.12861 Z42 0.44872 -0.00003 0.00000 0.03181 0.03451 0.48322 X43 2.54750 0.00000 0.00000 0.02196 0.02313 2.57063 Y43 -4.54108 0.00000 0.00000 -0.01494 -0.01667 -4.55776 Z43 -3.80451 0.00000 0.00000 0.02544 0.02755 -3.77697 X44 5.25564 0.00000 0.00000 0.00368 0.00428 5.25992 Y44 -7.18370 0.00000 0.00000 -0.00424 -0.00469 -7.18839 Z44 -0.17080 -0.00001 0.00000 0.04621 0.04965 -0.12115 X45 2.24150 0.00000 0.00000 -0.00779 -0.00764 2.23385 Y45 -6.30850 0.00001 0.00000 0.00578 0.00610 -6.30240 Z45 2.36243 -0.00001 0.00000 0.02918 0.03181 2.39424 X46 4.86575 0.00002 0.00000 0.02474 0.02603 4.89178 Y46 -5.60188 -0.00002 0.00000 -0.01756 -0.01944 -5.62132 Z46 -4.42249 0.00002 0.00000 0.03983 0.04269 -4.37981 X47 1.48862 0.00001 0.00000 0.02914 0.03054 1.51916 Y47 -3.50283 -0.00002 0.00000 -0.01956 -0.02179 -3.52462 Z47 -5.22069 0.00002 0.00000 0.01689 0.01847 -5.20222 X48 6.22500 -0.00002 0.00000 0.01564 0.01665 6.24164 Y48 -6.92345 0.00002 0.00000 -0.01227 -0.01351 -6.93696 Z48 -2.60523 -0.00002 0.00000 0.05015 0.05368 -2.55155 X49 6.31978 -0.00002 0.00000 -0.00367 -0.00330 6.31648 Y49 -8.20241 0.00002 0.00000 -0.00002 0.00003 -8.20237 Z49 1.25150 -0.00002 0.00000 0.05456 0.05852 1.31002 X50 5.61125 0.00000 0.00000 0.03390 0.03551 5.64676 Y50 -5.39125 -0.00001 0.00000 -0.02377 -0.02628 -5.41752 Z50 -6.31772 0.00001 0.00000 0.04274 0.04566 -6.27206 X51 8.03937 -0.00001 0.00000 0.01763 0.01873 8.05810 Y51 -7.74755 0.00000 0.00000 -0.01432 -0.01568 -7.76323 Z51 -3.07795 -0.00001 0.00000 0.06132 0.06544 -3.01252 X52 -1.58824 0.00000 0.00000 -0.01112 -0.01107 -1.59931 Y52 -5.10522 0.00001 0.00000 -0.00105 -0.00066 -5.10588 Z52 2.81927 -0.00001 0.00000 0.00425 0.00583 2.82510 X53 -5.00872 0.00001 0.00000 -0.00384 -0.00360 -5.01232 Y53 -3.27853 0.00000 0.00000 -0.00157 -0.00171 -3.28023 Z53 1.51031 0.00001 0.00000 -0.01285 -0.01247 1.49784 X54 -5.96633 0.00000 0.00000 -0.01590 -0.01608 -5.98241 Y54 -2.60065 0.00000 0.00000 -0.01484 -0.01420 -2.61485 Z54 3.87949 0.00000 0.00000 -0.01368 -0.01368 3.86580 X55 -6.63843 0.00000 0.00000 0.00759 0.00819 -6.63025 Y55 -3.37349 0.00000 0.00000 0.01624 0.01538 -3.35811 Z55 -0.56151 -0.00001 0.00000 -0.02288 -0.02275 -0.58425 X56 -8.48807 0.00001 0.00000 -0.01582 -0.01606 -8.50413 Y56 -1.94525 0.00000 0.00000 -0.01038 -0.00971 -1.95496 Z56 4.14631 0.00001 0.00000 -0.02375 -0.02441 4.12190 X57 -4.70983 0.00000 0.00000 -0.02538 -0.02584 -4.73567 Y57 -2.55439 0.00000 0.00000 -0.02960 -0.02839 -2.58278 Z57 5.49763 0.00000 0.00000 -0.00572 -0.00552 5.49211 X58 -9.17120 0.00000 0.00000 0.00803 0.00857 -9.16262 Y58 -2.74926 0.00001 0.00000 0.02159 0.02076 -2.72850 Z58 -0.28411 0.00000 0.00000 -0.03356 -0.03407 -0.31818 X59 -5.93762 0.00000 0.00000 0.01599 0.01692 -5.92071 Y59 -4.00551 0.00000 0.00000 0.02515 0.02369 -3.98182 Z59 -2.37938 0.00001 0.00000 -0.02265 -0.02219 -2.40157 X60 -10.09465 0.00000 0.00000 -0.00381 -0.00368 -10.09833 Y60 -2.01579 0.00000 0.00000 0.00791 0.00785 -2.00795 Z60 2.06225 0.00000 0.00000 -0.03381 -0.03472 2.02753 X61 -9.20921 0.00000 0.00000 -0.02514 -0.02570 -9.23490 Y61 -1.39076 0.00000 0.00000 -0.02124 -0.01997 -1.41073 Z61 5.98086 0.00000 0.00000 -0.02407 -0.02503 5.95583 X62 -10.42337 -0.00001 0.00000 0.01706 0.01788 -10.40548 Y62 -2.84011 0.00000 0.00000 0.03559 0.03420 -2.80591 Z62 -1.90157 0.00000 0.00000 -0.04150 -0.04220 -1.94377 X63 -12.07031 0.00000 0.00000 -0.00385 -0.00378 -12.07408 Y63 -1.52009 0.00000 0.00000 0.01144 0.01141 -1.50869 Z63 2.27630 0.00000 0.00000 -0.04204 -0.04346 2.23284 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.065437 0.001800 NO RMS Displacement 0.021783 0.001200 NO Predicted change in Energy=-2.793232D-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 -1.892939 -1.842107 -0.784027 2 8 0 -2.841193 -1.657400 0.257080 3 6 0 -0.530990 -1.720138 -0.096087 4 8 0 -0.842957 -1.330448 1.213808 5 6 0 1.709470 -0.619863 0.155980 6 8 0 2.789212 -0.019379 -0.517055 7 6 0 2.259389 -1.999674 0.532364 8 8 0 3.108355 -2.273617 -0.569399 9 6 0 1.220561 -3.087165 0.731626 10 8 0 0.102930 -2.987481 -0.138476 11 6 0 -2.151977 -3.259277 1.943954 12 6 0 -2.791529 -0.894931 2.526874 13 6 0 -2.167258 -1.801342 1.492033 14 6 0 3.708230 -1.040136 -0.934950 15 6 0 5.020269 -0.831112 -0.189812 16 6 0 3.872136 -1.008573 -2.439908 17 1 0 -2.035849 -1.062510 -1.530143 18 1 0 -1.985997 -2.829514 -1.242626 19 1 0 1.465806 -0.038122 1.043841 20 1 0 2.852580 -1.923453 1.453039 21 1 0 1.670647 -4.060705 0.539612 22 1 0 0.880859 -3.057123 1.771134 23 1 0 -1.550553 -3.363350 2.849760 24 1 0 -1.733762 -3.901779 1.169481 25 1 0 -3.172593 -3.579550 2.162717 26 1 0 -2.271241 -1.003038 3.481068 27 1 0 -3.840314 -1.165122 2.666874 28 1 0 -2.735007 0.141286 2.198180 29 1 0 5.419739 0.159804 -0.415512 30 1 0 5.750847 -1.583312 -0.494720 31 1 0 4.865318 -0.901780 0.888837 32 1 0 4.316678 -0.058514 -2.743699 33 1 0 2.890349 -1.115209 -2.898945 34 1 0 4.528627 -1.819676 -2.762688 35 8 0 0.651642 -0.979626 -2.024741 36 6 0 -1.238655 2.118963 -0.677359 37 6 0 -0.453352 1.913187 0.432578 38 6 0 0.466065 -0.747404 -0.743425 39 8 0 -0.075685 0.534796 -1.168198 40 1 0 -0.864514 1.294803 1.226286 41 6 0 0.834384 2.538546 0.711077 42 6 0 1.568216 3.237966 -0.254796 43 6 0 1.363739 2.409393 2.000030 44 6 0 2.794392 3.795094 0.066445 45 1 0 1.193647 3.330234 -1.266737 46 6 0 2.593357 2.968511 2.320466 47 1 0 0.804373 1.865167 2.753856 48 6 0 3.311444 3.661525 1.353492 49 1 0 3.356426 4.329170 -0.690497 50 1 0 2.990951 2.860277 3.322528 51 1 0 4.273702 4.095870 1.598543 52 1 0 -0.836458 2.703437 -1.497360 53 6 0 -2.646767 1.743841 -0.796975 54 6 0 -3.159288 1.392267 -2.050537 55 6 0 -3.504529 1.788824 0.303434 56 6 0 -4.494638 1.047274 -2.187842 57 1 0 -2.498252 1.372381 -2.910087 58 6 0 -4.845455 1.459865 0.160829 59 1 0 -3.129499 2.118527 1.265409 60 6 0 -5.339896 1.079049 -1.080906 61 1 0 -4.880753 0.759655 -3.158665 62 1 0 -5.504362 1.503741 1.019978 63 1 0 -6.386097 0.818145 -1.190955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1881912 0.1208414 0.0952421 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 3838.5765374616 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 = 3838.5120991357 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= 0.999997 -0.001712 0.000088 0.001745 Ang= -0.28 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 9.55D-15 for 3873. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3843 425. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3873. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3869 415. Error on total polarization charges = 0.01492 SCF Done: E(RwB97XD) = -1535.15242387 A.U. after 11 cycles NFock= 11 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 0.000003681 -0.000017634 -0.000003926 2 8 0.000053391 0.000022757 -0.000055631 3 6 -0.000007731 -0.000008241 -0.000010948 4 8 -0.000033845 0.000034814 0.000029141 5 6 0.000002284 -0.000002263 -0.000001333 6 8 -0.000010649 0.000011828 0.000004529 7 6 0.000008996 0.000002082 0.000005724 8 8 0.000006033 -0.000026116 -0.000015426 9 6 0.000011775 -0.000010256 -0.000004774 10 8 0.000021367 -0.000002365 -0.000010519 11 6 0.000023124 -0.000026441 0.000004889 12 6 -0.000137894 -0.000299712 -0.000299546 13 6 0.000025928 0.000012560 0.000016902 14 6 0.000000308 0.000002061 0.000002497 15 6 -0.000013514 0.000001443 -0.000004569 16 6 -0.000013792 -0.000003517 -0.000020435 17 1 0.000001316 0.000012612 -0.000011650 18 1 0.000001075 -0.000002122 -0.000001568 19 1 0.000003595 0.000005590 0.000012528 20 1 -0.000011574 0.000006415 0.000024051 21 1 -0.000001090 -0.000012965 -0.000003382 22 1 0.000010546 -0.000001476 0.000028357 23 1 -0.000025958 -0.000007029 0.000042595 24 1 -0.000010412 -0.000014749 -0.000012403 25 1 0.000005303 -0.000007734 -0.000000740 26 1 -0.000290508 -0.000097179 0.000500232 27 1 0.000476893 -0.000156513 0.000005593 28 1 -0.000088079 0.000559843 -0.000202640 29 1 -0.000009758 0.000015176 0.000000673 30 1 -0.000006703 -0.000007086 -0.000001036 31 1 0.000007201 -0.000001802 0.000038124 32 1 -0.000009285 0.000008047 -0.000003398 33 1 -0.000003713 -0.000002663 -0.000005830 34 1 -0.000002147 0.000000044 -0.000002784 35 8 0.000027515 0.000030838 0.000021691 36 6 -0.000048633 -0.000053263 -0.000061002 37 6 -0.000017760 0.000046297 0.000054083 38 6 -0.000008709 -0.000053446 -0.000009147 39 8 0.000025117 0.000060815 -0.000035731 40 1 0.000001843 -0.000016456 0.000007453 41 6 0.000025817 -0.000006432 -0.000040229 42 6 0.000020720 -0.000025718 0.000006523 43 6 0.000002871 -0.000004708 0.000022496 44 6 -0.000008648 0.000008720 -0.000020468 45 1 0.000011304 0.000000861 -0.000020110 46 6 -0.000029114 0.000010623 -0.000011369 47 1 -0.000010147 0.000010932 -0.000010722 48 6 0.000001537 -0.000012740 0.000021550 49 1 0.000004928 -0.000004901 0.000003403 50 1 -0.000015129 0.000002785 0.000007111 51 1 -0.000018061 0.000006239 0.000004621 52 1 0.000002925 0.000012043 -0.000007360 53 6 -0.000025764 0.000010975 -0.000024467 54 6 0.000001578 -0.000009284 -0.000014050 55 6 0.000025621 -0.000002632 0.000051562 56 6 -0.000031735 0.000000345 -0.000055827 57 1 -0.000038413 -0.000003521 -0.000059438 58 6 -0.000007918 0.000000279 0.000037637 59 1 -0.000002251 0.000013137 0.000030219 60 6 0.000057975 -0.000003755 0.000031152 61 1 0.000006745 -0.000010701 -0.000041074 62 1 0.000038267 0.000007927 0.000061097 63 1 0.000021358 -0.000002668 0.000007100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559843 RMS 0.000081075 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11847 0.00002 0.00018 0.00029 0.00037 Eigenvalues --- 0.00053 0.00063 0.00077 0.00088 0.00107 Eigenvalues --- 0.00117 0.00158 0.00180 0.00186 0.00244 Eigenvalues --- 0.00264 0.00270 0.00359 0.00398 0.00408 Eigenvalues --- 0.00564 0.00661 0.00804 0.00856 0.00866 Eigenvalues --- 0.01133 0.01243 0.01450 0.01474 0.01493 Eigenvalues --- 0.01554 0.01709 0.01889 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03498 0.03853 0.04007 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06745 0.07009 Eigenvalues --- 0.07223 0.07368 0.07492 0.07521 0.08180 Eigenvalues --- 0.08594 0.08936 0.09183 0.09494 0.09621 Eigenvalues --- 0.09664 0.09910 0.10292 0.10320 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11869 0.12009 0.12459 0.12912 0.13011 Eigenvalues --- 0.13212 0.13810 0.14501 0.14791 0.15604 Eigenvalues --- 0.16138 0.17577 0.17648 0.18340 0.18465 Eigenvalues --- 0.18610 0.19760 0.20021 0.20479 0.20486 Eigenvalues --- 0.20580 0.21216 0.21966 0.22295 0.22567 Eigenvalues --- 0.23328 0.23624 0.24569 0.24899 0.25472 Eigenvalues --- 0.26250 0.26855 0.30109 0.30486 0.33143 Eigenvalues --- 0.34201 0.35999 0.37759 0.37831 0.40817 Eigenvalues --- 0.42783 0.43209 0.44175 0.44433 0.45946 Eigenvalues --- 0.48751 0.50554 0.53390 0.55316 0.56837 Eigenvalues --- 0.56937 0.58063 0.59978 0.61696 0.63111 Eigenvalues --- 0.64002 0.67061 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74694 0.75895 0.76579 0.78197 Eigenvalues --- 0.78736 0.79382 0.79484 0.80256 0.81104 Eigenvalues --- 0.82763 0.83995 0.84122 0.84876 0.85213 Eigenvalues --- 0.85630 0.85876 0.86850 0.87963 0.88596 Eigenvalues --- 0.89639 0.90109 0.90860 0.93465 0.94751 Eigenvalues --- 0.97904 1.01862 1.02247 1.02901 1.10854 Eigenvalues --- 1.11017 1.13692 1.13794 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60944 0.51660 0.28134 -0.27351 -0.21411 Y36 Y37 X37 Z36 X35 1 -0.20247 -0.18708 -0.14951 -0.14937 -0.12244 RFO step: Lambda0=7.128656034D-09 Lambda=-1.18612696D-05. Linear search not attempted -- option 19 set. TrRot= -0.000321 0.000429 -0.000215 -1.103131 0.000339 1.103111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56580 0.00000 0.00000 0.00170 0.00167 -3.56413 Y1 3.49159 -0.00002 0.00000 0.00769 0.00774 3.49933 Z1 1.48174 0.00000 0.00000 -0.01185 -0.01046 1.47128 X2 -5.35576 0.00005 0.00000 0.00404 0.00370 -5.35206 Y2 3.15013 0.00002 0.00000 0.01422 0.01490 3.16503 Z2 -0.48880 -0.00006 0.00000 -0.01513 -0.01357 -0.50236 X3 -0.99080 -0.00001 0.00000 0.00293 0.00270 -0.98811 Y3 3.25393 -0.00001 0.00000 -0.00148 -0.00109 3.25284 Z3 0.18555 -0.00001 0.00000 -0.00669 -0.00577 0.17979 X4 -1.57882 -0.00003 0.00000 0.00568 0.00506 -1.57377 Y4 2.52166 0.00003 0.00000 -0.01104 -0.00988 2.51178 Z4 -2.29138 0.00003 0.00000 -0.00434 -0.00355 -2.29493 X5 3.23703 0.00000 0.00000 0.00497 0.00463 3.24166 Y5 1.16142 0.00000 0.00000 -0.00430 -0.00385 1.15757 Z5 -0.28602 0.00000 0.00000 0.01380 0.01344 -0.27257 X6 5.27176 -0.00001 0.00000 0.00080 0.00063 5.27239 Y6 0.01892 0.00001 0.00000 0.00054 0.00056 0.01948 Z6 0.98801 0.00000 0.00000 0.02489 0.02387 1.01188 X7 4.28579 0.00001 0.00000 0.00795 0.00756 4.29335 Y7 3.76614 0.00000 0.00000 -0.00739 -0.00674 3.75940 Z7 -0.99329 0.00001 0.00000 0.00823 0.00849 -0.98480 X8 5.88850 0.00001 0.00000 -0.00150 -0.00156 5.88694 Y8 4.27674 -0.00003 0.00000 0.00124 0.00122 4.27796 Z8 1.09173 -0.00002 0.00000 0.01319 0.01337 1.10509 X9 2.32996 0.00001 0.00000 0.00928 0.00887 2.33883 Y9 5.82789 -0.00001 0.00000 -0.00991 -0.00911 5.81878 Z9 -1.37106 0.00000 0.00000 -0.00866 -0.00747 -1.37853 X10 0.21476 0.00002 0.00000 0.00484 0.00467 0.21943 Y10 5.64489 0.00000 0.00000 -0.00209 -0.00174 5.64314 Z10 0.26970 -0.00001 0.00000 -0.01390 -0.01244 0.25727 X11 -4.03851 0.00002 0.00000 0.02045 0.01968 -4.01883 Y11 6.17586 -0.00003 0.00000 -0.01299 -0.01136 6.16450 Z11 -3.67174 0.00000 0.00000 -0.03319 -0.03092 -3.70266 X12 -5.25983 -0.00014 0.00000 0.00713 0.00611 -5.25373 Y12 1.71283 -0.00030 0.00000 -0.01675 -0.01477 1.69806 Z12 -4.77924 -0.00030 0.00000 -0.00412 -0.00302 -4.78225 X13 -4.07766 0.00003 0.00000 0.00962 0.00893 -4.06873 Y13 3.42011 0.00001 0.00000 -0.00658 -0.00522 3.41489 Z13 -2.82027 0.00002 0.00000 -0.01439 -0.01295 -2.83322 X14 7.01345 0.00000 0.00000 -0.00462 -0.00463 7.00882 Y14 1.94152 0.00000 0.00000 0.00423 0.00398 1.94549 Z14 1.78219 0.00000 0.00000 0.02805 0.02736 1.80954 X15 9.49376 -0.00001 0.00000 0.00335 0.00313 9.49689 Y15 1.53974 0.00000 0.00000 0.00032 0.00044 1.54018 Z15 0.37762 0.00000 0.00000 0.04374 0.04254 0.42015 X16 7.31852 -0.00001 0.00000 -0.02059 -0.02016 7.29836 Y16 1.87831 0.00000 0.00000 0.01504 0.01391 1.89222 Z16 4.62657 -0.00002 0.00000 0.02981 0.02906 4.65563 X17 -3.84285 0.00000 0.00000 -0.00565 -0.00549 -3.84833 Y17 2.01798 0.00001 0.00000 0.00871 0.00834 2.02633 Z17 2.88993 -0.00001 0.00000 -0.01221 -0.01123 2.87871 X18 -3.73696 0.00000 0.00000 0.00625 0.00639 -3.73057 Y18 5.35730 0.00000 0.00000 0.00822 0.00802 5.36532 Z18 2.34977 0.00000 0.00000 -0.01233 -0.01035 2.33942 X19 2.77566 0.00000 0.00000 0.01168 0.01107 2.78672 Y19 0.06510 0.00001 0.00000 -0.01018 -0.00922 0.05588 Z19 -1.96555 0.00001 0.00000 0.01598 0.01535 -1.95019 X20 5.40903 -0.00001 0.00000 0.01565 0.01499 5.42401 Y20 3.62004 0.00001 0.00000 -0.01429 -0.01314 3.60689 Z20 -2.73148 0.00002 0.00000 0.01389 0.01394 -2.71754 X21 3.18589 0.00000 0.00000 0.00768 0.00735 3.19324 Y21 7.66452 -0.00001 0.00000 -0.00779 -0.00711 7.65741 Z21 -1.00521 0.00000 0.00000 -0.01583 -0.01421 -1.01942 X22 1.69093 0.00001 0.00000 0.01519 0.01447 1.70539 Y22 5.77497 0.00000 0.00000 -0.02034 -0.01893 5.75604 Z22 -3.33650 0.00003 0.00000 -0.01019 -0.00893 -3.34543 X23 -2.89866 -0.00003 0.00000 0.02053 0.01950 -2.87916 Y23 6.37039 -0.00001 0.00000 -0.02918 -0.02706 6.34333 Z23 -5.38150 0.00004 0.00000 -0.03472 -0.03258 -5.41408 X24 -3.24657 -0.00001 0.00000 0.02566 0.02514 -3.22143 Y24 7.38613 -0.00001 0.00000 -0.00677 -0.00560 7.38054 Z24 -2.20586 -0.00001 0.00000 -0.04127 -0.03876 -2.24462 X25 -5.96458 0.00001 0.00000 0.02283 0.02201 -5.94256 Y25 6.78771 -0.00001 0.00000 -0.00799 -0.00620 6.78152 Z25 -4.08762 0.00000 0.00000 -0.03662 -0.03387 -4.12149 X26 -4.27314 -0.00029 0.00000 0.02994 0.02865 -4.24449 Y26 1.91556 -0.00010 0.00000 -0.05674 -0.05424 1.86132 Z26 -6.58067 0.00050 0.00000 0.00684 0.00783 -6.57284 X27 -7.23967 0.00048 0.00000 0.01967 0.01862 -7.22105 Y27 2.23008 -0.00016 0.00000 0.00632 0.00843 2.23851 Z27 -5.04645 0.00001 0.00000 -0.03581 -0.03424 -5.08069 X28 -5.16035 -0.00009 0.00000 -0.02935 -0.03031 -5.19066 Y28 -0.24623 0.00056 0.00000 -0.00717 -0.00539 -0.25161 Z28 -4.15970 -0.00020 0.00000 0.02375 0.02425 -4.13544 X29 10.24191 -0.00001 0.00000 0.00160 0.00141 10.24331 Y29 -0.33564 0.00002 0.00000 0.00218 0.00215 -0.33348 Z29 0.80362 0.00000 0.00000 0.05455 0.05267 0.85629 X30 10.87805 -0.00001 0.00000 -0.00057 -0.00068 10.87737 Y30 2.95619 -0.00001 0.00000 0.00285 0.00276 2.95896 Z30 0.95726 0.00000 0.00000 0.04677 0.04579 1.00305 X31 9.20459 0.00001 0.00000 0.01501 0.01448 9.21907 Y31 1.67607 0.00000 0.00000 -0.00679 -0.00605 1.67002 Z31 -1.66107 0.00004 0.00000 0.04178 0.04066 -1.62041 X32 8.15185 -0.00001 0.00000 -0.02383 -0.02335 8.12850 Y32 0.07973 0.00001 0.00000 0.01730 0.01598 0.09571 Z32 5.20035 0.00000 0.00000 0.04133 0.03990 5.24025 X33 5.46251 0.00000 0.00000 -0.02538 -0.02482 5.43770 Y33 2.08506 0.00000 0.00000 0.01826 0.01692 2.10198 Z33 5.49130 -0.00001 0.00000 0.01850 0.01809 5.50938 X34 8.56311 0.00000 0.00000 -0.02405 -0.02350 8.53961 Y34 3.40649 0.00000 0.00000 0.01745 0.01612 3.42261 Z34 5.23987 0.00000 0.00000 0.03084 0.03036 5.27023 X35 1.23376 0.00003 0.00000 -0.01142 -0.01112 1.22265 Y35 1.84405 0.00003 0.00000 0.00550 0.00474 1.84879 Z35 3.83242 0.00002 0.00000 0.00432 0.00448 3.83690 X36 -2.35333 -0.00005 0.00000 0.00365 0.00345 -2.34988 Y36 -3.99753 -0.00005 0.00000 0.00285 0.00293 -3.99460 Z36 1.27533 -0.00006 0.00000 0.00096 -0.00010 1.27523 X37 -0.86477 -0.00002 0.00000 -0.00713 -0.00765 -0.87243 Y37 -3.61160 0.00005 0.00000 0.00319 0.00389 -3.60771 Z37 -0.81946 0.00005 0.00000 -0.00650 -0.00767 -0.82713 X38 0.88546 -0.00001 0.00000 -0.00188 -0.00195 0.88351 Y38 1.40853 -0.00005 0.00000 0.00065 0.00064 1.40916 Z38 1.41014 -0.00001 0.00000 0.00415 0.00422 1.41436 X39 -0.14741 0.00003 0.00000 -0.00690 -0.00691 -0.15431 Y39 -1.01187 0.00006 0.00000 0.00143 0.00120 -1.01067 Z39 2.20904 -0.00004 0.00000 0.00291 0.00241 2.21145 X40 -1.63561 0.00000 0.00000 -0.01448 -0.01521 -1.65081 Y40 -2.43916 -0.00002 0.00000 0.00470 0.00586 -2.43330 Z40 -2.31951 0.00001 0.00000 -0.00135 -0.00205 -2.32156 X41 1.56568 0.00003 0.00000 -0.00881 -0.00944 1.55624 Y41 -4.80077 -0.00001 0.00000 0.00647 0.00728 -4.79349 Z41 -1.34299 -0.00004 0.00000 -0.01863 -0.02054 -1.36353 X42 2.94525 0.00002 0.00000 0.00131 0.00093 2.94619 Y42 -6.12861 -0.00003 0.00000 0.00557 0.00580 -6.12281 Z42 0.48322 0.00001 0.00000 -0.02681 -0.02933 0.45389 X43 2.57063 0.00000 0.00000 -0.02111 -0.02210 2.54853 Y43 -4.55776 0.00000 0.00000 0.01026 0.01179 -4.54597 Z43 -3.77697 0.00002 0.00000 -0.02340 -0.02538 -3.80235 X44 5.25992 -0.00001 0.00000 -0.00101 -0.00149 5.25843 Y44 -7.18839 0.00001 0.00000 0.00813 0.00850 -7.17989 Z44 -0.12115 -0.00002 0.00000 -0.03968 -0.04287 -0.16402 X45 2.23385 0.00001 0.00000 0.01109 0.01101 2.24486 Y45 -6.30240 0.00000 0.00000 0.00316 0.00283 -6.29957 Z45 2.39424 -0.00002 0.00000 -0.02350 -0.02597 2.36827 X46 4.89178 -0.00003 0.00000 -0.02377 -0.02488 4.86691 Y46 -5.62132 0.00001 0.00000 0.01225 0.01392 -5.60740 Z46 -4.37981 -0.00001 0.00000 -0.03631 -0.03897 -4.41878 X47 1.51916 -0.00001 0.00000 -0.02895 -0.03014 1.48902 Y47 -3.52462 0.00001 0.00000 0.01163 0.01361 -3.51100 Z47 -5.20222 -0.00001 0.00000 -0.01660 -0.01810 -5.22032 X48 6.24164 0.00000 0.00000 -0.01377 -0.01463 6.22702 Y48 -6.93696 -0.00001 0.00000 0.01120 0.01229 -6.92467 Z48 -2.55155 0.00002 0.00000 -0.04441 -0.04767 -2.59922 X49 6.31648 0.00000 0.00000 0.00717 0.00689 6.32337 Y49 -8.20237 0.00000 0.00000 0.00757 0.00749 -8.19488 Z49 1.31002 0.00000 0.00000 -0.04616 -0.04982 1.26019 X50 5.64676 -0.00002 0.00000 -0.03354 -0.03493 5.61183 Y50 -5.41752 0.00000 0.00000 0.01471 0.01694 -5.40058 Z50 -6.27206 0.00001 0.00000 -0.03985 -0.04255 -6.31462 X51 8.05810 -0.00002 0.00000 -0.01565 -0.01659 8.04151 Y51 -7.76323 0.00001 0.00000 0.01288 0.01408 -7.74916 Z51 -3.01252 0.00000 0.00000 -0.05442 -0.05821 -3.07073 X52 -1.59931 0.00000 0.00000 0.00967 0.00968 -1.58963 Y52 -5.10588 0.00001 0.00000 -0.00007 -0.00047 -5.10635 Z52 2.82510 -0.00001 0.00000 -0.00418 -0.00570 2.81940 X53 -5.01232 -0.00003 0.00000 0.00311 0.00295 -5.00936 Y53 -3.28023 0.00001 0.00000 0.00025 0.00032 -3.27991 Z53 1.49784 -0.00002 0.00000 0.01092 0.01048 1.50832 X54 -5.98241 0.00000 0.00000 0.01360 0.01382 -5.96859 Y54 -2.61485 -0.00001 0.00000 0.01086 0.01023 -2.60462 Z54 3.86580 -0.00001 0.00000 0.01188 0.01179 3.87760 X55 -6.63025 0.00003 0.00000 -0.00667 -0.00714 -6.63739 Y55 -3.35811 0.00000 0.00000 -0.01372 -0.01299 -3.37111 Z55 -0.58425 0.00005 0.00000 0.01947 0.01925 -0.56500 X56 -8.50413 -0.00003 0.00000 0.01376 0.01404 -8.49009 Y56 -1.95496 0.00000 0.00000 0.00778 0.00712 -1.94784 Z56 4.12190 -0.00006 0.00000 0.02073 0.02122 4.14312 X57 -4.73567 -0.00004 0.00000 0.02170 0.02217 -4.71350 Y57 -2.58278 0.00000 0.00000 0.02244 0.02130 -2.56148 Z57 5.49211 -0.00006 0.00000 0.00505 0.00478 5.49689 X58 -9.16262 -0.00001 0.00000 -0.00685 -0.00727 -9.16989 Y58 -2.72850 0.00000 0.00000 -0.01767 -0.01698 -2.74547 Z58 -0.31818 0.00004 0.00000 0.02887 0.02923 -0.28896 X59 -5.92071 0.00000 0.00000 -0.01402 -0.01478 -5.93549 Y59 -3.98182 0.00001 0.00000 -0.02080 -0.01954 -4.00136 Z59 -2.40157 0.00003 0.00000 0.01906 0.01854 -2.38302 X60 -10.09833 0.00006 0.00000 0.00351 0.00347 -10.09487 Y60 -2.00795 0.00000 0.00000 -0.00654 -0.00653 -2.01448 Z60 2.02753 0.00003 0.00000 0.02932 0.03004 2.05758 X61 -9.23490 0.00001 0.00000 0.02188 0.02244 -9.21246 Y61 -1.41073 -0.00001 0.00000 0.01658 0.01538 -1.39535 Z61 5.95583 -0.00004 0.00000 0.02118 0.02195 5.97778 X62 -10.40548 0.00004 0.00000 -0.01460 -0.01527 -10.42075 Y62 -2.80591 0.00001 0.00000 -0.02862 -0.02741 -2.83332 Z62 -1.94377 0.00006 0.00000 0.03566 0.03618 -1.90759 X63 -12.07408 0.00002 0.00000 0.00372 0.00372 -12.07036 Y63 -1.50869 0.00000 0.00000 -0.00898 -0.00900 -1.51768 Z63 2.23284 0.00001 0.00000 0.03654 0.03771 2.27055 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.058212 0.001800 NO RMS Displacement 0.019139 0.001200 NO Predicted change in Energy=-6.432743D-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 -1.886483 -1.854244 -0.771395 2 8 0 -2.833861 -1.672452 0.271042 3 6 0 -0.524125 -1.721061 -0.086878 4 8 0 -0.835565 -1.322985 1.220538 5 6 0 1.714136 -0.611741 0.150300 6 8 0 2.789729 -0.012784 -0.530766 7 6 0 2.269878 -1.986998 0.534032 8 8 0 3.114466 -2.266547 -0.569612 9 6 0 1.235078 -3.075600 0.745983 10 8 0 0.114629 -2.986272 -0.121432 11 6 0 -2.130804 -3.252274 1.972517 12 6 0 -2.784434 -0.886054 2.532429 13 6 0 -2.156304 -1.799310 1.505893 14 6 0 3.708889 -1.034073 -0.947175 15 6 0 5.024662 -0.816606 -0.211286 16 6 0 3.863967 -1.012655 -2.453179 17 1 0 -2.035780 -1.078066 -1.519838 18 1 0 -1.974227 -2.843705 -1.226484 19 1 0 1.472434 -0.024733 1.035144 20 1 0 2.867087 -1.902332 1.451328 21 1 0 1.687218 -4.049503 0.560863 22 1 0 0.898606 -3.037665 1.786250 23 1 0 -1.528855 -3.342993 2.879317 24 1 0 -1.708038 -3.899313 1.204360 25 1 0 -3.149147 -3.577557 2.194357 26 1 0 -2.251555 -0.968330 3.481000 27 1 0 -3.825757 -1.171102 2.690350 28 1 0 -2.750397 0.144119 2.185584 29 1 0 5.420168 0.173763 -0.446024 30 1 0 5.755384 -1.568929 -0.515478 31 1 0 4.876296 -0.880450 0.868646 32 1 0 4.303864 -0.063474 -2.766255 33 1 0 2.879878 -1.125446 -2.905680 34 1 0 4.521020 -1.824096 -2.773977 35 8 0 0.648312 -0.987000 -2.023997 36 6 0 -1.243135 2.111652 -0.684596 37 6 0 -0.462716 1.911720 0.429794 38 6 0 0.467324 -0.748587 -0.743322 39 8 0 -0.081048 0.530161 -1.171523 40 1 0 -0.875739 1.293885 1.222875 41 6 0 0.822274 2.540175 0.712419 42 6 0 1.559152 3.239146 -0.251547 43 6 0 1.345749 2.414847 2.004205 44 6 0 2.782463 3.799705 0.074439 45 1 0 1.189295 3.328236 -1.265461 46 6 0 2.572312 2.977707 2.329402 47 1 0 0.784033 1.870657 2.756313 48 6 0 3.293400 3.670298 1.364314 49 1 0 3.347059 4.333311 -0.680920 50 1 0 2.965248 2.872662 3.333601 51 1 0 4.253385 4.107489 1.613055 52 1 0 -0.839682 2.696211 -1.503863 53 6 0 -2.650406 1.733229 -0.807984 54 6 0 -3.156544 1.370390 -2.060765 55 6 0 -3.513260 1.786591 0.287880 56 6 0 -4.490774 1.022520 -2.201364 57 1 0 -2.491330 1.343581 -2.916729 58 6 0 -4.853297 1.455177 0.141636 59 1 0 -3.142936 2.124320 1.248893 60 6 0 -5.341334 1.062913 -1.098957 61 1 0 -4.871907 0.725901 -3.171376 62 1 0 -5.516268 1.505646 0.997145 63 1 0 -6.386643 0.799757 -1.211770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1878664 0.1207737 0.0953944 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 3838.3147849945 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 = 3838.2503792997 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= 0.999998 0.001520 -0.000047 -0.001525 Ang= 0.25 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 6.22D-15 for 311. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 3858 426. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 311. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-15 for 3878 146. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243003 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.000000558 0.000003961 0.000001917 2 8 -0.000009312 -0.000003155 0.000012723 3 6 0.000001909 0.000000936 0.000000740 4 8 0.000005728 -0.000005457 -0.000004866 5 6 -0.000000444 -0.000000822 -0.000001379 6 8 0.000002445 -0.000002991 0.000000723 7 6 -0.000001880 -0.000002056 -0.000000313 8 8 -0.000001334 0.000002008 0.000002961 9 6 -0.000000604 0.000001527 0.000001178 10 8 -0.000001251 -0.000000715 0.000003393 11 6 -0.000002963 0.000005489 -0.000000558 12 6 0.000034702 0.000072536 0.000073853 13 6 -0.000003903 -0.000000925 -0.000001978 14 6 0.000001228 -0.000002387 0.000001278 15 6 0.000005683 -0.000003310 0.000002204 16 6 0.000004645 -0.000000139 0.000005684 17 1 0.000000090 -0.000001484 0.000001500 18 1 0.000000704 0.000001062 0.000000513 19 1 -0.000000208 -0.000002247 -0.000002741 20 1 0.000003388 -0.000002826 -0.000004304 21 1 0.000001248 0.000001603 0.000000341 22 1 -0.000000757 -0.000000471 -0.000005500 23 1 0.000006297 0.000000941 -0.000008792 24 1 0.000003840 0.000002937 0.000001594 25 1 0.000001619 0.000001992 -0.000000312 26 1 0.000069176 0.000022901 -0.000117214 27 1 -0.000112898 0.000039989 -0.000002320 28 1 0.000018157 -0.000133310 0.000049255 29 1 0.000003076 -0.000005112 0.000002025 30 1 0.000001685 -0.000000589 0.000002056 31 1 -0.000000966 -0.000001033 -0.000008069 32 1 0.000002029 -0.000003782 0.000002946 33 1 -0.000000662 0.000000236 0.000003211 34 1 -0.000000130 -0.000001651 0.000001294 35 8 -0.000004197 -0.000003752 0.000001283 36 6 -0.000019384 -0.000001995 -0.000001241 37 6 0.000004361 0.000018684 0.000005433 38 6 -0.000000612 0.000009559 0.000000430 39 8 -0.000002223 -0.000016802 -0.000001929 40 1 -0.000004414 0.000002538 -0.000003433 41 6 0.000000537 -0.000002728 -0.000004103 42 6 0.000000379 -0.000002254 0.000000139 43 6 -0.000001599 -0.000001212 -0.000004028 44 6 -0.000003973 -0.000001099 -0.000000701 45 1 -0.000000077 -0.000001431 0.000002951 46 6 -0.000005058 0.000003416 -0.000005404 47 1 -0.000004332 0.000003378 -0.000006460 48 6 0.000002507 -0.000003353 -0.000003685 49 1 0.000002445 -0.000003714 0.000002616 50 1 -0.000000940 0.000001535 -0.000007067 51 1 -0.000000790 -0.000000647 -0.000002975 52 1 0.000004160 0.000001613 0.000004826 53 6 0.000011261 -0.000001142 0.000007410 54 6 -0.000001400 0.000001451 0.000001747 55 6 -0.000006055 0.000003365 -0.000008740 56 6 0.000007616 0.000001818 0.000010272 57 1 0.000005783 0.000001886 0.000007048 58 6 0.000002267 0.000004293 -0.000000983 59 1 -0.000002492 -0.000001247 0.000000474 60 6 -0.000007723 0.000002932 -0.000004673 61 1 0.000001725 0.000002210 0.000004393 62 1 -0.000007594 -0.000001239 -0.000007186 63 1 0.000000045 0.000000281 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133310 RMS 0.000019147 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11851 0.00005 0.00017 0.00030 0.00037 Eigenvalues --- 0.00053 0.00064 0.00077 0.00088 0.00107 Eigenvalues --- 0.00117 0.00158 0.00181 0.00187 0.00245 Eigenvalues --- 0.00265 0.00270 0.00360 0.00399 0.00408 Eigenvalues --- 0.00564 0.00661 0.00804 0.00856 0.00866 Eigenvalues --- 0.01134 0.01244 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01708 0.01889 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03498 0.03853 0.04008 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06745 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08180 Eigenvalues --- 0.08594 0.08936 0.09183 0.09494 0.09621 Eigenvalues --- 0.09664 0.09910 0.10293 0.10320 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12460 0.12912 0.13011 Eigenvalues --- 0.13212 0.13810 0.14501 0.14792 0.15604 Eigenvalues --- 0.16138 0.17577 0.17648 0.18340 0.18466 Eigenvalues --- 0.18611 0.19761 0.20021 0.20479 0.20486 Eigenvalues --- 0.20581 0.21216 0.21969 0.22296 0.22567 Eigenvalues --- 0.23328 0.23623 0.24569 0.24900 0.25472 Eigenvalues --- 0.26250 0.26854 0.30109 0.30486 0.33144 Eigenvalues --- 0.34201 0.35999 0.37759 0.37831 0.40815 Eigenvalues --- 0.42784 0.43209 0.44176 0.44433 0.45949 Eigenvalues --- 0.48752 0.50553 0.53390 0.55316 0.56837 Eigenvalues --- 0.56937 0.58062 0.59978 0.61696 0.63111 Eigenvalues --- 0.64002 0.67061 0.68499 0.68678 0.69269 Eigenvalues --- 0.72244 0.74695 0.75895 0.76579 0.78197 Eigenvalues --- 0.78736 0.79383 0.79484 0.80256 0.81104 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85212 Eigenvalues --- 0.85630 0.85872 0.86851 0.87962 0.88596 Eigenvalues --- 0.89640 0.90110 0.90861 0.93466 0.94751 Eigenvalues --- 0.97904 1.01861 1.02247 1.02901 1.10854 Eigenvalues --- 1.11015 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60948 0.51655 0.28129 -0.27334 -0.21411 Y36 Y37 X37 Z36 X35 1 -0.20263 -0.18705 -0.14952 -0.14949 -0.12239 RFO step: Lambda0=1.557479437D-09 Lambda=-1.43627956D-06. Linear search not attempted -- option 19 set. TrRot= -0.000168 0.000275 -0.000046 -1.325239 0.000199 1.325216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56413 0.00000 0.00000 0.00118 0.00116 -3.56297 Y1 3.49933 0.00000 0.00000 0.00534 0.00541 3.50475 Z1 1.47128 0.00000 0.00000 -0.00498 -0.00418 1.46710 X2 -5.35206 -0.00001 0.00000 0.00215 0.00203 -5.35003 Y2 3.16503 0.00000 0.00000 0.00598 0.00647 3.17150 Z2 -0.50236 0.00001 0.00000 -0.00591 -0.00509 -0.50745 X3 -0.98811 0.00000 0.00000 0.00167 0.00158 -0.98653 Y3 3.25284 0.00000 0.00000 -0.00027 -0.00001 3.25283 Z3 0.17979 0.00000 0.00000 -0.00254 -0.00191 0.17787 X4 -1.57377 0.00001 0.00000 0.00290 0.00268 -1.57109 Y4 2.51178 -0.00001 0.00000 -0.00575 -0.00500 2.50679 Z4 -2.29493 0.00000 0.00000 -0.00121 -0.00070 -2.29563 X5 3.24166 0.00000 0.00000 0.00228 0.00213 3.24379 Y5 1.15757 0.00000 0.00000 -0.00285 -0.00260 1.15497 Z5 -0.27257 0.00000 0.00000 0.00864 0.00866 -0.26391 X6 5.27239 0.00000 0.00000 -0.00024 -0.00036 5.27203 Y6 0.01948 0.00000 0.00000 -0.00047 -0.00051 0.01897 Z6 1.01188 0.00000 0.00000 0.01485 0.01455 1.02644 X7 4.29335 0.00000 0.00000 0.00436 0.00424 4.29758 Y7 3.75940 0.00000 0.00000 -0.00486 -0.00450 3.75490 Z7 -0.98480 0.00000 0.00000 0.00492 0.00539 -0.97940 X8 5.88694 0.00000 0.00000 -0.00008 -0.00010 5.88684 Y8 4.27796 0.00000 0.00000 -0.00027 -0.00035 4.27761 Z8 1.10509 0.00000 0.00000 0.00719 0.00768 1.11278 X9 2.33883 0.00000 0.00000 0.00544 0.00534 2.34416 Y9 5.81878 0.00000 0.00000 -0.00579 -0.00530 5.81348 Z9 -1.37853 0.00000 0.00000 -0.00427 -0.00330 -1.38183 X10 0.21943 0.00000 0.00000 0.00313 0.00310 0.22253 Y10 5.64314 0.00000 0.00000 -0.00088 -0.00066 5.64249 Z10 0.25727 0.00000 0.00000 -0.00686 -0.00582 0.25144 X11 -4.01883 0.00000 0.00000 0.00899 0.00879 -4.01004 Y11 6.16450 0.00001 0.00000 -0.00798 -0.00689 6.15760 Z11 -3.70266 0.00000 0.00000 -0.01646 -0.01513 -3.71779 X12 -5.25373 0.00003 0.00000 0.00252 0.00216 -5.25157 Y12 1.69806 0.00007 0.00000 -0.01051 -0.00919 1.68887 Z12 -4.78225 0.00007 0.00000 0.00035 0.00089 -4.78136 X13 -4.06873 0.00000 0.00000 0.00437 0.00414 -4.06459 Y13 3.41489 0.00000 0.00000 -0.00457 -0.00365 3.41124 Z13 -2.83322 0.00000 0.00000 -0.00594 -0.00513 -2.83835 X14 7.00882 0.00000 0.00000 -0.00190 -0.00193 7.00689 Y14 1.94549 0.00000 0.00000 0.00112 0.00088 1.94638 Z14 1.80954 0.00000 0.00000 0.01484 0.01483 1.82437 X15 9.49689 0.00001 0.00000 0.00129 0.00118 9.49807 Y15 1.54018 0.00000 0.00000 -0.00222 -0.00225 1.53793 Z15 0.42015 0.00000 0.00000 0.02146 0.02125 0.44141 X16 7.29836 0.00000 0.00000 -0.00835 -0.00825 7.29011 Y16 1.89222 0.00000 0.00000 0.00743 0.00664 1.89886 Z16 4.65563 0.00001 0.00000 0.01565 0.01562 4.67125 X17 -3.84833 0.00000 0.00000 -0.00211 -0.00209 -3.85042 Y17 2.02633 0.00000 0.00000 0.00749 0.00730 2.03363 Z17 2.87871 0.00000 0.00000 -0.00337 -0.00284 2.87587 X18 -3.73057 0.00000 0.00000 0.00341 0.00348 -3.72709 Y18 5.36532 0.00000 0.00000 0.00663 0.00654 5.37186 Z18 2.33942 0.00000 0.00000 -0.00741 -0.00624 2.33318 X19 2.78672 0.00000 0.00000 0.00555 0.00529 2.79201 Y19 0.05588 0.00000 0.00000 -0.00620 -0.00562 0.05026 Z19 -1.95019 0.00000 0.00000 0.01002 0.00985 -1.94035 X20 5.42401 0.00000 0.00000 0.00810 0.00789 5.43190 Y20 3.60689 0.00000 0.00000 -0.00925 -0.00858 3.59832 Z20 -2.71754 0.00000 0.00000 0.00772 0.00810 -2.70944 X21 3.19324 0.00000 0.00000 0.00500 0.00496 3.19819 Y21 7.65741 0.00000 0.00000 -0.00476 -0.00436 7.65305 Z21 -1.01942 0.00000 0.00000 -0.00847 -0.00720 -1.02662 X22 1.70539 0.00000 0.00000 0.00837 0.00817 1.71357 Y22 5.75604 0.00000 0.00000 -0.01159 -0.01071 5.74532 Z22 -3.34543 -0.00001 0.00000 -0.00506 -0.00408 -3.34951 X23 -2.87916 0.00001 0.00000 0.01039 0.01010 -2.86906 Y23 6.34333 0.00000 0.00000 -0.01637 -0.01498 6.32835 Z23 -5.41408 -0.00001 0.00000 -0.01646 -0.01514 -5.42922 X24 -3.22143 0.00000 0.00000 0.01004 0.00994 -3.21149 Y24 7.38054 0.00000 0.00000 -0.00378 -0.00300 7.37754 Z24 -2.24462 0.00000 0.00000 -0.02048 -0.01895 -2.26357 X25 -5.94256 0.00000 0.00000 0.01025 0.01004 -5.93252 Y25 6.78152 0.00000 0.00000 -0.00644 -0.00523 6.77629 Z25 -4.12149 0.00000 0.00000 -0.02000 -0.01845 -4.13995 X26 -4.24449 0.00007 0.00000 0.00221 0.00176 -4.24272 Y26 1.86132 0.00002 0.00000 -0.01696 -0.01532 1.84599 Z26 -6.57284 -0.00012 0.00000 -0.00174 -0.00122 -6.57406 X27 -7.22105 -0.00011 0.00000 0.00169 0.00132 -7.21973 Y27 2.23851 0.00004 0.00000 -0.00948 -0.00806 2.23045 Z27 -5.08069 0.00000 0.00000 0.00004 0.00077 -5.07992 X28 -5.19066 0.00002 0.00000 0.00142 0.00105 -5.18961 Y28 -0.25161 -0.00013 0.00000 -0.00946 -0.00827 -0.25989 Z28 -4.13544 0.00005 0.00000 0.00775 0.00791 -4.12754 X29 10.24331 0.00000 0.00000 0.00020 0.00006 10.24338 Y29 -0.33348 -0.00001 0.00000 -0.00126 -0.00139 -0.33488 Z29 0.85629 0.00000 0.00000 0.02753 0.02693 0.88322 X30 10.87737 0.00000 0.00000 0.00004 -0.00001 10.87736 Y30 2.95896 0.00000 0.00000 -0.00096 -0.00114 2.95782 Z30 1.00305 0.00000 0.00000 0.02140 0.02140 1.02445 X31 9.21907 0.00000 0.00000 0.00599 0.00579 9.22485 Y31 1.67002 0.00000 0.00000 -0.00694 -0.00657 1.66345 Z31 -1.62041 -0.00001 0.00000 0.02049 0.02032 -1.60009 X32 8.12850 0.00000 0.00000 -0.01039 -0.01030 8.11821 Y32 0.09571 0.00000 0.00000 0.00844 0.00751 0.10322 Z32 5.24025 0.00000 0.00000 0.02166 0.02125 5.26150 X33 5.43770 0.00000 0.00000 -0.01016 -0.01001 5.42769 Y33 2.10198 0.00000 0.00000 0.01018 0.00926 2.11124 Z33 5.50938 0.00000 0.00000 0.01105 0.01115 5.52053 X34 8.53961 0.00000 0.00000 -0.00913 -0.00896 8.53065 Y34 3.42261 0.00000 0.00000 0.00834 0.00740 3.43000 Z34 5.27023 0.00000 0.00000 0.01497 0.01518 5.28541 X35 1.22265 0.00000 0.00000 -0.00664 -0.00658 1.21607 Y35 1.84879 0.00000 0.00000 0.00257 0.00207 1.85087 Z35 3.83690 0.00000 0.00000 0.00362 0.00387 3.84077 X36 -2.34988 -0.00002 0.00000 0.00252 0.00232 -2.34756 Y36 -3.99460 0.00000 0.00000 0.00395 0.00403 -3.99057 Z36 1.27523 0.00000 0.00000 -0.00002 -0.00073 1.27450 X37 -0.87243 0.00000 0.00000 -0.00376 -0.00406 -0.87648 Y37 -3.60771 0.00002 0.00000 0.00169 0.00215 -3.60557 Z37 -0.82713 0.00001 0.00000 -0.00483 -0.00553 -0.83266 X38 0.88351 0.00000 0.00000 -0.00130 -0.00137 0.88214 Y38 1.40916 0.00001 0.00000 0.00060 0.00058 1.40974 Z38 1.41436 0.00000 0.00000 0.00340 0.00358 1.41794 X39 -0.15431 0.00000 0.00000 -0.00445 -0.00454 -0.15885 Y39 -1.01067 -0.00002 0.00000 0.00121 0.00106 -1.00961 Z39 2.21145 0.00000 0.00000 0.00313 0.00289 2.21434 X40 -1.65081 0.00000 0.00000 -0.00744 -0.00777 -1.65859 Y40 -2.43330 0.00000 0.00000 0.00233 0.00309 -2.43021 Z40 -2.32156 0.00000 0.00000 -0.00235 -0.00279 -2.32435 X41 1.55624 0.00000 0.00000 -0.00458 -0.00493 1.55131 Y41 -4.79349 0.00000 0.00000 0.00369 0.00419 -4.78929 Z41 -1.36353 0.00000 0.00000 -0.01070 -0.01174 -1.37527 X42 2.94619 0.00000 0.00000 0.00052 0.00023 2.94642 Y42 -6.12281 0.00000 0.00000 0.00349 0.00361 -6.11920 Z42 0.45389 0.00000 0.00000 -0.01466 -0.01603 0.43786 X43 2.54853 0.00000 0.00000 -0.01034 -0.01080 2.53773 Y43 -4.54597 0.00000 0.00000 0.00592 0.00687 -4.53910 Z43 -3.80235 0.00000 0.00000 -0.01299 -0.01404 -3.81638 X44 5.25843 0.00000 0.00000 -0.00032 -0.00066 5.25776 Y44 -7.17989 0.00000 0.00000 0.00532 0.00551 -7.17438 Z44 -0.16402 0.00000 0.00000 -0.02085 -0.02253 -0.18655 X45 2.24486 0.00000 0.00000 0.00509 0.00489 2.24975 Y45 -6.29957 0.00000 0.00000 0.00195 0.00172 -6.29785 Z45 2.36827 0.00000 0.00000 -0.01312 -0.01449 2.35378 X46 4.86691 -0.00001 0.00000 -0.01128 -0.01179 4.85511 Y46 -5.60740 0.00000 0.00000 0.00760 0.00862 -5.59878 Z46 -4.41878 -0.00001 0.00000 -0.01915 -0.02051 -4.43929 X47 1.48902 0.00000 0.00000 -0.01425 -0.01475 1.47427 Y47 -3.51100 0.00000 0.00000 0.00642 0.00767 -3.50334 Z47 -5.22032 -0.00001 0.00000 -0.00968 -0.01047 -5.23079 X48 6.22702 0.00000 0.00000 -0.00631 -0.00677 6.22025 Y48 -6.92467 0.00000 0.00000 0.00729 0.00792 -6.91675 Z48 -2.59922 0.00000 0.00000 -0.02306 -0.02473 -2.62395 X49 6.32337 0.00000 0.00000 0.00375 0.00345 6.32682 Y49 -8.19488 0.00000 0.00000 0.00516 0.00505 -8.18983 Z49 1.26019 0.00000 0.00000 -0.02404 -0.02597 1.23422 X50 5.61183 0.00000 0.00000 -0.01582 -0.01642 5.59542 Y50 -5.40058 0.00000 0.00000 0.00916 0.01052 -5.39006 Z50 -6.31462 -0.00001 0.00000 -0.02077 -0.02212 -6.33674 X51 8.04151 0.00000 0.00000 -0.00697 -0.00747 8.03405 Y51 -7.74916 0.00000 0.00000 0.00859 0.00927 -7.73989 Z51 -3.07073 0.00000 0.00000 -0.02786 -0.02978 -3.10051 X52 -1.58963 0.00000 0.00000 0.00513 0.00498 -1.58465 Y52 -5.10635 0.00000 0.00000 0.00232 0.00209 -5.10426 Z52 2.81940 0.00000 0.00000 -0.00251 -0.00346 2.81594 X53 -5.00936 0.00001 0.00000 0.00181 0.00164 -5.00772 Y53 -3.27991 0.00000 0.00000 0.00240 0.00250 -3.27741 Z53 1.50832 0.00001 0.00000 0.00437 0.00393 1.51225 X54 -5.96859 0.00000 0.00000 0.00732 0.00728 -5.96131 Y54 -2.60462 0.00000 0.00000 0.01197 0.01163 -2.59298 Z54 3.87760 0.00000 0.00000 0.00374 0.00348 3.88108 X55 -6.63739 -0.00001 0.00000 -0.00361 -0.00388 -6.64127 Y55 -3.37111 0.00000 0.00000 -0.00980 -0.00926 -3.38037 Z55 -0.56500 -0.00001 0.00000 0.00916 0.00879 -0.55621 X56 -8.49009 0.00001 0.00000 0.00689 0.00687 -8.48322 Y56 -1.94784 0.00000 0.00000 0.00891 0.00859 -1.93925 Z56 4.14312 0.00001 0.00000 0.00758 0.00757 4.15069 X57 -4.71350 0.00001 0.00000 0.01194 0.01198 -4.70152 Y57 -2.56148 0.00000 0.00000 0.02221 0.02153 -2.53995 Z57 5.49689 0.00001 0.00000 -0.00010 -0.00041 5.49649 X58 -9.16989 0.00000 0.00000 -0.00420 -0.00445 -9.17434 Y58 -2.74547 0.00000 0.00000 -0.01320 -0.01266 -2.75814 Z58 -0.28896 0.00000 0.00000 0.01326 0.01313 -0.27583 X59 -5.93549 0.00000 0.00000 -0.00740 -0.00778 -5.94326 Y59 -4.00136 0.00000 0.00000 -0.01641 -0.01554 -4.01689 Z59 -2.38302 0.00000 0.00000 0.00993 0.00940 -2.37363 X60 -10.09487 -0.00001 0.00000 0.00107 0.00095 -10.09391 Y60 -2.01448 0.00000 0.00000 -0.00379 -0.00367 -2.01815 Z60 2.05758 0.00000 0.00000 0.01239 0.01244 2.07001 X61 -9.21246 0.00000 0.00000 0.01115 0.01123 -9.20123 Y61 -1.39535 0.00000 0.00000 0.01660 0.01594 -1.37941 Z61 5.97778 0.00000 0.00000 0.00696 0.00710 5.98487 X62 -10.42075 -0.00001 0.00000 -0.00855 -0.00887 -10.42962 Y62 -2.83332 0.00000 0.00000 -0.02310 -0.02222 -2.85554 Z62 -1.90759 -0.00001 0.00000 0.01709 0.01699 -1.89060 X63 -12.07036 0.00000 0.00000 0.00078 0.00069 -12.06967 Y63 -1.51768 0.00000 0.00000 -0.00628 -0.00616 -1.52385 Z63 2.27055 0.00000 0.00000 0.01560 0.01584 2.28639 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.029784 0.001800 NO RMS Displacement 0.009721 0.001200 NO Predicted change in Energy=-7.992160D-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 -1.883108 -1.861430 -0.764476 2 8 0 -2.830240 -1.678946 0.278034 3 6 0 -0.520692 -1.721744 -0.081573 4 8 0 -0.832062 -1.318224 1.224201 5 6 0 1.716295 -0.607328 0.147134 6 8 0 2.789693 -0.009665 -0.538583 7 6 0 2.275118 -1.979814 0.535988 8 8 0 3.117768 -2.263116 -0.568194 9 6 0 1.242453 -3.068896 0.755295 10 8 0 0.120660 -2.985770 -0.110938 11 6 0 -2.121306 -3.246411 1.988672 12 6 0 -2.781773 -0.878586 2.534232 13 6 0 -2.151341 -1.796408 1.513153 14 6 0 3.709456 -1.031423 -0.952629 15 6 0 5.026599 -0.808615 -0.220754 16 6 0 3.861101 -1.016585 -2.459090 17 1 0 -2.035258 -1.088339 -1.515548 18 1 0 -1.968240 -2.852734 -1.216001 19 1 0 1.475466 -0.016865 1.029888 20 1 0 2.874176 -1.889866 1.451597 21 1 0 1.695765 -4.043099 0.574643 22 1 0 0.907467 -3.025981 1.795874 23 1 0 -1.518498 -3.329737 2.895648 24 1 0 -1.697044 -3.896808 1.224147 25 1 0 -3.138516 -3.573457 2.213134 26 1 0 -2.248954 -0.954486 3.484075 27 1 0 -3.823126 -1.165316 2.692974 28 1 0 -2.749798 0.150257 2.181110 29 1 0 5.420101 0.181250 -0.460974 30 1 0 5.757748 -1.561246 -0.523178 31 1 0 4.880804 -0.867691 0.859822 32 1 0 4.298557 -0.068050 -2.777525 33 1 0 2.876223 -1.133276 -2.908889 34 1 0 4.518919 -1.828289 -2.777661 35 8 0 0.646307 -0.991974 -2.023628 36 6 0 -1.244777 2.106299 -0.689413 37 6 0 -0.467409 1.911264 0.427965 38 6 0 0.467790 -0.749834 -0.743389 39 8 0 -0.084096 0.526807 -1.174384 40 1 0 -0.881485 1.294307 1.221152 41 6 0 0.816233 2.541184 0.712262 42 6 0 1.554803 3.239127 -0.251205 43 6 0 1.336836 2.418405 2.005551 44 6 0 2.776856 3.801252 0.076775 45 1 0 1.187244 3.326163 -1.266140 46 6 0 2.562081 2.982914 2.332721 47 1 0 0.773835 1.874855 2.757152 48 6 0 3.284798 3.674512 1.368116 49 1 0 3.342836 4.334039 -0.678117 50 1 0 2.952762 2.879924 3.338020 51 1 0 4.243800 4.112989 1.618400 52 1 0 -0.840788 2.690430 -1.508709 53 6 0 -2.651873 1.726362 -0.814264 54 6 0 -3.154562 1.354860 -2.065842 55 6 0 -3.517685 1.787432 0.278886 56 6 0 -4.488514 1.006341 -2.207689 57 1 0 -2.486851 1.321643 -2.919669 58 6 0 -4.857553 1.455531 0.131219 59 1 0 -3.149864 2.131393 1.238688 60 6 0 -5.342222 1.054737 -1.107971 61 1 0 -4.866954 0.702880 -3.176660 62 1 0 -5.522905 1.512228 0.984545 63 1 0 -6.387300 0.791121 -1.221890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1877560 0.1207315 0.0954761 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 3838.2279948118 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 = 3838.1635944168 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= 0.999999 0.001074 0.000015 -0.000734 Ang= 0.15 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 7.33D-15 for 3864. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 3864 162. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3864. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3681 2905. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243052 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000000533 -0.000003628 0.000001440 2 8 0.000015555 0.000006705 -0.000006478 3 6 0.000002588 -0.000000863 -0.000001992 4 8 -0.000005561 0.000009239 0.000006531 5 6 -0.000000839 0.000006760 -0.000002458 6 8 0.000004304 0.000000395 0.000003010 7 6 0.000001621 -0.000001024 -0.000001557 8 8 0.000003396 -0.000006887 -0.000001141 9 6 0.000002450 -0.000000785 -0.000000721 10 8 0.000004982 -0.000000201 -0.000001553 11 6 0.000003973 -0.000000630 0.000005481 12 6 -0.000096484 -0.000153782 -0.000141963 13 6 0.000005837 0.000005718 0.000012011 14 6 0.000001583 -0.000001914 -0.000000135 15 6 -0.000001494 -0.000000623 -0.000002137 16 6 -0.000000396 -0.000002387 -0.000005110 17 1 0.000001281 0.000002096 -0.000001441 18 1 0.000000348 -0.000000332 -0.000000489 19 1 0.000000885 0.000001916 0.000000955 20 1 -0.000000332 0.000001194 0.000002346 21 1 0.000000524 -0.000002779 -0.000000550 22 1 0.000002075 0.000000094 0.000004838 23 1 -0.000005939 0.000000427 0.000009695 24 1 -0.000003068 -0.000004898 -0.000001857 25 1 0.000003065 -0.000002029 0.000001487 26 1 -0.000145516 -0.000041983 0.000225593 27 1 0.000253589 -0.000086192 0.000015939 28 1 -0.000025398 0.000284383 -0.000112083 29 1 -0.000001061 0.000001315 -0.000000496 30 1 -0.000001549 -0.000003120 -0.000000936 31 1 0.000001722 -0.000000616 0.000006539 32 1 -0.000001642 0.000000358 -0.000001538 33 1 -0.000002207 -0.000001830 -0.000001597 34 1 -0.000000558 -0.000001979 -0.000001431 35 8 0.000016987 0.000018108 0.000011027 36 6 0.000001778 -0.000008465 -0.000023827 37 6 -0.000016958 -0.000008474 0.000003092 38 6 -0.000013630 -0.000029575 -0.000004554 39 8 0.000011039 0.000023955 0.000000706 40 1 0.000001108 -0.000002589 0.000002620 41 6 -0.000001927 0.000005885 -0.000007718 42 6 0.000006956 -0.000011752 0.000006125 43 6 -0.000000316 -0.000000710 0.000002595 44 6 -0.000003527 0.000001238 -0.000004809 45 1 0.000003159 -0.000001301 -0.000003165 46 6 -0.000010501 0.000003935 -0.000007511 47 1 -0.000005240 0.000004464 -0.000005389 48 6 0.000000584 -0.000006019 0.000006624 49 1 0.000002951 -0.000003389 0.000003617 50 1 -0.000004673 0.000000460 0.000001042 51 1 -0.000003658 0.000000461 0.000001448 52 1 -0.000001999 0.000001164 -0.000001671 53 6 -0.000011389 0.000003408 -0.000009097 54 6 0.000000374 -0.000000311 -0.000000441 55 6 0.000008153 0.000000599 0.000015614 56 6 -0.000010872 0.000000578 -0.000013504 57 1 -0.000009286 -0.000001591 -0.000012714 58 6 -0.000006776 0.000001949 0.000008933 59 1 0.000001168 0.000002874 0.000003103 60 6 0.000013707 0.000000780 0.000010083 61 1 0.000000554 -0.000002371 -0.000008831 62 1 0.000010517 0.000003723 0.000016345 63 1 0.000003448 0.000000845 0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284383 RMS 0.000039888 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 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11854 0.00003 0.00014 0.00029 0.00037 Eigenvalues --- 0.00052 0.00064 0.00076 0.00080 0.00107 Eigenvalues --- 0.00118 0.00160 0.00180 0.00187 0.00244 Eigenvalues --- 0.00267 0.00271 0.00359 0.00400 0.00410 Eigenvalues --- 0.00564 0.00660 0.00804 0.00856 0.00866 Eigenvalues --- 0.01134 0.01244 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01709 0.01889 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03498 0.03854 0.04009 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06745 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08179 Eigenvalues --- 0.08594 0.08936 0.09183 0.09494 0.09622 Eigenvalues --- 0.09664 0.09910 0.10293 0.10320 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12460 0.12913 0.13011 Eigenvalues --- 0.13213 0.13810 0.14501 0.14792 0.15604 Eigenvalues --- 0.16138 0.17577 0.17647 0.18340 0.18466 Eigenvalues --- 0.18611 0.19762 0.20021 0.20480 0.20486 Eigenvalues --- 0.20583 0.21217 0.21974 0.22297 0.22567 Eigenvalues --- 0.23328 0.23623 0.24570 0.24901 0.25472 Eigenvalues --- 0.26250 0.26854 0.30109 0.30486 0.33145 Eigenvalues --- 0.34200 0.36000 0.37759 0.37831 0.40814 Eigenvalues --- 0.42784 0.43210 0.44177 0.44433 0.45954 Eigenvalues --- 0.48752 0.50554 0.53390 0.55317 0.56837 Eigenvalues --- 0.56938 0.58062 0.59980 0.61695 0.63111 Eigenvalues --- 0.64002 0.67061 0.68499 0.68678 0.69270 Eigenvalues --- 0.72245 0.74695 0.75895 0.76580 0.78198 Eigenvalues --- 0.78736 0.79383 0.79485 0.80257 0.81104 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85211 Eigenvalues --- 0.85630 0.85870 0.86851 0.87962 0.88595 Eigenvalues --- 0.89641 0.90110 0.90862 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02248 1.02901 1.10854 Eigenvalues --- 1.11014 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60955 0.51663 0.28125 -0.27313 -0.21402 Y36 Y37 Z36 X37 X35 1 -0.20272 -0.18692 -0.14960 -0.14956 -0.12237 RFO step: Lambda0=3.872716002D-09 Lambda=-1.30193900D-06. Linear search not attempted -- option 19 set. TrRot= -0.000053 0.000069 -0.000092 -0.758819 0.000081 0.758805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56297 0.00000 0.00000 0.00032 0.00040 -3.56256 Y1 3.50475 0.00000 0.00000 0.00016 0.00020 3.50495 Z1 1.46710 0.00000 0.00000 -0.00469 -0.00438 1.46272 X2 -5.35003 0.00002 0.00000 0.00168 0.00164 -5.34839 Y2 3.17150 0.00001 0.00000 -0.00062 -0.00045 3.17105 Z2 -0.50745 -0.00001 0.00000 -0.00578 -0.00538 -0.51283 X3 -0.98653 0.00000 0.00000 0.00119 0.00119 -0.98534 Y3 3.25283 0.00000 0.00000 -0.00103 -0.00096 3.25187 Z3 0.17787 0.00000 0.00000 -0.00261 -0.00246 0.17541 X4 -1.57109 -0.00001 0.00000 0.00294 0.00279 -1.56830 Y4 2.50679 0.00001 0.00000 -0.00340 -0.00318 2.50361 Z4 -2.29563 0.00001 0.00000 -0.00231 -0.00217 -2.29780 X5 3.24379 0.00000 0.00000 0.00225 0.00220 3.24599 Y5 1.15497 0.00001 0.00000 -0.00074 -0.00070 1.15427 Z5 -0.26391 0.00000 0.00000 0.00349 0.00327 -0.26064 X6 5.27203 0.00000 0.00000 0.00134 0.00135 5.27338 Y6 0.01897 0.00000 0.00000 0.00089 0.00083 0.01980 Z6 1.02644 0.00000 0.00000 0.00652 0.00611 1.03255 X7 4.29758 0.00000 0.00000 0.00249 0.00243 4.30002 Y7 3.75490 0.00000 0.00000 -0.00114 -0.00108 3.75382 Z7 -0.97940 0.00000 0.00000 0.00260 0.00246 -0.97694 X8 5.88684 0.00000 0.00000 -0.00061 -0.00054 5.88630 Y8 4.27761 -0.00001 0.00000 0.00127 0.00119 4.27880 Z8 1.11278 0.00000 0.00000 0.00434 0.00414 1.11692 X9 2.34416 0.00000 0.00000 0.00245 0.00239 2.34656 Y9 5.81348 0.00000 0.00000 -0.00216 -0.00205 5.81143 Z9 -1.38183 0.00000 0.00000 -0.00197 -0.00188 -1.38371 X10 0.22253 0.00000 0.00000 0.00086 0.00090 0.22343 Y10 5.64249 0.00000 0.00000 -0.00083 -0.00077 5.64171 Z10 0.25144 0.00000 0.00000 -0.00395 -0.00374 0.24770 X11 -4.01004 0.00000 0.00000 0.00411 0.00392 -4.00612 Y11 6.15760 0.00000 0.00000 -0.00509 -0.00476 6.15284 Z11 -3.71779 0.00001 0.00000 -0.00860 -0.00812 -3.72590 X12 -5.25157 -0.00010 0.00000 0.00477 0.00446 -5.24710 Y12 1.68887 -0.00015 0.00000 -0.00655 -0.00614 1.68273 Z12 -4.78136 -0.00014 0.00000 -0.00383 -0.00352 -4.78488 X13 -4.06459 0.00001 0.00000 0.00339 0.00321 -4.06138 Y13 3.41124 0.00001 0.00000 -0.00393 -0.00365 3.40759 Z13 -2.83835 0.00001 0.00000 -0.00518 -0.00484 -2.84319 X14 7.00689 0.00000 0.00000 -0.00102 -0.00094 7.00595 Y14 1.94638 0.00000 0.00000 0.00229 0.00216 1.94853 Z14 1.82437 0.00000 0.00000 0.00837 0.00797 1.83234 X15 9.49807 0.00000 0.00000 0.00178 0.00178 9.49985 Y15 1.53793 0.00000 0.00000 0.00232 0.00223 1.54016 Z15 0.44141 0.00000 0.00000 0.01349 0.01292 0.45433 X16 7.29011 0.00000 0.00000 -0.00636 -0.00611 7.28400 Y16 1.89886 0.00000 0.00000 0.00480 0.00451 1.90337 Z16 4.67125 -0.00001 0.00000 0.00893 0.00852 4.67977 X17 -3.85042 0.00000 0.00000 -0.00089 -0.00074 -3.85117 Y17 2.03363 0.00000 0.00000 0.00102 0.00099 2.03462 Z17 2.87587 0.00000 0.00000 -0.00403 -0.00378 2.87209 X18 -3.72709 0.00000 0.00000 -0.00004 0.00012 -3.72698 Y18 5.37186 0.00000 0.00000 0.00070 0.00069 5.37255 Z18 2.33318 0.00000 0.00000 -0.00593 -0.00551 2.32768 X19 2.79201 0.00000 0.00000 0.00458 0.00441 2.79642 Y19 0.05026 0.00000 0.00000 -0.00222 -0.00208 0.04817 Z19 -1.94035 0.00000 0.00000 0.00387 0.00361 -1.93673 X20 5.43190 0.00000 0.00000 0.00497 0.00481 5.43671 Y20 3.59832 0.00000 0.00000 -0.00241 -0.00226 3.59605 Z20 -2.70944 0.00000 0.00000 0.00433 0.00412 -2.70532 X21 3.19819 0.00000 0.00000 0.00156 0.00155 3.19974 Y21 7.65305 0.00000 0.00000 -0.00150 -0.00141 7.65164 Z21 -1.02662 0.00000 0.00000 -0.00331 -0.00316 -1.02978 X22 1.71357 0.00000 0.00000 0.00452 0.00435 1.71792 Y22 5.74532 0.00000 0.00000 -0.00468 -0.00445 5.74087 Z22 -3.34951 0.00000 0.00000 -0.00255 -0.00242 -3.35194 X23 -2.86906 -0.00001 0.00000 0.00467 0.00438 -2.86467 Y23 6.32835 0.00000 0.00000 -0.00728 -0.00687 6.32148 Z23 -5.42922 0.00001 0.00000 -0.00844 -0.00801 -5.43723 X24 -3.21149 0.00000 0.00000 0.00370 0.00362 -3.20787 Y24 7.37754 0.00000 0.00000 -0.00348 -0.00324 7.37430 Z24 -2.26357 0.00000 0.00000 -0.00974 -0.00923 -2.27280 X25 -5.93252 0.00000 0.00000 0.00430 0.00410 -5.92843 Y25 6.77629 0.00000 0.00000 -0.00542 -0.00504 6.77125 Z25 -4.13995 0.00000 0.00000 -0.00992 -0.00929 -4.14923 X26 -4.24272 -0.00015 0.00000 0.01191 0.01149 -4.23123 Y26 1.84599 -0.00004 0.00000 -0.01681 -0.01632 1.82967 Z26 -6.57406 0.00023 0.00000 0.00051 0.00077 -6.57328 X27 -7.21973 0.00025 0.00000 0.00892 0.00860 -7.21113 Y27 2.23045 -0.00009 0.00000 -0.00130 -0.00085 2.22960 Z27 -5.07992 0.00002 0.00000 -0.01402 -0.01357 -5.09348 X28 -5.18961 -0.00003 0.00000 -0.00508 -0.00538 -5.19499 Y28 -0.25989 0.00028 0.00000 -0.00349 -0.00312 -0.26301 Z28 -4.12754 -0.00011 0.00000 0.00262 0.00282 -4.12471 X29 10.24338 0.00000 0.00000 0.00173 0.00172 10.24510 Y29 -0.33488 0.00000 0.00000 0.00294 0.00282 -0.33206 Z29 0.88322 0.00000 0.00000 0.01621 0.01550 0.89872 X30 10.87736 0.00000 0.00000 0.00004 0.00009 10.87745 Y30 2.95782 0.00000 0.00000 0.00327 0.00312 2.96094 Z30 1.02445 0.00000 0.00000 0.01525 0.01468 1.03913 X31 9.22485 0.00000 0.00000 0.00572 0.00559 9.23045 Y31 1.66345 0.00000 0.00000 0.00090 0.00093 1.66438 Z31 -1.60009 0.00001 0.00000 0.01290 0.01236 -1.58773 X32 8.11821 0.00000 0.00000 -0.00676 -0.00650 8.11171 Y32 0.10322 0.00000 0.00000 0.00562 0.00528 0.10850 Z32 5.26150 0.00000 0.00000 0.01201 0.01145 5.27295 X33 5.42769 0.00000 0.00000 -0.00806 -0.00776 5.41993 Y33 2.11124 0.00000 0.00000 0.00481 0.00450 2.11574 Z33 5.52053 0.00000 0.00000 0.00520 0.00490 5.52543 X34 8.53065 0.00000 0.00000 -0.00810 -0.00779 8.52286 Y34 3.43000 0.00000 0.00000 0.00582 0.00547 3.43548 Z34 5.28541 0.00000 0.00000 0.00993 0.00953 5.29493 X35 1.21607 0.00002 0.00000 -0.00242 -0.00223 1.21384 Y35 1.85087 0.00002 0.00000 0.00187 0.00171 1.85257 Z35 3.84077 0.00001 0.00000 0.00062 0.00056 3.84133 X36 -2.34756 0.00000 0.00000 0.00050 0.00047 -2.34709 Y36 -3.99057 -0.00001 0.00000 0.00051 0.00054 -3.99003 Z36 1.27450 -0.00002 0.00000 0.00102 0.00085 1.27535 X37 -0.87648 -0.00002 0.00000 -0.00254 -0.00270 -0.87918 Y37 -3.60557 -0.00001 0.00000 0.00087 0.00100 -3.60457 Z37 -0.83266 0.00000 0.00000 -0.00105 -0.00129 -0.83395 X38 0.88214 -0.00001 0.00000 0.00015 0.00020 0.88234 Y38 1.40974 -0.00003 0.00000 0.00000 -0.00002 1.40972 Z38 1.41794 0.00000 0.00000 0.00066 0.00060 1.41854 X39 -0.15885 0.00001 0.00000 -0.00098 -0.00092 -0.15977 Y39 -1.00961 0.00002 0.00000 0.00019 0.00013 -1.00948 Z39 2.21434 0.00000 0.00000 0.00047 0.00033 2.21468 X40 -1.65859 0.00000 0.00000 -0.00453 -0.00475 -1.66334 Y40 -2.43021 0.00000 0.00000 0.00171 0.00193 -2.42828 Z40 -2.32435 0.00000 0.00000 0.00070 0.00057 -2.32378 X41 1.55131 0.00000 0.00000 -0.00332 -0.00352 1.54779 Y41 -4.78929 0.00001 0.00000 0.00146 0.00159 -4.78771 Z41 -1.37527 -0.00001 0.00000 -0.00506 -0.00551 -1.38078 X42 2.94642 0.00001 0.00000 -0.00080 -0.00091 2.94550 Y42 -6.11920 -0.00001 0.00000 -0.00030 -0.00030 -6.11950 Z42 0.43786 0.00001 0.00000 -0.00820 -0.00880 0.42906 X43 2.53773 0.00000 0.00000 -0.00678 -0.00713 2.53060 Y43 -4.53910 0.00000 0.00000 0.00372 0.00396 -4.53513 Z43 -3.81638 0.00000 0.00000 -0.00627 -0.00676 -3.82315 X44 5.25776 0.00000 0.00000 -0.00170 -0.00186 5.25590 Y44 -7.17438 0.00000 0.00000 0.00026 0.00027 -7.17411 Z44 -0.18655 0.00000 0.00000 -0.01250 -0.01330 -0.19986 X45 2.24975 0.00000 0.00000 0.00187 0.00186 2.25161 Y45 -6.29785 0.00000 0.00000 -0.00221 -0.00230 -6.30015 Z45 2.35378 0.00000 0.00000 -0.00741 -0.00799 2.34580 X46 4.85511 -0.00001 0.00000 -0.00779 -0.00818 4.84693 Y46 -5.59878 0.00000 0.00000 0.00411 0.00436 -5.59442 Z46 -4.43929 -0.00001 0.00000 -0.01059 -0.01128 -4.45056 X47 1.47427 -0.00001 0.00000 -0.00882 -0.00923 1.46505 Y47 -3.50334 0.00000 0.00000 0.00518 0.00552 -3.49782 Z47 -5.23079 -0.00001 0.00000 -0.00371 -0.00408 -5.23487 X48 6.22025 0.00000 0.00000 -0.00525 -0.00556 6.21469 Y48 -6.91675 -0.00001 0.00000 0.00241 0.00254 -6.91421 Z48 -2.62395 0.00001 0.00000 -0.01368 -0.01453 -2.63848 X49 6.32682 0.00000 0.00000 0.00035 0.00026 6.32708 Y49 -8.18983 0.00000 0.00000 -0.00110 -0.00119 -8.19102 Z49 1.23422 0.00000 0.00000 -0.01500 -0.01592 1.21831 X50 5.59542 0.00000 0.00000 -0.01055 -0.01105 5.58437 Y50 -5.39006 0.00000 0.00000 0.00578 0.00612 -5.38394 Z50 -6.33674 0.00000 0.00000 -0.01147 -0.01219 -6.34893 X51 8.03405 0.00000 0.00000 -0.00598 -0.00632 8.02772 Y51 -7.73989 0.00000 0.00000 0.00274 0.00287 -7.73702 Z51 -3.10051 0.00000 0.00000 -0.01702 -0.01801 -3.11853 X52 -1.58465 0.00000 0.00000 0.00223 0.00227 -1.58238 Y52 -5.10426 0.00000 0.00000 -0.00038 -0.00044 -5.10470 Z52 2.81594 0.00000 0.00000 -0.00048 -0.00077 2.81517 X53 -5.00772 -0.00001 0.00000 0.00060 0.00059 -5.00713 Y53 -3.27741 0.00000 0.00000 0.00031 0.00037 -3.27704 Z53 1.51225 -0.00001 0.00000 0.00415 0.00417 1.51642 X54 -5.96131 0.00000 0.00000 0.00351 0.00365 -5.95767 Y54 -2.59298 0.00000 0.00000 0.00168 0.00161 -2.59137 Z54 3.88108 0.00000 0.00000 0.00490 0.00501 3.88609 X55 -6.64127 0.00001 0.00000 -0.00192 -0.00206 -6.64333 Y55 -3.38037 0.00000 0.00000 -0.00107 -0.00087 -3.38125 Z55 -0.55621 0.00002 0.00000 0.00629 0.00640 -0.54981 X56 -8.48322 -0.00001 0.00000 0.00385 0.00401 -8.47921 Y56 -1.93925 0.00000 0.00000 0.00187 0.00182 -1.93743 Z56 4.15069 -0.00001 0.00000 0.00757 0.00787 4.15856 X57 -4.70152 -0.00001 0.00000 0.00551 0.00574 -4.69578 Y57 -2.53995 0.00000 0.00000 0.00284 0.00267 -2.53728 Z57 5.49649 -0.00001 0.00000 0.00324 0.00328 5.49976 X58 -9.17434 -0.00001 0.00000 -0.00162 -0.00173 -9.17607 Y58 -2.75814 0.00000 0.00000 -0.00100 -0.00079 -2.75893 Z58 -0.27583 0.00001 0.00000 0.00907 0.00937 -0.26647 X59 -5.94326 0.00000 0.00000 -0.00407 -0.00432 -5.94758 Y59 -4.01689 0.00000 0.00000 -0.00193 -0.00165 -4.01854 Z59 -2.37363 0.00000 0.00000 0.00576 0.00579 -2.36783 X60 -10.09391 0.00001 0.00000 0.00131 0.00135 -10.09257 Y60 -2.01815 0.00000 0.00000 0.00059 0.00068 -2.01747 Z60 2.07001 0.00001 0.00000 0.00968 0.01007 2.08008 X61 -9.20123 0.00000 0.00000 0.00610 0.00638 -9.19485 Y61 -1.37941 0.00000 0.00000 0.00306 0.00293 -1.37648 Z61 5.98487 -0.00001 0.00000 0.00806 0.00843 5.99331 X62 -10.42962 0.00001 0.00000 -0.00355 -0.00376 -10.43338 Y62 -2.85554 0.00000 0.00000 -0.00187 -0.00156 -2.85710 Z62 -1.89060 0.00002 0.00000 0.01071 0.01108 -1.87952 X63 -12.06967 0.00000 0.00000 0.00162 0.00168 -12.06799 Y63 -1.52385 0.00000 0.00000 0.00089 0.00099 -1.52285 Z63 2.28639 0.00000 0.00000 0.01181 0.01234 2.29873 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.018015 0.001800 NO RMS Displacement 0.005717 0.001200 NO Predicted change in Energy=-6.810406D-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 -1.881068 -1.864135 -0.760094 2 8 0 -2.827586 -1.681210 0.282893 3 6 0 -0.518283 -1.721771 -0.078543 4 8 0 -0.829035 -1.316073 1.226703 5 6 0 1.718141 -0.605016 0.145692 6 8 0 2.790391 -0.007781 -0.542278 7 6 0 2.278534 -1.976336 0.536280 8 8 0 3.119747 -2.261110 -0.568616 9 6 0 1.246981 -3.065713 0.759126 10 8 0 0.124193 -2.985268 -0.106045 11 6 0 -2.115621 -3.243930 1.996444 12 6 0 -2.778128 -0.875513 2.537268 13 6 0 -2.147565 -1.795043 1.517735 14 6 0 3.709923 -1.029735 -0.956401 15 6 0 5.028383 -0.804909 -0.227554 16 6 0 3.858610 -1.017519 -2.463180 17 1 0 -2.034711 -1.092378 -1.512238 18 1 0 -1.965409 -2.856236 -1.210006 19 1 0 1.478007 -0.013173 1.027698 20 1 0 2.878886 -1.884234 1.450832 21 1 0 1.700811 -4.039968 0.580073 22 1 0 0.913132 -3.020810 1.799986 23 1 0 -1.512362 -3.324612 2.903352 24 1 0 -1.690965 -3.895468 1.233113 25 1 0 -3.132377 -3.571631 2.221998 26 1 0 -2.241387 -0.944540 3.484801 27 1 0 -3.816976 -1.165894 2.701786 28 1 0 -2.752446 0.151366 2.179754 29 1 0 5.420819 0.184791 -0.470190 30 1 0 5.759364 -1.557584 -0.530249 31 1 0 4.884817 -0.862344 0.853398 32 1 0 4.294855 -0.069283 -2.784182 33 1 0 2.872913 -1.135644 -2.910808 34 1 0 4.516318 -1.829391 -2.781551 35 8 0 0.645901 -0.994207 -2.023086 36 6 0 -1.246714 2.104112 -0.691891 37 6 0 -0.470668 1.910755 0.426706 38 6 0 0.468599 -0.750037 -0.743096 39 8 0 -0.085232 0.525524 -1.175162 40 1 0 -0.885093 1.293680 1.219592 41 6 0 0.811938 2.541971 0.712420 42 6 0 1.551038 3.240704 -0.250121 43 6 0 1.330939 2.419770 2.006430 44 6 0 2.772061 3.804116 0.079504 45 1 0 1.184718 3.327402 -1.265529 46 6 0 2.555093 2.985658 2.335247 47 1 0 0.767486 1.875573 2.757246 48 6 0 3.278361 3.677996 1.371554 49 1 0 3.338514 4.337500 -0.674628 50 1 0 2.944504 2.883149 3.341083 51 1 0 4.236544 4.117540 1.623108 52 1 0 -0.842483 2.688353 -1.510983 53 6 0 -2.653377 1.722699 -0.817923 54 6 0 -3.154242 1.348765 -2.069488 55 6 0 -3.520497 1.784639 0.274102 56 6 0 -4.487664 0.998627 -2.212308 57 1 0 -2.485510 1.314814 -2.922455 58 6 0 -4.859874 1.451174 0.125392 59 1 0 -3.154088 2.130351 1.233822 60 6 0 -5.342678 1.047856 -1.113690 61 1 0 -4.864679 0.693220 -3.181212 62 1 0 -5.526236 1.508453 0.977844 63 1 0 -6.387324 0.782892 -1.228397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876561 0.1207096 0.0955257 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 3838.1656482687 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 = 3838.1012552405 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 0.000457 -0.000021 -0.000520 Ang= 0.08 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= 45489708. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3001 968. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3892 2261. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243109 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000001193 0.000002193 0.000002835 2 8 0.000002353 0.000004896 -0.000004158 3 6 0.000000643 0.000001318 0.000003151 4 8 -0.000003516 0.000001827 0.000002741 5 6 -0.000000838 -0.000005236 0.000001929 6 8 -0.000009518 -0.000002260 -0.000000808 7 6 -0.000000121 -0.000001892 0.000002218 8 8 0.000003771 -0.000002739 -0.000000998 9 6 0.000002240 -0.000002735 0.000000464 10 8 0.000001110 -0.000001698 -0.000000757 11 6 0.000003294 -0.000001158 -0.000001852 12 6 0.000038325 0.000055569 0.000059485 13 6 0.000000812 -0.000000584 -0.000002194 14 6 -0.000000614 -0.000001192 -0.000001260 15 6 -0.000000501 -0.000005358 -0.000002085 16 6 0.000000053 -0.000004952 0.000001754 17 1 -0.000000603 0.000003400 -0.000001763 18 1 0.000001658 -0.000001956 0.000001869 19 1 -0.000001625 -0.000002235 0.000000645 20 1 -0.000001063 -0.000000669 0.000000245 21 1 0.000000810 -0.000001199 -0.000000041 22 1 0.000000525 -0.000000711 0.000002398 23 1 -0.000003256 -0.000000952 0.000004192 24 1 0.000003569 -0.000002771 -0.000003657 25 1 0.000005854 0.000002717 0.000001565 26 1 0.000047961 0.000022286 -0.000076625 27 1 -0.000104176 0.000030669 -0.000007279 28 1 0.000013476 -0.000089147 0.000041182 29 1 -0.000002164 0.000000949 -0.000001530 30 1 0.000001852 0.000000143 -0.000000765 31 1 -0.000000880 -0.000001906 -0.000000756 32 1 -0.000002090 0.000003160 -0.000002143 33 1 0.000007140 -0.000000058 -0.000001934 34 1 0.000000760 -0.000001913 -0.000000880 35 8 -0.000007307 -0.000007231 -0.000015939 36 6 -0.000005520 -0.000003571 -0.000003528 37 6 0.000005200 0.000011511 0.000001238 38 6 0.000006049 0.000012193 0.000006184 39 8 -0.000002040 -0.000009552 0.000005680 40 1 0.000000122 -0.000001891 0.000000685 41 6 0.000003045 -0.000003552 -0.000002049 42 6 0.000002441 0.000001580 -0.000006154 43 6 0.000003114 -0.000001940 -0.000000463 44 6 -0.000005843 0.000001234 -0.000001209 45 1 0.000000895 0.000000919 -0.000001487 46 6 -0.000004669 -0.000000586 0.000001999 47 1 0.000002887 -0.000002371 0.000001753 48 6 -0.000003264 0.000000096 -0.000003073 49 1 -0.000002655 0.000001773 -0.000002010 50 1 -0.000001138 -0.000000958 0.000000799 51 1 -0.000005421 0.000001338 0.000000520 52 1 0.000000549 0.000002565 -0.000000867 53 6 0.000005765 0.000000587 0.000005359 54 6 0.000003077 -0.000001022 -0.000001784 55 6 0.000001397 0.000000647 -0.000003134 56 6 0.000002646 0.000003161 0.000004066 57 1 0.000000885 0.000000627 -0.000001444 58 6 -0.000000699 0.000001437 0.000004342 59 1 -0.000001835 -0.000000236 0.000003211 60 6 -0.000001291 0.000000114 -0.000003296 61 1 0.000001661 -0.000000166 -0.000001074 62 1 -0.000004835 -0.000001826 -0.000003676 63 1 0.000000351 -0.000000686 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104176 RMS 0.000014627 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 1 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11860 -0.00001 0.00019 0.00029 0.00037 Eigenvalues --- 0.00052 0.00064 0.00077 0.00081 0.00107 Eigenvalues --- 0.00118 0.00160 0.00179 0.00187 0.00244 Eigenvalues --- 0.00267 0.00271 0.00358 0.00402 0.00410 Eigenvalues --- 0.00565 0.00660 0.00804 0.00856 0.00867 Eigenvalues --- 0.01134 0.01245 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01709 0.01889 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03499 0.03854 0.04010 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08179 Eigenvalues --- 0.08594 0.08936 0.09183 0.09494 0.09622 Eigenvalues --- 0.09664 0.09910 0.10293 0.10319 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12461 0.12913 0.13011 Eigenvalues --- 0.13213 0.13811 0.14501 0.14792 0.15604 Eigenvalues --- 0.16138 0.17577 0.17647 0.18341 0.18466 Eigenvalues --- 0.18611 0.19763 0.20021 0.20480 0.20486 Eigenvalues --- 0.20583 0.21217 0.21975 0.22297 0.22567 Eigenvalues --- 0.23328 0.23623 0.24570 0.24901 0.25472 Eigenvalues --- 0.26250 0.26854 0.30109 0.30486 0.33145 Eigenvalues --- 0.34200 0.36000 0.37759 0.37831 0.40814 Eigenvalues --- 0.42785 0.43211 0.44177 0.44433 0.45955 Eigenvalues --- 0.48752 0.50554 0.53391 0.55317 0.56837 Eigenvalues --- 0.56938 0.58062 0.59980 0.61695 0.63111 Eigenvalues --- 0.64002 0.67062 0.68499 0.68678 0.69270 Eigenvalues --- 0.72245 0.74695 0.75895 0.76580 0.78198 Eigenvalues --- 0.78736 0.79383 0.79485 0.80257 0.81103 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85211 Eigenvalues --- 0.85630 0.85868 0.86851 0.87962 0.88595 Eigenvalues --- 0.89641 0.90111 0.90862 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02248 1.02901 1.10854 Eigenvalues --- 1.11013 1.13693 1.13797 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60961 0.51660 0.28119 -0.27284 -0.21404 Y36 Y37 Z36 X37 X35 1 -0.20293 -0.18691 -0.14976 -0.14954 -0.12224 RFO step: Lambda0=1.458971693D-10 Lambda=-1.18406725D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.042 TrRot= -0.000402 0.000639 -0.000158 1.850580 -0.000440 -1.850610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56256 0.00000 0.00000 0.00209 0.00197 -3.56059 Y1 3.50495 0.00000 0.00000 0.01282 0.01295 3.51790 Z1 1.46272 0.00000 0.00000 -0.01129 -0.00953 1.45320 X2 -5.34839 0.00000 0.00000 0.00384 0.00346 -5.34493 Y2 3.17105 0.00000 0.00000 0.01893 0.01995 3.19100 Z2 -0.51283 0.00000 0.00000 -0.01384 -0.01200 -0.52483 X3 -0.98534 0.00000 0.00000 0.00280 0.00252 -0.98282 Y3 3.25187 0.00000 0.00000 -0.00057 0.00003 3.25190 Z3 0.17541 0.00000 0.00000 -0.00619 -0.00486 0.17055 X4 -1.56830 0.00000 0.00000 0.00469 0.00409 -1.56421 Y4 2.50361 0.00000 0.00000 -0.01268 -0.01102 2.49259 Z4 -2.29780 0.00000 0.00000 -0.00298 -0.00189 -2.29969 X5 3.24599 0.00000 0.00000 0.00393 0.00354 3.24953 Y5 1.15427 -0.00001 0.00000 -0.00678 -0.00613 1.14814 Z5 -0.26064 0.00000 0.00000 0.01871 0.01865 -0.24200 X6 5.27338 -0.00001 0.00000 -0.00191 -0.00218 5.27119 Y6 0.01980 0.00000 0.00000 -0.00167 -0.00163 0.01816 Z6 1.03255 0.00000 0.00000 0.03261 0.03182 1.06437 X7 4.30002 0.00000 0.00000 0.00908 0.00867 4.30869 Y7 3.75382 0.00000 0.00000 -0.01163 -0.01071 3.74311 Z7 -0.97694 0.00000 0.00000 0.01019 0.01109 -0.96586 X8 5.88630 0.00000 0.00000 -0.00084 -0.00098 5.88532 Y8 4.27880 0.00000 0.00000 -0.00130 -0.00131 4.27749 Z8 1.11692 0.00000 0.00000 0.01516 0.01610 1.13301 X9 2.34656 0.00000 0.00000 0.01176 0.01136 2.35792 Y9 5.81143 0.00000 0.00000 -0.01365 -0.01249 5.79894 Z9 -1.38371 0.00000 0.00000 -0.01059 -0.00858 -1.39229 X10 0.22343 0.00000 0.00000 0.00671 0.00650 0.22993 Y10 5.64171 0.00000 0.00000 -0.00213 -0.00159 5.64012 Z10 0.24770 0.00000 0.00000 -0.01624 -0.01405 0.23366 X11 -4.00612 0.00000 0.00000 0.02278 0.02211 -3.98401 Y11 6.15284 0.00000 0.00000 -0.01516 -0.01282 6.14003 Z11 -3.72590 0.00000 0.00000 -0.03794 -0.03502 -3.76093 X12 -5.24710 0.00004 0.00000 0.00327 0.00234 -5.24477 Y12 1.68273 0.00006 0.00000 -0.01951 -0.01669 1.66604 Z12 -4.78488 0.00006 0.00000 0.00057 0.00175 -4.78313 X13 -4.06138 0.00000 0.00000 0.00918 0.00853 -4.05284 Y13 3.40759 0.00000 0.00000 -0.00707 -0.00510 3.40249 Z13 -2.84319 0.00000 0.00000 -0.01385 -0.01207 -2.85526 X14 7.00595 0.00000 0.00000 -0.00577 -0.00589 7.00006 Y14 1.94853 0.00000 0.00000 0.00174 0.00138 1.94992 Z14 1.83234 0.00000 0.00000 0.03314 0.03296 1.86530 X15 9.49985 0.00000 0.00000 0.00188 0.00159 9.50143 Y15 1.54016 -0.00001 0.00000 -0.00625 -0.00610 1.53405 Z15 0.45433 0.00000 0.00000 0.04926 0.04860 0.50293 X16 7.28400 0.00000 0.00000 -0.02172 -0.02149 7.26250 Y16 1.90337 0.00000 0.00000 0.01619 0.01462 1.91799 Z16 4.67977 0.00000 0.00000 0.03503 0.03480 4.71457 X17 -3.85117 0.00000 0.00000 -0.00659 -0.00659 -3.85775 Y17 2.03462 0.00000 0.00000 0.01589 0.01544 2.05005 Z17 2.87209 0.00000 0.00000 -0.00981 -0.00863 2.86346 X18 -3.72698 0.00000 0.00000 0.00880 0.00884 -3.71814 Y18 5.37255 0.00000 0.00000 0.01455 0.01432 5.38688 Z18 2.32768 0.00000 0.00000 -0.01399 -0.01142 2.31626 X19 2.79642 0.00000 0.00000 0.01104 0.01040 2.80682 Y19 0.04817 0.00000 0.00000 -0.01435 -0.01299 0.03519 Z19 -1.93673 0.00000 0.00000 0.02191 0.02142 -1.91531 X20 5.43671 0.00000 0.00000 0.01742 0.01680 5.45351 Y20 3.59605 0.00000 0.00000 -0.02172 -0.02010 3.57595 Z20 -2.70532 0.00000 0.00000 0.01650 0.01719 -2.68813 X21 3.19974 0.00000 0.00000 0.01099 0.01068 3.21043 Y21 7.65164 0.00000 0.00000 -0.01138 -0.01039 7.64125 Z21 -1.02978 0.00000 0.00000 -0.02043 -0.01774 -1.04752 X22 1.71792 0.00000 0.00000 0.01822 0.01758 1.73550 Y22 5.74087 0.00000 0.00000 -0.02693 -0.02492 5.71595 Z22 -3.35194 0.00000 0.00000 -0.01227 -0.01022 -3.36216 X23 -2.86467 0.00000 0.00000 0.02434 0.02346 -2.84121 Y23 6.32148 0.00000 0.00000 -0.03588 -0.03284 6.28863 Z23 -5.43723 0.00000 0.00000 -0.03900 -0.03616 -5.47339 X24 -3.20787 0.00000 0.00000 0.02827 0.02780 -3.18007 Y24 7.37430 0.00000 0.00000 -0.00687 -0.00516 7.36914 Z24 -2.27280 0.00000 0.00000 -0.04787 -0.04453 -2.31733 X25 -5.92843 0.00001 0.00000 0.02613 0.02542 -5.90301 Y25 6.77125 0.00000 0.00000 -0.00904 -0.00645 6.76480 Z25 -4.14923 0.00000 0.00000 -0.04408 -0.04066 -4.18990 X26 -4.23123 0.00005 0.00000 0.00927 0.00812 -4.22311 Y26 1.82967 0.00002 0.00000 -0.04441 -0.04087 1.78880 Z26 -6.57328 -0.00008 0.00000 0.00082 0.00193 -6.57136 X27 -7.21113 -0.00010 0.00000 0.00669 0.00573 -7.20540 Y27 2.22960 0.00003 0.00000 -0.00946 -0.00645 2.22315 Z27 -5.09348 -0.00001 0.00000 -0.00994 -0.00829 -5.10177 X28 -5.19499 0.00001 0.00000 -0.01152 -0.01243 -5.20742 Y28 -0.26301 -0.00009 0.00000 -0.01385 -0.01132 -0.27433 Z28 -4.12471 0.00004 0.00000 0.02204 0.02240 -4.10232 X29 10.24510 0.00000 0.00000 -0.00125 -0.00154 10.24356 Y29 -0.33206 0.00000 0.00000 -0.00423 -0.00430 -0.33636 Z29 0.89872 0.00000 0.00000 0.06317 0.06162 0.96034 X30 10.87745 0.00000 0.00000 -0.00090 -0.00108 10.87637 Y30 2.96094 0.00000 0.00000 -0.00373 -0.00388 2.95707 Z30 1.03913 0.00000 0.00000 0.04979 0.04956 1.08868 X31 9.23045 0.00000 0.00000 0.01342 0.01288 9.24332 Y31 1.66438 0.00000 0.00000 -0.01669 -0.01568 1.64870 Z31 -1.58773 0.00000 0.00000 0.04704 0.04646 -1.54127 X32 8.11171 0.00000 0.00000 -0.02709 -0.02684 8.08487 Y32 0.10850 0.00000 0.00000 0.01835 0.01650 0.12500 Z32 5.27295 0.00000 0.00000 0.04909 0.04801 5.32095 X33 5.41993 0.00001 0.00000 -0.02618 -0.02585 5.39408 Y33 2.11574 0.00000 0.00000 0.02283 0.02097 2.13670 Z33 5.52543 0.00000 0.00000 0.02353 0.02362 5.54905 X34 8.52286 0.00000 0.00000 -0.02343 -0.02308 8.49978 Y34 3.43548 0.00000 0.00000 0.01801 0.01615 3.45162 Z34 5.29493 0.00000 0.00000 0.03398 0.03425 5.32918 X35 1.21384 -0.00001 0.00000 -0.01548 -0.01536 1.19848 Y35 1.85257 -0.00001 0.00000 0.00716 0.00613 1.85871 Z35 3.84133 -0.00002 0.00000 0.00733 0.00781 3.84914 X36 -2.34709 -0.00001 0.00000 0.00684 0.00647 -2.34062 Y36 -3.99003 0.00000 0.00000 0.00799 0.00816 -3.98186 Z36 1.27535 0.00000 0.00000 -0.00068 -0.00224 1.27311 X37 -0.87918 0.00001 0.00000 -0.00713 -0.00774 -0.88692 Y37 -3.60457 0.00001 0.00000 0.00386 0.00489 -3.59968 Z37 -0.83395 0.00000 0.00000 -0.01120 -0.01277 -0.84672 X38 0.88234 0.00001 0.00000 -0.00391 -0.00410 0.87824 Y38 1.40972 0.00001 0.00000 0.00127 0.00128 1.41100 Z38 1.41854 0.00001 0.00000 0.00715 0.00748 1.42603 X39 -0.15977 0.00000 0.00000 -0.01070 -0.01086 -0.17063 Y39 -1.00948 -0.00001 0.00000 0.00272 0.00242 -1.00705 Z39 2.21468 0.00001 0.00000 0.00650 0.00594 2.22062 X40 -1.66334 0.00000 0.00000 -0.01555 -0.01631 -1.67965 Y40 -2.42828 0.00000 0.00000 0.00484 0.00651 -2.42177 Z40 -2.32378 0.00000 0.00000 -0.00585 -0.00683 -2.33061 X41 1.54779 0.00000 0.00000 -0.00878 -0.00950 1.53829 Y41 -4.78771 0.00000 0.00000 0.00855 0.00974 -4.77796 Z41 -1.38078 0.00000 0.00000 -0.02384 -0.02621 -1.40699 X42 2.94550 0.00000 0.00000 0.00380 0.00326 2.94877 Y42 -6.11950 0.00000 0.00000 0.01100 0.01139 -6.10811 Z42 0.42906 -0.00001 0.00000 -0.03148 -0.03458 0.39448 X43 2.53060 0.00000 0.00000 -0.02298 -0.02398 2.50662 Y43 -4.53513 0.00000 0.00000 0.01039 0.01259 -4.52255 Z43 -3.82315 0.00000 0.00000 -0.02975 -0.03213 -3.85527 X44 5.25590 -0.00001 0.00000 0.00168 0.00104 5.25694 Y44 -7.17411 0.00000 0.00000 0.01452 0.01511 -7.15899 Z44 -0.19986 0.00000 0.00000 -0.04498 -0.04880 -0.24866 X45 2.25161 0.00000 0.00000 0.01531 0.01501 2.26662 Y45 -6.30015 0.00000 0.00000 0.01079 0.01038 -6.28977 Z45 2.34580 0.00000 0.00000 -0.02731 -0.03040 2.31540 X46 4.84693 0.00000 0.00000 -0.02549 -0.02660 4.82033 Y46 -5.59442 0.00000 0.00000 0.01322 0.01562 -5.57880 Z46 -4.45056 0.00000 0.00000 -0.04327 -0.04638 -4.49694 X47 1.46505 0.00000 0.00000 -0.03252 -0.03366 1.43139 Y47 -3.49782 0.00000 0.00000 0.00952 0.01235 -3.48547 Z47 -5.23487 0.00000 0.00000 -0.02318 -0.02499 -5.25986 X48 6.21469 0.00000 0.00000 -0.01329 -0.01422 6.20047 Y48 -6.91421 0.00000 0.00000 0.01526 0.01686 -6.89735 Z48 -2.63848 0.00000 0.00000 -0.05085 -0.05468 -2.69316 X49 6.32708 0.00000 0.00000 0.01181 0.01131 6.33839 Y49 -8.19102 0.00000 0.00000 0.01665 0.01661 -8.17442 Z49 1.21831 0.00000 0.00000 -0.05112 -0.05550 1.16280 X50 5.58437 0.00000 0.00000 -0.03677 -0.03811 5.54626 Y50 -5.38394 0.00000 0.00000 0.01389 0.01707 -5.36687 Z50 -6.34893 0.00000 0.00000 -0.04761 -0.05071 -6.39964 X51 8.02772 -0.00001 0.00000 -0.01500 -0.01602 8.01171 Y51 -7.73702 0.00000 0.00000 0.01760 0.01935 -7.71767 Z51 -3.11853 0.00000 0.00000 -0.06138 -0.06578 -3.18431 X52 -1.58238 0.00000 0.00000 0.01303 0.01282 -1.56957 Y52 -5.10470 0.00000 0.00000 0.00421 0.00371 -5.10099 Z52 2.81517 0.00000 0.00000 -0.00660 -0.00872 2.80645 X53 -5.00713 0.00001 0.00000 0.00527 0.00495 -5.00218 Y53 -3.27704 0.00000 0.00000 0.00392 0.00406 -3.27298 Z53 1.51642 0.00001 0.00000 0.00978 0.00884 1.52527 X54 -5.95767 0.00000 0.00000 0.01762 0.01762 -5.94005 Y54 -2.59137 0.00000 0.00000 0.02194 0.02111 -2.57026 Z54 3.88609 0.00000 0.00000 0.00933 0.00880 3.89489 X55 -6.64333 0.00000 0.00000 -0.00683 -0.00740 -6.65073 Y55 -3.38125 0.00000 0.00000 -0.02042 -0.01936 -3.40060 Z55 -0.54981 0.00000 0.00000 0.02049 0.01970 -0.53011 X56 -8.47921 0.00000 0.00000 0.01679 0.01684 -8.46237 Y56 -1.93743 0.00000 0.00000 0.01507 0.01420 -1.92324 Z56 4.15856 0.00000 0.00000 0.01890 0.01896 4.17752 X57 -4.69578 0.00000 0.00000 0.02795 0.02814 -4.66764 Y57 -2.53728 0.00000 0.00000 0.04224 0.04069 -2.49660 Z57 5.49976 0.00000 0.00000 0.00070 0.00005 5.49982 X58 -9.17607 0.00000 0.00000 -0.00812 -0.00863 -9.18470 Y58 -2.75893 0.00000 0.00000 -0.02824 -0.02723 -2.78616 Z58 -0.26647 0.00000 0.00000 0.03069 0.03047 -0.23600 X59 -5.94758 0.00000 0.00000 -0.01531 -0.01612 -5.96370 Y59 -4.01854 0.00000 0.00000 -0.03256 -0.03075 -4.04929 Z59 -2.36783 0.00000 0.00000 0.02132 0.02017 -2.34766 X60 -10.09257 0.00000 0.00000 0.00379 0.00359 -10.08898 Y60 -2.01747 0.00000 0.00000 -0.01026 -0.01021 -2.02768 Z60 2.08008 0.00000 0.00000 0.02968 0.02989 2.10997 X61 -9.19485 0.00000 0.00000 0.02633 0.02662 -9.16823 Y61 -1.37648 0.00000 0.00000 0.02960 0.02797 -1.34851 Z61 5.99331 0.00000 0.00000 0.01827 0.01866 6.01197 X62 -10.43338 0.00000 0.00000 -0.01785 -0.01856 -10.45195 Y62 -2.85710 0.00000 0.00000 -0.04785 -0.04612 -2.90322 Z62 -1.87952 0.00000 0.00000 0.03923 0.03911 -1.84041 X63 -12.06799 0.00000 0.00000 0.00323 0.00307 -12.06492 Y63 -1.52285 0.00000 0.00000 -0.01586 -0.01586 -1.53871 Z63 2.29873 0.00000 0.00000 0.03760 0.03825 2.33699 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.065779 0.001800 NO RMS Displacement 0.021773 0.001200 NO Predicted change in Energy=-1.135476D-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 -1.874449 -1.879577 -0.744998 2 8 0 -2.820518 -1.697556 0.298529 3 6 0 -0.511715 -1.722987 -0.066982 4 8 0 -0.822618 -1.305517 1.234528 5 6 0 1.722108 -0.595654 0.138567 6 8 0 2.789553 -0.001482 -0.559634 7 6 0 2.289140 -1.960831 0.540201 8 8 0 3.125910 -2.254035 -0.565916 9 6 0 1.262113 -3.050854 0.779304 10 8 0 0.136430 -2.983856 -0.083127 11 6 0 -2.094115 -3.231724 2.032079 12 6 0 -2.773696 -0.860654 2.541119 13 6 0 -2.137381 -1.789735 1.533708 14 6 0 3.709962 -1.024597 -0.969139 15 6 0 5.031830 -0.788359 -0.250016 16 6 0 3.850169 -1.026902 -2.476875 17 1 0 -2.034908 -1.113546 -1.501604 18 1 0 -1.952412 -2.874946 -1.188687 19 1 0 1.484048 0.003740 1.015989 20 1 0 2.893642 -1.857299 1.450872 21 1 0 1.718315 -4.025796 0.610140 22 1 0 0.931550 -2.994847 1.820753 23 1 0 -1.489834 -3.295345 2.939761 24 1 0 -1.664699 -3.890012 1.277184 25 1 0 -3.108139 -3.564434 2.262540 26 1 0 -2.233624 -0.910397 3.488655 27 1 0 -3.809875 -1.158446 2.712707 28 1 0 -2.758763 0.161386 2.167341 29 1 0 5.419784 0.200109 -0.504769 30 1 0 5.763488 -1.541730 -0.549381 31 1 0 4.894535 -0.835435 0.832316 32 1 0 4.280865 -0.080228 -2.809879 33 1 0 2.862452 -1.153446 -2.917760 34 1 0 4.509289 -1.839372 -2.790799 35 8 0 0.640681 -1.005682 -2.022160 36 6 0 -1.248945 2.093246 -0.701541 37 6 0 -0.479725 1.909710 0.423467 38 6 0 0.468823 -0.752722 -0.743293 39 8 0 -0.092256 0.518378 -1.181113 40 1 0 -0.896811 1.294695 1.216499 41 6 0 0.800209 2.543557 0.712810 42 6 0 1.543940 3.238556 -0.249047 43 6 0 1.312086 2.428095 2.010503 44 6 0 2.762237 3.805259 0.084980 45 1 0 1.183440 3.319441 -1.267046 46 6 0 2.533295 2.997642 2.343717 47 1 0 0.745167 1.886292 2.760463 48 6 0 3.261011 3.686411 1.380706 49 1 0 3.332504 4.335574 -0.668462 50 1 0 2.917056 2.900732 3.352310 51 1 0 4.217034 4.128728 1.635691 52 1 0 -0.843147 2.676754 -1.520344 53 6 0 -2.655350 1.709290 -0.831241 54 6 0 -3.148593 1.318412 -2.080608 55 6 0 -3.529075 1.786770 0.254670 56 6 0 -4.481467 0.967345 -2.226798 57 1 0 -2.474277 1.271622 -2.928721 58 6 0 -4.868192 1.452831 0.102172 59 1 0 -3.168147 2.144537 1.212175 60 6 0 -5.343526 1.032706 -1.134275 61 1 0 -4.852543 0.648548 -3.193770 62 1 0 -5.539890 1.522593 0.949710 63 1 0 -6.387718 0.767117 -1.251890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1873491 0.1206239 0.0957100 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 3837.8907245064 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 = 3837.8263527106 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= 0.999996 0.002241 0.000016 -0.001448 Ang= 0.31 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= 45630000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3895. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3895 142. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3895. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 3639 320. Error on total polarization charges = 0.01490 SCF Done: E(RwB97XD) = -1535.15242941 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.000012544 -0.000007056 -0.000001843 2 8 -0.000002811 -0.000031299 -0.000054503 3 6 0.000010393 0.000001402 0.000006398 4 8 -0.000027281 0.000036447 0.000032138 5 6 -0.000000207 -0.000003585 0.000005466 6 8 -0.000019302 -0.000002903 0.000016500 7 6 0.000009860 0.000004101 0.000007023 8 8 0.000014429 -0.000032283 -0.000023318 9 6 0.000013005 -0.000007853 -0.000006336 10 8 0.000020681 -0.000021671 -0.000018934 11 6 0.000020123 -0.000029285 0.000008196 12 6 -0.000070708 -0.000155032 -0.000129490 13 6 -0.000000588 0.000010776 0.000012046 14 6 -0.000000120 0.000005591 -0.000002765 15 6 -0.000018990 -0.000003979 -0.000013446 16 6 -0.000012691 -0.000011331 -0.000022969 17 1 0.000003791 0.000021422 -0.000007342 18 1 0.000004944 -0.000003127 -0.000001550 19 1 0.000004208 0.000013317 0.000015637 20 1 -0.000015664 0.000008309 0.000028021 21 1 -0.000000692 -0.000017347 -0.000003193 22 1 0.000009596 -0.000000514 0.000035220 23 1 -0.000029889 -0.000001839 0.000050696 24 1 -0.000010927 -0.000016689 -0.000015409 25 1 0.000000613 -0.000007810 0.000004012 26 1 -0.000157572 -0.000034597 0.000254042 27 1 0.000233716 -0.000086621 0.000017000 28 1 -0.000030305 0.000294613 -0.000120000 29 1 -0.000015654 0.000025152 -0.000008533 30 1 -0.000004384 -0.000005382 -0.000008421 31 1 0.000003450 -0.000002205 0.000043168 32 1 -0.000013538 0.000022380 -0.000015479 33 1 0.000009674 -0.000004657 -0.000013480 34 1 0.000002163 -0.000002290 -0.000007624 35 8 0.000026875 0.000019127 -0.000068548 36 6 0.000035435 0.000020687 -0.000049568 37 6 -0.000017149 -0.000040083 0.000010492 38 6 0.000004183 0.000006574 0.000015804 39 8 0.000019541 0.000014251 0.000018884 40 1 0.000007282 -0.000016235 0.000012471 41 6 -0.000003050 0.000002021 -0.000001825 42 6 0.000010849 -0.000004550 -0.000006379 43 6 0.000008593 -0.000004827 0.000013018 44 6 -0.000008830 0.000009742 -0.000015831 45 1 0.000006337 0.000000974 -0.000027165 46 6 -0.000012956 -0.000001466 0.000013867 47 1 0.000011732 -0.000010429 0.000018413 48 6 -0.000020726 0.000005001 0.000013740 49 1 -0.000012429 0.000009856 -0.000016318 50 1 -0.000010722 -0.000003012 0.000031064 51 1 -0.000019694 0.000007897 0.000009454 52 1 -0.000014394 -0.000007463 -0.000014877 53 6 -0.000082934 0.000002948 -0.000053150 54 6 0.000012339 -0.000008252 -0.000024454 55 6 0.000050986 0.000005563 0.000085497 56 6 -0.000062635 0.000002498 -0.000087816 57 1 -0.000062813 -0.000006751 -0.000088262 58 6 0.000023459 0.000052201 0.000026876 59 1 0.000001938 0.000009357 0.000038459 60 6 0.000079135 -0.000013182 0.000049489 61 1 0.000000752 -0.000013932 -0.000059373 62 1 0.000065368 0.000010058 0.000088863 63 1 0.000021658 -0.000002724 0.000006249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294613 RMS 0.000047257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 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 4 6 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11861 0.00004 0.00017 0.00029 0.00036 Eigenvalues --- 0.00054 0.00064 0.00076 0.00081 0.00106 Eigenvalues --- 0.00118 0.00159 0.00178 0.00187 0.00244 Eigenvalues --- 0.00267 0.00271 0.00358 0.00402 0.00410 Eigenvalues --- 0.00565 0.00660 0.00804 0.00856 0.00867 Eigenvalues --- 0.01134 0.01246 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01708 0.01888 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03390 0.03499 0.03854 0.04011 Eigenvalues --- 0.04483 0.04651 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05471 Eigenvalues --- 0.05612 0.05857 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07520 0.08179 Eigenvalues --- 0.08594 0.08936 0.09183 0.09494 0.09623 Eigenvalues --- 0.09664 0.09910 0.10293 0.10319 0.10349 Eigenvalues --- 0.10502 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12008 0.12461 0.12914 0.13011 Eigenvalues --- 0.13213 0.13811 0.14501 0.14792 0.15605 Eigenvalues --- 0.16138 0.17577 0.17647 0.18341 0.18466 Eigenvalues --- 0.18611 0.19763 0.20021 0.20480 0.20486 Eigenvalues --- 0.20583 0.21217 0.21976 0.22297 0.22568 Eigenvalues --- 0.23327 0.23623 0.24570 0.24902 0.25472 Eigenvalues --- 0.26250 0.26853 0.30109 0.30486 0.33145 Eigenvalues --- 0.34200 0.36000 0.37758 0.37830 0.40812 Eigenvalues --- 0.42786 0.43212 0.44178 0.44434 0.45955 Eigenvalues --- 0.48753 0.50553 0.53391 0.55317 0.56837 Eigenvalues --- 0.56938 0.58062 0.59980 0.61695 0.63111 Eigenvalues --- 0.64001 0.67061 0.68499 0.68678 0.69270 Eigenvalues --- 0.72245 0.74695 0.75895 0.76580 0.78199 Eigenvalues --- 0.78736 0.79384 0.79485 0.80257 0.81103 Eigenvalues --- 0.82763 0.83998 0.84121 0.84874 0.85209 Eigenvalues --- 0.85630 0.85864 0.86852 0.87961 0.88594 Eigenvalues --- 0.89642 0.90112 0.90863 0.93467 0.94751 Eigenvalues --- 0.97905 1.01861 1.02248 1.02901 1.10853 Eigenvalues --- 1.11012 1.13694 1.13798 1.26829 1.30621 Eigenvalues --- 1.30763 1.30946 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60969 0.51662 0.28114 -0.27263 -0.21397 Y36 Y37 Z36 X37 X35 1 -0.20305 -0.18682 -0.14987 -0.14956 -0.12218 RFO step: Lambda0=4.101835163D-09 Lambda=-6.18480843D-06. Linear search not attempted -- option 19 set. TrRot= 0.000375 -0.000544 0.000120 -1.252209 -0.000371 1.252240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56059 0.00001 0.00000 -0.00151 -0.00142 -3.56201 Y1 3.51790 -0.00001 0.00000 -0.00967 -0.00981 3.50809 Z1 1.45320 0.00000 0.00000 0.01103 0.00950 1.46269 X2 -5.34493 0.00000 0.00000 -0.00389 -0.00355 -5.34847 Y2 3.19100 -0.00003 0.00000 -0.01541 -0.01630 3.17470 Z2 -0.52483 -0.00005 0.00000 0.01410 0.01248 -0.51235 X3 -0.98282 0.00001 0.00000 -0.00269 -0.00244 -0.98526 Y3 3.25190 0.00000 0.00000 0.00082 0.00031 3.25221 Z3 0.17055 0.00001 0.00000 0.00567 0.00452 0.17508 X4 -1.56421 -0.00003 0.00000 -0.00553 -0.00497 -1.56918 Y4 2.49259 0.00004 0.00000 0.01115 0.00975 2.50233 Z4 -2.29969 0.00003 0.00000 0.00324 0.00229 -2.29740 X5 3.24953 0.00000 0.00000 -0.00398 -0.00361 3.24592 Y5 1.14814 0.00000 0.00000 0.00529 0.00476 1.15290 Z5 -0.24200 0.00001 0.00000 -0.01608 -0.01599 -0.25799 X6 5.27119 -0.00002 0.00000 0.00076 0.00101 5.27221 Y6 0.01816 0.00000 0.00000 0.00081 0.00079 0.01896 Z6 1.06437 0.00002 0.00000 -0.02773 -0.02700 1.03737 X7 4.30869 0.00001 0.00000 -0.00795 -0.00758 4.30111 Y7 3.74311 0.00000 0.00000 0.00903 0.00828 3.75138 Z7 -0.96586 0.00001 0.00000 -0.00945 -0.01016 -0.97601 X8 5.88532 0.00001 0.00000 0.00096 0.00108 5.88639 Y8 4.27749 -0.00003 0.00000 0.00036 0.00039 4.27788 Z8 1.13301 -0.00002 0.00000 -0.01412 -0.01482 1.11819 X9 2.35792 0.00001 0.00000 -0.01000 -0.00964 2.34828 Y9 5.79894 -0.00001 0.00000 0.01089 0.00993 5.80887 Z9 -1.39229 -0.00001 0.00000 0.00818 0.00653 -1.38576 X10 0.22993 0.00002 0.00000 -0.00528 -0.00511 0.22482 Y10 5.64012 -0.00002 0.00000 0.00180 0.00135 5.64147 Z10 0.23366 -0.00002 0.00000 0.01359 0.01175 0.24540 X11 -3.98401 0.00002 0.00000 -0.02086 -0.02025 -4.00426 Y11 6.14003 -0.00003 0.00000 0.01374 0.01175 6.15178 Z11 -3.76093 0.00001 0.00000 0.03443 0.03192 -3.72901 X12 -5.24477 -0.00007 0.00000 -0.00571 -0.00484 -5.24960 Y12 1.66604 -0.00016 0.00000 0.01792 0.01553 1.68157 Z12 -4.78313 -0.00013 0.00000 0.00178 0.00070 -4.78243 X13 -4.05284 0.00000 0.00000 -0.00946 -0.00886 -4.06171 Y13 3.40249 0.00001 0.00000 0.00682 0.00515 3.40764 Z13 -2.85526 0.00001 0.00000 0.01364 0.01208 -2.84318 X14 7.00006 0.00000 0.00000 0.00465 0.00475 7.00481 Y14 1.94992 0.00001 0.00000 -0.00230 -0.00198 1.94793 Z14 1.86530 0.00000 0.00000 -0.02902 -0.02877 1.83653 X15 9.50143 -0.00002 0.00000 -0.00225 -0.00197 9.49946 Y15 1.53405 0.00000 0.00000 0.00349 0.00340 1.53745 Z15 0.50293 -0.00001 0.00000 -0.04306 -0.04238 0.46055 X16 7.26250 -0.00001 0.00000 0.01867 0.01844 7.28095 Y16 1.91799 -0.00001 0.00000 -0.01388 -0.01255 1.90544 Z16 4.71457 -0.00002 0.00000 -0.03070 -0.03040 4.68416 X17 -3.85775 0.00000 0.00000 0.00621 0.00619 -3.85157 Y17 2.05005 0.00002 0.00000 -0.01160 -0.01125 2.03881 Z17 2.86346 -0.00001 0.00000 0.01051 0.00946 2.87292 X18 -3.71814 0.00000 0.00000 -0.00647 -0.00654 -3.72468 Y18 5.38688 0.00000 0.00000 -0.01076 -0.01060 5.37628 Z18 2.31626 0.00000 0.00000 0.01264 0.01043 2.32669 X19 2.80682 0.00000 0.00000 -0.01033 -0.00973 2.79709 Y19 0.03519 0.00001 0.00000 0.01156 0.01042 0.04561 Z19 -1.91531 0.00002 0.00000 -0.01857 -0.01814 -1.93345 X20 5.45351 -0.00002 0.00000 -0.01541 -0.01483 5.43868 Y20 3.57595 0.00001 0.00000 0.01712 0.01579 3.59174 Z20 -2.68813 0.00003 0.00000 -0.01498 -0.01550 -2.70363 X21 3.21043 0.00000 0.00000 -0.00899 -0.00873 3.20170 Y21 7.64125 -0.00002 0.00000 0.00892 0.00811 7.64936 Z21 -1.04752 0.00000 0.00000 0.01582 0.01362 -1.03390 X22 1.73550 0.00001 0.00000 -0.01603 -0.01544 1.72006 Y22 5.71595 0.00000 0.00000 0.02173 0.02006 5.73601 Z22 -3.36216 0.00004 0.00000 0.00983 0.00813 -3.35403 X23 -2.84121 -0.00003 0.00000 -0.02305 -0.02224 -2.86345 Y23 6.28863 0.00000 0.00000 0.03124 0.02869 6.31733 Z23 -5.47339 0.00005 0.00000 0.03481 0.03237 -5.44102 X24 -3.18007 -0.00001 0.00000 -0.02443 -0.02402 -3.20408 Y24 7.36914 -0.00002 0.00000 0.00634 0.00489 7.37403 Z24 -2.31733 -0.00002 0.00000 0.04251 0.03966 -2.27767 X25 -5.90301 0.00000 0.00000 -0.02376 -0.02311 -5.92612 Y25 6.76480 -0.00001 0.00000 0.00904 0.00685 6.77165 Z25 -4.18990 0.00000 0.00000 0.04069 0.03774 -4.15216 X26 -4.22311 -0.00016 0.00000 -0.01269 -0.01160 -4.23471 Y26 1.78880 -0.00003 0.00000 0.04040 0.03741 1.82622 Z26 -6.57136 0.00025 0.00000 0.00053 -0.00049 -6.57185 X27 -7.20540 0.00023 0.00000 -0.00929 -0.00839 -7.21379 Y27 2.22315 -0.00009 0.00000 0.00882 0.00626 2.22941 Z27 -5.10177 0.00002 0.00000 0.01307 0.01156 -5.09020 X28 -5.20742 -0.00003 0.00000 0.00833 0.00919 -5.19823 Y28 -0.27433 0.00029 0.00000 0.01280 0.01064 -0.26369 Z28 -4.10232 -0.00012 0.00000 -0.01733 -0.01772 -4.12003 X29 10.24356 -0.00002 0.00000 0.00005 0.00033 10.24389 Y29 -0.33636 0.00003 0.00000 0.00178 0.00187 -0.33449 Z29 0.96034 -0.00001 0.00000 -0.05439 -0.05296 0.90737 X30 10.87637 0.00000 0.00000 0.00057 0.00073 10.87710 Y30 2.95707 -0.00001 0.00000 0.00125 0.00141 2.95847 Z30 1.08868 -0.00001 0.00000 -0.04433 -0.04399 1.04470 X31 9.24332 0.00000 0.00000 -0.01248 -0.01197 9.23135 Y31 1.64870 0.00000 0.00000 0.01168 0.01087 1.65957 Z31 -1.54127 0.00004 0.00000 -0.04113 -0.04052 -1.58179 X32 8.08487 -0.00001 0.00000 0.02255 0.02231 8.10718 Y32 0.12500 0.00002 0.00000 -0.01587 -0.01430 0.11070 Z32 5.32095 -0.00002 0.00000 -0.04230 -0.04128 5.27968 X33 5.39408 0.00001 0.00000 0.02272 0.02239 5.41647 Y33 2.13670 0.00000 0.00000 -0.01853 -0.01695 2.11975 Z33 5.54905 -0.00001 0.00000 -0.02068 -0.02068 5.52837 X34 8.49978 0.00000 0.00000 0.02087 0.02052 8.52030 Y34 3.45162 0.00000 0.00000 -0.01578 -0.01419 3.43743 Z34 5.32918 -0.00001 0.00000 -0.03046 -0.03056 5.29862 X35 1.19848 0.00003 0.00000 0.01323 0.01310 1.21158 Y35 1.85871 0.00002 0.00000 -0.00584 -0.00499 1.85371 Z35 3.84914 -0.00007 0.00000 -0.00633 -0.00672 3.84242 X36 -2.34062 0.00004 0.00000 -0.00506 -0.00471 -2.34533 Y36 -3.98186 0.00002 0.00000 -0.00628 -0.00644 -3.98831 Z36 1.27311 -0.00005 0.00000 -0.00012 0.00113 1.27424 X37 -0.88692 -0.00002 0.00000 0.00704 0.00762 -0.87930 Y37 -3.59968 -0.00004 0.00000 -0.00347 -0.00434 -3.60402 Z37 -0.84672 0.00001 0.00000 0.00889 0.01018 -0.83655 X38 0.87824 0.00000 0.00000 0.00297 0.00314 0.88138 Y38 1.41100 0.00001 0.00000 -0.00099 -0.00101 1.40999 Z38 1.42603 0.00002 0.00000 -0.00606 -0.00633 1.41969 X39 -0.17063 0.00002 0.00000 0.00886 0.00901 -0.16162 Y39 -1.00705 0.00001 0.00000 -0.00216 -0.00193 -1.00898 Z39 2.22062 0.00002 0.00000 -0.00519 -0.00473 2.21588 X40 -1.67965 0.00001 0.00000 0.01446 0.01518 -1.66447 Y40 -2.42177 -0.00002 0.00000 -0.00460 -0.00601 -2.42778 Z40 -2.33061 0.00001 0.00000 0.00397 0.00475 -2.32586 X41 1.53829 0.00000 0.00000 0.00856 0.00924 1.54753 Y41 -4.77796 0.00000 0.00000 -0.00746 -0.00845 -4.78641 Z41 -1.40699 0.00000 0.00000 0.02049 0.02247 -1.38452 X42 2.94877 0.00001 0.00000 -0.00250 -0.00199 2.94678 Y42 -6.10811 0.00000 0.00000 -0.00897 -0.00927 -6.11738 Z42 0.39448 -0.00001 0.00000 0.02767 0.03029 0.42477 X43 2.50662 0.00001 0.00000 0.02121 0.02217 2.52879 Y43 -4.52255 0.00000 0.00000 -0.00959 -0.01140 -4.53395 Z43 -3.85527 0.00001 0.00000 0.02570 0.02771 -3.82756 X44 5.25694 -0.00001 0.00000 -0.00052 0.00010 5.25703 Y44 -7.15899 0.00001 0.00000 -0.01199 -0.01245 -7.17144 Z44 -0.24866 -0.00002 0.00000 0.04001 0.04326 -0.20539 X45 2.26662 0.00001 0.00000 -0.01272 -0.01242 2.25420 Y45 -6.28977 0.00000 0.00000 -0.00827 -0.00792 -6.29769 Z45 2.31540 -0.00003 0.00000 0.02399 0.02660 2.34199 X46 4.82033 -0.00001 0.00000 0.02352 0.02458 4.84491 Y46 -5.57880 0.00000 0.00000 -0.01204 -0.01401 -5.59280 Z46 -4.49694 0.00001 0.00000 0.03806 0.04071 -4.45623 X47 1.43139 0.00001 0.00000 0.02964 0.03073 1.46212 Y47 -3.48547 -0.00001 0.00000 -0.00927 -0.01161 -3.49709 Z47 -5.25986 0.00002 0.00000 0.01959 0.02111 -5.23875 X48 6.20047 -0.00002 0.00000 0.01275 0.01365 6.21412 Y48 -6.89735 0.00001 0.00000 -0.01321 -0.01450 -6.91185 Z48 -2.69316 0.00001 0.00000 0.04519 0.04846 -2.64470 X49 6.33839 -0.00001 0.00000 -0.00942 -0.00893 6.32945 Y49 -8.17442 0.00001 0.00000 -0.01333 -0.01326 -8.18767 Z49 1.16280 -0.00002 0.00000 0.04575 0.04949 1.21230 X50 5.54626 -0.00001 0.00000 0.03356 0.03484 5.58110 Y50 -5.36687 0.00000 0.00000 -0.01307 -0.01568 -5.38255 Z50 -6.39964 0.00003 0.00000 0.04190 0.04456 -6.35508 X51 8.01171 -0.00002 0.00000 0.01435 0.01533 8.02704 Y51 -7.71767 0.00001 0.00000 -0.01522 -0.01662 -7.73429 Z51 -3.18431 0.00001 0.00000 0.05481 0.05859 -3.12572 X52 -1.56957 -0.00001 0.00000 -0.01072 -0.01052 -1.58008 Y52 -5.10099 -0.00001 0.00000 -0.00308 -0.00268 -5.10367 Z52 2.80645 -0.00001 0.00000 0.00509 0.00682 2.81328 X53 -5.00218 -0.00008 0.00000 -0.00383 -0.00353 -5.00571 Y53 -3.27298 0.00000 0.00000 -0.00293 -0.00309 -3.27607 Z53 1.52527 -0.00005 0.00000 -0.00966 -0.00897 1.51630 X54 -5.94005 0.00001 0.00000 -0.01476 -0.01476 -5.95481 Y54 -2.57026 -0.00001 0.00000 -0.01746 -0.01682 -2.58708 Z54 3.89489 -0.00002 0.00000 -0.00976 -0.00942 3.88548 X55 -6.65073 0.00005 0.00000 0.00684 0.00738 -6.64335 Y55 -3.40060 0.00001 0.00000 0.01676 0.01582 -3.38479 Z55 -0.53011 0.00009 0.00000 -0.01887 -0.01833 -0.54844 X56 -8.46237 -0.00006 0.00000 -0.01417 -0.01422 -8.47659 Y56 -1.92324 0.00000 0.00000 -0.01196 -0.01130 -1.93453 Z56 4.17752 -0.00009 0.00000 -0.01845 -0.01863 4.15889 X57 -4.66764 -0.00006 0.00000 -0.02377 -0.02396 -4.69159 Y57 -2.49660 -0.00001 0.00000 -0.03389 -0.03265 -2.52924 Z57 5.49982 -0.00009 0.00000 -0.00237 -0.00190 5.49792 X58 -9.18470 0.00002 0.00000 0.00786 0.00835 -9.17635 Y58 -2.78616 0.00005 0.00000 0.02329 0.02237 -2.76379 Z58 -0.23600 0.00003 0.00000 -0.02813 -0.02810 -0.26411 X59 -5.96370 0.00000 0.00000 0.01437 0.01515 -5.94855 Y59 -4.04929 0.00001 0.00000 0.02644 0.02488 -4.02441 Z59 -2.34766 0.00004 0.00000 -0.01919 -0.01835 -2.36600 X60 -10.08898 0.00008 0.00000 -0.00278 -0.00258 -10.09156 Y60 -2.02768 -0.00001 0.00000 0.00860 0.00848 -2.01920 Z60 2.10997 0.00005 0.00000 -0.02774 -0.02808 2.08189 X61 -9.16823 0.00000 0.00000 -0.02265 -0.02292 -9.19115 Y61 -1.34851 -0.00001 0.00000 -0.02378 -0.02250 -1.37101 Z61 6.01197 -0.00006 0.00000 -0.01827 -0.01873 5.99324 X62 -10.45195 0.00007 0.00000 0.01641 0.01709 -10.43485 Y62 -2.90322 0.00001 0.00000 0.03918 0.03765 -2.86556 Z62 -1.84041 0.00009 0.00000 -0.03548 -0.03557 -1.87598 X63 -12.06492 0.00002 0.00000 -0.00240 -0.00225 -12.06717 Y63 -1.53871 0.00000 0.00000 0.01310 0.01299 -1.52572 Z63 2.33699 0.00001 0.00000 -0.03492 -0.03567 2.30132 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.058590 0.001800 NO RMS Displacement 0.019117 0.001200 NO Predicted change in Energy=-3.200732D-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 -1.880631 -1.866420 -0.758614 2 8 0 -2.827549 -1.682914 0.283899 3 6 0 -0.518143 -1.721942 -0.076961 4 8 0 -0.829490 -1.314302 1.227526 5 6 0 1.718149 -0.604024 0.144862 6 8 0 2.789834 -0.007625 -0.544697 7 6 0 2.279187 -1.974422 0.537548 8 8 0 3.119941 -2.260906 -0.567236 9 6 0 1.247988 -3.063565 0.762836 10 8 0 0.125075 -2.985122 -0.102320 11 6 0 -2.114599 -3.241648 2.000689 12 6 0 -2.779525 -0.872779 2.536526 13 6 0 -2.147726 -1.793772 1.519107 14 6 0 3.709444 -1.030020 -0.957573 15 6 0 5.028251 -0.803424 -0.229927 16 6 0 3.857203 -1.020491 -2.464452 17 1 0 -2.034766 -1.095863 -1.511871 18 1 0 -1.963986 -2.859205 -1.207181 19 1 0 1.478338 -0.010813 1.026017 20 1 0 2.879947 -1.880531 1.451644 21 1 0 1.701988 -4.038094 0.585733 22 1 0 0.914299 -3.016576 1.803651 23 1 0 -1.511727 -3.319902 2.908045 24 1 0 -1.688858 -3.894226 1.238872 25 1 0 -3.131115 -3.569966 2.226376 26 1 0 -2.243356 -0.939765 3.484675 27 1 0 -3.818457 -1.163575 2.700802 28 1 0 -2.754252 0.153536 2.176969 29 1 0 5.420229 0.185927 -0.474670 30 1 0 5.759294 -1.556450 -0.531602 31 1 0 4.885309 -0.858833 0.851204 32 1 0 4.292649 -0.072591 -2.787466 33 1 0 2.871318 -1.140051 -2.911255 34 1 0 4.515219 -1.832541 -2.781724 35 8 0 0.644882 -0.996415 -2.022806 36 6 0 -1.245788 2.102668 -0.693168 37 6 0 -0.470797 1.910911 0.426414 38 6 0 0.468189 -0.750709 -0.743069 39 8 0 -0.086137 0.524347 -1.176272 40 1 0 -0.885774 1.294512 1.219525 41 6 0 0.811699 2.542026 0.712269 42 6 0 1.551639 3.239541 -0.250524 43 6 0 1.329812 2.421000 2.006769 44 6 0 2.772547 3.802990 0.079354 45 1 0 1.186062 3.325182 -1.266278 46 6 0 2.553817 2.986987 2.335837 47 1 0 0.765749 1.877651 2.757728 48 6 0 3.277879 3.678148 1.371896 49 1 0 3.339680 4.335398 -0.674945 50 1 0 2.942517 2.885463 3.342037 51 1 0 4.235972 4.117746 1.623645 52 1 0 -0.841251 2.686600 -1.512317 53 6 0 -2.652612 1.721488 -0.819476 54 6 0 -3.152632 1.344725 -2.070478 55 6 0 -3.520561 1.786698 0.271636 56 6 0 -4.486163 0.995147 -2.213576 57 1 0 -2.483148 1.308098 -2.922708 58 6 0 -4.860057 1.453751 0.122604 59 1 0 -3.154721 2.134467 1.230828 60 6 0 -5.342095 1.047717 -1.115856 61 1 0 -4.862538 0.687548 -3.182019 62 1 0 -5.527100 1.513629 0.974327 63 1 0 -6.386822 0.783212 -1.230811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876424 0.1207068 0.0955492 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 3838.2192081925 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 = 3838.1548141854 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= 0.999997 -0.001880 0.000015 0.001430 Ang= -0.27 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= 45489708. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3881. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3894 422. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3881. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3851 2254. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243111 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 -0.000000665 -0.000000323 0.000000310 2 8 0.000006249 0.000012539 0.000010206 3 6 -0.000002161 -0.000000611 -0.000000950 4 8 0.000003206 -0.000003606 -0.000003256 5 6 -0.000000945 0.000000500 -0.000001142 6 8 0.000004654 -0.000002640 -0.000003864 7 6 -0.000000239 -0.000000330 -0.000001864 8 8 0.000000177 0.000001425 0.000001259 9 6 -0.000000777 0.000000599 0.000001440 10 8 -0.000000300 0.000005089 0.000003359 11 6 -0.000000542 0.000004705 0.000000919 12 6 0.000000416 0.000009321 0.000000302 13 6 0.000002450 0.000001525 0.000000487 14 6 0.000000867 -0.000003229 -0.000000580 15 6 0.000003117 -0.000001655 -0.000000574 16 6 0.000003604 -0.000001014 0.000000762 17 1 -0.000000218 -0.000001005 0.000000247 18 1 -0.000000032 0.000001168 0.000001507 19 1 -0.000001147 -0.000001041 -0.000002402 20 1 0.000001666 -0.000001138 -0.000004143 21 1 0.000000316 0.000001547 0.000000608 22 1 -0.000001231 0.000000411 -0.000003772 23 1 0.000004082 0.000001088 -0.000005807 24 1 0.000002174 0.000004634 0.000004376 25 1 -0.000001361 0.000002997 0.000000694 26 1 0.000003008 0.000004473 -0.000006767 27 1 -0.000007579 0.000002495 0.000001380 28 1 0.000002201 -0.000016393 0.000004744 29 1 0.000002035 -0.000004688 -0.000000490 30 1 0.000001069 -0.000000813 -0.000000533 31 1 -0.000000559 -0.000000524 -0.000006976 32 1 0.000003317 -0.000006056 0.000001398 33 1 -0.000002062 -0.000000768 0.000001407 34 1 0.000001829 -0.000000212 0.000000031 35 8 -0.000002549 -0.000003397 0.000013441 36 6 0.000004406 -0.000000676 0.000011641 37 6 -0.000002415 -0.000004686 -0.000005250 38 6 0.000000744 -0.000007913 -0.000003213 39 8 0.000000338 0.000007950 -0.000003860 40 1 -0.000000128 0.000002704 -0.000001246 41 6 -0.000003087 0.000001317 0.000002477 42 6 -0.000004536 0.000000813 -0.000001126 43 6 -0.000002853 0.000001049 -0.000003964 44 6 0.000000203 -0.000003212 0.000001873 45 1 -0.000002323 0.000000109 0.000003908 46 6 0.000001107 -0.000002131 -0.000001634 47 1 -0.000000410 -0.000000024 -0.000000384 48 6 -0.000000512 -0.000000673 -0.000004729 49 1 -0.000000136 -0.000000833 0.000000780 50 1 0.000001486 -0.000000651 -0.000004000 51 1 0.000002390 -0.000001972 -0.000001642 52 1 -0.000000617 -0.000000255 -0.000001035 53 6 0.000008949 0.000000997 0.000008188 54 6 -0.000000835 0.000001745 0.000003009 55 6 -0.000006285 -0.000000200 -0.000011860 56 6 0.000007958 0.000000931 0.000014210 57 1 0.000009360 0.000000691 0.000013646 58 6 -0.000008124 -0.000007492 -0.000003003 59 1 -0.000000201 -0.000000506 -0.000006930 60 6 -0.000012273 0.000004068 -0.000006538 61 1 -0.000000830 0.000002491 0.000009768 62 1 -0.000010766 -0.000000347 -0.000014120 63 1 -0.000004681 0.000001630 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016393 RMS 0.000004470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 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 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11865 0.00005 0.00015 0.00029 0.00036 Eigenvalues --- 0.00054 0.00065 0.00077 0.00082 0.00106 Eigenvalues --- 0.00118 0.00159 0.00177 0.00187 0.00244 Eigenvalues --- 0.00267 0.00271 0.00358 0.00403 0.00410 Eigenvalues --- 0.00565 0.00660 0.00805 0.00856 0.00867 Eigenvalues --- 0.01134 0.01247 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01709 0.01888 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03391 0.03499 0.03855 0.04012 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08179 Eigenvalues --- 0.08594 0.08936 0.09184 0.09494 0.09622 Eigenvalues --- 0.09664 0.09910 0.10293 0.10319 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12461 0.12914 0.13011 Eigenvalues --- 0.13214 0.13811 0.14501 0.14792 0.15604 Eigenvalues --- 0.16139 0.17577 0.17647 0.18341 0.18466 Eigenvalues --- 0.18611 0.19763 0.20021 0.20480 0.20486 Eigenvalues --- 0.20583 0.21217 0.21975 0.22297 0.22568 Eigenvalues --- 0.23327 0.23623 0.24570 0.24901 0.25472 Eigenvalues --- 0.26250 0.26854 0.30109 0.30486 0.33145 Eigenvalues --- 0.34200 0.36000 0.37759 0.37831 0.40814 Eigenvalues --- 0.42785 0.43212 0.44177 0.44433 0.45955 Eigenvalues --- 0.48752 0.50554 0.53391 0.55317 0.56837 Eigenvalues --- 0.56938 0.58062 0.59980 0.61695 0.63111 Eigenvalues --- 0.64002 0.67062 0.68499 0.68678 0.69270 Eigenvalues --- 0.72245 0.74695 0.75895 0.76580 0.78199 Eigenvalues --- 0.78736 0.79384 0.79486 0.80257 0.81103 Eigenvalues --- 0.82763 0.83997 0.84121 0.84875 0.85211 Eigenvalues --- 0.85630 0.85868 0.86851 0.87962 0.88595 Eigenvalues --- 0.89641 0.90111 0.90862 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02247 1.02901 1.10854 Eigenvalues --- 1.11013 1.13693 1.13797 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60976 0.51666 0.28107 -0.27234 -0.21397 Y36 Y37 Z36 X37 X35 1 -0.20311 -0.18685 -0.14997 -0.14955 -0.12207 RFO step: Lambda0=2.097856333D-10 Lambda=-1.90036423D-07. Linear search not attempted -- option 19 set. TrRot= 0.000029 0.000002 0.000049 0.000002 -0.000026 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56201 0.00000 0.00000 0.00033 0.00031 -3.56170 Y1 3.50809 0.00000 0.00000 0.00042 0.00041 3.50850 Z1 1.46269 0.00000 0.00000 0.00250 0.00246 1.46515 X2 -5.34847 0.00001 0.00000 -0.00038 -0.00035 -5.34882 Y2 3.17470 0.00001 0.00000 0.00164 0.00161 3.17631 Z2 -0.51235 0.00001 0.00000 0.00295 0.00286 -0.50949 X3 -0.98526 0.00000 0.00000 -0.00015 -0.00014 -0.98540 Y3 3.25221 0.00000 0.00000 0.00099 0.00099 3.25320 Z3 0.17508 0.00000 0.00000 0.00143 0.00145 0.17653 X4 -1.56918 0.00000 0.00000 -0.00106 -0.00098 -1.57016 Y4 2.50233 0.00000 0.00000 0.00215 0.00215 2.50448 Z4 -2.29740 0.00000 0.00000 0.00129 0.00130 -2.29609 X5 3.24592 0.00000 0.00000 -0.00089 -0.00086 3.24506 Y5 1.15290 0.00000 0.00000 0.00072 0.00074 1.15364 Z5 -0.25799 0.00000 0.00000 -0.00210 -0.00197 -0.25996 X6 5.27221 0.00000 0.00000 -0.00022 -0.00022 5.27199 Y6 0.01896 0.00000 0.00000 -0.00039 -0.00037 0.01859 Z6 1.03737 0.00000 0.00000 -0.00415 -0.00396 1.03340 X7 4.30111 0.00000 0.00000 -0.00093 -0.00089 4.30022 Y7 3.75138 0.00000 0.00000 0.00098 0.00101 3.75239 Z7 -0.97601 0.00000 0.00000 -0.00135 -0.00119 -0.97720 X8 5.88639 0.00000 0.00000 0.00067 0.00065 5.88704 Y8 4.27788 0.00000 0.00000 -0.00059 -0.00056 4.27733 Z8 1.11819 0.00000 0.00000 -0.00214 -0.00193 1.11626 X9 2.34828 0.00000 0.00000 -0.00081 -0.00077 2.34750 Y9 5.80887 0.00000 0.00000 0.00165 0.00167 5.81054 Z9 -1.38576 0.00000 0.00000 0.00117 0.00128 -1.38448 X10 0.22482 0.00000 0.00000 -0.00003 -0.00003 0.22479 Y10 5.64147 0.00001 0.00000 0.00091 0.00092 5.64239 Z10 0.24540 0.00000 0.00000 0.00213 0.00218 0.24758 X11 -4.00426 0.00000 0.00000 -0.00129 -0.00120 -4.00546 Y11 6.15178 0.00000 0.00000 0.00300 0.00298 6.15476 Z11 -3.72901 0.00000 0.00000 0.00376 0.00371 -3.72530 X12 -5.24960 0.00000 0.00000 -0.00192 -0.00177 -5.25138 Y12 1.68157 0.00001 0.00000 0.00345 0.00343 1.68499 Z12 -4.78243 0.00000 0.00000 0.00226 0.00217 -4.78026 X13 -4.06171 0.00000 0.00000 -0.00115 -0.00107 -4.06278 Y13 3.40764 0.00000 0.00000 0.00258 0.00256 3.41020 Z13 -2.84318 0.00000 0.00000 0.00257 0.00251 -2.84067 X14 7.00481 0.00000 0.00000 0.00091 0.00088 7.00569 Y14 1.94793 0.00000 0.00000 -0.00125 -0.00121 1.94672 Z14 1.83653 0.00000 0.00000 -0.00460 -0.00437 1.83217 X15 9.49946 0.00000 0.00000 -0.00042 -0.00041 9.49905 Y15 1.53745 0.00000 0.00000 -0.00090 -0.00085 1.53660 Z15 0.46055 0.00000 0.00000 -0.00716 -0.00687 0.45368 X16 7.28095 0.00000 0.00000 0.00351 0.00341 7.28435 Y16 1.90544 0.00000 0.00000 -0.00317 -0.00313 1.90231 Z16 4.68416 0.00000 0.00000 -0.00487 -0.00463 4.67953 X17 -3.85157 0.00000 0.00000 0.00077 0.00071 -3.85086 Y17 2.03881 0.00000 0.00000 -0.00037 -0.00039 2.03842 Z17 2.87292 0.00000 0.00000 0.00177 0.00172 2.87464 X18 -3.72468 0.00000 0.00000 0.00072 0.00066 -3.72402 Y18 5.37628 0.00000 0.00000 -0.00007 -0.00008 5.37620 Z18 2.32669 0.00000 0.00000 0.00362 0.00358 2.33027 X19 2.79709 0.00000 0.00000 -0.00232 -0.00224 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0.00052 1.66009 Z31 -1.58179 -0.00001 0.00000 -0.00686 -0.00657 -1.58836 X32 8.10718 0.00000 0.00000 0.00402 0.00392 8.11109 Y32 0.11070 -0.00001 0.00000 -0.00360 -0.00356 0.10715 Z32 5.27968 0.00000 0.00000 -0.00683 -0.00657 5.27310 X33 5.41647 0.00000 0.00000 0.00427 0.00414 5.42061 Y33 2.11975 0.00000 0.00000 -0.00372 -0.00369 2.11606 Z33 5.52837 0.00000 0.00000 -0.00301 -0.00282 5.52555 X34 8.52030 0.00000 0.00000 0.00409 0.00397 8.52427 Y34 3.43743 0.00000 0.00000 -0.00361 -0.00356 3.43386 Z34 5.29862 0.00000 0.00000 -0.00494 -0.00467 5.29394 X35 1.21158 0.00000 0.00000 0.00190 0.00182 1.21340 Y35 1.85371 0.00000 0.00000 -0.00061 -0.00061 1.85311 Z35 3.84242 0.00001 0.00000 -0.00033 -0.00025 3.84217 X36 -2.34533 0.00000 0.00000 -0.00063 -0.00061 -2.34594 Y36 -3.98831 0.00000 0.00000 0.00029 0.00028 -3.98803 Z36 1.27424 0.00001 0.00000 -0.00024 -0.00025 1.27399 X37 -0.87930 0.00000 0.00000 0.00081 0.00088 -0.87842 Y37 -3.60402 0.00000 0.00000 -0.00020 -0.00020 -3.60422 Z37 -0.83655 -0.00001 0.00000 0.00065 0.00068 -0.83587 X38 0.88138 0.00000 0.00000 0.00032 0.00030 0.88168 Y38 1.40999 -0.00001 0.00000 0.00030 0.00030 1.41030 Z38 1.41969 0.00000 0.00000 -0.00036 -0.00029 1.41940 X39 -0.16162 0.00000 0.00000 0.00056 0.00054 -0.16108 Y39 -1.00898 0.00001 0.00000 0.00030 0.00030 -1.00868 Z39 2.21588 0.00000 0.00000 -0.00045 -0.00040 2.21548 X40 -1.66447 0.00000 0.00000 0.00170 0.00180 -1.66266 Y40 -2.42778 0.00000 0.00000 -0.00087 -0.00088 -2.42866 Z40 -2.32586 0.00000 0.00000 -0.00038 -0.00037 -2.32623 X41 1.54753 0.00000 0.00000 0.00122 0.00131 1.54884 Y41 -4.78641 0.00000 0.00000 -0.00051 -0.00050 -4.78692 Z41 -1.38452 0.00000 0.00000 0.00274 0.00283 -1.38168 X42 2.94678 0.00000 0.00000 -0.00022 -0.00017 2.94661 Y42 -6.11738 0.00000 0.00000 0.00008 0.00010 -6.11729 Z42 0.42477 0.00000 0.00000 0.00428 0.00440 0.42917 X43 2.52879 0.00000 0.00000 0.00312 0.00327 2.53207 Y43 -4.53395 0.00000 0.00000 -0.00143 -0.00142 -4.53537 Z43 -3.82756 0.00000 0.00000 0.00342 0.00354 -3.82402 X44 5.25703 0.00000 0.00000 0.00028 0.00035 5.25738 Y44 -7.17144 0.00000 0.00000 -0.00017 -0.00015 -7.17159 Z44 -0.20539 0.00000 0.00000 0.00650 0.00668 -0.19871 X45 2.25420 0.00000 0.00000 -0.00171 -0.00171 2.25248 Y45 -6.29769 0.00000 0.00000 0.00076 0.00077 -6.29692 Z45 2.34199 0.00000 0.00000 0.00381 0.00392 2.34591 X46 4.84491 0.00000 0.00000 0.00367 0.00384 4.84875 Y46 -5.59280 0.00000 0.00000 -0.00162 -0.00159 -5.59439 Z46 -4.45623 0.00000 0.00000 0.00564 0.00582 -4.45041 X47 1.46212 0.00000 0.00000 0.00424 0.00442 1.46655 Y47 -3.49709 0.00000 0.00000 -0.00200 -0.00199 -3.49907 Z47 -5.23875 0.00000 0.00000 0.00216 0.00225 -5.23651 X48 6.21412 0.00000 0.00000 0.00225 0.00238 6.21650 Y48 -6.91185 0.00000 0.00000 -0.00098 -0.00094 -6.91280 Z48 -2.64470 0.00000 0.00000 0.00717 0.00738 -2.63732 X49 6.32945 0.00000 0.00000 -0.00088 -0.00084 6.32862 Y49 -8.18767 0.00000 0.00000 0.00031 0.00034 -8.18733 Z49 1.21230 0.00000 0.00000 0.00772 0.00793 1.22023 X50 5.58110 0.00000 0.00000 0.00518 0.00540 5.58650 Y50 -5.38255 0.00000 0.00000 -0.00227 -0.00224 -5.38479 Z50 -6.35508 0.00000 0.00000 0.00614 0.00633 -6.34875 X51 8.02704 0.00000 0.00000 0.00265 0.00280 8.02984 Y51 -7.73429 0.00000 0.00000 -0.00112 -0.00107 -7.73536 Z51 -3.12572 0.00000 0.00000 0.00889 0.00915 -3.11657 X52 -1.58008 0.00000 0.00000 -0.00136 -0.00138 -1.58147 Y52 -5.10367 0.00000 0.00000 0.00109 0.00108 -5.10259 Z52 2.81328 0.00000 0.00000 0.00070 0.00071 2.81398 X53 -5.00571 0.00001 0.00000 -0.00087 -0.00087 -5.00658 Y53 -3.27607 0.00000 0.00000 -0.00015 -0.00017 -3.27625 Z53 1.51630 0.00001 0.00000 -0.00195 -0.00204 1.51426 X54 -5.95481 0.00000 0.00000 -0.00250 -0.00256 -5.95737 Y54 -2.58708 0.00000 0.00000 -0.00045 -0.00047 -2.58756 Z54 3.88548 0.00000 0.00000 -0.00247 -0.00258 3.88290 X55 -6.64335 -0.00001 0.00000 0.00026 0.00031 -6.64304 Y55 -3.38479 0.00000 0.00000 -0.00099 -0.00102 -3.38580 Z55 -0.54844 -0.00001 0.00000 -0.00293 -0.00305 -0.55150 X56 -8.47659 0.00001 0.00000 -0.00300 -0.00307 -8.47966 Y56 -1.93453 0.00000 0.00000 -0.00168 -0.00172 -1.93625 Z56 4.15889 0.00001 0.00000 -0.00388 -0.00405 4.15483 X57 -4.69159 0.00001 0.00000 -0.00342 -0.00352 -4.69512 Y57 -2.52924 0.00000 0.00000 0.00009 0.00007 -2.52917 Z57 5.49792 0.00001 0.00000 -0.00169 -0.00176 5.49616 X58 -9.17635 -0.00001 0.00000 -0.00030 -0.00025 -9.17659 Y58 -2.76379 -0.00001 0.00000 -0.00242 -0.00246 -2.76625 Z58 -0.26411 0.00000 0.00000 -0.00431 -0.00450 -0.26861 X59 -5.94855 0.00000 0.00000 0.00155 0.00166 -5.94689 Y59 -4.02441 0.00000 0.00000 -0.00069 -0.00071 -4.02513 Z59 -2.36600 -0.00001 0.00000 -0.00257 -0.00267 -2.36868 X60 -10.09156 -0.00001 0.00000 -0.00191 -0.00192 -10.09349 Y60 -2.01920 0.00000 0.00000 -0.00274 -0.00278 -2.02198 Z60 2.08189 -0.00001 0.00000 -0.00480 -0.00501 2.07689 X61 -9.19115 0.00000 0.00000 -0.00425 -0.00437 -9.19553 Y61 -1.37101 0.00000 0.00000 -0.00193 -0.00197 -1.37298 Z61 5.99324 0.00001 0.00000 -0.00427 -0.00446 5.98878 X62 -10.43485 -0.00001 0.00000 0.00055 0.00065 -10.43420 Y62 -2.86556 0.00000 0.00000 -0.00328 -0.00332 -2.86889 Z62 -1.87598 -0.00001 0.00000 -0.00502 -0.00524 -1.88122 X63 -12.06717 0.00000 0.00000 -0.00233 -0.00235 -12.06952 Y63 -1.52572 0.00000 0.00000 -0.00385 -0.00391 -1.52963 Z63 2.30132 0.00000 0.00000 -0.00589 -0.00615 2.29517 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009149 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-8.439846D-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 -1.880916 -1.865743 -0.761031 2 8 0 -2.828167 -1.683270 0.281355 3 6 0 -0.518652 -1.722296 -0.078717 4 8 0 -0.830385 -1.315965 1.226085 5 6 0 1.717517 -0.604895 0.145644 6 8 0 2.789701 -0.007747 -0.542480 7 6 0 2.278200 -1.975801 0.537125 8 8 0 3.119734 -2.260998 -0.567414 9 6 0 1.246803 -3.065191 0.760435 10 8 0 0.124326 -2.985578 -0.105188 11 6 0 -2.116086 -3.243917 1.996800 12 6 0 -2.780773 -0.875435 2.534833 13 6 0 -2.148788 -1.795520 1.516704 14 6 0 3.709662 -1.029665 -0.955721 15 6 0 5.027815 -0.803991 -0.226576 16 6 0 3.858803 -1.018262 -2.462458 17 1 0 -2.034632 -1.094279 -1.513451 18 1 0 -1.964307 -2.857989 -1.210781 19 1 0 1.477089 -0.012690 1.027319 20 1 0 2.878324 -1.883006 1.451757 21 1 0 1.700847 -4.039514 0.582294 22 1 0 0.912580 -3.019545 1.801144 23 1 0 -1.513470 -3.323231 2.904248 24 1 0 -1.690272 -3.895794 1.234410 25 1 0 -3.132728 -3.572276 2.221877 26 1 0 -2.245514 -0.944189 3.483417 27 1 0 -3.820135 -1.165638 2.697728 28 1 0 -2.754289 0.151397 2.176669 29 1 0 5.420030 0.185665 -0.469728 30 1 0 5.759127 -1.556651 -0.528513 31 1 0 4.883886 -0.860736 0.854366 32 1 0 4.294752 -0.070039 -2.783871 33 1 0 2.873294 -1.137033 -2.910320 34 1 0 4.516933 -1.830049 -2.780168 35 8 0 0.645641 -0.995041 -2.023201 36 6 0 -1.245622 2.103235 -0.691788 37 6 0 -0.469919 1.910881 0.427210 38 6 0 0.468164 -0.750533 -0.743302 39 8 0 -0.085721 0.524915 -1.175708 40 1 0 -0.884581 1.294478 1.220498 41 6 0 0.812944 2.541675 0.712338 42 6 0 1.552300 3.239258 -0.250851 43 6 0 1.332028 2.420243 2.006405 44 6 0 2.773605 3.802342 0.078191 45 1 0 1.185956 3.325229 -1.266308 46 6 0 2.556456 2.985828 2.334639 47 1 0 0.768421 1.876894 2.757708 48 6 0 3.279945 3.677036 1.370302 49 1 0 3.340261 4.334795 -0.676437 50 1 0 2.945929 2.883963 3.340514 51 1 0 4.238355 4.116320 1.621404 52 1 0 -0.841327 2.687123 -1.511084 53 6 0 -2.652667 1.722709 -0.817422 54 6 0 -3.153636 1.346962 -2.068377 55 6 0 -3.520011 1.787932 0.274238 56 6 0 -4.487517 0.998450 -2.210946 57 1 0 -2.484642 1.310388 -2.921038 58 6 0 -4.859880 1.456162 0.125727 59 1 0 -3.153407 2.134885 1.233447 60 6 0 -5.342865 1.051143 -1.112720 61 1 0 -4.864626 0.691645 -3.179372 62 1 0 -5.526465 1.516154 0.977853 63 1 0 -6.387879 0.787556 -1.227266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876809 0.1207104 0.0955146 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 3838.1559682209 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 = 3838.0915768586 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 -0.000286 -0.000005 0.000122 Ang= -0.04 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= 45536448. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3076 502. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2515 1288. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243117 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.000001623 0.000000586 0.000000528 2 8 -0.000000428 -0.000000056 -0.000001128 3 6 0.000000390 0.000000382 0.000001045 4 8 -0.000000552 0.000001706 0.000001461 5 6 0.000000140 -0.000001396 0.000000957 6 8 -0.000001382 -0.000001098 -0.000001857 7 6 0.000001059 -0.000000727 -0.000000154 8 8 0.000001906 -0.000001712 -0.000001185 9 6 0.000001508 -0.000000481 0.000000050 10 8 0.000002071 -0.000000851 0.000000122 11 6 0.000001648 0.000000963 0.000001961 12 6 -0.000009139 -0.000008300 -0.000009878 13 6 -0.000000508 0.000002694 0.000001547 14 6 0.000001186 -0.000001445 -0.000001381 15 6 -0.000000385 -0.000002474 -0.000001539 16 6 0.000000225 -0.000002945 -0.000001305 17 1 0.000000352 -0.000000583 0.000000835 18 1 0.000000864 0.000000735 0.000000754 19 1 0.000000118 0.000000532 0.000000644 20 1 -0.000000350 -0.000000128 0.000000402 21 1 0.000000731 -0.000000482 0.000000093 22 1 0.000000466 0.000000058 0.000000509 23 1 -0.000000033 0.000000514 0.000001426 24 1 0.000000671 0.000000449 0.000000423 25 1 -0.000000134 0.000000692 0.000000771 26 1 -0.000011184 -0.000002119 0.000016475 27 1 0.000020863 -0.000005991 0.000003625 28 1 -0.000001957 0.000019914 -0.000008744 29 1 -0.000000149 -0.000000962 -0.000000755 30 1 0.000000705 -0.000000765 -0.000000678 31 1 0.000000208 -0.000000804 -0.000000233 32 1 0.000000342 -0.000000805 -0.000000716 33 1 0.000002061 0.000000121 -0.000000855 34 1 0.000001188 -0.000000571 -0.000000259 35 8 -0.000001238 -0.000008885 -0.000009383 36 6 0.000000836 0.000002959 -0.000000915 37 6 -0.000000204 -0.000005158 -0.000000611 38 6 0.000003325 0.000001458 0.000005051 39 8 0.000001215 0.000007167 0.000002027 40 1 0.000000019 0.000001260 0.000000137 41 6 -0.000004236 0.000000826 -0.000000362 42 6 -0.000002443 -0.000001163 -0.000000012 43 6 -0.000002630 0.000000338 -0.000000611 44 6 -0.000000124 -0.000001863 -0.000002495 45 1 -0.000000490 -0.000000057 -0.000001179 46 6 -0.000001271 -0.000000968 -0.000002069 47 1 -0.000001175 0.000000042 -0.000000019 48 6 -0.000002588 -0.000001301 -0.000000778 49 1 -0.000000457 -0.000000684 -0.000001028 50 1 -0.000001071 -0.000000485 0.000000297 51 1 0.000000314 -0.000001224 -0.000000949 52 1 -0.000001352 -0.000002211 -0.000000106 53 6 -0.000007858 0.000001703 -0.000006034 54 6 -0.000001872 0.000001282 0.000001129 55 6 -0.000001389 0.000002580 0.000007467 56 6 -0.000003227 0.000000446 -0.000006416 57 1 -0.000004289 -0.000000450 -0.000004898 58 6 0.000004244 0.000003631 0.000000414 59 1 -0.000000230 0.000001402 0.000001322 60 6 0.000005847 0.000001762 0.000008021 61 1 -0.000000253 -0.000000087 -0.000001602 62 1 0.000006580 0.000002101 0.000008710 63 1 0.000001896 0.000000925 0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020863 RMS 0.000003729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 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 4 5 6 7 8 9 10 11 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11868 0.00006 0.00016 0.00028 0.00037 Eigenvalues --- 0.00054 0.00066 0.00077 0.00082 0.00106 Eigenvalues --- 0.00118 0.00159 0.00176 0.00186 0.00244 Eigenvalues --- 0.00267 0.00271 0.00358 0.00404 0.00411 Eigenvalues --- 0.00565 0.00659 0.00805 0.00856 0.00867 Eigenvalues --- 0.01134 0.01247 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01709 0.01888 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03391 0.03499 0.03855 0.04013 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08179 Eigenvalues --- 0.08595 0.08936 0.09184 0.09494 0.09622 Eigenvalues --- 0.09664 0.09910 0.10293 0.10319 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12461 0.12914 0.13011 Eigenvalues --- 0.13214 0.13812 0.14501 0.14792 0.15604 Eigenvalues --- 0.16139 0.17577 0.17647 0.18341 0.18466 Eigenvalues --- 0.18611 0.19762 0.20021 0.20480 0.20486 Eigenvalues --- 0.20584 0.21217 0.21975 0.22297 0.22568 Eigenvalues --- 0.23328 0.23623 0.24570 0.24901 0.25473 Eigenvalues --- 0.26250 0.26854 0.30109 0.30486 0.33145 Eigenvalues --- 0.34200 0.36000 0.37759 0.37831 0.40814 Eigenvalues --- 0.42784 0.43213 0.44177 0.44433 0.45955 Eigenvalues --- 0.48752 0.50554 0.53391 0.55317 0.56837 Eigenvalues --- 0.56938 0.58062 0.59980 0.61695 0.63111 Eigenvalues --- 0.64002 0.67062 0.68499 0.68678 0.69270 Eigenvalues --- 0.72245 0.74695 0.75895 0.76580 0.78199 Eigenvalues --- 0.78736 0.79384 0.79486 0.80257 0.81103 Eigenvalues --- 0.82763 0.83997 0.84121 0.84875 0.85211 Eigenvalues --- 0.85630 0.85868 0.86851 0.87962 0.88595 Eigenvalues --- 0.89641 0.90111 0.90862 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02247 1.02901 1.10854 Eigenvalues --- 1.11014 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60986 0.51677 0.28093 -0.27201 -0.21393 Y36 Y37 Z36 X37 X35 1 -0.20307 -0.18684 -0.15015 -0.14950 -0.12200 RFO step: Lambda0=4.671721829D-10 Lambda=-3.74691893D-08. Linear search not attempted -- option 19 set. TrRot= 0.000009 -0.000066 0.000009 0.000002 -0.000006 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56170 0.00000 0.00000 -0.00042 -0.00043 -3.56213 Y1 3.50850 0.00000 0.00000 -0.00131 -0.00139 3.50711 Z1 1.46515 0.00000 0.00000 0.00028 0.00027 1.46542 X2 -5.34882 0.00000 0.00000 -0.00030 -0.00030 -5.34912 Y2 3.17631 0.00000 0.00000 -0.00129 -0.00137 3.17494 Z2 -0.50949 0.00000 0.00000 0.00015 0.00013 -0.50936 X3 -0.98540 0.00000 0.00000 -0.00031 -0.00031 -0.98572 Y3 3.25320 0.00000 0.00000 -0.00025 -0.00032 3.25288 Z3 0.17653 0.00000 0.00000 0.00022 0.00023 0.17676 X4 -1.57016 0.00000 0.00000 -0.00016 -0.00014 -1.57030 Y4 2.50448 0.00000 0.00000 0.00054 0.00047 2.50495 Z4 -2.29609 0.00000 0.00000 -0.00006 -0.00006 -2.29615 X5 3.24506 0.00000 0.00000 -0.00021 -0.00020 3.24486 Y5 1.15364 0.00000 0.00000 0.00039 0.00034 1.15398 Z5 -0.25996 0.00000 0.00000 -0.00099 -0.00096 -0.26092 X6 5.27199 0.00000 0.00000 0.00014 0.00014 5.27213 Y6 0.01859 0.00000 0.00000 0.00029 0.00024 0.01883 Z6 1.03340 0.00000 0.00000 -0.00166 -0.00162 1.03179 X7 4.30022 0.00000 0.00000 -0.00068 -0.00067 4.29955 Y7 3.75239 0.00000 0.00000 0.00076 0.00071 3.75310 Z7 -0.97720 0.00000 0.00000 -0.00051 -0.00047 -0.97767 X8 5.88704 0.00000 0.00000 -0.00015 -0.00016 5.88688 Y8 4.27733 0.00000 0.00000 0.00030 0.00025 4.27758 Z8 1.11626 0.00000 0.00000 -0.00079 -0.00075 1.11551 X9 2.34750 0.00000 0.00000 -0.00095 -0.00095 2.34655 Y9 5.81054 0.00000 0.00000 0.00077 0.00071 5.81125 Z9 -1.38448 0.00000 0.00000 0.00072 0.00074 -1.38374 X10 0.22479 0.00000 0.00000 -0.00070 -0.00071 0.22408 Y10 5.64239 0.00000 0.00000 -0.00009 -0.00015 5.64224 Z10 0.24758 0.00000 0.00000 0.00099 0.00100 0.24858 X11 -4.00546 0.00000 0.00000 -0.00090 -0.00089 -4.00635 Y11 6.15476 0.00000 0.00000 0.00090 0.00082 6.15558 Z11 -3.72530 0.00000 0.00000 0.00192 0.00191 -3.72339 X12 -5.25138 -0.00001 0.00000 0.00020 0.00024 -5.25114 Y12 1.68499 -0.00001 0.00000 0.00131 0.00123 1.68622 Z12 -4.78026 -0.00001 0.00000 -0.00082 -0.00084 -4.78110 X13 -4.06278 0.00000 0.00000 -0.00031 -0.00030 -4.06307 Y13 3.41020 0.00000 0.00000 0.00036 0.00028 3.41048 Z13 -2.84067 0.00000 0.00000 0.00033 0.00031 -2.84036 X14 7.00569 0.00000 0.00000 0.00025 0.00024 7.00594 Y14 1.94672 0.00000 0.00000 0.00021 0.00017 1.94689 Z14 1.83217 0.00000 0.00000 -0.00174 -0.00168 1.83048 X15 9.49905 0.00000 0.00000 -0.00014 -0.00014 9.49891 Y15 1.53660 0.00000 0.00000 0.00074 0.00070 1.53730 Z15 0.45368 0.00000 0.00000 -0.00261 -0.00254 0.45113 X16 7.28435 0.00000 0.00000 0.00114 0.00112 7.28547 Y16 1.90231 0.00000 0.00000 -0.00048 -0.00052 1.90179 Z16 4.67953 0.00000 0.00000 -0.00183 -0.00178 4.67775 X17 -3.85086 0.00000 0.00000 -0.00004 -0.00006 -3.85092 Y17 2.03842 0.00000 0.00000 -0.00180 -0.00188 2.03654 Z17 2.87464 0.00000 0.00000 -0.00015 -0.00017 2.87448 X18 -3.72402 0.00000 0.00000 -0.00095 -0.00097 -3.72499 Y18 5.37620 0.00000 0.00000 -0.00159 -0.00167 5.37453 Z18 2.33027 0.00000 0.00000 0.00080 0.00079 2.33106 X19 2.79485 0.00000 0.00000 -0.00044 -0.00042 2.79443 Y19 0.04737 0.00000 0.00000 0.00075 0.00069 0.04806 Z19 -1.93575 0.00000 0.00000 -0.00117 -0.00115 -1.93690 X20 5.43659 0.00000 0.00000 -0.00115 -0.00113 5.43546 Y20 3.59353 0.00000 0.00000 0.00142 0.00137 3.59490 Z20 -2.70569 0.00000 0.00000 -0.00087 -0.00083 -2.70652 X21 3.20144 0.00000 0.00000 -0.00102 -0.00103 3.20040 Y21 7.65062 0.00000 0.00000 0.00068 0.00062 7.65124 Z21 -1.03173 0.00000 0.00000 0.00139 0.00141 -1.03032 X22 1.71831 0.00000 0.00000 -0.00127 -0.00126 1.71705 Y22 5.73919 0.00000 0.00000 0.00159 0.00153 5.74072 Z22 -3.35251 0.00000 0.00000 0.00079 0.00081 -3.35169 X23 -2.86505 0.00000 0.00000 -0.00071 -0.00069 -2.86574 Y23 6.32103 0.00000 0.00000 0.00218 0.00211 6.32314 Z23 -5.43753 0.00000 0.00000 0.00218 0.00217 -5.43536 X24 -3.20489 0.00000 0.00000 -0.00144 -0.00144 -3.20633 Y24 7.37635 0.00000 0.00000 0.00031 0.00023 7.37658 Z24 -2.27359 0.00000 0.00000 0.00271 0.00270 -2.27089 X25 -5.92740 0.00000 0.00000 -0.00102 -0.00100 -5.92840 Y25 6.77490 0.00000 0.00000 0.00060 0.00051 6.77542 Z25 -4.14772 0.00000 0.00000 0.00200 0.00197 -4.14575 X26 -4.23812 -0.00001 0.00000 -0.00028 -0.00024 -4.23836 Y26 1.83169 0.00000 0.00000 0.00330 0.00322 1.83491 Z26 -6.57053 0.00002 0.00000 -0.00088 -0.00090 -6.57143 X27 -7.21624 0.00002 0.00000 -0.00009 -0.00006 -7.21630 Y27 2.23198 -0.00001 0.00000 0.00051 0.00043 2.23240 Z27 -5.08581 0.00000 0.00000 0.00005 0.00002 -5.08580 X28 -5.19819 0.00000 0.00000 0.00141 0.00144 -5.19675 Y28 -0.26084 0.00002 0.00000 0.00084 0.00075 -0.26008 Z28 -4.11935 -0.00001 0.00000 -0.00253 -0.00255 -4.12190 X29 10.24347 0.00000 0.00000 0.00013 0.00014 10.24361 Y29 -0.33581 0.00000 0.00000 0.00069 0.00066 -0.33515 Z29 0.89862 0.00000 0.00000 -0.00329 -0.00322 0.89540 X30 10.87752 0.00000 0.00000 -0.00007 -0.00008 10.87744 Y30 2.95694 0.00000 0.00000 0.00071 0.00068 2.95762 Z30 1.03752 0.00000 0.00000 -0.00270 -0.00263 1.03489 X31 9.22916 0.00000 0.00000 -0.00079 -0.00078 9.22838 Y31 1.66009 0.00000 0.00000 0.00121 0.00117 1.66126 Z31 -1.58836 0.00000 0.00000 -0.00250 -0.00243 -1.59080 X32 8.11109 0.00000 0.00000 0.00141 0.00139 8.11248 Y32 0.10715 0.00000 0.00000 -0.00058 -0.00062 0.10653 Z32 5.27310 0.00000 0.00000 -0.00253 -0.00247 5.27063 X33 5.42061 0.00000 0.00000 0.00140 0.00137 5.42198 Y33 2.11606 0.00000 0.00000 -0.00077 -0.00082 2.11524 Z33 5.52555 0.00000 0.00000 -0.00120 -0.00115 5.52440 X34 8.52427 0.00000 0.00000 0.00125 0.00122 8.52549 Y34 3.43386 0.00000 0.00000 -0.00057 -0.00061 3.43326 Z34 5.29394 0.00000 0.00000 -0.00184 -0.00178 5.29216 X35 1.21340 0.00000 0.00000 0.00062 0.00060 1.21400 Y35 1.85311 -0.00001 0.00000 -0.00069 -0.00075 1.85235 Z35 3.84217 -0.00001 0.00000 -0.00047 -0.00045 3.84171 X36 -2.34594 0.00000 0.00000 -0.00049 -0.00047 -2.34641 Y36 -3.98803 0.00000 0.00000 -0.00092 -0.00099 -3.98902 Z36 1.27399 0.00000 0.00000 0.00004 0.00003 1.27402 X37 -0.87842 0.00000 0.00000 0.00042 0.00045 -0.87797 Y37 -3.60422 -0.00001 0.00000 -0.00027 -0.00033 -3.60455 Z37 -0.83587 0.00000 0.00000 0.00078 0.00079 -0.83508 X38 0.88168 0.00000 0.00000 0.00014 0.00013 0.88181 Y38 1.41030 0.00000 0.00000 -0.00024 -0.00031 1.40999 Z38 1.41940 0.00001 0.00000 -0.00046 -0.00045 1.41896 X39 -0.16108 0.00000 0.00000 0.00063 0.00063 -0.16045 Y39 -1.00868 0.00001 0.00000 -0.00044 -0.00051 -1.00919 Z39 2.21548 0.00000 0.00000 -0.00054 -0.00053 2.21495 X40 -1.66266 0.00000 0.00000 0.00097 0.00100 -1.66166 Y40 -2.42866 0.00000 0.00000 -0.00011 -0.00018 -2.42885 Z40 -2.32623 0.00000 0.00000 0.00061 0.00060 -2.32562 X41 1.54884 0.00000 0.00000 0.00050 0.00053 1.54937 Y41 -4.78692 0.00000 0.00000 -0.00058 -0.00064 -4.78756 Z41 -1.38168 0.00000 0.00000 0.00139 0.00141 -1.38028 X42 2.94661 0.00000 0.00000 0.00001 0.00003 2.94665 Y42 -6.11729 0.00000 0.00000 -0.00041 -0.00047 -6.11776 Z42 0.42917 0.00000 0.00000 0.00187 0.00190 0.43107 X43 2.53207 0.00000 0.00000 0.00102 0.00107 2.53313 Y43 -4.53537 0.00000 0.00000 -0.00104 -0.00110 -4.53647 Z43 -3.82402 0.00000 0.00000 0.00158 0.00160 -3.82242 X44 5.25738 0.00000 0.00000 0.00006 0.00010 5.25748 Y44 -7.17159 0.00000 0.00000 -0.00072 -0.00077 -7.17235 Z44 -0.19871 0.00000 0.00000 0.00252 0.00256 -0.19615 X45 2.25248 0.00000 0.00000 -0.00039 -0.00037 2.25211 Y45 -6.29692 0.00000 0.00000 -0.00001 -0.00007 -6.29699 Z45 2.34591 0.00000 0.00000 0.00176 0.00179 2.34770 X46 4.84875 0.00000 0.00000 0.00108 0.00114 4.84988 Y46 -5.59439 0.00000 0.00000 -0.00133 -0.00138 -5.59577 Z46 -4.45041 0.00000 0.00000 0.00223 0.00226 -4.44815 X47 1.46655 0.00000 0.00000 0.00139 0.00144 1.46799 Y47 -3.49907 0.00000 0.00000 -0.00120 -0.00126 -3.50033 Z47 -5.23651 0.00000 0.00000 0.00118 0.00120 -5.23531 X48 6.21650 0.00000 0.00000 0.00061 0.00066 6.21716 Y48 -6.91280 0.00000 0.00000 -0.00117 -0.00122 -6.91402 Z48 -2.63732 0.00000 0.00000 0.00269 0.00274 -2.63458 X49 6.32862 0.00000 0.00000 -0.00032 -0.00029 6.32832 Y49 -8.18733 0.00000 0.00000 -0.00058 -0.00062 -8.18795 Z49 1.22023 0.00000 0.00000 0.00291 0.00296 1.22319 X50 5.58650 0.00000 0.00000 0.00149 0.00156 5.58806 Y50 -5.38479 0.00000 0.00000 -0.00167 -0.00172 -5.38651 Z50 -6.34875 0.00000 0.00000 0.00235 0.00239 -6.34636 X51 8.02984 0.00000 0.00000 0.00065 0.00070 8.03054 Y51 -7.73536 0.00000 0.00000 -0.00139 -0.00143 -7.73680 Z51 -3.11657 0.00000 0.00000 0.00319 0.00325 -3.11331 X52 -1.58147 0.00000 0.00000 -0.00083 -0.00083 -1.58229 Y52 -5.10259 0.00000 0.00000 -0.00090 -0.00097 -5.10356 Z52 2.81398 0.00000 0.00000 0.00024 0.00024 2.81422 X53 -5.00658 -0.00001 0.00000 -0.00028 -0.00027 -5.00685 Y53 -3.27625 0.00000 0.00000 -0.00048 -0.00056 -3.27681 Z53 1.51426 -0.00001 0.00000 -0.00034 -0.00036 1.51390 X54 -5.95737 0.00000 0.00000 -0.00092 -0.00093 -5.95830 Y54 -2.58756 0.00000 0.00000 -0.00244 -0.00252 -2.59008 Z54 3.88290 0.00000 0.00000 -0.00001 -0.00004 3.88286 X55 -6.64304 0.00000 0.00000 0.00046 0.00048 -6.64255 Y55 -3.38580 0.00000 0.00000 0.00225 0.00216 -3.38364 Z55 -0.55150 0.00001 0.00000 -0.00104 -0.00107 -0.55257 X56 -8.47966 0.00000 0.00000 -0.00072 -0.00073 -8.48039 Y56 -1.93625 0.00000 0.00000 -0.00160 -0.00169 -1.93794 Z56 4.15483 -0.00001 0.00000 -0.00033 -0.00037 4.15446 X57 -4.69512 0.00000 0.00000 -0.00157 -0.00159 -4.69670 Y57 -2.52917 0.00000 0.00000 -0.00466 -0.00474 -2.53391 Z57 5.49616 0.00000 0.00000 0.00055 0.00053 5.49669 X58 -9.17659 0.00000 0.00000 0.00070 0.00072 -9.17588 Y58 -2.76625 0.00000 0.00000 0.00317 0.00307 -2.76318 Z58 -0.26861 0.00000 0.00000 -0.00141 -0.00146 -0.27007 X59 -5.94689 0.00000 0.00000 0.00085 0.00089 -5.94600 Y59 -4.02513 0.00000 0.00000 0.00360 0.00352 -4.02161 Z59 -2.36868 0.00000 0.00000 -0.00135 -0.00138 -2.37006 X60 -10.09349 0.00001 0.00000 0.00010 0.00010 -10.09339 Y60 -2.02198 0.00000 0.00000 0.00123 0.00113 -2.02085 Z60 2.07689 0.00001 0.00000 -0.00104 -0.00109 2.07580 X61 -9.19553 0.00000 0.00000 -0.00122 -0.00124 -9.19677 Y61 -1.37298 0.00000 0.00000 -0.00317 -0.00326 -1.37624 Z61 5.98878 0.00000 0.00000 -0.00005 -0.00010 5.98868 X62 -10.43420 0.00001 0.00000 0.00130 0.00133 -10.43287 Y62 -2.86889 0.00000 0.00000 0.00537 0.00527 -2.86362 Z62 -1.88122 0.00001 0.00000 -0.00198 -0.00203 -1.88325 X63 -12.06952 0.00000 0.00000 0.00024 0.00024 -12.06927 Y63 -1.52963 0.00000 0.00000 0.00192 0.00181 -1.52782 Z63 2.29517 0.00000 0.00000 -0.00132 -0.00138 2.29379 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005270 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-1.496181D-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 -1.881476 -1.864497 -0.761778 2 8 0 -2.828630 -1.682203 0.280738 3 6 0 -0.519128 -1.722071 -0.079391 4 8 0 -0.830699 -1.316525 1.225697 5 6 0 1.717297 -0.605476 0.145969 6 8 0 2.789768 -0.008237 -0.541615 7 6 0 2.277490 -1.976804 0.536747 8 8 0 3.119248 -2.261548 -0.567736 9 6 0 1.245755 -3.066096 0.759064 10 8 0 0.123424 -2.985550 -0.106676 11 6 0 -2.117134 -3.244693 1.994746 12 6 0 -2.780813 -0.876475 2.535003 13 6 0 -2.149269 -1.795844 1.515962 14 6 0 3.709604 -1.030145 -0.955150 15 6 0 5.027590 -0.805217 -0.225472 16 6 0 3.859210 -1.017915 -2.461834 17 1 0 -2.034861 -1.092499 -1.513723 18 1 0 -1.965327 -2.856434 -1.212128 19 1 0 1.476854 -0.013699 1.027932 20 1 0 2.877386 -1.884757 1.451602 21 1 0 1.699588 -4.040393 0.580251 22 1 0 0.911378 -3.021156 1.799752 23 1 0 -1.514426 -3.325088 2.902038 24 1 0 -1.691722 -3.896091 1.231727 25 1 0 -3.133894 -3.572787 2.219682 26 1 0 -2.245817 -0.946683 3.483602 27 1 0 -3.820383 -1.166127 2.697342 28 1 0 -2.753513 0.150730 2.178071 29 1 0 5.420127 0.184478 -0.467948 30 1 0 5.758807 -1.557892 -0.527606 31 1 0 4.883314 -0.862532 0.855393 32 1 0 4.295470 -0.069608 -2.782574 33 1 0 2.873817 -1.136214 -2.910069 34 1 0 4.517254 -1.829670 -2.779806 35 8 0 0.645778 -0.994159 -2.023279 36 6 0 -1.245512 2.104139 -0.691128 37 6 0 -0.469356 1.910940 0.427413 38 6 0 0.468096 -0.750269 -0.743303 39 8 0 -0.085303 0.525521 -1.175255 40 1 0 -0.883835 1.294275 1.220599 41 6 0 0.813658 2.541578 0.712416 42 6 0 1.552876 3.239250 -0.250803 43 6 0 1.333002 2.419879 2.006341 44 6 0 2.774311 3.802168 0.078070 45 1 0 1.186334 3.325400 -1.266173 46 6 0 2.557566 2.985290 2.334409 47 1 0 0.769498 1.876472 2.757681 48 6 0 3.280923 3.676596 1.370046 49 1 0 3.340856 4.334688 -0.676596 50 1 0 2.947240 2.883214 3.340184 51 1 0 4.239434 4.115743 1.621019 52 1 0 -0.841302 2.688212 -1.510343 53 6 0 -2.652519 1.723675 -0.816676 54 6 0 -3.153900 1.349455 -2.067932 55 6 0 -3.519451 1.787260 0.275392 56 6 0 -4.487737 1.000782 -2.210436 57 1 0 -2.485260 1.314210 -2.920916 58 6 0 -4.859254 1.455290 0.126979 59 1 0 -3.152573 2.133123 1.234881 60 6 0 -5.342635 1.051779 -1.111804 61 1 0 -4.865168 0.695185 -3.179115 62 1 0 -5.525500 1.513964 0.979437 63 1 0 -6.387619 0.788054 -1.226277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876890 0.1207155 0.0955064 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 3838.1656663727 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 = 3838.1012737698 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 -0.000150 -0.000004 0.000090 Ang= -0.02 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= 45536448. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3878 2130. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3853 2256. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243114 A.U. after 7 cycles NFock= 7 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 0.000001601 0.000000758 0.000001180 2 8 0.000000179 0.000000853 0.000000946 3 6 0.000000814 0.000000066 0.000000036 4 8 0.000000138 0.000001105 0.000000780 5 6 0.000000640 -0.000000900 -0.000001419 6 8 0.000000748 -0.000001478 -0.000000890 7 6 0.000001032 -0.000000837 -0.000000291 8 8 0.000001085 -0.000002241 -0.000000726 9 6 0.000001471 -0.000000477 0.000000271 10 8 0.000002130 -0.000000032 0.000001040 11 6 0.000001155 0.000001327 0.000001498 12 6 -0.000000979 0.000000437 -0.000000944 13 6 0.000000663 0.000001490 0.000000973 14 6 0.000000721 -0.000001960 -0.000000957 15 6 0.000000381 -0.000002253 -0.000001648 16 6 0.000001409 -0.000002132 -0.000001719 17 1 0.000000586 0.000000136 0.000000497 18 1 0.000000847 0.000000422 0.000000546 19 1 0.000000036 -0.000000176 -0.000000372 20 1 0.000000028 -0.000000197 0.000000249 21 1 0.000000684 -0.000000297 0.000000209 22 1 0.000000461 0.000000096 0.000000540 23 1 -0.000000052 0.000000692 0.000000950 24 1 0.000000573 0.000000515 0.000000548 25 1 0.000000090 0.000000838 0.000000785 26 1 -0.000002468 0.000000885 0.000003686 27 1 0.000001840 -0.000000371 0.000000912 28 1 0.000000087 0.000003762 -0.000001157 29 1 -0.000000047 -0.000000758 -0.000000896 30 1 0.000000093 -0.000001329 -0.000000776 31 1 0.000000102 -0.000000794 0.000000050 32 1 0.000000345 -0.000001208 -0.000000679 33 1 -0.000000194 -0.000001185 -0.000000200 34 1 0.000000781 -0.000001199 -0.000000558 35 8 0.000003778 0.000003441 0.000005794 36 6 -0.000000440 -0.000000465 0.000000606 37 6 -0.000000805 0.000002274 0.000000258 38 6 -0.000000089 -0.000001599 -0.000003070 39 8 -0.000001698 -0.000003840 -0.000002234 40 1 -0.000000386 -0.000000697 0.000000265 41 6 -0.000000446 -0.000000761 -0.000001405 42 6 -0.000000542 -0.000001106 -0.000001679 43 6 -0.000001236 -0.000000550 -0.000000828 44 6 -0.000002503 -0.000000979 -0.000001655 45 1 -0.000000330 -0.000000661 -0.000000624 46 6 -0.000002911 -0.000000352 -0.000001123 47 1 -0.000000497 0.000000022 -0.000000219 48 6 -0.000002067 -0.000001141 -0.000001826 49 1 -0.000000877 -0.000000774 -0.000000792 50 1 -0.000001099 -0.000000067 -0.000000514 51 1 -0.000001784 -0.000000258 -0.000000663 52 1 -0.000000422 0.000000394 -0.000000573 53 6 0.000000135 0.000001061 0.000001567 54 6 0.000000163 0.000000858 0.000000708 55 6 -0.000001686 0.000001383 -0.000000448 56 6 0.000001391 0.000001702 0.000002502 57 1 0.000000747 0.000000253 0.000000986 58 6 -0.000000062 0.000002560 0.000000775 59 1 -0.000000851 0.000000530 0.000000223 60 6 -0.000001230 0.000002245 0.000000487 61 1 0.000000381 0.000000746 0.000001271 62 1 -0.000001529 0.000001095 -0.000000920 63 1 -0.000000085 0.000001126 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005794 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 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 4 5 6 7 8 9 10 11 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11871 0.00006 0.00015 0.00028 0.00037 Eigenvalues --- 0.00054 0.00066 0.00077 0.00083 0.00105 Eigenvalues --- 0.00118 0.00158 0.00173 0.00186 0.00243 Eigenvalues --- 0.00266 0.00271 0.00357 0.00404 0.00411 Eigenvalues --- 0.00565 0.00659 0.00805 0.00856 0.00867 Eigenvalues --- 0.01134 0.01247 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01709 0.01888 0.01967 0.02405 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03391 0.03499 0.03855 0.04013 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08179 Eigenvalues --- 0.08595 0.08936 0.09185 0.09494 0.09622 Eigenvalues --- 0.09664 0.09910 0.10293 0.10320 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12461 0.12914 0.13011 Eigenvalues --- 0.13214 0.13812 0.14501 0.14792 0.15604 Eigenvalues --- 0.16139 0.17577 0.17647 0.18341 0.18466 Eigenvalues --- 0.18611 0.19762 0.20021 0.20480 0.20486 Eigenvalues --- 0.20584 0.21217 0.21976 0.22297 0.22568 Eigenvalues --- 0.23328 0.23623 0.24570 0.24901 0.25473 Eigenvalues --- 0.26250 0.26854 0.30109 0.30486 0.33146 Eigenvalues --- 0.34200 0.36000 0.37759 0.37831 0.40814 Eigenvalues --- 0.42784 0.43213 0.44177 0.44433 0.45956 Eigenvalues --- 0.48753 0.50554 0.53391 0.55317 0.56837 Eigenvalues --- 0.56938 0.58062 0.59981 0.61695 0.63111 Eigenvalues --- 0.64002 0.67062 0.68499 0.68678 0.69270 Eigenvalues --- 0.72245 0.74695 0.75895 0.76580 0.78198 Eigenvalues --- 0.78736 0.79384 0.79486 0.80257 0.81103 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85211 Eigenvalues --- 0.85630 0.85869 0.86851 0.87962 0.88595 Eigenvalues --- 0.89641 0.90110 0.90862 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02247 1.02901 1.10854 Eigenvalues --- 1.11014 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60990 0.51677 0.28088 -0.27181 -0.21394 Y36 Y37 Z36 X37 X35 1 -0.20313 -0.18685 -0.15023 -0.14950 -0.12192 RFO step: Lambda0=1.828344490D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000013 -0.000020 0.000000 0.000000 -0.000003 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56213 0.00000 0.00000 -0.00003 -0.00002 -3.56215 Y1 3.50711 0.00000 0.00000 -0.00033 -0.00036 3.50676 Z1 1.46542 0.00000 0.00000 0.00028 0.00027 1.46568 X2 -5.34912 0.00000 0.00000 -0.00009 -0.00008 -5.34920 Y2 3.17494 0.00000 0.00000 -0.00056 -0.00058 3.17436 Z2 -0.50936 0.00000 0.00000 0.00037 0.00036 -0.50901 X3 -0.98572 0.00000 0.00000 -0.00006 -0.00005 -0.98576 Y3 3.25288 0.00000 0.00000 0.00005 0.00003 3.25290 Z3 0.17676 0.00000 0.00000 0.00011 0.00011 0.17687 X4 -1.57030 0.00000 0.00000 -0.00012 -0.00010 -1.57040 Y4 2.50495 0.00000 0.00000 0.00041 0.00039 2.50534 Z4 -2.29615 0.00000 0.00000 0.00002 0.00001 -2.29614 X5 3.24486 0.00000 0.00000 -0.00010 -0.00009 3.24477 Y5 1.15398 0.00000 0.00000 0.00019 0.00018 1.15415 Z5 -0.26092 0.00000 0.00000 -0.00061 -0.00060 -0.26152 X6 5.27213 0.00000 0.00000 0.00005 0.00006 5.27220 Y6 0.01883 0.00000 0.00000 0.00000 -0.00002 0.01881 Z6 1.03179 0.00000 0.00000 -0.00104 -0.00102 1.03077 X7 4.29955 0.00000 0.00000 -0.00022 -0.00021 4.29934 Y7 3.75310 0.00000 0.00000 0.00034 0.00032 3.75342 Z7 -0.97767 0.00000 0.00000 -0.00029 -0.00028 -0.97795 X8 5.88688 0.00000 0.00000 0.00001 0.00001 5.88690 Y8 4.27758 0.00000 0.00000 -0.00001 -0.00003 4.27755 Z8 1.11551 0.00000 0.00000 -0.00038 -0.00036 1.11515 X9 2.34655 0.00000 0.00000 -0.00028 -0.00026 2.34628 Y9 5.81125 0.00000 0.00000 0.00041 0.00040 5.81165 Z9 -1.38374 0.00000 0.00000 0.00029 0.00030 -1.38344 X10 0.22408 0.00000 0.00000 -0.00016 -0.00015 0.22393 Y10 5.64224 0.00000 0.00000 0.00008 0.00006 5.64230 Z10 0.24858 0.00000 0.00000 0.00042 0.00042 0.24901 X11 -4.00635 0.00000 0.00000 -0.00071 -0.00068 -4.00703 Y11 6.15558 0.00000 0.00000 0.00045 0.00042 6.15600 Z11 -3.72339 0.00000 0.00000 0.00105 0.00104 -3.72236 X12 -5.25114 0.00000 0.00000 -0.00011 -0.00008 -5.25123 Y12 1.68622 0.00000 0.00000 0.00055 0.00052 1.68675 Z12 -4.78110 0.00000 0.00000 -0.00003 -0.00004 -4.78115 X13 -4.06307 0.00000 0.00000 -0.00027 -0.00025 -4.06332 Y13 3.41048 0.00000 0.00000 0.00021 0.00019 3.41067 Z13 -2.84036 0.00000 0.00000 0.00036 0.00035 -2.84001 X14 7.00594 0.00000 0.00000 0.00014 0.00014 7.00608 Y14 1.94689 0.00000 0.00000 -0.00012 -0.00014 1.94675 Z14 1.83048 0.00000 0.00000 -0.00094 -0.00091 1.82957 X15 9.49891 0.00000 0.00000 -0.00004 -0.00003 9.49887 Y15 1.53730 0.00000 0.00000 0.00016 0.00015 1.53745 Z15 0.45113 0.00000 0.00000 -0.00134 -0.00131 0.44983 X16 7.28547 0.00000 0.00000 0.00051 0.00051 7.28598 Y16 1.90179 0.00000 0.00000 -0.00064 -0.00065 1.90114 Z16 4.67775 0.00000 0.00000 -0.00098 -0.00096 4.67680 X17 -3.85092 0.00000 0.00000 0.00025 0.00025 -3.85067 Y17 2.03654 0.00000 0.00000 -0.00039 -0.00042 2.03612 Z17 2.87448 0.00000 0.00000 0.00027 0.00025 2.87473 X18 -3.72499 0.00000 0.00000 -0.00022 -0.00022 -3.72521 Y18 5.37453 0.00000 0.00000 -0.00036 -0.00039 5.37414 Z18 2.33106 0.00000 0.00000 0.00032 0.00031 2.33136 X19 2.79443 0.00000 0.00000 -0.00032 -0.00030 2.79413 Y19 0.04806 0.00000 0.00000 0.00045 0.00043 0.04849 Z19 -1.93690 0.00000 0.00000 -0.00073 -0.00072 -1.93762 X20 5.43546 0.00000 0.00000 -0.00042 -0.00040 5.43506 Y20 3.59490 0.00000 0.00000 0.00065 0.00064 3.59554 Z20 -2.70652 0.00000 0.00000 -0.00044 -0.00043 -2.70694 X21 3.20040 0.00000 0.00000 -0.00025 -0.00024 3.20016 Y21 7.65124 0.00000 0.00000 0.00034 0.00032 7.65156 Z21 -1.03032 0.00000 0.00000 0.00060 0.00061 -1.02970 X22 1.71705 0.00000 0.00000 -0.00044 -0.00042 1.71664 Y22 5.74072 0.00000 0.00000 0.00081 0.00080 5.74152 Z22 -3.35169 0.00000 0.00000 0.00033 0.00034 -3.35136 X23 -2.86574 0.00000 0.00000 -0.00077 -0.00074 -2.86648 Y23 6.32314 0.00000 0.00000 0.00105 0.00103 6.32417 Z23 -5.43536 0.00000 0.00000 0.00107 0.00106 -5.43430 X24 -3.20633 0.00000 0.00000 -0.00086 -0.00085 -3.20718 Y24 7.37658 0.00000 0.00000 0.00022 0.00020 7.37677 Z24 -2.27089 0.00000 0.00000 0.00133 0.00131 -2.26958 X25 -5.92840 0.00000 0.00000 -0.00081 -0.00079 -5.92919 Y25 6.77542 0.00000 0.00000 0.00025 0.00022 6.77564 Z25 -4.14575 0.00000 0.00000 0.00124 0.00122 -4.14453 X26 -4.23836 0.00000 0.00000 -0.00049 -0.00045 -4.23882 Y26 1.83491 0.00000 0.00000 0.00147 0.00145 1.83636 Z26 -6.57143 0.00000 0.00000 -0.00015 -0.00016 -6.57159 X27 -7.21630 0.00000 0.00000 -0.00032 -0.00029 -7.21659 Y27 2.23240 0.00000 0.00000 0.00007 0.00004 2.23244 Z27 -5.08580 0.00000 0.00000 0.00052 0.00050 -5.08530 X28 -5.19675 0.00000 0.00000 0.00060 0.00063 -5.19612 Y28 -0.26008 0.00000 0.00000 0.00034 0.00031 -0.25977 Z28 -4.12190 0.00000 0.00000 -0.00074 -0.00076 -4.12266 X29 10.24361 0.00000 0.00000 0.00004 0.00005 10.24366 Y29 -0.33515 0.00000 0.00000 0.00009 0.00007 -0.33508 Z29 0.89540 0.00000 0.00000 -0.00179 -0.00175 0.89365 X30 10.87744 0.00000 0.00000 0.00001 0.00002 10.87746 Y30 2.95762 0.00000 0.00000 0.00007 0.00006 2.95768 Z30 1.03489 0.00000 0.00000 -0.00126 -0.00122 1.03367 X31 9.22838 0.00000 0.00000 -0.00032 -0.00030 9.22808 Y31 1.66126 0.00000 0.00000 0.00054 0.00052 1.66178 Z31 -1.59080 0.00000 0.00000 -0.00128 -0.00125 -1.59205 X32 8.11248 0.00000 0.00000 0.00067 0.00067 8.11315 Y32 0.10653 0.00000 0.00000 -0.00071 -0.00073 0.10580 Z32 5.27063 0.00000 0.00000 -0.00143 -0.00141 5.26922 X33 5.42198 0.00000 0.00000 0.00061 0.00060 5.42258 Y33 2.11524 0.00000 0.00000 -0.00089 -0.00091 2.11433 Z33 5.52440 0.00000 0.00000 -0.00070 -0.00068 5.52372 X34 8.52549 0.00000 0.00000 0.00052 0.00052 8.52601 Y34 3.43326 0.00000 0.00000 -0.00070 -0.00071 3.43255 Z34 5.29216 0.00000 0.00000 -0.00086 -0.00083 5.29133 X35 1.21400 0.00000 0.00000 0.00046 0.00045 1.21445 Y35 1.85235 0.00000 0.00000 -0.00018 -0.00019 1.85216 Z35 3.84171 0.00001 0.00000 -0.00026 -0.00026 3.84145 X36 -2.34641 0.00000 0.00000 -0.00022 -0.00020 -2.34661 Y36 -3.98902 0.00000 0.00000 -0.00027 -0.00029 -3.98931 Z36 1.27402 0.00000 0.00000 0.00002 0.00001 1.27403 X37 -0.87797 0.00000 0.00000 0.00018 0.00020 -0.87777 Y37 -3.60455 0.00000 0.00000 -0.00014 -0.00016 -3.60471 Z37 -0.83508 0.00000 0.00000 0.00032 0.00031 -0.83476 X38 0.88181 0.00000 0.00000 0.00012 0.00013 0.88194 Y38 1.40999 0.00000 0.00000 -0.00003 -0.00005 1.40994 Z38 1.41896 0.00000 0.00000 -0.00028 -0.00027 1.41868 X39 -0.16045 0.00000 0.00000 0.00030 0.00031 -0.16015 Y39 -1.00919 0.00000 0.00000 -0.00004 -0.00006 -1.00925 Z39 2.21495 0.00000 0.00000 -0.00023 -0.00023 2.21472 X40 -1.66166 0.00000 0.00000 0.00039 0.00041 -1.66125 Y40 -2.42885 0.00000 0.00000 -0.00022 -0.00024 -2.42908 Z40 -2.32562 0.00000 0.00000 0.00014 0.00014 -2.32549 X41 1.54937 0.00000 0.00000 0.00025 0.00027 1.54964 Y41 -4.78756 0.00000 0.00000 -0.00025 -0.00027 -4.78782 Z41 -1.38028 0.00000 0.00000 0.00068 0.00069 -1.37959 X42 2.94665 0.00000 0.00000 -0.00013 -0.00012 2.94653 Y42 -6.11776 0.00000 0.00000 -0.00036 -0.00038 -6.11814 Z42 0.43107 0.00000 0.00000 0.00088 0.00089 0.43196 X43 2.53313 0.00000 0.00000 0.00069 0.00073 2.53386 Y43 -4.53647 0.00000 0.00000 -0.00021 -0.00023 -4.53670 Z43 -3.82242 0.00000 0.00000 0.00088 0.00089 -3.82153 X44 5.25748 0.00000 0.00000 -0.00004 -0.00002 5.25745 Y44 -7.17235 0.00000 0.00000 -0.00040 -0.00042 -7.17277 Z44 -0.19615 0.00000 0.00000 0.00129 0.00131 -0.19484 X45 2.25211 0.00000 0.00000 -0.00051 -0.00050 2.25161 Y45 -6.29699 0.00000 0.00000 -0.00045 -0.00047 -6.29746 Z45 2.34770 0.00000 0.00000 0.00074 0.00075 2.34845 X46 4.84988 0.00000 0.00000 0.00080 0.00084 4.85072 Y46 -5.59577 0.00000 0.00000 -0.00022 -0.00024 -5.59601 Z46 -4.44815 0.00000 0.00000 0.00128 0.00130 -4.44685 X47 1.46799 0.00000 0.00000 0.00098 0.00102 1.46900 Y47 -3.50033 0.00000 0.00000 -0.00016 -0.00018 -3.50051 Z47 -5.23531 0.00000 0.00000 0.00070 0.00070 -5.23461 X48 6.21716 0.00000 0.00000 0.00044 0.00047 6.21763 Y48 -6.91402 0.00000 0.00000 -0.00031 -0.00033 -6.91434 Z48 -2.63458 0.00000 0.00000 0.00149 0.00151 -2.63307 X49 6.32832 0.00000 0.00000 -0.00035 -0.00034 6.32798 Y49 -8.18795 0.00000 0.00000 -0.00050 -0.00052 -8.18847 Z49 1.22319 0.00000 0.00000 0.00145 0.00147 1.22467 X50 5.58806 0.00000 0.00000 0.00116 0.00120 5.58926 Y50 -5.38651 0.00000 0.00000 -0.00016 -0.00017 -5.38669 Z50 -6.34636 0.00000 0.00000 0.00143 0.00145 -6.34491 X51 8.03054 0.00000 0.00000 0.00051 0.00055 8.03109 Y51 -7.73680 0.00000 0.00000 -0.00032 -0.00034 -7.73713 Z51 -3.11331 0.00000 0.00000 0.00181 0.00183 -3.11148 X52 -1.58229 0.00000 0.00000 -0.00036 -0.00035 -1.58264 Y52 -5.10356 0.00000 0.00000 -0.00010 -0.00012 -5.10369 Z52 2.81422 0.00000 0.00000 0.00021 0.00020 2.81442 X53 -5.00685 0.00000 0.00000 -0.00017 -0.00016 -5.00701 Y53 -3.27681 0.00000 0.00000 -0.00014 -0.00017 -3.27698 Z53 1.51390 0.00000 0.00000 -0.00026 -0.00028 1.51362 X54 -5.95830 0.00000 0.00000 -0.00045 -0.00045 -5.95875 Y54 -2.59008 0.00000 0.00000 -0.00054 -0.00056 -2.59064 Z54 3.88286 0.00000 0.00000 -0.00025 -0.00027 3.88258 X55 -6.64255 0.00000 0.00000 0.00012 0.00014 -6.64241 Y55 -3.38364 0.00000 0.00000 0.00046 0.00043 -3.38321 Z55 -0.55257 0.00000 0.00000 -0.00053 -0.00056 -0.55313 X56 -8.48039 0.00000 0.00000 -0.00042 -0.00042 -8.48082 Y56 -1.93794 0.00000 0.00000 -0.00032 -0.00035 -1.93829 Z56 4.15446 0.00000 0.00000 -0.00050 -0.00053 4.15393 X57 -4.69670 0.00000 0.00000 -0.00070 -0.00070 -4.69741 Y57 -2.53391 0.00000 0.00000 -0.00103 -0.00106 -2.53497 Z57 5.49669 0.00000 0.00000 -0.00004 -0.00005 5.49663 X58 -9.17588 0.00000 0.00000 0.00016 0.00018 -9.17570 Y58 -2.76318 0.00000 0.00000 0.00069 0.00066 -2.76252 Z58 -0.27007 0.00000 0.00000 -0.00079 -0.00083 -0.27089 X59 -5.94600 0.00000 0.00000 0.00032 0.00035 -5.94566 Y59 -4.02161 0.00000 0.00000 0.00073 0.00070 -4.02091 Z59 -2.37006 0.00000 0.00000 -0.00055 -0.00057 -2.37062 X60 -10.09339 0.00000 0.00000 -0.00011 -0.00010 -10.09349 Y60 -2.02085 0.00000 0.00000 0.00030 0.00027 -2.02058 Z60 2.07580 0.00000 0.00000 -0.00077 -0.00081 2.07499 X61 -9.19677 0.00000 0.00000 -0.00064 -0.00065 -9.19741 Y61 -1.37624 0.00000 0.00000 -0.00063 -0.00066 -1.37690 Z61 5.98868 0.00000 0.00000 -0.00049 -0.00052 5.98816 X62 -10.43287 0.00000 0.00000 0.00039 0.00041 -10.43246 Y62 -2.86362 0.00000 0.00000 0.00116 0.00113 -2.86249 Z62 -1.88325 0.00000 0.00000 -0.00101 -0.00104 -1.88429 X63 -12.06927 0.00000 0.00000 -0.00009 -0.00008 -12.06936 Y63 -1.52782 0.00000 0.00000 0.00047 0.00044 -1.52738 Z63 2.29379 0.00000 0.00000 -0.00097 -0.00101 2.29277 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.308914D-09 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 -1.881651 -1.864058 -0.762206 2 8 0 -2.828822 -1.681721 0.280286 3 6 0 -0.519306 -1.722048 -0.079710 4 8 0 -0.830876 -1.316864 1.225491 5 6 0 1.717186 -0.605747 0.146200 6 8 0 2.789789 -0.008390 -0.541072 7 6 0 2.277202 -1.977259 0.536604 8 8 0 3.119057 -2.261722 -0.567878 9 6 0 1.245347 -3.066540 0.758450 10 8 0 0.123086 -2.985598 -0.107349 11 6 0 -2.117781 -3.245062 1.993707 12 6 0 -2.780949 -0.876917 2.534888 13 6 0 -2.149566 -1.796012 1.515503 14 6 0 3.709583 -1.030250 -0.954813 15 6 0 5.027493 -0.805688 -0.224888 16 6 0 3.859388 -1.017534 -2.461472 17 1 0 -2.034828 -1.091903 -1.514029 18 1 0 -1.965687 -2.855906 -1.212726 19 1 0 1.476680 -0.014219 1.028314 20 1 0 2.877004 -1.885566 1.451555 21 1 0 1.699114 -4.040812 0.579328 22 1 0 0.910892 -3.021941 1.799127 23 1 0 -1.515111 -3.325966 2.900978 24 1 0 -1.692507 -3.896264 1.230443 25 1 0 -3.134625 -3.573002 2.218492 26 1 0 -2.246156 -0.947802 3.483542 27 1 0 -3.820654 -1.166255 2.696892 28 1 0 -2.753187 0.150452 2.178487 29 1 0 5.420155 0.184051 -0.466979 30 1 0 5.758678 -1.558331 -0.527177 31 1 0 4.883070 -0.863353 0.855938 32 1 0 4.295812 -0.069174 -2.781833 33 1 0 2.874036 -1.135551 -2.909877 34 1 0 4.517371 -1.829264 -2.779632 35 8 0 0.645929 -0.993824 -2.023290 36 6 0 -1.245457 2.104481 -0.690825 37 6 0 -0.469108 1.910981 0.427529 38 6 0 0.468091 -0.750186 -0.743271 39 8 0 -0.085108 0.525719 -1.175057 40 1 0 -0.883527 1.294273 1.220715 41 6 0 0.813995 2.541524 0.712432 42 6 0 1.553069 3.239338 -0.250791 43 6 0 1.333567 2.419570 2.006234 44 6 0 2.774600 3.802125 0.077951 45 1 0 1.186337 3.325718 -1.266074 46 6 0 2.558236 2.984834 2.334171 47 1 0 0.770171 1.876073 2.757591 48 6 0 3.281458 3.676270 1.369803 49 1 0 3.341025 4.334762 -0.676723 50 1 0 2.948094 2.882540 3.339854 51 1 0 4.240046 4.115304 1.620673 52 1 0 -0.841274 2.688554 -1.510054 53 6 0 -2.652469 1.724088 -0.816281 54 6 0 -3.154035 1.350306 -2.067599 55 6 0 -3.519242 1.787265 0.275944 56 6 0 -4.487885 1.001650 -2.210024 57 1 0 -2.485529 1.315393 -2.920704 58 6 0 -4.859051 1.455309 0.127621 59 1 0 -3.152229 2.132812 1.235493 60 6 0 -5.342612 1.052230 -1.111236 61 1 0 -4.865457 0.696394 -3.178755 62 1 0 -5.525172 1.513662 0.980203 63 1 0 -6.387607 0.788519 -1.225641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876982 0.1207177 0.0955012 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 3838.1711258897 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 = 3838.1067328774 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 -0.000070 -0.000001 0.000042 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= 45513075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3881. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3873 144. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3881. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 3850 443. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243112 A.U. after 6 cycles NFock= 6 Conv=0.80D-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 0.000001026 0.000000582 0.000001046 2 8 0.000000756 0.000001274 0.000001306 3 6 0.000000659 -0.000000041 0.000000716 4 8 0.000000025 0.000000923 0.000000817 5 6 0.000000128 -0.000001230 0.000000044 6 8 -0.000000516 -0.000001527 -0.000001214 7 6 0.000000731 -0.000000980 -0.000000149 8 8 0.000001869 -0.000001616 -0.000000349 9 6 0.000001228 -0.000000495 0.000000280 10 8 0.000001614 -0.000000041 0.000000779 11 6 0.000001042 0.000001147 0.000001437 12 6 -0.000000124 0.000002164 0.000001711 13 6 0.000000318 0.000001298 0.000001232 14 6 0.000000647 -0.000002014 -0.000001023 15 6 0.000000434 -0.000002533 -0.000001451 16 6 0.000001133 -0.000002623 -0.000000779 17 1 0.000000407 0.000000264 0.000000250 18 1 0.000000716 0.000000143 0.000000621 19 1 -0.000000197 -0.000000192 -0.000000022 20 1 0.000000156 -0.000000361 -0.000000350 21 1 0.000000730 -0.000000253 0.000000195 22 1 0.000000329 -0.000000052 0.000000261 23 1 0.000000102 0.000000495 0.000000791 24 1 0.000000665 0.000000363 0.000000567 25 1 0.000000527 0.000000782 0.000000805 26 1 -0.000000150 0.000001222 0.000000025 27 1 -0.000000883 0.000000921 0.000000710 28 1 0.000000255 0.000000423 0.000000376 29 1 -0.000000064 -0.000000935 -0.000000768 30 1 0.000000618 -0.000000922 -0.000000555 31 1 0.000000056 -0.000000848 -0.000000664 32 1 0.000000314 -0.000000862 -0.000000621 33 1 0.000001181 -0.000000778 -0.000000445 34 1 0.000000830 -0.000000996 -0.000000348 35 8 0.000000419 -0.000002082 -0.000001907 36 6 -0.000001141 0.000000279 0.000000063 37 6 -0.000000521 0.000000654 -0.000000486 38 6 0.000001298 0.000000076 0.000001207 39 8 0.000000545 0.000000135 0.000000139 40 1 -0.000000314 0.000000293 0.000000082 41 6 -0.000001268 -0.000000366 -0.000000837 42 6 -0.000001670 -0.000000518 -0.000001537 43 6 -0.000001964 -0.000000082 -0.000000948 44 6 -0.000001684 -0.000001290 -0.000001988 45 1 -0.000000438 -0.000000223 -0.000000642 46 6 -0.000001912 -0.000000763 -0.000001438 47 1 -0.000000615 0.000000018 -0.000000105 48 6 -0.000002318 -0.000001114 -0.000002010 49 1 -0.000000846 -0.000000565 -0.000001096 50 1 -0.000001003 -0.000000328 -0.000000554 51 1 -0.000000965 -0.000000721 -0.000001027 52 1 -0.000000255 0.000000152 -0.000000088 53 6 -0.000000224 0.000000920 0.000000246 54 6 0.000000326 0.000000863 0.000000836 55 6 -0.000000501 0.000001796 0.000000706 56 6 -0.000000224 0.000001585 0.000001104 57 1 0.000000061 0.000000073 0.000000022 58 6 -0.000000719 0.000002697 0.000001081 59 1 -0.000000405 0.000000727 0.000000104 60 6 0.000000019 0.000002245 0.000001810 61 1 0.000000240 0.000000520 0.000000447 62 1 -0.000000308 0.000001187 0.000000775 63 1 -0.000000171 0.000001129 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002697 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 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 4 5 6 7 8 9 10 11 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11873 0.00006 0.00015 0.00027 0.00037 Eigenvalues --- 0.00054 0.00067 0.00078 0.00082 0.00105 Eigenvalues --- 0.00118 0.00157 0.00171 0.00185 0.00243 Eigenvalues --- 0.00265 0.00271 0.00356 0.00405 0.00411 Eigenvalues --- 0.00565 0.00659 0.00805 0.00856 0.00867 Eigenvalues --- 0.01134 0.01248 0.01450 0.01474 0.01494 Eigenvalues --- 0.01554 0.01709 0.01888 0.01967 0.02404 Eigenvalues --- 0.02585 0.02748 0.02990 0.03008 0.03168 Eigenvalues --- 0.03303 0.03391 0.03499 0.03856 0.04013 Eigenvalues --- 0.04483 0.04652 0.04956 0.05073 0.05106 Eigenvalues --- 0.05178 0.05291 0.05305 0.05464 0.05472 Eigenvalues --- 0.05612 0.05858 0.05890 0.05962 0.06116 Eigenvalues --- 0.06276 0.06325 0.06481 0.06746 0.07009 Eigenvalues --- 0.07222 0.07367 0.07492 0.07521 0.08179 Eigenvalues --- 0.08595 0.08936 0.09185 0.09494 0.09622 Eigenvalues --- 0.09664 0.09910 0.10293 0.10320 0.10349 Eigenvalues --- 0.10503 0.10598 0.10660 0.11198 0.11577 Eigenvalues --- 0.11870 0.12009 0.12461 0.12915 0.13011 Eigenvalues --- 0.13214 0.13812 0.14501 0.14792 0.15604 Eigenvalues --- 0.16139 0.17577 0.17647 0.18341 0.18466 Eigenvalues --- 0.18611 0.19762 0.20021 0.20480 0.20486 Eigenvalues --- 0.20584 0.21217 0.21976 0.22297 0.22568 Eigenvalues --- 0.23328 0.23623 0.24570 0.24901 0.25473 Eigenvalues --- 0.26250 0.26854 0.30109 0.30486 0.33146 Eigenvalues --- 0.34200 0.36000 0.37759 0.37831 0.40814 Eigenvalues --- 0.42784 0.43213 0.44177 0.44433 0.45957 Eigenvalues --- 0.48753 0.50554 0.53391 0.55317 0.56837 Eigenvalues --- 0.56938 0.58062 0.59981 0.61695 0.63111 Eigenvalues --- 0.64002 0.67062 0.68499 0.68678 0.69270 Eigenvalues --- 0.72245 0.74695 0.75895 0.76580 0.78198 Eigenvalues --- 0.78736 0.79384 0.79487 0.80257 0.81103 Eigenvalues --- 0.82763 0.83996 0.84121 0.84875 0.85211 Eigenvalues --- 0.85630 0.85869 0.86851 0.87962 0.88595 Eigenvalues --- 0.89641 0.90110 0.90862 0.93466 0.94751 Eigenvalues --- 0.97905 1.01861 1.02247 1.02901 1.10854 Eigenvalues --- 1.11014 1.13693 1.13796 1.26828 1.30621 Eigenvalues --- 1.30763 1.30945 1.33461 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Z38 1 0.60995 0.51679 0.28085 -0.27164 -0.21394 Y36 Y37 Z36 X37 X35 1 -0.20317 -0.18685 -0.15029 -0.14950 -0.12186 RFO step: Lambda0=1.683438111D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000000 -0.000014 0.000004 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56215 0.00000 0.00000 -0.00012 -0.00012 -3.56227 Y1 3.50676 0.00000 0.00000 -0.00032 -0.00034 3.50642 Z1 1.46568 0.00000 0.00000 0.00002 0.00002 1.46570 X2 -5.34920 0.00000 0.00000 -0.00006 -0.00006 -5.34926 Y2 3.17436 0.00000 0.00000 -0.00032 -0.00034 3.17402 Z2 -0.50901 0.00000 0.00000 -0.00004 -0.00004 -0.50905 X3 -0.98576 0.00000 0.00000 -0.00007 -0.00008 -0.98584 Y3 3.25290 0.00000 0.00000 -0.00008 -0.00009 3.25281 Z3 0.17687 0.00000 0.00000 0.00005 0.00005 0.17692 X4 -1.57040 0.00000 0.00000 0.00000 0.00001 -1.57039 Y4 2.50534 0.00000 0.00000 0.00008 0.00006 2.50540 Z4 -2.29614 0.00000 0.00000 -0.00002 -0.00002 -2.29616 X5 3.24477 0.00000 0.00000 -0.00004 -0.00004 3.24473 Y5 1.15415 0.00000 0.00000 0.00008 0.00006 1.15421 Z5 -0.26152 0.00000 0.00000 -0.00014 -0.00014 -0.26166 X6 5.27220 0.00000 0.00000 0.00003 0.00003 5.27222 Y6 0.01881 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0.00000 -0.00018 -0.00018 9.22790 Y31 1.66178 0.00000 0.00000 0.00026 0.00025 1.66203 Z31 -1.59205 0.00000 0.00000 -0.00045 -0.00044 -1.59248 X32 8.11315 0.00000 0.00000 0.00032 0.00031 8.11347 Y32 0.10580 0.00000 0.00000 -0.00005 -0.00006 0.10574 Z32 5.26922 0.00000 0.00000 -0.00044 -0.00043 5.26880 X33 5.42258 0.00000 0.00000 0.00030 0.00029 5.42287 Y33 2.11433 0.00000 0.00000 -0.00012 -0.00013 2.11420 Z33 5.52372 0.00000 0.00000 -0.00017 -0.00016 5.52356 X34 8.52601 0.00000 0.00000 0.00025 0.00024 8.52625 Y34 3.43255 0.00000 0.00000 -0.00004 -0.00005 3.43249 Z34 5.29133 0.00000 0.00000 -0.00033 -0.00031 5.29102 X35 1.21445 0.00000 0.00000 0.00008 0.00007 1.21453 Y35 1.85216 0.00000 0.00000 -0.00014 -0.00015 1.85200 Z35 3.84145 0.00000 0.00000 -0.00006 -0.00006 3.84140 X36 -2.34661 0.00000 0.00000 -0.00009 -0.00009 -2.34671 Y36 -3.98931 0.00000 0.00000 -0.00019 -0.00021 -3.98952 Z36 1.27403 0.00000 0.00000 0.00001 0.00001 1.27405 X37 -0.87777 0.00000 0.00000 0.00008 0.00009 -0.87768 Y37 -3.60471 0.00000 0.00000 -0.00002 -0.00003 -3.60475 Z37 -0.83476 0.00000 0.00000 0.00017 0.00017 -0.83459 X38 0.88194 0.00000 0.00000 0.00002 0.00002 0.88196 Y38 1.40994 0.00000 0.00000 -0.00006 -0.00007 1.40987 Z38 1.41868 0.00000 0.00000 -0.00006 -0.00006 1.41863 X39 -0.16015 0.00000 0.00000 0.00013 0.00013 -0.16002 Y39 -1.00925 0.00000 0.00000 -0.00009 -0.00011 -1.00936 Z39 2.21472 0.00000 0.00000 -0.00007 -0.00006 2.21466 X40 -1.66125 0.00000 0.00000 0.00019 0.00019 -1.66106 Y40 -2.42908 0.00000 0.00000 0.00003 0.00001 -2.42907 Z40 -2.32549 0.00000 0.00000 0.00015 0.00015 -2.32533 X41 1.54964 0.00000 0.00000 0.00009 0.00010 1.54973 Y41 -4.78782 0.00000 0.00000 -0.00008 -0.00009 -4.78792 Z41 -1.37959 0.00000 0.00000 0.00025 0.00026 -1.37933 X42 2.94653 0.00000 0.00000 0.00007 0.00008 2.94660 Y42 -6.11814 0.00000 0.00000 0.00006 0.00004 -6.11809 Z42 0.43196 0.00000 0.00000 0.00036 0.00037 0.43233 X43 2.53386 0.00000 0.00000 0.00010 0.00010 2.53396 Y43 -4.53670 0.00000 0.00000 -0.00030 -0.00031 -4.53700 Z43 -3.82153 0.00000 0.00000 0.00024 0.00025 -3.82128 X44 5.25745 0.00000 0.00000 0.00005 0.00006 5.25751 Y44 -7.17277 0.00000 0.00000 -0.00005 -0.00006 -7.17283 Z44 -0.19484 0.00000 0.00000 0.00045 0.00046 -0.19438 X45 2.25161 0.00000 0.00000 0.00008 0.00008 2.25170 Y45 -6.29746 0.00000 0.00000 0.00026 0.00025 -6.29721 Z45 2.34845 0.00000 0.00000 0.00038 0.00039 2.34884 X46 4.85072 0.00000 0.00000 0.00008 0.00009 4.85080 Y46 -5.59601 0.00000 0.00000 -0.00040 -0.00041 -5.59642 Z46 -4.44685 0.00000 0.00000 0.00032 0.00033 -4.44651 X47 1.46900 0.00000 0.00000 0.00012 0.00012 1.46913 Y47 -3.50051 0.00000 0.00000 -0.00039 -0.00041 -3.50092 Z47 -5.23461 0.00000 0.00000 0.00015 0.00016 -5.23444 X48 6.21763 0.00000 0.00000 0.00005 0.00006 6.21769 Y48 -6.91434 0.00000 0.00000 -0.00028 -0.00029 -6.91463 Z48 -2.63307 0.00000 0.00000 0.00042 0.00044 -2.63263 X49 6.32798 0.00000 0.00000 0.00004 0.00004 6.32803 Y49 -8.18847 0.00000 0.00000 0.00006 0.00005 -8.18841 Z49 1.22467 0.00000 0.00000 0.00054 0.00055 1.22522 X50 5.58926 0.00000 0.00000 0.00008 0.00009 5.58935 Y50 -5.38669 0.00000 0.00000 -0.00058 -0.00059 -5.38727 Z50 -6.34491 0.00000 0.00000 0.00030 0.00031 -6.34459 X51 8.03109 0.00000 0.00000 0.00003 0.00004 8.03113 Y51 -7.73713 0.00000 0.00000 -0.00036 -0.00037 -7.73750 Z51 -3.11148 0.00000 0.00000 0.00049 0.00050 -3.11098 X52 -1.58264 0.00000 0.00000 -0.00015 -0.00015 -1.58279 Y52 -5.10369 0.00000 0.00000 -0.00021 -0.00022 -5.10391 Z52 2.81442 0.00000 0.00000 0.00003 0.00004 2.81446 X53 -5.00701 0.00000 0.00000 -0.00005 -0.00005 -5.00705 Y53 -3.27698 0.00000 0.00000 -0.00010 -0.00011 -3.27709 Z53 1.51362 0.00000 0.00000 -0.00005 -0.00005 1.51357 X54 -5.95875 0.00000 0.00000 -0.00017 -0.00018 -5.95893 Y54 -2.59064 0.00000 0.00000 -0.00055 -0.00056 -2.59121 Z54 3.88258 0.00000 0.00000 0.00004 0.00004 3.88262 X55 -6.64241 0.00000 0.00000 0.00011 0.00011 -6.64230 Y55 -3.38321 0.00000 0.00000 0.00054 0.00052 -3.38269 Z55 -0.55313 0.00000 0.00000 -0.00020 -0.00020 -0.55333 X56 -8.48082 0.00000 0.00000 -0.00013 -0.00013 -8.48095 Y56 -1.93829 0.00000 0.00000 -0.00034 -0.00036 -1.93865 Z56 4.15393 0.00000 0.00000 -0.00002 -0.00002 4.15391 X57 -4.69741 0.00000 0.00000 -0.00031 -0.00031 -4.69772 Y57 -2.53497 0.00000 0.00000 -0.00106 -0.00108 -2.53605 Z57 5.49663 0.00000 0.00000 0.00016 0.00016 5.49679 X58 -9.17570 0.00000 0.00000 0.00016 0.00016 -9.17554 Y58 -2.76252 0.00000 0.00000 0.00076 0.00074 -2.76177 Z58 -0.27089 0.00000 0.00000 -0.00027 -0.00028 -0.27117 X59 -5.94566 0.00000 0.00000 0.00018 0.00019 -5.94547 Y59 -4.02091 0.00000 0.00000 0.00085 0.00083 -4.02007 Z59 -2.37062 0.00000 0.00000 -0.00027 -0.00028 -2.37090 X60 -10.09349 0.00000 0.00000 0.00004 0.00004 -10.09345 Y60 -2.02058 0.00000 0.00000 0.00032 0.00030 -2.02028 Z60 2.07499 0.00000 0.00000 -0.00017 -0.00018 2.07481 X61 -9.19741 0.00000 0.00000 -0.00022 -0.00023 -9.19764 Y61 -1.37690 0.00000 0.00000 -0.00070 -0.00072 -1.37762 Z61 5.98816 0.00000 0.00000 0.00005 0.00005 5.98821 X62 -10.43246 0.00000 0.00000 0.00028 0.00029 -10.43217 Y62 -2.86249 0.00000 0.00000 0.00127 0.00125 -2.86123 Z62 -1.88429 0.00000 0.00000 -0.00039 -0.00040 -1.88469 X63 -12.06936 0.00000 0.00000 0.00008 0.00008 -12.06928 Y63 -1.52738 0.00000 0.00000 0.00049 0.00047 -1.52691 Z63 2.29277 0.00000 0.00000 -0.00022 -0.00024 2.29254 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.506612D-10 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 -1.881651 -1.864058 -0.762206 2 8 0 -2.828822 -1.681721 0.280286 3 6 0 -0.519306 -1.722048 -0.079710 4 8 0 -0.830876 -1.316864 1.225491 5 6 0 1.717186 -0.605747 0.146200 6 8 0 2.789789 -0.008390 -0.541072 7 6 0 2.277202 -1.977259 0.536604 8 8 0 3.119057 -2.261722 -0.567878 9 6 0 1.245347 -3.066540 0.758450 10 8 0 0.123086 -2.985598 -0.107349 11 6 0 -2.117781 -3.245062 1.993707 12 6 0 -2.780949 -0.876917 2.534888 13 6 0 -2.149566 -1.796012 1.515503 14 6 0 3.709583 -1.030250 -0.954813 15 6 0 5.027493 -0.805688 -0.224888 16 6 0 3.859388 -1.017534 -2.461472 17 1 0 -2.034828 -1.091903 -1.514029 18 1 0 -1.965687 -2.855906 -1.212726 19 1 0 1.476680 -0.014219 1.028314 20 1 0 2.877004 -1.885566 1.451555 21 1 0 1.699114 -4.040812 0.579328 22 1 0 0.910892 -3.021941 1.799127 23 1 0 -1.515111 -3.325966 2.900978 24 1 0 -1.692507 -3.896264 1.230443 25 1 0 -3.134625 -3.573002 2.218492 26 1 0 -2.246156 -0.947802 3.483542 27 1 0 -3.820654 -1.166255 2.696892 28 1 0 -2.753187 0.150452 2.178487 29 1 0 5.420155 0.184051 -0.466979 30 1 0 5.758678 -1.558331 -0.527177 31 1 0 4.883070 -0.863353 0.855938 32 1 0 4.295812 -0.069174 -2.781833 33 1 0 2.874036 -1.135551 -2.909877 34 1 0 4.517371 -1.829264 -2.779632 35 8 0 0.645929 -0.993824 -2.023290 36 6 0 -1.245457 2.104481 -0.690825 37 6 0 -0.469108 1.910981 0.427529 38 6 0 0.468091 -0.750186 -0.743271 39 8 0 -0.085108 0.525719 -1.175057 40 1 0 -0.883527 1.294273 1.220715 41 6 0 0.813995 2.541524 0.712432 42 6 0 1.553069 3.239338 -0.250791 43 6 0 1.333567 2.419570 2.006234 44 6 0 2.774600 3.802125 0.077951 45 1 0 1.186337 3.325718 -1.266074 46 6 0 2.558236 2.984834 2.334171 47 1 0 0.770171 1.876073 2.757591 48 6 0 3.281458 3.676270 1.369803 49 1 0 3.341025 4.334762 -0.676723 50 1 0 2.948094 2.882540 3.339854 51 1 0 4.240046 4.115304 1.620673 52 1 0 -0.841274 2.688554 -1.510054 53 6 0 -2.652469 1.724088 -0.816281 54 6 0 -3.154035 1.350306 -2.067599 55 6 0 -3.519242 1.787265 0.275944 56 6 0 -4.487885 1.001650 -2.210024 57 1 0 -2.485529 1.315393 -2.920704 58 6 0 -4.859051 1.455309 0.127621 59 1 0 -3.152229 2.132812 1.235493 60 6 0 -5.342612 1.052230 -1.111236 61 1 0 -4.865457 0.696394 -3.178755 62 1 0 -5.525172 1.513662 0.980203 63 1 0 -6.387607 0.788519 -1.225641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876982 0.1207177 0.0955012 ********************************************************************** 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 -- -19.30376 -19.27063 -19.26228 -19.25653 -19.25556 Alpha occ. eigenvalues -- -19.25190 -19.23129 -10.39621 -10.39375 -10.38920 Alpha occ. eigenvalues -- -10.38663 -10.35004 -10.34385 -10.34357 -10.33828 Alpha occ. eigenvalues -- -10.33641 -10.33095 -10.31576 -10.31447 -10.30391 Alpha occ. eigenvalues -- -10.30333 -10.30308 -10.30167 -10.30104 -10.29963 Alpha occ. eigenvalues -- -10.29857 -10.29845 -10.29781 -10.29739 -10.27471 Alpha occ. eigenvalues -- -10.27072 -10.27025 -10.26494 -1.22553 -1.20471 Alpha occ. eigenvalues -- -1.17490 -1.15367 -1.10605 -1.10162 -1.02689 Alpha occ. eigenvalues -- -0.98459 -0.97898 -0.92739 -0.91867 -0.91077 Alpha occ. eigenvalues -- -0.88157 -0.86328 -0.86227 -0.84969 -0.83527 Alpha occ. eigenvalues -- -0.83074 -0.80290 -0.79673 -0.79036 -0.75601 Alpha occ. eigenvalues -- -0.73793 -0.72647 -0.71954 -0.71734 -0.70094 Alpha occ. eigenvalues -- -0.68529 -0.67683 -0.66919 -0.66072 -0.63201 Alpha occ. eigenvalues -- -0.62536 -0.62009 -0.61320 -0.60412 -0.58570 Alpha occ. eigenvalues -- -0.58293 -0.57764 -0.57239 -0.56332 -0.55831 Alpha occ. eigenvalues -- -0.55311 -0.54927 -0.54627 -0.54141 -0.53725 Alpha occ. eigenvalues -- -0.53438 -0.53180 -0.52193 -0.52019 -0.51828 Alpha occ. eigenvalues -- -0.51301 -0.50336 -0.49938 -0.48748 -0.48504 Alpha occ. eigenvalues -- -0.48349 -0.47885 -0.47763 -0.47564 -0.47439 Alpha occ. eigenvalues -- -0.46905 -0.46090 -0.45682 -0.45067 -0.44867 Alpha occ. eigenvalues -- -0.44663 -0.44571 -0.43960 -0.43865 -0.43638 Alpha occ. eigenvalues -- -0.43329 -0.43293 -0.42457 -0.41332 -0.40900 Alpha occ. eigenvalues -- -0.38561 -0.37819 -0.36736 -0.36425 -0.35467 Alpha occ. eigenvalues -- -0.34892 -0.34535 -0.34298 -0.33945 -0.32034 Alpha occ. eigenvalues -- -0.29845 Alpha virt. eigenvalues -- -0.05388 -0.00713 0.04673 0.04728 0.06257 Alpha virt. eigenvalues -- 0.10539 0.10871 0.12065 0.12664 0.13396 Alpha virt. eigenvalues -- 0.13774 0.14394 0.15428 0.15523 0.15877 Alpha virt. eigenvalues -- 0.16398 0.16673 0.16974 0.17764 0.17860 Alpha virt. eigenvalues -- 0.17969 0.18746 0.18881 0.19315 0.19563 Alpha virt. eigenvalues -- 0.19801 0.20322 0.20871 0.21073 0.21375 Alpha virt. eigenvalues -- 0.21496 0.21841 0.22224 0.22681 0.23119 Alpha virt. eigenvalues -- 0.23465 0.23656 0.23720 0.24634 0.24852 Alpha virt. eigenvalues -- 0.25471 0.25662 0.25936 0.26968 0.27582 Alpha virt. eigenvalues -- 0.28020 0.28775 0.29477 0.30549 0.31021 Alpha virt. eigenvalues -- 0.31150 0.31463 0.31681 0.31983 0.32147 Alpha virt. eigenvalues -- 0.33256 0.33775 0.34314 0.34579 0.35114 Alpha virt. eigenvalues -- 0.35309 0.36021 0.36387 0.36765 0.37115 Alpha virt. eigenvalues -- 0.37441 0.37952 0.38114 0.38901 0.39159 Alpha virt. eigenvalues -- 0.39680 0.40749 0.41333 0.41617 0.42421 Alpha virt. eigenvalues -- 0.43140 0.43628 0.44350 0.45116 0.45777 Alpha virt. eigenvalues -- 0.45894 0.46481 0.46915 0.47493 0.48337 Alpha virt. eigenvalues -- 0.48398 0.48596 0.48867 0.49006 0.49697 Alpha virt. eigenvalues -- 0.49996 0.50214 0.50278 0.50604 0.51049 Alpha virt. eigenvalues -- 0.51476 0.51929 0.52214 0.52587 0.53261 Alpha virt. eigenvalues -- 0.53548 0.53698 0.54257 0.54406 0.55070 Alpha virt. eigenvalues -- 0.55219 0.55672 0.56924 0.57271 0.57745 Alpha virt. eigenvalues -- 0.58269 0.58849 0.59138 0.59291 0.60068 Alpha virt. eigenvalues -- 0.60372 0.60836 0.61491 0.61978 0.62240 Alpha virt. eigenvalues -- 0.62606 0.63456 0.63728 0.64487 0.64541 Alpha virt. eigenvalues -- 0.65094 0.65507 0.65647 0.66040 0.66470 Alpha virt. eigenvalues -- 0.66903 0.67344 0.67471 0.67724 0.67927 Alpha virt. eigenvalues -- 0.68012 0.68196 0.68273 0.68863 0.69134 Alpha virt. eigenvalues -- 0.69338 0.69696 0.70123 0.70204 0.70575 Alpha virt. eigenvalues -- 0.70910 0.71340 0.71444 0.71861 0.72128 Alpha virt. eigenvalues -- 0.72433 0.72765 0.73204 0.73907 0.74178 Alpha virt. eigenvalues -- 0.74847 0.75620 0.76193 0.76917 0.77549 Alpha virt. eigenvalues -- 0.77935 0.78463 0.79229 0.79528 0.80137 Alpha virt. eigenvalues -- 0.81189 0.81489 0.81894 0.82438 0.82869 Alpha virt. eigenvalues -- 0.83204 0.83957 0.84427 0.86215 0.86606 Alpha virt. eigenvalues -- 0.87881 0.88467 0.88674 0.89840 0.90174 Alpha virt. eigenvalues -- 0.90620 0.91384 0.92403 0.92689 0.93677 Alpha virt. eigenvalues -- 0.93864 0.94284 0.95261 0.95882 0.96245 Alpha virt. eigenvalues -- 0.96891 0.97113 0.98234 0.99243 0.99504 Alpha virt. eigenvalues -- 1.00252 1.00648 1.01616 1.02198 1.02843 Alpha virt. eigenvalues -- 1.03078 1.03851 1.05725 1.06178 1.06827 Alpha virt. eigenvalues -- 1.07162 1.07994 1.09022 1.09655 1.10241 Alpha virt. eigenvalues -- 1.11052 1.11495 1.11915 1.12840 1.13276 Alpha virt. eigenvalues -- 1.13904 1.14414 1.15453 1.15596 1.16519 Alpha virt. eigenvalues -- 1.17039 1.17588 1.18509 1.19109 1.20009 Alpha virt. eigenvalues -- 1.20769 1.21122 1.21412 1.22300 1.22980 Alpha virt. eigenvalues -- 1.23695 1.23948 1.25849 1.26311 1.27375 Alpha virt. eigenvalues -- 1.27572 1.28882 1.30134 1.31090 1.32284 Alpha virt. eigenvalues -- 1.32937 1.34051 1.34855 1.35425 1.36071 Alpha virt. eigenvalues -- 1.37088 1.37827 1.39510 1.40165 1.41818 Alpha virt. eigenvalues -- 1.43608 1.44177 1.45426 1.45901 1.46650 Alpha virt. eigenvalues -- 1.47877 1.47954 1.49092 1.50045 1.50573 Alpha virt. eigenvalues -- 1.51832 1.52219 1.52522 1.53161 1.53771 Alpha virt. eigenvalues -- 1.54083 1.54523 1.54739 1.55124 1.55338 Alpha virt. eigenvalues -- 1.55435 1.56323 1.56651 1.57435 1.57881 Alpha virt. eigenvalues -- 1.58378 1.59717 1.60003 1.60307 1.60802 Alpha virt. eigenvalues -- 1.61080 1.61276 1.62068 1.62392 1.63002 Alpha virt. eigenvalues -- 1.63356 1.63674 1.63730 1.64697 1.64846 Alpha virt. eigenvalues -- 1.65197 1.66099 1.66466 1.67089 1.67146 Alpha virt. eigenvalues -- 1.67558 1.68142 1.68513 1.69223 1.69495 Alpha virt. eigenvalues -- 1.69863 1.70151 1.70835 1.71765 1.71832 Alpha virt. eigenvalues -- 1.72235 1.72738 1.73340 1.74192 1.74410 Alpha virt. eigenvalues -- 1.75261 1.75917 1.76469 1.77180 1.77701 Alpha virt. eigenvalues -- 1.78240 1.78933 1.79014 1.79560 1.80231 Alpha virt. eigenvalues -- 1.80386 1.80815 1.81286 1.82598 1.83258 Alpha virt. eigenvalues -- 1.83556 1.83876 1.84856 1.85055 1.85243 Alpha virt. eigenvalues -- 1.85801 1.86261 1.86627 1.87277 1.87754 Alpha virt. eigenvalues -- 1.87808 1.88208 1.89263 1.91650 1.91917 Alpha virt. eigenvalues -- 1.92143 1.92735 1.93942 1.94597 1.95060 Alpha virt. eigenvalues -- 1.95994 1.96346 1.97021 1.97479 1.98310 Alpha virt. eigenvalues -- 1.98711 1.99092 1.99287 1.99658 1.99944 Alpha virt. eigenvalues -- 2.00039 2.00280 2.00712 2.00869 2.01046 Alpha virt. eigenvalues -- 2.01852 2.02106 2.02343 2.03245 2.03449 Alpha virt. eigenvalues -- 2.03887 2.04255 2.05045 2.06102 2.06799 Alpha virt. eigenvalues -- 2.07394 2.08128 2.08465 2.09004 2.10421 Alpha virt. eigenvalues -- 2.11106 2.12104 2.13391 2.14792 2.15573 Alpha virt. eigenvalues -- 2.16672 2.16929 2.17587 2.18281 2.20646 Alpha virt. eigenvalues -- 2.21448 2.22010 2.23521 2.24144 2.25540 Alpha virt. eigenvalues -- 2.26099 2.26275 2.27449 2.28022 2.28398 Alpha virt. eigenvalues -- 2.30323 2.32010 2.32789 2.33486 2.34419 Alpha virt. eigenvalues -- 2.35494 2.35882 2.37086 2.37425 2.38264 Alpha virt. eigenvalues -- 2.39499 2.39640 2.40579 2.41141 2.41541 Alpha virt. eigenvalues -- 2.41889 2.42354 2.42838 2.43326 2.43977 Alpha virt. eigenvalues -- 2.45587 2.45669 2.46720 2.48158 2.49003 Alpha virt. eigenvalues -- 2.49886 2.50246 2.51722 2.51939 2.52512 Alpha virt. eigenvalues -- 2.53574 2.54307 2.55285 2.56857 2.57394 Alpha virt. eigenvalues -- 2.57877 2.58994 2.60216 2.61064 2.61582 Alpha virt. eigenvalues -- 2.62233 2.63699 2.64146 2.64779 2.64962 Alpha virt. eigenvalues -- 2.65233 2.65443 2.66432 2.66869 2.67494 Alpha virt. eigenvalues -- 2.68228 2.68413 2.68653 2.69587 2.69939 Alpha virt. eigenvalues -- 2.70014 2.71112 2.71220 2.72055 2.72824 Alpha virt. eigenvalues -- 2.72984 2.73407 2.73801 2.74019 2.74695 Alpha virt. eigenvalues -- 2.74912 2.75635 2.77039 2.77658 2.78019 Alpha virt. eigenvalues -- 2.78786 2.78951 2.80595 2.81551 2.83380 Alpha virt. eigenvalues -- 2.83917 2.84586 2.85799 2.86556 2.87406 Alpha virt. eigenvalues -- 2.87736 2.88643 2.89144 2.90178 2.91623 Alpha virt. eigenvalues -- 2.92055 2.92742 2.93236 2.93924 2.94075 Alpha virt. eigenvalues -- 2.94860 2.95875 2.96373 2.96839 2.97475 Alpha virt. eigenvalues -- 2.98079 2.98660 2.99609 3.00250 3.00340 Alpha virt. eigenvalues -- 3.00534 3.01712 3.03385 3.03608 3.05794 Alpha virt. eigenvalues -- 3.05957 3.07290 3.07923 3.08697 3.09220 Alpha virt. eigenvalues -- 3.09657 3.11280 3.12282 3.12724 3.13944 Alpha virt. eigenvalues -- 3.15786 3.16354 3.16836 3.18354 3.19567 Alpha virt. eigenvalues -- 3.20148 3.20650 3.21248 3.21793 3.23305 Alpha virt. eigenvalues -- 3.25788 3.26454 3.26919 3.27409 3.28550 Alpha virt. eigenvalues -- 3.29404 3.30775 3.31286 3.31993 3.33455 Alpha virt. eigenvalues -- 3.34125 3.35606 3.36831 3.38716 3.40503 Alpha virt. eigenvalues -- 3.41473 3.43041 3.43758 3.45520 3.46539 Alpha virt. eigenvalues -- 3.47349 3.47450 3.48739 3.50442 3.51825 Alpha virt. eigenvalues -- 3.53168 3.55140 3.57318 3.57587 3.59225 Alpha virt. eigenvalues -- 3.60116 3.61165 3.62639 3.64106 3.71821 Alpha virt. eigenvalues -- 3.72382 3.76090 3.78536 3.79797 3.87613 Alpha virt. eigenvalues -- 3.88038 3.88958 3.89141 3.91038 3.91819 Alpha virt. eigenvalues -- 3.92900 3.93017 3.95339 3.96196 4.01246 Alpha virt. eigenvalues -- 4.01980 4.03998 4.06582 4.07143 4.08065 Alpha virt. eigenvalues -- 4.10847 4.11627 4.12527 4.13693 4.13919 Alpha virt. eigenvalues -- 4.19954 4.21462 4.22171 4.22521 4.23380 Alpha virt. eigenvalues -- 4.24030 4.25402 4.27071 4.28276 4.31576 Alpha virt. eigenvalues -- 4.35176 4.38286 4.38761 4.39401 4.44344 Alpha virt. eigenvalues -- 4.45480 4.63949 4.92897 4.93657 5.04416 Alpha virt. eigenvalues -- 5.13066 5.15253 5.16222 5.17456 5.20003 Alpha virt. eigenvalues -- 5.22868 5.24559 5.28206 5.33983 5.41636 Alpha virt. eigenvalues -- 5.42751 5.45811 5.50783 5.57094 5.66590 Alpha virt. eigenvalues -- 5.70128 5.79679 5.85827 5.93537 5.98230 Alpha virt. eigenvalues -- 23.62378 23.71983 23.76377 23.80756 23.81549 Alpha virt. eigenvalues -- 23.86864 23.96248 23.98210 23.99983 24.00495 Alpha virt. eigenvalues -- 24.03658 24.04628 24.05413 24.05992 24.06333 Alpha virt. eigenvalues -- 24.07077 24.08449 24.08813 24.08956 24.18965 Alpha virt. eigenvalues -- 24.19326 24.22276 24.23556 24.23690 24.32341 Alpha virt. eigenvalues -- 24.32617 49.99704 50.06407 50.08120 50.08851 Alpha virt. eigenvalues -- 50.12155 50.13897 50.15412 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.076460 2 O -0.385746 3 C 0.063419 4 O -0.368983 5 C 0.003775 6 O -0.384006 7 C -0.039240 8 O -0.382972 9 C 0.021945 10 O -0.377807 11 C -0.259104 12 C -0.266812 13 C 0.137736 14 C 0.149766 15 C -0.243837 16 C -0.268654 17 H 0.149755 18 H 0.135353 19 H 0.165852 20 H 0.147812 21 H 0.141793 22 H 0.143300 23 H 0.132144 24 H 0.132003 25 H 0.130146 26 H 0.135697 27 H 0.137146 28 H 0.114847 29 H 0.126171 30 H 0.123884 31 H 0.118353 32 H 0.120050 33 H 0.128294 34 H 0.121469 35 O -0.418330 36 C 0.016789 37 C -0.150017 38 C 0.435893 39 O -0.355385 40 H 0.179997 41 C -0.032088 42 C -0.070904 43 C -0.107483 44 C -0.122377 45 H 0.129401 46 C -0.116400 47 H 0.138662 48 C -0.103837 49 H 0.134982 50 H 0.136196 51 H 0.137203 52 H 0.188435 53 C -0.042720 54 C -0.107108 55 C -0.103522 56 C -0.117812 57 H 0.133817 58 C -0.114041 59 H 0.150423 60 C -0.106300 61 H 0.135628 62 H 0.134661 63 H 0.136229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361568 2 O -0.385746 3 C 0.063419 4 O -0.368983 5 C 0.169627 6 O -0.384006 7 C 0.108572 8 O -0.382972 9 C 0.307038 10 O -0.377807 11 C 0.135189 12 C 0.120879 13 C 0.137736 14 C 0.149766 15 C 0.124570 16 C 0.101159 35 O -0.418330 36 C 0.205224 37 C 0.029980 38 C 0.435893 39 O -0.355385 41 C -0.032088 42 C 0.058497 43 C 0.031180 44 C 0.012605 46 C 0.019797 48 C 0.033366 53 C -0.042720 54 C 0.026709 55 C 0.046901 56 C 0.017816 58 C 0.020620 60 C 0.029929 Electronic spatial extent (au): = 12400.3827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0466 Y= 4.7276 Z= 6.5681 Tot= 8.3474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.7336 YY= -188.9353 ZZ= -181.4335 XY= 5.1679 XZ= 6.8806 YZ= -9.7690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9672 YY= -9.2345 ZZ= -1.7327 XY= 5.1679 XZ= 6.8806 YZ= -9.7690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8103 YYY= -28.5947 ZZZ= 25.1234 XYY= 40.0144 XXY= 28.2647 XXZ= 6.8094 XZZ= -16.9160 YZZ= 3.2704 YYZ= 14.6300 XYZ= -3.2403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8305.7191 YYYY= -5201.4714 ZZZZ= -2251.6888 XXXY= 87.1036 XXXZ= 12.8398 YYYX= 193.6686 YYYZ= -125.5727 ZZZX= 64.5458 ZZZY= -26.6270 XXYY= -2318.3374 XXZZ= -1721.0302 YYZZ= -1202.6060 XXYZ= 46.9229 YYXZ= -10.1529 ZZXY= 49.2467 N-N= 3.838106732877D+03 E-N=-1.126456484739D+04 KE= 1.529556155156D+03 1\1\GINC-CX1-1-11-3\FTS\RwB97XD\6-311G(d,p)\C26H30O7\RZEPA\23-Oct-2013 \0\\# opt=(Calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) sc rf=(cpcm,solvent=water) # integral=grid=ultrafine output=wfn\\Title Ca rd Required\\0,1\C,-1.8850086119,1.8556965057,0.7756057627\O,-2.830674 4906,1.6797968113,-0.269356261\C,-0.5216426859,1.721360792,0.093594941 3\O,-0.8310193539,1.3257684828,-1.2150656406\C,1.7170583044,0.61075035 59,-0.1383925293\O,2.7899266016,0.0099542739,0.5454589347\C,2.27511115 19,1.9862237586,-0.5175082376\O,3.1152116771,2.2635810198,0.5901128927 \C,1.241600154,3.0753905754,-0.7320873201\O,0.118500597,2.9857775597,0 .1317678095\C,-2.120431548,3.25761741,-1.9697865917\C,-2.778829581,0.8 925871189,-2.5300737846\C,-2.1502172666,1.8048493749,-1.5028689001\C,3 .7074564179,1.0301779428,0.9681670789\C,5.0265866372,0.8135839446,0.23 80374512\C,3.8555728731,1.0060393953,2.4748533739\H,-2.037685219,1.077 4674285,1.5212435316\H,-1.971295916,2.8438716935,1.2337051408\H,1.4785 92151,0.0256620385,-1.0253428181\H,2.8761117381,1.9026762658,-1.432451 9214\H,1.6934537833,4.0490337987,-0.5448955578\H,0.9084054091,3.038279 1131,-1.7734620725\H,-1.5168742488,3.3466065578,-2.8757096624\H,-1.697 1666527,3.9036210269,-1.201008169\H,-3.1375931523,3.585515432,-2.19319 00818\H,-2.2430851136,0.9717593736,-3.4775349274\H,-3.8188558818,1.181 3575755,-2.6910240384\H,-2.7496699742,-0.1374653248,-2.1816168365\H,5. 4207091699,-0.1773160099,0.4728987095\H,5.7561063716,1.565134665,0.546 993281\H,4.8832896211,0.879376988,-0.842474077\H,4.2932953337,0.055985 9702,2.7883529393\H,2.8695071117,1.1188558464,2.9230266941\H,4.5117690 935,1.81642486,2.8000527968\O,0.6426600644,0.9801199666,2.0328086212\C ,-1.241774438,-2.1110533537,0.674188592\C,-0.464496726,-1.9075322743,- 0.441738263\C,0.4667034623,0.746106786,0.750735041\O,-0.0847466359,-0. 5340719291,1.1719803971\H,-0.8790955823,-1.2854156847,-1.230594208\C,0 .8200325462,-2.5336067659,-0.7300467111\C,1.5592358163,-3.2375782993,0 .2285857993\C,1.3408594399,-2.4007157077,-2.0222668622\C,2.7821241585, -3.7956663343,-0.1031065335\H,1.1915033104,-3.3324699112,1.2427458784\ C,2.5668893767,-2.9612813298,-2.3531693796\H,0.7773638073,-1.852392523 1,-2.7700339083\C,3.2902268519,-3.6589125712,-1.3933601258\H,3.3486252 858,-4.3331507517,0.6480660806\H,2.9577088682,-2.8505111131,-3.3575801 322\H,4.2498678247,-4.0943137355,-1.646525603\H,-0.837498403,-2.700755 9859,1.4893284882\C,-2.6495931341,-1.7341008682,0.8009736853\C,-3.1532 343849,-1.3709101521,2.0545749021\C,-3.5150127399,-1.7903184272,-0.292 7035199\C,-4.4878544052,-1.0256977755,2.1981656933\H,-2.4857603075,-1. 3414480097,2.9086924889\C,-4.8555702632,-1.4618614338,-0.1433509065\H, -3.1463051393,-2.1277719515,-1.2544806566\C,-5.341244031,-1.0692464328 ,1.0980380455\H,-4.8670614589,-0.7286230852,3.168800182\H,-5.520618804 ,-1.5147624857,-0.9971244193\H,-6.3868288603,-0.8082544806,1.213283423 7\\Version=ES64L-G09RevD.01\State=1-A\HF=-1535.1524311\RMSD=7.953e-09\ RMSF=9.680e-07\Dipole=-0.7989796,-1.8412901,-2.5993489\Quadrupole=8.17 88727,-6.7658531,-1.4130196,-3.7679566,-5.1214096,-7.3186631\PG=C01 [X (C26H30O7)]\\@ Writing a WFN file to "a.wfn" Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 2 days 18 hours 34 minutes 42.0 seconds. File lengths (MBytes): RWF= 3471 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 01:31:06 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 -1.885008611871 1.855696505658 0.775605762707 O -2.830674490570 1.679796811332 -0.269356260967 C -0.521642685926 1.721360792036 0.093594941344 O -0.831019353900 1.325768482759 -1.215065640631 C 1.717058304434 0.610750355891 -0.138392529330 O 2.789926601566 0.009954273872 0.545458934702 C 2.275111151866 1.986223758642 -0.517508237569 O 3.115211677093 2.263581019806 0.590112892675 C 1.241600154045 3.075390575407 -0.732087320099 O 0.118500597028 2.985777559653 0.131767809536 C -2.120431547951 3.257617409962 -1.969786591651 C -2.778829580976 0.892587118883 -2.530073784576 C -2.150217266613 1.804849374863 -1.502868900141 C 3.707456417884 1.030177942794 0.968167078917 C 5.026586637237 0.813583944633 0.238037451169 C 3.855572873122 1.006039395293 2.474853373902 H -2.037685218953 1.077467428465 1.521243531584 H -1.971295916024 2.843871693539 1.233705140820 H 1.478592150968 0.025662038462 -1.025342818146 H 2.876111738060 1.902676265821 -1.432451921398 H 1.693453783255 4.049033798697 -0.544895557810 H 0.908405409098 3.038279113135 -1.773462072513 H -1.516874248845 3.346606557813 -2.875709662429 H -1.697166652667 3.903621026858 -1.201008169034 H -3.137593152327 3.585515431956 -2.193190081751 H -2.243085113623 0.971759373614 -3.477534927412 H -3.818855881823 1.181357575523 -2.691024038357 H -2.749669974183 -0.137465324760 -2.181616836545 H 5.420709169928 -0.177316009947 0.472898709478 H 5.756106371633 1.565134664961 0.546993281028 H 4.883289621070 0.879376988048 -0.842474077040 H 4.293295333692 0.055985970207 2.788352939262 H 2.869507111661 1.118855846376 2.923026694072 H 4.511769093530 1.816424859951 2.800052796850 O 0.642660064359 0.980119966645 2.032808621207 C -1.241774437984 -2.111053353706 0.674188591972 C -0.464496725963 -1.907532274304 -0.441738262954 C 0.466703462254 0.746106785975 0.750735041039 O -0.084746635935 -0.534071929140 1.171980397071 H -0.879095582271 -1.285415684666 -1.230594207989 C 0.820032546157 -2.533606765866 -0.730046711111 C 1.559235816282 -3.237578299346 0.228585799273 C 1.340859439850 -2.400715707695 -2.022266862229 C 2.782124158500 -3.795666334269 -0.103106533479 H 1.191503310430 -3.332469911242 1.242745878387 C 2.566889376726 -2.961281329817 -2.353169379599 H 0.777363807325 -1.852392523094 -2.770033908334 C 3.290226851851 -3.658912571169 -1.393360125819 H 3.348625285834 -4.333150751683 0.648066080591 H 2.957708868243 -2.850511113150 -3.357580132221 H 4.249867824738 -4.094313735493 -1.646525602981 H -0.837498403042 -2.700755985889 1.489328488160 C -2.649593134097 -1.734100868196 0.800973685284 C -3.153234384865 -1.370910152058 2.054574902108 C -3.515012739933 -1.790318427172 -0.292703519943 C -4.487854405239 -1.025697775544 2.198165693262 H -2.485760307502 -1.341448009732 2.908692488872 C -4.855570263181 -1.461861433751 -0.143350906522 H -3.146305139315 -2.127771951528 -1.254480656581 C -5.341244030956 -1.069246432820 1.098038045455 H -4.867061458904 -0.728623085246 3.168800181974 H -5.520618803964 -1.514762485659 -0.997124419276 H -6.386828860302 -0.808254480629 1.213283423738 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 -1.881651 -1.864058 -0.762206 2 8 0 -2.828822 -1.681721 0.280286 3 6 0 -0.519306 -1.722048 -0.079710 4 8 0 -0.830876 -1.316864 1.225491 5 6 0 1.717186 -0.605747 0.146200 6 8 0 2.789789 -0.008390 -0.541072 7 6 0 2.277202 -1.977259 0.536604 8 8 0 3.119057 -2.261722 -0.567878 9 6 0 1.245347 -3.066540 0.758450 10 8 0 0.123086 -2.985598 -0.107349 11 6 0 -2.117781 -3.245062 1.993707 12 6 0 -2.780949 -0.876917 2.534888 13 6 0 -2.149566 -1.796012 1.515503 14 6 0 3.709583 -1.030250 -0.954813 15 6 0 5.027493 -0.805688 -0.224888 16 6 0 3.859388 -1.017534 -2.461472 17 1 0 -2.034828 -1.091903 -1.514029 18 1 0 -1.965687 -2.855906 -1.212726 19 1 0 1.476680 -0.014219 1.028314 20 1 0 2.877004 -1.885566 1.451555 21 1 0 1.699114 -4.040812 0.579328 22 1 0 0.910892 -3.021941 1.799127 23 1 0 -1.515111 -3.325966 2.900978 24 1 0 -1.692507 -3.896264 1.230443 25 1 0 -3.134625 -3.573002 2.218492 26 1 0 -2.246156 -0.947802 3.483542 27 1 0 -3.820654 -1.166255 2.696892 28 1 0 -2.753187 0.150452 2.178487 29 1 0 5.420155 0.184051 -0.466979 30 1 0 5.758678 -1.558331 -0.527177 31 1 0 4.883070 -0.863353 0.855938 32 1 0 4.295812 -0.069174 -2.781833 33 1 0 2.874036 -1.135551 -2.909877 34 1 0 4.517371 -1.829264 -2.779632 35 8 0 0.645929 -0.993824 -2.023290 36 6 0 -1.245457 2.104481 -0.690825 37 6 0 -0.469108 1.910981 0.427529 38 6 0 0.468091 -0.750186 -0.743271 39 8 0 -0.085108 0.525719 -1.175057 40 1 0 -0.883527 1.294273 1.220715 41 6 0 0.813995 2.541524 0.712432 42 6 0 1.553069 3.239338 -0.250791 43 6 0 1.333567 2.419570 2.006234 44 6 0 2.774600 3.802125 0.077951 45 1 0 1.186337 3.325718 -1.266074 46 6 0 2.558236 2.984834 2.334171 47 1 0 0.770171 1.876073 2.757591 48 6 0 3.281458 3.676270 1.369803 49 1 0 3.341025 4.334762 -0.676723 50 1 0 2.948094 2.882540 3.339854 51 1 0 4.240046 4.115304 1.620673 52 1 0 -0.841274 2.688554 -1.510054 53 6 0 -2.652469 1.724088 -0.816281 54 6 0 -3.154035 1.350306 -2.067599 55 6 0 -3.519242 1.787265 0.275944 56 6 0 -4.487885 1.001650 -2.210024 57 1 0 -2.485529 1.315393 -2.920704 58 6 0 -4.859051 1.455309 0.127621 59 1 0 -3.152229 2.132812 1.235493 60 6 0 -5.342612 1.052230 -1.111236 61 1 0 -4.865457 0.696394 -3.178755 62 1 0 -5.525172 1.513662 0.980203 63 1 0 -6.387607 0.788519 -1.225641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876982 0.1207177 0.0955012 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 3838.1711258897 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 = 3838.1067328774 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= 45513075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3881. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3849 441. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 322. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 3850 443. Error on total polarization charges = 0.01491 SCF Done: E(RwB97XD) = -1535.15243112 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 0.12395613D+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. 190 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 1.85D+02 7.88D+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= 2.63D+01 9.72D-01. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 7.27D-01 1.12D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 8.88D-03 7.76D-03. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 7.46D-05 6.28D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 4.97D-07 6.34D-05. 181 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 3.07D-09 4.10D-06. 63 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 1.86D-11 2.60D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 1.05D-13 2.30D-08. 3 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 7.30D-16 2.27D-09. 1 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 1.79D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1386 with 192 vectors. Isotropic polarizability for W= 0.000000 446.77 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 -- -19.30376 -19.27063 -19.26228 -19.25653 -19.25556 Alpha occ. eigenvalues -- -19.25191 -19.23129 -10.39621 -10.39375 -10.38920 Alpha occ. eigenvalues -- -10.38663 -10.35004 -10.34385 -10.34357 -10.33828 Alpha occ. eigenvalues -- -10.33641 -10.33095 -10.31576 -10.31447 -10.30391 Alpha occ. eigenvalues -- -10.30333 -10.30308 -10.30167 -10.30104 -10.29963 Alpha occ. eigenvalues -- -10.29857 -10.29845 -10.29781 -10.29739 -10.27471 Alpha occ. eigenvalues -- -10.27072 -10.27025 -10.26494 -1.22553 -1.20471 Alpha occ. eigenvalues -- -1.17490 -1.15367 -1.10605 -1.10162 -1.02689 Alpha occ. eigenvalues -- -0.98459 -0.97898 -0.92739 -0.91867 -0.91077 Alpha occ. eigenvalues -- -0.88157 -0.86328 -0.86227 -0.84969 -0.83527 Alpha occ. eigenvalues -- -0.83074 -0.80290 -0.79673 -0.79036 -0.75601 Alpha occ. eigenvalues -- -0.73793 -0.72647 -0.71954 -0.71734 -0.70094 Alpha occ. eigenvalues -- -0.68529 -0.67683 -0.66919 -0.66072 -0.63201 Alpha occ. eigenvalues -- -0.62536 -0.62009 -0.61320 -0.60412 -0.58570 Alpha occ. eigenvalues -- -0.58293 -0.57764 -0.57239 -0.56332 -0.55831 Alpha occ. eigenvalues -- -0.55311 -0.54927 -0.54627 -0.54141 -0.53725 Alpha occ. eigenvalues -- -0.53438 -0.53180 -0.52193 -0.52019 -0.51828 Alpha occ. eigenvalues -- -0.51301 -0.50335 -0.49938 -0.48748 -0.48504 Alpha occ. eigenvalues -- -0.48349 -0.47885 -0.47763 -0.47564 -0.47439 Alpha occ. eigenvalues -- -0.46905 -0.46090 -0.45682 -0.45067 -0.44867 Alpha occ. eigenvalues -- -0.44663 -0.44571 -0.43960 -0.43865 -0.43638 Alpha occ. eigenvalues -- -0.43329 -0.43293 -0.42457 -0.41332 -0.40900 Alpha occ. eigenvalues -- -0.38561 -0.37819 -0.36736 -0.36425 -0.35467 Alpha occ. eigenvalues -- -0.34892 -0.34535 -0.34298 -0.33945 -0.32034 Alpha occ. eigenvalues -- -0.29845 Alpha virt. eigenvalues -- -0.05388 -0.00713 0.04673 0.04728 0.06257 Alpha virt. eigenvalues -- 0.10539 0.10871 0.12065 0.12664 0.13396 Alpha virt. eigenvalues -- 0.13774 0.14394 0.15428 0.15523 0.15877 Alpha virt. eigenvalues -- 0.16398 0.16673 0.16974 0.17764 0.17860 Alpha virt. eigenvalues -- 0.17969 0.18746 0.18881 0.19315 0.19563 Alpha virt. eigenvalues -- 0.19801 0.20322 0.20871 0.21073 0.21375 Alpha virt. eigenvalues -- 0.21496 0.21841 0.22224 0.22681 0.23119 Alpha virt. eigenvalues -- 0.23465 0.23656 0.23720 0.24634 0.24852 Alpha virt. eigenvalues -- 0.25471 0.25662 0.25936 0.26968 0.27582 Alpha virt. eigenvalues -- 0.28020 0.28775 0.29477 0.30549 0.31021 Alpha virt. eigenvalues -- 0.31150 0.31463 0.31681 0.31983 0.32147 Alpha virt. eigenvalues -- 0.33256 0.33775 0.34314 0.34579 0.35114 Alpha virt. eigenvalues -- 0.35309 0.36021 0.36387 0.36765 0.37115 Alpha virt. eigenvalues -- 0.37441 0.37952 0.38114 0.38901 0.39159 Alpha virt. eigenvalues -- 0.39680 0.40749 0.41333 0.41617 0.42421 Alpha virt. eigenvalues -- 0.43140 0.43628 0.44350 0.45116 0.45777 Alpha virt. eigenvalues -- 0.45894 0.46481 0.46915 0.47493 0.48337 Alpha virt. eigenvalues -- 0.48398 0.48596 0.48867 0.49006 0.49697 Alpha virt. eigenvalues -- 0.49996 0.50214 0.50278 0.50604 0.51049 Alpha virt. eigenvalues -- 0.51476 0.51929 0.52214 0.52587 0.53261 Alpha virt. eigenvalues -- 0.53548 0.53698 0.54257 0.54406 0.55070 Alpha virt. eigenvalues -- 0.55219 0.55672 0.56924 0.57271 0.57745 Alpha virt. eigenvalues -- 0.58269 0.58849 0.59138 0.59291 0.60068 Alpha virt. eigenvalues -- 0.60372 0.60836 0.61491 0.61978 0.62240 Alpha virt. eigenvalues -- 0.62606 0.63456 0.63728 0.64487 0.64541 Alpha virt. eigenvalues -- 0.65094 0.65507 0.65647 0.66041 0.66470 Alpha virt. eigenvalues -- 0.66903 0.67344 0.67471 0.67724 0.67927 Alpha virt. eigenvalues -- 0.68012 0.68196 0.68273 0.68863 0.69134 Alpha virt. eigenvalues -- 0.69338 0.69696 0.70123 0.70204 0.70575 Alpha virt. eigenvalues -- 0.70910 0.71340 0.71444 0.71861 0.72128 Alpha virt. eigenvalues -- 0.72433 0.72765 0.73204 0.73907 0.74178 Alpha virt. eigenvalues -- 0.74847 0.75620 0.76193 0.76917 0.77549 Alpha virt. eigenvalues -- 0.77935 0.78463 0.79229 0.79528 0.80137 Alpha virt. eigenvalues -- 0.81189 0.81489 0.81894 0.82438 0.82869 Alpha virt. eigenvalues -- 0.83204 0.83957 0.84427 0.86215 0.86606 Alpha virt. eigenvalues -- 0.87881 0.88467 0.88674 0.89840 0.90174 Alpha virt. eigenvalues -- 0.90620 0.91384 0.92403 0.92689 0.93677 Alpha virt. eigenvalues -- 0.93864 0.94284 0.95261 0.95882 0.96245 Alpha virt. eigenvalues -- 0.96891 0.97113 0.98234 0.99243 0.99504 Alpha virt. eigenvalues -- 1.00252 1.00648 1.01616 1.02198 1.02843 Alpha virt. eigenvalues -- 1.03078 1.03851 1.05725 1.06178 1.06827 Alpha virt. eigenvalues -- 1.07162 1.07994 1.09022 1.09655 1.10241 Alpha virt. eigenvalues -- 1.11052 1.11495 1.11915 1.12840 1.13276 Alpha virt. eigenvalues -- 1.13904 1.14414 1.15453 1.15596 1.16519 Alpha virt. eigenvalues -- 1.17039 1.17588 1.18509 1.19109 1.20009 Alpha virt. eigenvalues -- 1.20769 1.21122 1.21412 1.22300 1.22980 Alpha virt. eigenvalues -- 1.23695 1.23948 1.25849 1.26311 1.27375 Alpha virt. eigenvalues -- 1.27572 1.28882 1.30134 1.31090 1.32284 Alpha virt. eigenvalues -- 1.32937 1.34051 1.34855 1.35425 1.36071 Alpha virt. eigenvalues -- 1.37088 1.37827 1.39510 1.40165 1.41818 Alpha virt. eigenvalues -- 1.43608 1.44177 1.45426 1.45901 1.46650 Alpha virt. eigenvalues -- 1.47877 1.47954 1.49092 1.50045 1.50573 Alpha virt. eigenvalues -- 1.51832 1.52219 1.52522 1.53161 1.53771 Alpha virt. eigenvalues -- 1.54083 1.54523 1.54739 1.55124 1.55338 Alpha virt. eigenvalues -- 1.55435 1.56323 1.56651 1.57435 1.57881 Alpha virt. eigenvalues -- 1.58378 1.59717 1.60003 1.60307 1.60802 Alpha virt. eigenvalues -- 1.61080 1.61276 1.62068 1.62392 1.63002 Alpha virt. eigenvalues -- 1.63356 1.63674 1.63730 1.64697 1.64846 Alpha virt. eigenvalues -- 1.65197 1.66099 1.66466 1.67089 1.67146 Alpha virt. eigenvalues -- 1.67558 1.68142 1.68513 1.69223 1.69495 Alpha virt. eigenvalues -- 1.69863 1.70151 1.70835 1.71765 1.71832 Alpha virt. eigenvalues -- 1.72235 1.72738 1.73340 1.74192 1.74410 Alpha virt. eigenvalues -- 1.75261 1.75917 1.76469 1.77180 1.77701 Alpha virt. eigenvalues -- 1.78240 1.78933 1.79014 1.79560 1.80231 Alpha virt. eigenvalues -- 1.80386 1.80816 1.81286 1.82598 1.83258 Alpha virt. eigenvalues -- 1.83556 1.83876 1.84856 1.85055 1.85243 Alpha virt. eigenvalues -- 1.85801 1.86261 1.86627 1.87277 1.87754 Alpha virt. eigenvalues -- 1.87808 1.88208 1.89263 1.91650 1.91917 Alpha virt. eigenvalues -- 1.92143 1.92735 1.93942 1.94597 1.95060 Alpha virt. eigenvalues -- 1.95994 1.96346 1.97021 1.97479 1.98310 Alpha virt. eigenvalues -- 1.98711 1.99092 1.99287 1.99658 1.99944 Alpha virt. eigenvalues -- 2.00039 2.00280 2.00712 2.00869 2.01046 Alpha virt. eigenvalues -- 2.01852 2.02106 2.02343 2.03245 2.03449 Alpha virt. eigenvalues -- 2.03887 2.04255 2.05045 2.06102 2.06799 Alpha virt. eigenvalues -- 2.07394 2.08128 2.08465 2.09004 2.10421 Alpha virt. eigenvalues -- 2.11106 2.12104 2.13391 2.14792 2.15573 Alpha virt. eigenvalues -- 2.16672 2.16929 2.17587 2.18281 2.20646 Alpha virt. eigenvalues -- 2.21448 2.22010 2.23521 2.24144 2.25540 Alpha virt. eigenvalues -- 2.26099 2.26275 2.27449 2.28022 2.28398 Alpha virt. eigenvalues -- 2.30323 2.32010 2.32789 2.33486 2.34419 Alpha virt. eigenvalues -- 2.35494 2.35882 2.37086 2.37425 2.38264 Alpha virt. eigenvalues -- 2.39499 2.39640 2.40579 2.41141 2.41541 Alpha virt. eigenvalues -- 2.41889 2.42354 2.42838 2.43326 2.43977 Alpha virt. eigenvalues -- 2.45587 2.45669 2.46720 2.48158 2.49003 Alpha virt. eigenvalues -- 2.49886 2.50246 2.51722 2.51939 2.52512 Alpha virt. eigenvalues -- 2.53574 2.54307 2.55285 2.56857 2.57394 Alpha virt. eigenvalues -- 2.57877 2.58994 2.60216 2.61064 2.61582 Alpha virt. eigenvalues -- 2.62233 2.63699 2.64146 2.64779 2.64962 Alpha virt. eigenvalues -- 2.65233 2.65443 2.66432 2.66869 2.67494 Alpha virt. eigenvalues -- 2.68228 2.68413 2.68653 2.69587 2.69939 Alpha virt. eigenvalues -- 2.70014 2.71112 2.71220 2.72055 2.72824 Alpha virt. eigenvalues -- 2.72984 2.73407 2.73801 2.74019 2.74695 Alpha virt. eigenvalues -- 2.74912 2.75635 2.77039 2.77658 2.78019 Alpha virt. eigenvalues -- 2.78786 2.78951 2.80595 2.81551 2.83380 Alpha virt. eigenvalues -- 2.83917 2.84586 2.85799 2.86556 2.87406 Alpha virt. eigenvalues -- 2.87736 2.88643 2.89144 2.90178 2.91623 Alpha virt. eigenvalues -- 2.92055 2.92742 2.93236 2.93924 2.94076 Alpha virt. eigenvalues -- 2.94860 2.95875 2.96373 2.96839 2.97475 Alpha virt. eigenvalues -- 2.98079 2.98660 2.99609 3.00250 3.00340 Alpha virt. eigenvalues -- 3.00534 3.01712 3.03385 3.03608 3.05794 Alpha virt. eigenvalues -- 3.05957 3.07290 3.07923 3.08697 3.09220 Alpha virt. eigenvalues -- 3.09657 3.11280 3.12282 3.12724 3.13944 Alpha virt. eigenvalues -- 3.15786 3.16354 3.16836 3.18354 3.19567 Alpha virt. eigenvalues -- 3.20148 3.20650 3.21248 3.21793 3.23305 Alpha virt. eigenvalues -- 3.25788 3.26454 3.26919 3.27409 3.28550 Alpha virt. eigenvalues -- 3.29404 3.30775 3.31286 3.31993 3.33455 Alpha virt. eigenvalues -- 3.34125 3.35606 3.36831 3.38716 3.40503 Alpha virt. eigenvalues -- 3.41473 3.43041 3.43758 3.45520 3.46539 Alpha virt. eigenvalues -- 3.47349 3.47450 3.48739 3.50442 3.51825 Alpha virt. eigenvalues -- 3.53168 3.55140 3.57318 3.57587 3.59225 Alpha virt. eigenvalues -- 3.60116 3.61165 3.62639 3.64106 3.71821 Alpha virt. eigenvalues -- 3.72382 3.76090 3.78536 3.79797 3.87613 Alpha virt. eigenvalues -- 3.88038 3.88958 3.89141 3.91038 3.91819 Alpha virt. eigenvalues -- 3.92900 3.93017 3.95339 3.96196 4.01246 Alpha virt. eigenvalues -- 4.01980 4.03998 4.06582 4.07143 4.08065 Alpha virt. eigenvalues -- 4.10847 4.11627 4.12527 4.13693 4.13919 Alpha virt. eigenvalues -- 4.19954 4.21462 4.22171 4.22521 4.23380 Alpha virt. eigenvalues -- 4.24030 4.25402 4.27071 4.28276 4.31576 Alpha virt. eigenvalues -- 4.35176 4.38286 4.38761 4.39401 4.44344 Alpha virt. eigenvalues -- 4.45480 4.63949 4.92897 4.93657 5.04416 Alpha virt. eigenvalues -- 5.13066 5.15253 5.16222 5.17456 5.20003 Alpha virt. eigenvalues -- 5.22868 5.24559 5.28206 5.33983 5.41635 Alpha virt. eigenvalues -- 5.42751 5.45811 5.50783 5.57094 5.66590 Alpha virt. eigenvalues -- 5.70128 5.79679 5.85827 5.93537 5.98230 Alpha virt. eigenvalues -- 23.62378 23.71983 23.76377 23.80756 23.81549 Alpha virt. eigenvalues -- 23.86864 23.96248 23.98210 23.99983 24.00495 Alpha virt. eigenvalues -- 24.03658 24.04628 24.05413 24.05992 24.06333 Alpha virt. eigenvalues -- 24.07077 24.08449 24.08813 24.08956 24.18965 Alpha virt. eigenvalues -- 24.19326 24.22276 24.23556 24.23690 24.32341 Alpha virt. eigenvalues -- 24.32617 49.99704 50.06407 50.08120 50.08851 Alpha virt. eigenvalues -- 50.12155 50.13897 50.15412 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.076460 2 O -0.385747 3 C 0.063419 4 O -0.368984 5 C 0.003774 6 O -0.384007 7 C -0.039240 8 O -0.382972 9 C 0.021945 10 O -0.377806 11 C -0.259104 12 C -0.266813 13 C 0.137735 14 C 0.149766 15 C -0.243837 16 C -0.268655 17 H 0.149756 18 H 0.135353 19 H 0.165853 20 H 0.147812 21 H 0.141793 22 H 0.143299 23 H 0.132144 24 H 0.132003 25 H 0.130146 26 H 0.135697 27 H 0.137146 28 H 0.114848 29 H 0.126171 30 H 0.123884 31 H 0.118353 32 H 0.120050 33 H 0.128294 34 H 0.121469 35 O -0.418330 36 C 0.016790 37 C -0.150017 38 C 0.435893 39 O -0.355386 40 H 0.179997 41 C -0.032088 42 C -0.070905 43 C -0.107483 44 C -0.122377 45 H 0.129401 46 C -0.116399 47 H 0.138662 48 C -0.103837 49 H 0.134982 50 H 0.136196 51 H 0.137203 52 H 0.188435 53 C -0.042720 54 C -0.107107 55 C -0.103522 56 C -0.117812 57 H 0.133817 58 C -0.114041 59 H 0.150423 60 C -0.106300 61 H 0.135628 62 H 0.134661 63 H 0.136229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361569 2 O -0.385747 3 C 0.063419 4 O -0.368984 5 C 0.169627 6 O -0.384007 7 C 0.108572 8 O -0.382972 9 C 0.307038 10 O -0.377806 11 C 0.135189 12 C 0.120879 13 C 0.137735 14 C 0.149766 15 C 0.124570 16 C 0.101159 35 O -0.418330 36 C 0.205225 37 C 0.029980 38 C 0.435893 39 O -0.355386 41 C -0.032088 42 C 0.058496 43 C 0.031180 44 C 0.012605 46 C 0.019797 48 C 0.033366 53 C -0.042720 54 C 0.026710 55 C 0.046901 56 C 0.017816 58 C 0.020620 60 C 0.029929 APT charges: 1 1 C 0.453816 2 O -0.937682 3 C 0.916687 4 O -1.073155 5 C 0.438328 6 O -1.037674 7 C 0.551291 8 O -1.049154 9 C 0.615310 10 O -1.054529 11 C -0.105515 12 C -0.051681 13 C 1.224701 14 C 1.257234 15 C -0.068707 16 C -0.079853 17 H 0.033573 18 H -0.033741 19 H 0.005514 20 H -0.098631 21 H -0.015749 22 H -0.028411 23 H 0.000915 24 H 0.040523 25 H -0.002380 26 H 0.006446 27 H 0.010210 28 H 0.019124 29 H -0.000742 30 H -0.014061 31 H -0.005071 32 H -0.004512 33 H 0.073598 34 H -0.011946 35 O -1.447289 36 C 0.175298 37 C 0.087289 38 C 0.809414 39 O 0.493812 40 H 0.076610 41 C -0.132471 42 C -0.006142 43 C -0.023927 44 C -0.110007 45 H 0.071150 46 C -0.085248 47 H 0.065415 48 C -0.019340 49 H 0.045643 50 H 0.044899 51 H 0.047664 52 H 0.043822 53 C -0.126940 54 C -0.013106 55 C -0.050567 56 C -0.109151 57 H 0.074159 58 C -0.066669 59 H 0.067078 60 C -0.016164 61 H 0.042642 62 H 0.043007 63 H 0.045042 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.453649 2 O -0.937682 3 C 0.916687 4 O -1.073155 5 C 0.443842 6 O -1.037674 7 C 0.452659 8 O -1.049154 9 C 0.571150 10 O -1.054529 11 C -0.066457 12 C -0.015901 13 C 1.224701 14 C 1.257234 15 C -0.088581 16 C -0.022713 35 O -1.447289 36 C 0.219120 37 C 0.163899 38 C 0.809414 39 O 0.493812 41 C -0.132471 42 C 0.065008 43 C 0.041488 44 C -0.064363 46 C -0.040348 48 C 0.028324 53 C -0.126940 54 C 0.061053 55 C 0.016511 56 C -0.066509 58 C -0.023663 60 C 0.028879 Electronic spatial extent (au): = 12400.3827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0466 Y= 4.7276 Z= 6.5681 Tot= 8.3474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.7336 YY= -188.9353 ZZ= -181.4336 XY= 5.1678 XZ= 6.8805 YZ= -9.7690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9672 YY= -9.2345 ZZ= -1.7328 XY= 5.1678 XZ= 6.8805 YZ= -9.7690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8101 YYY= -28.5949 ZZZ= 25.1235 XYY= 40.0143 XXY= 28.2646 XXZ= 6.8095 XZZ= -16.9159 YZZ= 3.2704 YYZ= 14.6300 XYZ= -3.2404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8305.7204 YYYY= -5201.4721 ZZZZ= -2251.6889 XXXY= 87.1032 XXXZ= 12.8390 YYYX= 193.6682 YYYZ= -125.5728 ZZZX= 64.5453 ZZZY= -26.6270 XXYY= -2318.3377 XXZZ= -1721.0305 YYZZ= -1202.6062 XXYZ= 46.9228 YYXZ= -10.1532 ZZXY= 49.2467 N-N= 3.838106732877D+03 E-N=-1.126456485063D+04 KE= 1.529556161137D+03 Exact polarizability: 518.408 19.687 397.636 14.247 41.932 424.254 Approx polarizability: 388.371 5.400 335.454 -2.807 43.474 379.219 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 --- -480.7771 -1.9567 -0.0005 0.0006 0.0008 6.2886 Low frequencies --- 8.7590 16.5474 35.9512 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 581.4237741 519.6771967 195.2365873 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 -- -480.7769 15.5378 35.3126 Red. masses -- 12.9583 4.8324 4.2553 Frc consts -- 1.7648 0.0007 0.0031 IR Inten -- 1505.9759 4.4304 8.3737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.06 -0.03 0.10 0.06 2 8 -0.01 0.00 0.00 -0.02 0.02 -0.07 0.00 0.10 0.09 3 6 0.00 0.02 -0.03 -0.01 -0.01 -0.03 -0.01 0.03 0.02 4 8 0.00 0.01 -0.01 -0.03 -0.05 -0.02 0.04 0.00 0.04 5 6 -0.03 0.01 -0.05 -0.02 -0.02 0.06 0.02 -0.02 0.01 6 8 0.02 0.00 0.01 0.00 0.00 0.11 0.03 -0.04 0.01 7 6 -0.02 0.02 -0.02 -0.03 -0.04 0.03 -0.01 -0.05 -0.02 8 8 0.01 0.00 0.01 0.01 0.00 0.05 -0.03 -0.04 -0.04 9 6 -0.01 0.01 -0.01 -0.04 -0.05 -0.04 -0.03 -0.04 -0.05 10 8 -0.02 -0.01 0.02 -0.02 -0.01 -0.06 -0.04 0.01 -0.03 11 6 0.00 0.00 0.00 -0.06 -0.07 -0.13 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.09 -0.02 0.10 -0.01 0.13 13 6 0.01 0.00 0.00 -0.04 -0.05 -0.06 0.04 0.02 0.06 14 6 0.00 0.00 0.00 0.02 0.01 0.11 0.00 -0.05 -0.02 15 6 0.01 0.00 0.00 -0.01 -0.01 0.17 0.01 -0.10 -0.02 16 6 0.00 0.00 0.00 0.08 0.06 0.12 -0.01 -0.02 -0.02 17 1 0.01 0.00 0.00 0.02 0.05 -0.04 -0.03 0.12 0.08 18 1 -0.01 0.00 0.00 -0.01 0.04 -0.08 -0.08 0.11 0.03 19 1 -0.03 0.00 -0.04 -0.04 -0.05 0.07 0.04 -0.03 0.02 20 1 -0.03 0.03 -0.01 -0.06 -0.07 0.06 0.00 -0.09 -0.03 21 1 0.00 0.01 0.00 -0.03 -0.04 -0.07 -0.05 -0.04 -0.09 22 1 0.01 0.01 0.00 -0.06 -0.09 -0.04 -0.02 -0.07 -0.04 23 1 0.00 0.00 0.00 -0.07 -0.12 -0.13 0.04 -0.06 -0.03 24 1 0.01 0.01 0.00 -0.07 -0.04 -0.15 -0.04 0.02 -0.04 25 1 0.00 0.00 0.00 -0.07 -0.06 -0.15 0.01 0.03 0.03 26 1 0.00 0.00 0.00 -0.07 -0.17 -0.01 0.11 -0.10 0.12 27 1 0.00 0.00 0.00 -0.05 -0.06 -0.08 0.09 0.04 0.12 28 1 0.00 0.00 0.01 0.02 -0.07 0.04 0.15 0.02 0.20 29 1 0.01 0.00 0.00 0.00 0.00 0.22 0.03 -0.11 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.18 -0.01 -0.11 -0.05 31 1 0.00 0.00 0.00 -0.05 -0.04 0.17 0.02 -0.12 -0.02 32 1 0.00 0.00 0.00 0.09 0.07 0.17 0.01 -0.03 0.00 33 1 -0.02 0.01 0.04 0.09 0.08 0.08 -0.02 0.01 -0.01 34 1 -0.01 -0.01 0.00 0.09 0.07 0.12 -0.04 -0.03 -0.04 35 8 0.09 -0.21 0.03 0.05 0.03 0.02 0.00 0.02 0.02 36 6 0.05 -0.22 -0.16 -0.02 0.03 0.01 -0.03 0.07 -0.01 37 6 0.18 -0.24 -0.10 0.02 0.01 -0.03 0.00 -0.01 -0.04 38 6 0.02 -0.05 -0.21 0.01 0.00 0.02 0.01 0.02 0.02 39 8 -0.25 0.57 0.43 0.03 0.01 0.02 0.03 0.02 0.03 40 1 0.16 -0.27 -0.14 0.05 0.01 -0.01 0.00 -0.03 -0.06 41 6 0.02 -0.01 -0.01 0.03 0.02 -0.07 -0.01 0.01 -0.02 42 6 0.00 0.01 -0.01 0.00 0.02 -0.10 0.01 0.00 -0.01 43 6 0.00 -0.01 0.00 0.07 0.04 -0.09 -0.04 0.03 0.00 44 6 -0.01 0.01 0.00 0.00 0.03 -0.15 -0.01 0.03 0.02 45 1 0.01 -0.02 -0.02 -0.04 0.00 -0.09 0.04 -0.03 -0.02 46 6 -0.01 0.00 0.00 0.08 0.05 -0.13 -0.06 0.06 0.02 47 1 0.01 -0.03 -0.01 0.10 0.05 -0.06 -0.05 0.04 -0.01 48 6 -0.02 0.00 0.00 0.04 0.05 -0.16 -0.05 0.06 0.03 49 1 0.00 0.00 0.00 -0.03 0.03 -0.17 0.00 0.02 0.02 50 1 -0.01 0.00 0.00 0.11 0.06 -0.14 -0.09 0.08 0.04 51 1 -0.01 -0.01 0.00 0.05 0.06 -0.19 -0.06 0.08 0.05 52 1 -0.02 -0.03 -0.05 -0.04 0.02 -0.01 -0.02 0.08 0.00 53 6 0.00 -0.03 -0.02 -0.02 0.02 0.04 -0.01 0.04 -0.03 54 6 -0.01 -0.01 -0.02 -0.06 0.07 0.04 -0.01 0.17 -0.08 55 6 0.03 -0.01 0.00 0.02 -0.05 0.08 0.00 -0.15 -0.01 56 6 -0.01 0.00 -0.01 -0.06 0.05 0.07 0.02 0.09 -0.10 57 1 -0.01 -0.03 -0.02 -0.09 0.13 0.01 -0.02 0.32 -0.09 58 6 0.02 0.02 0.00 0.02 -0.07 0.11 0.02 -0.23 -0.03 59 1 0.04 -0.04 0.01 0.05 -0.09 0.08 -0.01 -0.24 0.02 60 6 0.01 0.01 0.01 -0.02 -0.01 0.11 0.03 -0.11 -0.07 61 1 -0.02 0.00 0.00 -0.09 0.10 0.07 0.02 0.19 -0.13 62 1 0.02 0.02 0.01 0.05 -0.12 0.14 0.03 -0.38 -0.01 63 1 0.01 0.00 0.02 -0.02 -0.03 0.14 0.05 -0.17 -0.09 4 5 6 A A A Frequencies -- 42.7226 47.6213 51.8352 Red. masses -- 4.6403 4.4389 5.1102 Frc consts -- 0.0050 0.0059 0.0081 IR Inten -- 0.1362 1.5610 3.5261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.03 0.03 -0.02 0.03 -0.01 0.02 2 8 -0.01 0.01 0.07 -0.03 0.02 -0.01 0.06 0.08 0.03 3 6 -0.02 0.02 0.02 -0.03 0.02 -0.02 0.05 -0.04 0.00 4 8 0.01 0.01 0.03 -0.02 0.02 -0.02 0.09 -0.03 0.01 5 6 -0.03 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.00 6 8 -0.04 0.06 0.04 0.00 -0.04 0.00 0.05 -0.04 0.01 7 6 -0.01 0.03 0.00 -0.03 -0.03 -0.01 0.04 -0.05 -0.01 8 8 0.00 0.07 0.00 -0.04 -0.04 -0.01 0.05 -0.04 0.00 9 6 0.00 0.01 -0.02 -0.05 -0.01 -0.01 0.04 -0.06 -0.03 10 8 -0.02 0.02 0.00 -0.05 0.01 -0.02 0.03 -0.05 -0.01 11 6 0.03 0.02 0.06 -0.03 0.03 -0.01 0.00 0.04 0.01 12 6 0.03 0.02 0.06 -0.02 0.03 -0.02 0.13 0.07 0.03 13 6 0.01 0.01 0.05 -0.03 0.03 -0.01 0.06 0.04 0.02 14 6 -0.01 0.09 0.03 -0.02 -0.05 -0.01 0.06 -0.03 0.03 15 6 -0.03 0.10 0.06 -0.01 -0.09 -0.01 0.04 -0.03 0.06 16 6 0.01 0.13 0.04 -0.02 -0.05 -0.01 0.10 -0.02 0.03 17 1 -0.05 0.02 0.05 -0.03 0.04 -0.01 0.06 -0.05 -0.01 18 1 -0.04 0.02 0.04 -0.03 0.04 -0.03 -0.02 -0.03 0.08 19 1 -0.05 0.00 0.03 0.00 -0.02 -0.01 0.03 -0.05 0.00 20 1 -0.02 0.02 0.00 -0.03 -0.04 -0.01 0.03 -0.05 0.00 21 1 0.01 0.02 -0.06 -0.07 -0.02 -0.01 0.05 -0.05 -0.05 22 1 0.02 -0.03 -0.02 -0.06 -0.01 -0.01 0.05 -0.08 -0.02 23 1 0.04 0.03 0.05 -0.03 0.03 -0.01 0.00 0.00 0.01 24 1 0.02 0.02 0.06 -0.04 0.02 -0.01 -0.04 0.02 0.01 25 1 0.03 0.02 0.08 -0.04 0.04 0.00 -0.02 0.08 0.02 26 1 0.06 0.03 0.05 -0.03 0.03 -0.01 0.15 0.06 0.01 27 1 0.04 0.02 0.09 -0.02 0.05 -0.02 0.12 0.11 0.06 28 1 0.02 0.02 0.05 -0.01 0.03 -0.01 0.16 0.07 0.02 29 1 -0.05 0.12 0.09 0.01 -0.09 0.00 0.05 -0.03 0.08 30 1 -0.01 0.13 0.06 -0.03 -0.10 -0.01 0.05 -0.03 0.07 31 1 -0.05 0.08 0.06 -0.01 -0.09 -0.01 0.01 -0.04 0.06 32 1 -0.01 0.14 0.07 0.01 -0.06 0.00 0.11 -0.01 0.05 33 1 0.02 0.11 0.02 -0.02 -0.03 -0.01 0.11 -0.01 0.00 34 1 0.03 0.15 0.03 -0.04 -0.07 -0.01 0.11 -0.01 0.04 35 8 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.06 -0.04 -0.01 36 6 -0.02 0.02 -0.01 0.04 -0.02 0.01 -0.05 -0.03 -0.06 37 6 -0.03 0.03 -0.01 0.03 0.03 0.03 -0.04 -0.06 -0.07 38 6 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.05 -0.05 -0.01 39 8 -0.03 0.02 0.01 0.03 0.02 -0.01 0.03 -0.06 -0.02 40 1 -0.03 0.03 -0.01 0.05 0.02 0.03 -0.04 -0.07 -0.08 41 6 -0.01 -0.01 -0.01 0.02 0.06 0.03 -0.06 -0.04 -0.04 42 6 -0.04 0.05 0.01 -0.08 0.23 0.07 -0.10 0.08 0.01 43 6 0.07 -0.16 -0.06 0.11 -0.07 -0.02 -0.04 -0.13 -0.06 44 6 0.01 -0.05 -0.01 -0.10 0.26 0.06 -0.13 0.11 0.05 45 1 -0.11 0.19 0.05 -0.16 0.36 0.11 -0.12 0.16 0.02 46 6 0.13 -0.27 -0.09 0.10 -0.04 -0.03 -0.06 -0.10 -0.02 47 1 0.09 -0.20 -0.07 0.18 -0.19 -0.05 -0.01 -0.21 -0.10 48 6 0.10 -0.22 -0.07 -0.01 0.12 0.01 -0.11 0.02 0.03 49 1 -0.01 0.00 0.00 -0.18 0.40 0.10 -0.16 0.21 0.09 50 1 0.20 -0.40 -0.12 0.17 -0.15 -0.07 -0.05 -0.17 -0.03 51 1 0.15 -0.31 -0.09 -0.02 0.15 0.01 -0.13 0.05 0.06 52 1 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.05 -0.05 -0.07 53 6 -0.01 0.01 -0.03 0.05 -0.05 0.01 -0.06 0.01 -0.03 54 6 0.01 0.02 -0.05 0.07 -0.11 0.03 -0.11 0.03 -0.02 55 6 -0.03 -0.03 -0.04 0.03 -0.01 0.00 -0.04 0.06 -0.01 56 6 0.02 -0.01 -0.07 0.08 -0.14 0.03 -0.14 0.11 0.01 57 1 0.02 0.06 -0.04 0.08 -0.15 0.04 -0.14 -0.01 -0.04 58 6 -0.02 -0.07 -0.07 0.04 -0.04 0.00 -0.06 0.14 0.02 59 1 -0.05 -0.05 -0.03 0.02 0.04 -0.01 0.00 0.04 -0.02 60 6 0.01 -0.05 -0.08 0.06 -0.10 0.01 -0.11 0.17 0.03 61 1 0.04 0.00 -0.08 0.09 -0.19 0.04 -0.18 0.13 0.02 62 1 -0.03 -0.10 -0.07 0.03 -0.01 -0.01 -0.04 0.19 0.03 63 1 0.02 -0.08 -0.10 0.07 -0.13 0.01 -0.13 0.24 0.05 7 8 9 A A A Frequencies -- 57.4477 62.2275 72.4197 Red. masses -- 4.6992 4.6237 4.3499 Frc consts -- 0.0091 0.0105 0.0134 IR Inten -- 1.9087 6.2388 4.1614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.01 -0.08 -0.02 0.04 0.04 0.00 0.02 2 8 0.00 0.16 0.00 -0.03 -0.06 0.10 0.03 0.16 -0.03 3 6 -0.01 0.03 -0.05 -0.05 -0.05 -0.02 0.04 -0.03 0.05 4 8 0.04 0.04 -0.04 0.02 -0.06 0.00 0.03 -0.07 0.06 5 6 -0.01 0.00 -0.02 -0.07 -0.05 0.00 0.04 -0.03 0.07 6 8 0.01 0.01 0.00 -0.08 0.01 0.05 0.03 0.01 0.08 7 6 -0.03 -0.01 -0.04 -0.05 -0.06 -0.07 0.05 -0.04 -0.01 8 8 0.00 0.01 -0.03 -0.02 0.02 -0.07 0.00 0.00 -0.06 9 6 -0.03 -0.02 -0.08 -0.03 -0.09 -0.13 0.05 -0.05 -0.01 10 8 -0.04 0.02 -0.07 -0.06 -0.05 -0.08 0.03 -0.03 0.01 11 6 -0.06 0.11 -0.03 0.04 -0.04 0.09 -0.17 0.01 -0.09 12 6 0.09 0.14 0.01 0.09 -0.02 0.08 0.01 0.04 0.01 13 6 0.02 0.11 -0.01 0.03 -0.04 0.07 -0.03 0.03 -0.01 14 6 0.02 0.01 0.03 -0.04 0.06 0.03 -0.01 0.02 -0.03 15 6 -0.01 -0.01 0.09 -0.07 0.05 0.10 0.04 -0.04 -0.10 16 6 0.09 0.05 0.03 0.02 0.16 0.03 -0.09 0.11 -0.04 17 1 -0.01 0.05 -0.04 -0.12 0.00 0.07 0.12 -0.06 -0.06 18 1 -0.09 0.06 0.03 -0.10 -0.01 0.02 0.00 -0.04 0.10 19 1 -0.02 -0.01 -0.02 -0.10 -0.10 0.03 0.05 -0.06 0.09 20 1 -0.05 -0.04 -0.03 -0.06 -0.10 -0.06 0.09 -0.08 -0.04 21 1 -0.04 -0.01 -0.12 -0.01 -0.07 -0.22 0.05 -0.04 -0.04 22 1 -0.03 -0.06 -0.08 0.01 -0.18 -0.11 0.07 -0.06 0.00 23 1 -0.05 0.06 -0.04 0.07 -0.02 0.07 -0.21 -0.09 -0.07 24 1 -0.10 0.09 -0.04 0.02 -0.05 0.08 -0.18 0.01 -0.11 25 1 -0.07 0.16 -0.01 0.05 -0.03 0.13 -0.20 0.07 -0.16 26 1 0.11 0.10 0.00 0.16 0.04 0.04 -0.02 -0.05 0.02 27 1 0.08 0.20 0.03 0.11 -0.03 0.17 -0.02 0.12 -0.04 28 1 0.15 0.14 0.02 0.04 -0.03 0.03 0.12 0.05 0.06 29 1 0.01 -0.01 0.13 -0.09 0.08 0.17 0.04 -0.03 -0.07 30 1 0.00 -0.01 0.11 -0.04 0.09 0.08 0.01 -0.03 -0.20 31 1 -0.06 -0.03 0.09 -0.12 -0.01 0.09 0.11 -0.11 -0.10 32 1 0.11 0.05 0.08 0.00 0.20 0.11 -0.11 0.13 -0.01 33 1 0.11 0.07 -0.01 0.04 0.16 -0.01 -0.11 0.13 0.00 34 1 0.10 0.05 0.04 0.07 0.21 0.00 -0.10 0.13 -0.13 35 8 0.02 0.02 -0.04 -0.04 -0.06 -0.02 0.03 0.03 0.07 36 6 -0.01 -0.01 -0.03 0.07 -0.07 0.00 -0.03 -0.03 0.09 37 6 -0.01 0.00 -0.03 0.05 -0.02 0.03 -0.02 -0.02 0.09 38 6 0.00 0.02 -0.05 -0.05 -0.05 -0.03 0.03 -0.01 0.08 39 8 0.01 0.02 -0.05 -0.02 -0.04 -0.04 0.01 -0.01 0.11 40 1 -0.02 -0.01 -0.04 0.05 -0.01 0.04 -0.01 -0.01 0.10 41 6 -0.01 -0.02 -0.01 0.04 -0.01 0.01 -0.02 -0.01 0.04 42 6 0.05 -0.09 -0.01 0.03 -0.02 -0.01 -0.05 -0.04 0.00 43 6 -0.08 0.02 0.02 0.03 0.06 0.02 0.03 0.03 0.03 44 6 0.06 -0.12 0.02 0.01 0.04 -0.01 -0.04 -0.03 -0.07 45 1 0.10 -0.13 -0.03 0.05 -0.08 -0.02 -0.08 -0.08 0.00 46 6 -0.07 -0.01 0.05 0.00 0.13 0.02 0.04 0.04 -0.04 47 1 -0.13 0.06 0.02 0.04 0.07 0.04 0.06 0.05 0.07 48 6 -0.01 -0.08 0.05 -0.02 0.12 0.00 0.01 0.01 -0.08 49 1 0.11 -0.17 0.02 0.00 0.03 -0.03 -0.06 -0.06 -0.11 50 1 -0.12 0.03 0.07 -0.01 0.19 0.03 0.08 0.07 -0.05 51 1 0.00 -0.10 0.08 -0.04 0.18 0.00 0.02 0.01 -0.13 52 1 -0.03 0.00 -0.03 0.08 -0.06 0.01 -0.02 -0.03 0.09 53 6 -0.01 -0.04 0.00 0.06 -0.04 -0.01 -0.02 -0.04 0.04 54 6 -0.02 -0.15 0.04 0.08 -0.05 -0.01 0.05 -0.07 0.03 55 6 0.00 0.03 0.01 0.04 0.03 -0.03 -0.09 0.02 -0.01 56 6 -0.01 -0.21 0.09 0.06 0.02 -0.04 0.05 -0.05 -0.05 57 1 -0.04 -0.21 0.03 0.10 -0.11 0.01 0.10 -0.12 0.07 58 6 0.01 -0.03 0.06 0.02 0.11 -0.06 -0.09 0.05 -0.09 59 1 0.01 0.12 -0.03 0.03 0.04 -0.03 -0.14 0.04 0.00 60 6 0.00 -0.15 0.10 0.03 0.10 -0.06 -0.02 0.02 -0.10 61 1 -0.02 -0.31 0.13 0.07 0.01 -0.04 0.10 -0.08 -0.06 62 1 0.03 0.02 0.07 0.00 0.17 -0.08 -0.14 0.10 -0.13 63 1 0.01 -0.20 0.15 0.02 0.16 -0.08 -0.02 0.04 -0.16 10 11 12 A A A Frequencies -- 80.6045 91.4176 112.2091 Red. masses -- 4.4214 4.1455 3.6509 Frc consts -- 0.0169 0.0204 0.0271 IR Inten -- 0.3609 9.5442 0.9625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.02 0.03 0.01 -0.01 0.02 -0.07 -0.03 2 8 0.02 -0.12 0.03 0.01 -0.13 -0.01 0.00 -0.06 -0.05 3 6 0.01 0.05 -0.04 0.01 0.00 0.02 0.01 -0.03 -0.01 4 8 0.03 0.04 -0.04 -0.02 0.00 0.01 -0.02 0.02 -0.03 5 6 0.03 0.00 -0.01 0.02 -0.03 0.09 0.01 -0.02 -0.03 6 8 0.06 -0.04 0.00 0.04 0.01 0.15 -0.01 0.00 -0.04 7 6 -0.02 -0.02 -0.01 0.01 -0.06 -0.02 0.03 -0.02 -0.05 8 8 -0.03 -0.05 -0.01 -0.06 0.00 -0.09 0.00 0.00 -0.08 9 6 -0.04 0.00 -0.04 0.00 -0.04 -0.01 0.03 -0.01 0.00 10 8 -0.02 0.04 -0.07 -0.01 -0.01 0.02 0.00 -0.04 0.04 11 6 0.17 0.00 0.08 0.04 0.00 0.10 -0.05 0.13 0.15 12 6 0.03 -0.02 -0.01 -0.07 0.02 -0.07 -0.07 0.18 -0.14 13 6 0.07 -0.03 0.01 0.00 -0.03 0.01 -0.03 0.07 -0.02 14 6 0.04 -0.07 0.02 -0.03 0.01 -0.01 0.02 0.01 -0.02 15 6 0.02 -0.14 0.07 0.03 -0.13 -0.06 -0.02 -0.01 0.06 16 6 0.09 -0.07 0.03 -0.10 0.17 -0.01 0.09 0.07 -0.01 17 1 -0.06 0.15 0.08 0.02 0.07 0.05 0.03 -0.09 -0.05 18 1 0.04 0.12 -0.15 0.07 0.05 -0.10 0.05 -0.08 -0.01 19 1 0.05 0.01 -0.01 0.00 -0.08 0.12 0.01 -0.04 -0.02 20 1 -0.03 -0.05 -0.01 0.07 -0.12 -0.05 0.06 -0.02 -0.07 21 1 -0.06 -0.01 -0.05 -0.02 -0.05 -0.03 0.02 -0.02 0.02 22 1 -0.06 -0.01 -0.05 0.03 -0.05 0.00 0.07 0.02 0.01 23 1 0.19 0.08 0.07 0.02 0.09 0.12 -0.07 0.24 0.18 24 1 0.19 0.00 0.09 0.09 -0.02 0.15 -0.02 0.04 0.24 25 1 0.20 -0.06 0.11 0.05 -0.03 0.10 -0.05 0.15 0.16 26 1 0.10 0.11 -0.04 -0.08 0.11 -0.05 -0.15 0.23 -0.09 27 1 0.08 -0.11 0.08 -0.05 -0.02 -0.07 -0.09 0.25 -0.21 28 1 -0.10 -0.04 -0.09 -0.11 -0.01 -0.15 0.01 0.15 -0.22 29 1 0.08 -0.16 0.10 0.06 -0.12 0.03 -0.01 0.00 0.10 30 1 -0.01 -0.18 0.09 -0.03 -0.13 -0.20 0.00 0.00 0.07 31 1 -0.02 -0.15 0.06 0.10 -0.26 -0.06 -0.06 -0.04 0.05 32 1 0.16 -0.10 0.05 -0.10 0.20 0.08 0.10 0.09 0.05 33 1 0.09 0.00 -0.01 -0.13 0.24 0.02 0.11 0.08 -0.06 34 1 0.04 -0.11 0.04 -0.13 0.20 -0.14 0.11 0.09 -0.01 35 8 0.02 0.13 -0.02 0.06 0.02 0.06 -0.01 -0.01 -0.02 36 6 -0.07 0.03 0.09 -0.02 0.09 -0.09 -0.01 -0.01 0.08 37 6 -0.06 0.02 0.09 0.00 0.03 -0.11 0.02 -0.07 0.05 38 6 0.02 0.06 -0.01 0.04 0.00 0.06 0.00 -0.03 -0.02 39 8 0.00 0.09 0.06 0.06 0.01 0.04 -0.02 -0.03 0.02 40 1 -0.04 0.02 0.09 -0.03 0.05 -0.11 0.04 -0.09 0.04 41 6 -0.05 0.02 0.05 0.00 0.02 -0.07 0.02 -0.06 0.03 42 6 -0.06 -0.02 0.00 0.04 0.03 -0.03 -0.01 -0.05 0.01 43 6 0.00 0.05 0.03 -0.05 -0.01 -0.05 0.04 -0.03 0.02 44 6 -0.03 -0.05 -0.06 0.04 0.01 0.03 -0.03 0.00 -0.01 45 1 -0.10 -0.05 0.01 0.08 0.06 -0.04 -0.03 -0.09 0.01 46 6 0.03 0.02 -0.03 -0.05 -0.03 0.00 0.03 0.02 0.00 47 1 0.01 0.08 0.07 -0.08 -0.01 -0.09 0.08 -0.04 0.04 48 6 0.01 -0.03 -0.08 -0.01 -0.02 0.04 -0.02 0.05 -0.02 49 1 -0.05 -0.09 -0.10 0.07 0.02 0.06 -0.07 0.01 -0.03 50 1 0.07 0.04 -0.05 -0.09 -0.05 0.02 0.04 0.05 0.00 51 1 0.04 -0.06 -0.13 -0.02 -0.03 0.09 -0.04 0.10 -0.03 52 1 -0.07 0.05 0.11 0.00 0.05 -0.11 -0.01 0.02 0.10 53 6 -0.06 0.01 0.05 -0.01 0.07 -0.06 -0.01 0.01 0.06 54 6 0.01 -0.04 0.04 -0.04 0.01 -0.03 0.00 0.09 0.03 55 6 -0.12 0.05 0.00 0.02 0.09 -0.03 -0.02 -0.07 0.05 56 6 0.02 -0.04 -0.03 -0.03 -0.06 0.03 0.01 0.08 -0.01 57 1 0.06 -0.08 0.08 -0.07 0.00 -0.05 0.01 0.17 0.03 58 6 -0.12 0.06 -0.07 0.03 0.03 0.02 -0.01 -0.11 0.02 59 1 -0.17 0.07 0.02 0.04 0.14 -0.06 -0.04 -0.10 0.07 60 6 -0.05 0.02 -0.08 0.01 -0.05 0.06 0.01 -0.04 -0.01 61 1 0.07 -0.08 -0.04 -0.05 -0.12 0.06 0.02 0.15 -0.04 62 1 -0.17 0.10 -0.11 0.06 0.04 0.04 -0.01 -0.19 0.03 63 1 -0.05 0.02 -0.13 0.02 -0.11 0.11 0.02 -0.06 -0.03 13 14 15 A A A Frequencies -- 123.9171 128.7108 154.4511 Red. masses -- 4.8794 4.4615 4.5601 Frc consts -- 0.0441 0.0435 0.0641 IR Inten -- 7.5063 3.5959 10.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.01 -0.02 0.06 0.01 -0.09 -0.01 2 8 -0.01 0.03 0.00 -0.01 0.02 0.02 0.02 -0.02 -0.02 3 6 -0.01 0.09 0.02 0.00 0.00 0.09 0.02 -0.06 -0.02 4 8 -0.04 0.13 0.01 -0.03 -0.03 0.09 0.03 -0.07 -0.02 5 6 0.02 0.05 0.01 0.05 0.01 -0.05 -0.01 -0.01 0.00 6 8 0.04 0.04 0.03 0.00 -0.01 -0.16 -0.01 -0.02 -0.01 7 6 0.00 0.04 -0.03 0.06 0.00 -0.09 0.00 -0.02 -0.01 8 8 -0.09 0.03 -0.10 -0.03 -0.01 -0.16 -0.02 -0.01 -0.02 9 6 -0.02 0.09 0.06 0.06 0.03 0.02 0.02 -0.04 -0.01 10 8 -0.04 0.07 0.08 0.01 0.00 0.09 0.03 -0.05 -0.03 11 6 0.08 0.02 -0.05 -0.07 -0.07 -0.05 -0.05 0.01 0.04 12 6 -0.08 -0.06 0.04 -0.10 -0.10 0.05 0.06 0.06 -0.04 13 6 -0.01 0.03 0.00 -0.05 -0.05 0.03 0.01 -0.01 -0.01 14 6 -0.01 0.01 -0.02 0.04 -0.02 -0.06 -0.01 -0.02 -0.01 15 6 0.00 -0.14 0.02 -0.04 -0.07 0.12 -0.02 -0.04 0.02 16 6 0.03 0.12 -0.01 0.23 0.03 -0.03 0.01 -0.01 0.00 17 1 0.00 0.10 0.03 0.04 -0.04 0.03 0.02 -0.14 -0.06 18 1 0.02 0.10 -0.03 0.03 -0.03 0.09 0.01 -0.12 0.05 19 1 0.03 0.04 0.02 0.13 0.02 -0.03 -0.01 0.01 -0.01 20 1 0.07 0.02 -0.07 0.14 -0.01 -0.14 0.01 -0.02 -0.01 21 1 -0.06 0.06 0.12 0.03 0.01 0.05 0.05 -0.02 -0.01 22 1 0.00 0.17 0.07 0.12 0.09 0.04 0.01 -0.05 -0.01 23 1 0.13 0.02 -0.08 -0.10 -0.13 -0.03 -0.08 0.02 0.06 24 1 0.06 0.05 -0.09 -0.05 -0.03 -0.07 -0.06 -0.03 0.07 25 1 0.10 -0.03 0.00 -0.08 -0.08 -0.10 -0.07 0.06 0.03 26 1 -0.14 -0.14 0.07 -0.14 -0.14 0.08 0.05 0.05 -0.04 27 1 -0.09 -0.10 -0.05 -0.10 -0.12 -0.01 0.04 0.14 -0.04 28 1 -0.08 -0.03 0.14 -0.09 -0.08 0.10 0.13 0.05 -0.07 29 1 0.09 -0.16 0.10 0.02 -0.08 0.18 0.00 -0.05 0.03 30 1 -0.06 -0.18 -0.03 -0.03 -0.09 0.21 -0.03 -0.05 0.02 31 1 -0.01 -0.21 0.01 -0.18 -0.06 0.10 -0.03 -0.05 0.01 32 1 0.08 0.12 0.08 0.30 0.03 0.05 0.03 -0.02 0.01 33 1 0.04 0.20 -0.04 0.28 0.07 -0.16 0.01 0.01 -0.02 34 1 0.00 0.12 -0.06 0.25 0.03 0.01 0.00 -0.02 0.00 35 8 0.07 -0.07 0.01 -0.08 -0.02 0.05 -0.01 0.01 0.00 36 6 0.05 -0.18 -0.02 -0.02 0.08 -0.02 0.03 -0.08 -0.06 37 6 0.00 -0.05 0.04 -0.01 0.05 -0.03 -0.05 0.19 0.05 38 6 0.03 0.04 -0.01 -0.01 0.00 0.05 -0.01 -0.03 -0.01 39 8 0.06 -0.03 -0.11 -0.04 0.01 0.06 -0.04 0.01 0.04 40 1 0.02 -0.06 0.04 -0.03 0.06 -0.03 -0.07 0.27 0.10 41 6 -0.02 -0.02 0.03 0.00 0.03 -0.02 -0.08 0.22 0.05 42 6 -0.03 -0.03 0.01 0.02 0.04 -0.01 -0.03 0.18 0.05 43 6 0.00 -0.01 0.02 -0.02 0.02 -0.02 -0.08 0.20 0.06 44 6 -0.03 -0.03 -0.01 0.02 0.01 0.01 0.06 -0.01 0.01 45 1 -0.05 -0.03 0.02 0.03 0.05 -0.01 -0.06 0.26 0.07 46 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.02 47 1 0.01 0.00 0.03 -0.03 0.02 -0.03 -0.13 0.27 0.07 48 6 -0.01 -0.03 -0.02 0.01 -0.01 0.01 0.10 -0.12 -0.01 49 1 -0.03 -0.04 -0.02 0.04 0.01 0.02 0.12 -0.09 0.00 50 1 0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.02 -0.03 0.01 51 1 0.00 -0.04 -0.04 0.01 -0.02 0.03 0.20 -0.30 -0.05 52 1 0.01 -0.15 -0.01 0.00 0.05 -0.04 0.03 -0.15 -0.11 53 6 0.04 -0.18 -0.01 -0.01 0.07 -0.02 0.02 -0.09 -0.04 54 6 -0.02 -0.10 -0.01 0.01 0.01 -0.01 -0.04 -0.03 -0.03 55 6 0.06 -0.16 0.01 -0.01 0.09 -0.02 0.05 -0.10 -0.01 56 6 -0.06 0.07 -0.01 0.02 -0.05 0.00 -0.06 0.06 -0.01 57 1 -0.03 -0.13 -0.02 0.01 -0.01 0.00 -0.07 -0.02 -0.06 58 6 0.02 -0.02 0.02 0.00 0.04 -0.02 0.04 -0.05 0.02 59 1 0.10 -0.22 0.01 -0.02 0.11 -0.03 0.08 -0.12 -0.01 60 6 -0.04 0.12 0.00 0.02 -0.03 0.00 -0.03 0.05 0.02 61 1 -0.11 0.16 -0.02 0.04 -0.12 0.02 -0.11 0.14 -0.02 62 1 0.04 0.01 0.03 -0.01 0.05 -0.02 0.07 -0.07 0.05 63 1 -0.08 0.26 0.00 0.03 -0.08 0.01 -0.05 0.11 0.04 16 17 18 A A A Frequencies -- 163.9764 186.5460 196.1392 Red. masses -- 3.5585 2.9109 1.3042 Frc consts -- 0.0564 0.0597 0.0296 IR Inten -- 3.5624 3.5611 0.3552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 2 8 -0.04 -0.05 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.03 0.06 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.01 4 8 -0.05 0.00 0.06 0.01 0.00 -0.01 -0.02 -0.01 0.01 5 6 0.05 -0.04 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 8 0.02 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 7 6 0.04 -0.07 -0.04 -0.01 0.01 0.01 0.01 0.00 0.00 8 8 0.13 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 -0.07 -0.14 0.00 0.01 0.02 0.00 0.01 0.00 10 8 -0.07 0.04 -0.04 0.01 -0.01 0.00 0.00 0.01 0.00 11 6 -0.05 0.01 0.08 0.03 0.00 0.01 -0.05 0.00 0.00 12 6 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 0.01 13 6 -0.06 -0.01 0.04 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.07 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 15 6 0.06 0.14 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.05 -0.05 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 17 1 -0.01 0.28 0.14 -0.01 -0.05 -0.02 0.00 0.02 0.01 18 1 -0.01 0.23 -0.16 0.00 -0.04 0.03 0.00 0.02 -0.02 19 1 0.10 -0.05 0.04 -0.02 0.00 0.00 0.02 0.00 0.01 20 1 -0.02 -0.12 0.01 0.00 0.01 0.00 0.01 0.00 0.00 21 1 -0.03 -0.06 -0.29 0.00 0.00 0.04 -0.01 0.01 0.01 22 1 0.07 -0.20 -0.11 -0.01 0.02 0.01 0.00 0.02 0.00 23 1 -0.07 0.05 0.10 0.17 -0.01 -0.09 -0.27 0.01 0.14 24 1 -0.02 0.00 0.11 -0.12 -0.03 -0.05 0.16 0.03 0.09 25 1 -0.05 0.00 0.07 0.05 0.05 0.18 -0.09 -0.05 -0.26 26 1 -0.29 -0.06 0.07 -0.26 -0.27 0.12 0.36 0.35 -0.16 27 1 -0.18 0.06 -0.19 -0.11 0.22 -0.31 0.16 -0.25 0.42 28 1 -0.03 0.01 0.03 0.33 0.05 0.16 -0.38 -0.05 -0.21 29 1 -0.03 0.17 -0.12 -0.02 0.00 0.02 0.01 0.00 -0.01 30 1 0.13 0.20 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.01 31 1 0.08 0.19 -0.05 -0.03 -0.01 0.01 0.00 0.02 0.00 32 1 -0.04 -0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 33 1 0.05 -0.16 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 34 1 0.11 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.00 35 8 0.02 -0.02 0.06 -0.01 0.03 -0.01 0.01 0.00 0.01 36 6 0.00 -0.03 -0.01 -0.06 0.01 0.02 -0.02 -0.01 0.01 37 6 0.00 0.01 -0.01 0.07 0.01 -0.06 0.02 0.00 -0.02 38 6 0.02 0.02 0.06 -0.01 0.00 -0.01 0.00 0.01 0.01 39 8 0.09 0.02 0.02 0.00 0.01 0.00 0.02 0.00 0.00 40 1 0.01 0.01 0.00 0.13 0.00 -0.03 0.04 0.00 0.00 41 6 -0.01 0.03 0.00 0.09 0.02 -0.08 0.03 0.00 -0.03 42 6 0.00 0.02 0.00 0.15 0.04 -0.03 0.05 0.01 -0.01 43 6 -0.02 0.02 0.00 0.05 0.00 -0.07 0.02 0.00 -0.02 44 6 0.01 -0.01 0.00 0.13 0.05 0.06 0.04 0.02 0.02 45 1 0.00 0.03 0.00 0.20 0.06 -0.05 0.07 0.02 -0.02 46 6 -0.01 0.00 0.00 0.02 0.00 0.02 0.01 0.00 0.01 47 1 -0.03 0.03 0.00 0.02 -0.02 -0.10 0.01 -0.01 -0.03 48 6 0.01 -0.02 0.00 0.06 0.04 0.09 0.02 0.02 0.03 49 1 0.02 -0.02 0.00 0.17 0.07 0.10 0.05 0.03 0.03 50 1 -0.01 0.00 0.00 -0.04 -0.02 0.05 -0.01 -0.01 0.01 51 1 0.02 -0.04 -0.01 0.04 0.06 0.15 0.01 0.03 0.05 52 1 -0.02 -0.04 -0.02 -0.13 0.02 -0.01 -0.04 -0.01 -0.01 53 6 0.00 -0.06 -0.01 -0.06 -0.06 0.06 -0.02 -0.03 0.02 54 6 -0.02 -0.05 -0.01 -0.03 -0.06 0.05 -0.02 -0.02 0.01 55 6 0.01 -0.05 0.00 -0.11 -0.07 0.03 -0.03 -0.04 0.01 56 6 -0.03 0.00 0.00 -0.04 -0.02 -0.02 -0.03 0.01 -0.01 57 1 -0.02 -0.07 -0.01 -0.01 -0.08 0.07 -0.02 -0.02 0.01 58 6 -0.01 0.00 0.00 -0.12 -0.01 -0.04 -0.04 -0.02 -0.01 59 1 0.02 -0.06 -0.01 -0.14 -0.10 0.05 -0.04 -0.05 0.01 60 6 -0.03 0.04 0.00 -0.09 0.03 -0.06 -0.04 0.01 -0.02 61 1 -0.05 0.02 0.00 0.00 0.00 -0.04 -0.02 0.03 -0.02 62 1 0.00 0.02 0.00 -0.15 0.01 -0.06 -0.04 -0.03 -0.01 63 1 -0.04 0.09 0.00 -0.11 0.10 -0.11 -0.04 0.03 -0.03 19 20 21 A A A Frequencies -- 212.0928 215.5236 227.8807 Red. masses -- 2.3394 1.2912 3.5660 Frc consts -- 0.0620 0.0353 0.1091 IR Inten -- 0.0923 0.2415 6.7618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.01 -0.03 0.01 -0.05 -0.06 0.03 2 8 -0.01 0.07 -0.02 -0.01 0.03 0.00 -0.04 0.00 0.03 3 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 4 8 -0.02 0.11 -0.04 -0.01 0.04 -0.01 -0.03 -0.01 0.01 5 6 0.00 -0.08 0.00 0.00 -0.02 -0.02 0.00 0.02 -0.08 6 8 -0.02 -0.05 0.01 0.02 -0.01 0.03 0.12 0.02 0.07 7 6 0.02 -0.07 -0.01 0.01 -0.02 -0.01 0.00 0.04 -0.01 8 8 0.04 -0.05 -0.01 0.04 -0.01 0.00 0.11 0.01 0.08 9 6 0.00 -0.05 0.01 0.01 -0.02 -0.01 0.01 0.02 -0.04 10 8 -0.04 -0.03 0.07 -0.02 -0.01 0.02 0.00 0.02 -0.03 11 6 0.13 0.04 -0.08 0.03 0.01 -0.02 -0.05 -0.01 0.03 12 6 -0.04 -0.03 0.01 -0.03 -0.01 0.01 -0.05 -0.02 0.03 13 6 0.01 0.05 -0.03 -0.01 0.02 0.00 -0.04 -0.01 0.02 14 6 0.00 -0.02 0.00 0.03 0.00 0.01 0.11 0.00 0.05 15 6 -0.01 0.05 0.00 0.04 0.02 -0.01 0.19 -0.13 -0.05 16 6 -0.01 0.04 0.00 0.01 0.00 0.01 0.02 0.08 0.04 17 1 0.01 -0.09 -0.07 -0.01 -0.07 -0.03 -0.08 -0.12 -0.02 18 1 -0.03 -0.07 0.07 -0.02 -0.05 0.06 -0.03 -0.10 0.11 19 1 -0.01 -0.09 0.01 -0.02 -0.03 -0.01 -0.05 0.02 -0.09 20 1 0.02 -0.07 -0.01 -0.01 0.00 -0.01 -0.07 0.10 0.03 21 1 -0.04 -0.07 0.00 0.00 -0.02 -0.04 0.03 0.03 -0.08 22 1 0.05 -0.04 0.03 0.04 -0.03 0.00 0.02 -0.03 -0.04 23 1 0.27 0.06 -0.17 0.07 0.02 -0.04 -0.11 0.00 0.07 24 1 0.06 0.08 -0.14 0.03 0.03 -0.04 0.00 -0.01 0.06 25 1 0.18 -0.02 0.07 0.05 -0.01 0.01 -0.06 -0.01 -0.04 26 1 0.06 0.06 -0.04 0.01 0.03 -0.01 -0.07 -0.03 0.04 27 1 0.02 -0.18 0.11 -0.01 -0.08 0.05 -0.05 -0.02 0.00 28 1 -0.22 -0.03 0.00 -0.11 -0.01 0.00 -0.04 -0.01 0.05 29 1 0.00 0.02 -0.10 -0.18 0.18 0.26 0.42 -0.27 -0.23 30 1 0.00 0.02 0.09 0.17 0.26 -0.30 -0.01 -0.36 0.02 31 1 -0.03 0.16 0.00 0.13 -0.34 -0.02 0.24 0.06 -0.03 32 1 -0.38 0.23 0.03 0.38 -0.17 0.01 -0.19 0.19 0.08 33 1 0.04 -0.31 -0.01 -0.04 0.37 0.02 0.02 -0.07 0.09 34 1 0.31 0.31 -0.03 -0.31 -0.25 -0.01 0.16 0.23 -0.06 35 8 0.01 -0.04 -0.01 -0.04 -0.02 -0.02 -0.14 -0.04 -0.08 36 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.01 38 6 0.01 -0.06 -0.01 -0.01 -0.02 -0.02 -0.04 0.01 -0.08 39 8 0.01 -0.03 0.04 -0.02 -0.01 0.00 -0.10 0.00 -0.07 40 1 -0.01 0.05 0.02 0.00 0.02 0.01 0.00 0.02 0.01 41 6 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 42 6 0.00 0.04 0.01 0.00 0.01 0.00 0.01 0.01 0.00 43 6 -0.01 0.04 0.01 0.00 0.01 0.00 0.01 0.01 0.00 44 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 45 1 -0.01 0.05 0.01 0.00 0.02 0.00 0.01 0.01 0.00 46 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 47 1 -0.02 0.05 0.01 0.00 0.02 0.00 0.00 0.01 0.00 48 6 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 49 1 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 50 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.04 -0.05 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 52 1 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 53 6 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 54 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.01 55 6 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.04 0.01 0.00 0.01 0.01 0.00 0.01 0.01 58 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 59 1 -0.05 0.03 0.01 -0.02 0.01 0.00 -0.02 0.01 0.01 60 6 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 61 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 62 1 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 63 1 0.00 -0.06 -0.01 0.00 -0.02 0.00 0.00 -0.03 -0.01 22 23 24 A A A Frequencies -- 250.7573 251.5730 256.0003 Red. masses -- 1.9097 2.3460 1.1502 Frc consts -- 0.0707 0.0875 0.0444 IR Inten -- 35.1222 46.7721 9.1611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 -0.05 -0.10 0.02 -0.01 -0.04 0.01 2 8 0.03 0.07 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 3 6 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.01 -0.01 0.00 4 8 0.03 0.03 0.01 -0.05 0.00 -0.02 -0.02 0.01 0.00 5 6 -0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 6 8 -0.02 -0.01 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 7 6 0.00 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 8 8 -0.01 -0.01 0.00 0.03 -0.03 0.00 0.00 0.02 -0.01 9 6 0.03 -0.05 -0.04 -0.01 0.04 0.04 0.02 -0.02 -0.04 10 8 0.03 0.01 -0.03 0.02 0.02 0.00 -0.01 0.00 0.00 11 6 0.08 0.03 0.00 -0.05 0.00 0.02 0.01 0.01 0.00 12 6 -0.09 -0.02 0.00 0.02 0.00 0.03 -0.02 0.00 0.00 13 6 0.02 0.04 0.01 -0.04 -0.01 0.00 -0.02 0.01 -0.01 14 6 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 0.02 0.00 15 6 -0.03 0.00 0.02 0.03 0.01 -0.01 0.00 0.01 -0.01 16 6 -0.03 -0.02 0.01 0.03 0.02 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.20 -0.08 -0.09 -0.19 -0.07 -0.01 -0.09 -0.04 18 1 0.02 -0.16 0.19 -0.02 -0.15 0.13 0.00 -0.07 0.07 19 1 -0.01 -0.02 0.02 0.03 -0.02 0.01 0.01 -0.01 0.03 20 1 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 -0.03 0.00 21 1 0.04 -0.02 -0.13 -0.06 0.00 0.13 0.03 -0.01 -0.10 22 1 0.03 -0.13 -0.04 -0.04 0.13 0.03 0.04 -0.08 -0.02 23 1 -0.27 0.13 0.24 0.20 -0.04 -0.15 0.24 -0.01 -0.16 24 1 0.49 0.12 0.16 -0.34 -0.07 -0.08 -0.22 -0.02 -0.10 25 1 0.04 -0.15 -0.41 -0.02 0.10 0.32 0.05 0.06 0.27 26 1 -0.21 -0.06 0.06 0.13 0.04 -0.03 0.07 0.09 -0.04 27 1 -0.10 -0.05 -0.16 0.05 -0.02 0.16 0.02 -0.08 0.10 28 1 -0.07 0.00 0.06 -0.04 -0.01 0.01 -0.14 -0.01 -0.05 29 1 0.00 -0.03 -0.01 -0.13 0.12 0.16 0.21 -0.15 -0.29 30 1 -0.04 -0.04 0.09 0.12 0.18 -0.20 -0.13 -0.23 0.26 31 1 -0.07 0.06 0.02 0.09 -0.23 -0.02 -0.06 0.37 0.00 32 1 -0.02 -0.03 -0.01 -0.16 0.12 0.03 0.27 -0.14 -0.02 33 1 -0.03 -0.01 0.02 0.06 -0.16 -0.02 -0.03 0.23 0.00 34 1 -0.05 -0.04 0.01 0.20 0.16 -0.02 -0.22 -0.20 0.02 35 8 -0.04 0.10 -0.01 -0.01 0.16 -0.02 0.02 0.03 0.02 36 6 0.00 0.02 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 37 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 38 6 -0.02 0.02 0.01 -0.01 0.03 0.01 0.00 0.00 0.02 39 8 -0.01 0.03 0.03 0.05 0.06 0.04 0.00 0.00 0.02 40 1 -0.02 0.02 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 0.01 41 6 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 0.00 42 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.01 0.00 43 6 0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 -0.01 0.00 44 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 45 1 0.02 -0.04 -0.02 0.01 -0.05 -0.03 0.01 -0.02 0.00 46 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 47 1 0.00 -0.04 -0.02 -0.01 -0.05 -0.03 0.01 -0.01 -0.01 48 6 -0.02 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 49 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 51 1 -0.04 0.05 0.02 -0.05 0.04 0.01 -0.01 0.02 0.01 52 1 0.00 0.02 0.00 -0.02 0.08 0.01 0.01 -0.01 -0.01 53 6 0.02 -0.03 -0.02 0.03 -0.04 -0.02 0.00 -0.01 -0.01 54 6 0.01 -0.04 -0.01 0.02 -0.06 -0.01 0.00 -0.01 -0.01 55 6 0.04 -0.04 -0.01 0.06 -0.06 -0.01 0.01 -0.01 -0.01 56 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 57 1 0.01 -0.06 -0.02 0.02 -0.09 -0.02 -0.01 -0.01 -0.01 58 6 0.03 -0.01 0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 59 1 0.06 -0.05 -0.01 0.08 -0.07 -0.01 0.01 -0.01 -0.01 60 6 0.01 0.04 0.00 0.01 0.06 0.00 0.00 0.01 0.00 61 1 -0.02 0.02 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 62 1 0.05 0.00 0.02 0.06 0.01 0.02 0.01 -0.01 0.01 63 1 -0.01 0.09 0.01 -0.01 0.14 0.00 0.00 0.02 0.01 25 26 27 A A A Frequencies -- 270.6862 277.5502 285.1543 Red. masses -- 3.3142 4.2461 2.1381 Frc consts -- 0.1431 0.1927 0.1024 IR Inten -- 21.9378 12.8888 5.5128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.01 -0.09 -0.17 0.04 -0.02 0.04 -0.03 2 8 -0.04 -0.02 0.02 -0.06 0.01 0.05 -0.03 -0.05 0.00 3 6 -0.03 0.00 -0.03 -0.04 0.01 -0.04 -0.02 -0.01 -0.02 4 8 -0.03 0.02 -0.04 -0.04 0.00 -0.03 -0.02 0.03 -0.04 5 6 0.00 -0.02 0.00 0.01 0.02 0.03 0.01 -0.07 -0.01 6 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.02 7 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.05 -0.01 8 8 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.05 -0.04 -0.01 9 6 -0.02 0.02 0.02 -0.02 0.03 -0.03 -0.04 0.03 0.10 10 8 -0.01 0.00 0.00 0.01 0.03 -0.06 -0.03 -0.03 0.07 11 6 -0.03 0.00 0.02 -0.03 -0.01 0.04 -0.01 -0.01 -0.02 12 6 0.02 -0.01 0.05 -0.02 -0.03 0.06 0.09 0.00 0.03 13 6 -0.02 0.00 0.01 -0.03 -0.01 0.03 0.01 -0.01 -0.01 14 6 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 15 6 0.01 0.02 -0.02 0.01 0.00 -0.04 0.02 0.06 -0.02 16 6 0.02 0.02 -0.01 0.04 -0.03 -0.02 0.02 0.07 0.00 17 1 -0.10 -0.16 -0.06 -0.18 -0.34 -0.12 -0.01 0.12 0.05 18 1 -0.04 -0.13 0.10 -0.05 -0.27 0.27 -0.04 0.09 -0.13 19 1 -0.01 -0.02 0.00 0.04 0.02 0.03 -0.02 -0.08 -0.01 20 1 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.03 -0.03 -0.02 21 1 -0.05 0.00 0.09 -0.03 0.02 0.01 -0.12 -0.04 0.27 22 1 -0.04 0.09 0.01 -0.06 0.05 -0.04 -0.05 0.23 0.08 23 1 -0.22 0.03 0.15 -0.14 0.02 0.11 -0.22 -0.01 0.11 24 1 0.16 0.02 0.11 0.08 0.00 0.10 0.18 0.03 0.05 25 1 -0.06 -0.04 -0.20 -0.05 -0.04 -0.08 -0.05 -0.05 -0.27 26 1 -0.01 -0.12 0.05 -0.10 -0.15 0.10 0.03 -0.17 0.05 27 1 0.00 0.06 0.00 -0.05 0.03 -0.03 0.03 0.16 -0.04 28 1 0.12 0.01 0.12 0.07 0.00 0.15 0.28 0.04 0.13 29 1 0.08 -0.04 -0.16 -0.02 0.02 -0.01 0.08 -0.01 -0.23 30 1 -0.04 -0.07 0.09 0.02 0.03 -0.09 -0.02 -0.04 0.15 31 1 -0.01 0.19 -0.02 0.04 -0.05 -0.04 0.00 0.31 -0.01 32 1 0.17 -0.05 0.01 0.03 -0.03 -0.03 0.20 0.01 0.07 33 1 0.01 0.16 -0.02 0.07 -0.08 -0.06 -0.01 0.29 -0.01 34 1 -0.10 -0.08 0.00 0.08 -0.02 0.04 -0.14 -0.03 -0.06 35 8 0.09 -0.05 -0.02 0.22 -0.01 0.02 -0.05 0.06 -0.04 36 6 -0.03 0.07 0.04 0.02 -0.06 -0.02 0.00 0.01 -0.01 37 6 0.05 -0.09 -0.07 0.01 -0.03 0.03 -0.02 0.02 0.01 38 6 0.01 -0.02 -0.03 0.02 0.02 -0.01 0.00 -0.04 -0.01 39 8 0.12 0.02 -0.04 0.10 0.04 -0.07 0.02 0.00 0.05 40 1 0.13 -0.20 -0.11 -0.01 -0.04 0.01 -0.04 0.04 0.02 41 6 -0.04 0.04 -0.05 0.02 -0.02 0.09 0.00 -0.01 0.03 42 6 -0.06 0.09 -0.03 0.01 -0.02 0.08 0.01 -0.03 0.02 43 6 -0.11 0.06 -0.04 0.08 0.02 0.08 0.03 -0.01 0.02 44 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 45 1 -0.06 0.14 -0.03 -0.01 -0.04 0.08 0.00 -0.04 0.02 46 6 -0.09 -0.01 -0.01 0.10 0.05 0.02 0.03 0.01 0.00 47 1 -0.16 0.08 -0.06 0.13 0.03 0.12 0.05 -0.01 0.03 48 6 -0.02 -0.11 -0.03 0.07 0.04 -0.01 0.01 0.03 0.00 49 1 0.02 -0.02 0.01 -0.03 -0.01 -0.03 -0.02 -0.01 -0.01 50 1 -0.12 -0.03 -0.01 0.13 0.07 0.01 0.04 0.02 0.00 51 1 0.04 -0.23 -0.03 0.07 0.05 -0.05 0.00 0.06 -0.01 52 1 -0.10 0.15 0.07 0.05 -0.05 0.00 0.03 -0.01 -0.01 53 6 0.01 0.02 0.11 -0.04 0.04 -0.07 0.00 0.00 -0.05 54 6 0.09 0.01 0.09 -0.11 0.08 -0.06 -0.03 -0.02 -0.04 55 6 -0.01 -0.01 0.10 -0.06 0.09 -0.08 0.01 0.00 -0.04 56 6 0.12 0.01 0.02 -0.10 -0.01 -0.01 -0.04 -0.01 0.00 57 1 0.15 0.03 0.14 -0.16 0.10 -0.10 -0.06 -0.03 -0.06 58 6 -0.01 0.02 0.01 -0.05 0.02 -0.03 0.01 0.01 0.00 59 1 -0.04 -0.03 0.12 -0.05 0.11 -0.09 0.03 0.00 -0.05 60 6 0.06 0.04 -0.03 -0.07 -0.11 0.02 -0.02 0.00 0.01 61 1 0.16 0.00 0.00 -0.11 -0.04 0.00 -0.06 -0.02 0.01 62 1 -0.07 0.02 -0.04 -0.02 0.02 0.00 0.03 0.02 0.01 63 1 0.06 0.07 -0.09 -0.04 -0.24 0.08 -0.03 0.01 0.03 28 29 30 A A A Frequencies -- 309.0683 336.6570 345.5642 Red. masses -- 3.8244 2.7052 4.2229 Frc consts -- 0.2152 0.1806 0.2971 IR Inten -- 41.7484 27.7979 8.1717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 0.02 -0.04 -0.01 0.05 0.06 -0.01 2 8 -0.05 -0.04 -0.01 -0.03 -0.10 -0.04 0.07 0.04 0.00 3 6 -0.03 -0.02 -0.02 0.00 0.01 0.03 0.05 -0.06 -0.03 4 8 -0.04 0.04 -0.05 -0.06 0.09 -0.02 0.06 0.00 0.00 5 6 0.01 0.04 0.05 -0.01 0.04 0.01 -0.03 0.01 -0.05 6 8 0.02 0.02 0.01 0.01 0.05 0.02 0.03 0.03 0.07 7 6 -0.02 0.01 -0.01 -0.01 0.03 0.00 -0.06 0.00 -0.03 8 8 -0.02 0.03 -0.02 -0.02 0.06 -0.01 -0.06 0.02 -0.03 9 6 -0.02 -0.01 -0.03 0.08 -0.07 -0.08 0.01 -0.06 0.03 10 8 -0.07 -0.03 0.03 -0.07 -0.01 0.13 -0.09 -0.12 0.14 11 6 0.01 0.01 -0.02 -0.01 -0.01 -0.07 -0.12 0.03 0.12 12 6 0.06 0.00 0.03 0.11 0.03 0.02 -0.09 -0.14 0.07 13 6 -0.01 0.01 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.01 14 6 0.01 0.02 -0.01 0.00 0.03 0.01 -0.01 0.02 0.01 15 6 0.06 0.00 -0.08 0.01 -0.04 0.01 0.00 0.04 -0.03 16 6 0.10 -0.04 -0.01 -0.01 -0.07 0.01 0.02 -0.05 0.01 17 1 -0.06 -0.02 -0.02 0.01 -0.04 -0.01 0.10 0.13 0.05 18 1 -0.04 -0.02 -0.02 0.08 -0.04 -0.02 -0.02 0.10 -0.10 19 1 0.06 0.04 0.06 -0.01 0.04 0.01 -0.12 -0.02 -0.07 20 1 -0.02 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.04 -0.04 21 1 0.00 0.01 -0.07 0.17 0.02 -0.41 0.06 -0.02 -0.03 22 1 0.01 -0.04 -0.01 0.25 -0.39 -0.01 0.10 -0.11 0.06 23 1 -0.10 0.03 0.06 -0.08 -0.06 -0.03 -0.15 0.04 0.14 24 1 0.13 0.03 0.03 0.03 0.03 -0.07 -0.22 -0.14 0.20 25 1 -0.01 -0.04 -0.14 -0.04 -0.01 -0.16 -0.18 0.22 0.16 26 1 0.05 -0.13 0.03 0.16 -0.10 -0.01 -0.10 -0.14 0.07 27 1 0.03 0.11 0.01 0.07 0.19 0.07 -0.03 -0.37 0.02 28 1 0.19 0.03 0.12 0.26 0.05 0.08 -0.30 -0.09 0.18 29 1 0.03 0.01 -0.08 0.04 -0.03 0.10 -0.04 0.05 -0.08 30 1 0.04 0.02 -0.16 -0.02 -0.04 -0.05 0.02 0.06 -0.02 31 1 0.15 -0.03 -0.07 0.01 -0.13 0.01 0.03 0.09 -0.02 32 1 0.07 -0.04 -0.03 -0.09 -0.08 -0.11 -0.01 -0.05 -0.05 33 1 0.15 -0.13 -0.09 0.00 -0.22 0.02 0.06 -0.14 -0.03 34 1 0.18 -0.02 0.10 0.06 -0.06 0.10 0.08 -0.04 0.10 35 8 0.16 0.02 0.07 -0.03 0.00 0.02 0.10 0.17 -0.15 36 6 0.03 -0.09 -0.03 -0.03 0.10 0.01 0.01 -0.02 0.00 37 6 -0.07 0.18 0.07 0.01 -0.05 -0.04 0.01 -0.04 -0.01 38 6 0.00 0.01 0.04 0.00 0.01 0.02 0.05 -0.02 -0.12 39 8 -0.16 -0.05 0.04 0.00 0.01 -0.01 -0.05 0.00 -0.05 40 1 -0.15 0.40 0.20 0.04 -0.16 -0.11 0.03 -0.06 -0.02 41 6 0.00 0.01 -0.06 0.00 -0.01 0.03 0.00 0.00 0.00 42 6 0.05 -0.05 -0.08 -0.01 0.00 0.04 0.00 0.02 0.01 43 6 -0.01 -0.07 -0.07 0.01 0.01 0.03 0.00 0.02 0.00 44 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 45 1 0.08 -0.06 -0.09 -0.02 -0.01 0.04 -0.01 0.05 0.01 46 6 -0.04 -0.06 -0.02 0.03 0.02 0.01 0.00 0.02 0.00 47 1 -0.04 -0.10 -0.11 0.03 0.02 0.05 -0.01 0.03 0.00 48 6 -0.08 0.05 0.03 0.03 0.00 -0.01 0.02 -0.02 0.00 49 1 0.03 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.01 0.00 50 1 -0.06 -0.09 -0.01 0.04 0.03 0.00 -0.01 0.02 0.01 51 1 -0.14 0.14 0.10 0.04 -0.02 -0.04 0.04 -0.04 -0.01 52 1 0.06 -0.27 -0.13 -0.04 0.19 0.07 0.00 0.01 0.02 53 6 0.01 0.01 0.06 0.00 0.01 -0.03 0.00 0.00 0.00 54 6 0.05 0.01 0.05 -0.01 -0.04 -0.02 0.00 0.01 0.00 55 6 0.00 0.01 0.05 0.02 -0.03 -0.02 0.00 0.01 0.00 56 6 0.06 0.03 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 57 1 0.08 0.02 0.08 -0.02 -0.06 -0.03 0.00 0.02 0.00 58 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 59 1 -0.04 0.02 0.06 0.04 -0.05 -0.02 0.01 -0.01 0.00 60 6 0.04 0.00 -0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 61 1 0.08 0.05 -0.01 -0.03 -0.05 0.01 0.01 -0.02 0.00 62 1 -0.02 -0.03 -0.01 0.03 0.00 0.01 0.00 0.02 -0.01 63 1 0.05 0.00 -0.04 -0.03 0.09 0.00 0.01 -0.02 0.00 31 32 33 A A A Frequencies -- 351.2632 370.1687 375.6917 Red. masses -- 3.0120 3.7378 4.3313 Frc consts -- 0.2190 0.3018 0.3602 IR Inten -- 11.7532 14.6196 51.5424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.01 -0.04 0.06 -0.04 0.04 0.02 2 8 -0.01 0.07 0.01 0.01 -0.05 0.04 -0.05 -0.01 0.03 3 6 -0.02 -0.05 -0.01 0.00 0.06 0.04 -0.02 -0.04 0.01 4 8 0.02 -0.07 0.00 0.01 0.01 0.06 -0.02 0.00 0.00 5 6 -0.02 0.02 0.05 0.01 -0.03 0.03 -0.01 0.02 0.01 6 8 -0.01 0.02 0.04 0.07 0.02 0.17 -0.09 -0.02 -0.14 7 6 -0.05 0.01 0.02 0.01 -0.06 -0.06 0.00 0.04 0.08 8 8 -0.07 0.04 -0.01 -0.08 0.00 -0.13 0.05 0.01 0.12 9 6 -0.07 0.02 0.03 -0.02 0.01 0.01 0.05 -0.04 -0.01 10 8 -0.02 -0.05 -0.04 0.00 0.06 0.02 -0.01 -0.03 0.04 11 6 0.09 0.00 -0.01 0.01 -0.07 -0.09 0.04 -0.02 -0.06 12 6 -0.02 0.03 -0.05 0.02 0.09 -0.07 0.00 0.05 -0.01 13 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.02 0.00 0.02 14 6 -0.02 0.02 0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 15 6 0.07 0.02 -0.14 0.01 0.09 0.00 0.01 -0.08 -0.04 16 6 0.17 -0.02 0.02 0.03 -0.11 0.02 0.02 0.09 -0.01 17 1 0.00 0.05 0.01 -0.05 -0.10 0.01 -0.01 0.11 0.08 18 1 -0.10 0.04 -0.02 0.09 -0.07 0.11 -0.08 0.08 -0.07 19 1 -0.02 0.03 0.04 -0.02 -0.11 0.08 0.05 0.08 -0.02 20 1 -0.03 -0.02 0.01 0.08 -0.09 -0.11 -0.05 0.07 0.11 21 1 -0.05 0.00 0.15 -0.11 -0.04 0.08 0.12 0.03 -0.18 22 1 -0.13 0.12 0.00 -0.01 0.11 0.02 0.08 -0.22 0.01 23 1 0.11 0.07 -0.02 0.03 -0.22 -0.12 0.04 -0.05 -0.06 24 1 0.17 0.05 -0.01 -0.03 0.03 -0.20 0.08 0.07 -0.11 25 1 0.13 -0.11 0.00 0.00 -0.08 -0.13 0.06 -0.09 -0.10 26 1 -0.05 0.11 -0.03 -0.03 0.20 -0.04 -0.02 0.08 0.00 27 1 -0.02 0.01 -0.07 -0.01 0.18 -0.09 -0.02 0.11 -0.02 28 1 -0.05 0.00 -0.13 0.09 0.03 -0.23 0.05 0.03 -0.07 29 1 0.03 0.01 -0.24 -0.10 0.11 -0.12 0.09 -0.10 0.03 30 1 0.02 0.02 -0.26 0.08 0.14 0.07 -0.08 -0.12 -0.14 31 1 0.26 0.04 -0.11 0.03 0.22 0.00 0.06 -0.18 -0.03 32 1 0.20 -0.02 0.06 -0.04 -0.12 -0.11 0.09 0.10 0.13 33 1 0.26 -0.09 -0.17 0.06 -0.28 0.01 0.03 0.22 -0.06 34 1 0.27 0.00 0.19 0.11 -0.10 0.17 -0.01 0.09 -0.09 35 8 -0.01 -0.01 0.05 -0.10 0.07 -0.03 0.02 0.21 0.00 36 6 -0.03 0.11 0.02 0.04 -0.15 0.01 0.04 -0.19 0.04 37 6 0.03 -0.09 -0.05 0.03 -0.06 0.02 0.06 -0.16 0.00 38 6 -0.02 -0.03 0.05 -0.01 0.05 0.00 -0.02 -0.01 0.05 39 8 -0.07 -0.06 0.04 -0.01 0.02 -0.05 -0.01 -0.07 0.03 40 1 0.07 -0.21 -0.12 0.08 -0.05 0.05 0.14 -0.17 0.03 41 6 0.01 -0.02 0.02 0.01 -0.01 -0.04 0.03 -0.04 -0.06 42 6 -0.02 0.02 0.04 0.00 0.04 -0.02 -0.01 0.07 -0.02 43 6 0.01 0.03 0.03 -0.02 0.01 -0.03 -0.03 0.04 -0.04 44 6 0.00 0.01 0.01 0.01 0.01 0.00 0.02 0.03 0.01 45 1 -0.03 0.04 0.04 -0.01 0.09 -0.02 -0.02 0.17 -0.01 46 6 0.02 0.03 0.01 -0.04 0.01 0.00 -0.05 0.03 0.00 47 1 0.02 0.05 0.05 -0.05 0.01 -0.04 -0.07 0.06 -0.05 48 6 0.05 -0.02 -0.01 0.00 -0.04 0.00 0.04 -0.07 0.00 49 1 -0.02 0.01 -0.01 0.02 0.02 0.02 0.02 0.05 0.04 50 1 0.02 0.05 0.01 -0.07 0.02 0.01 -0.10 0.06 0.03 51 1 0.07 -0.07 -0.04 0.02 -0.07 0.01 0.08 -0.15 0.00 52 1 -0.04 0.20 0.08 0.04 -0.15 0.01 0.07 -0.20 0.04 53 6 0.00 0.01 -0.04 0.01 -0.04 0.02 0.01 -0.06 0.00 54 6 0.00 -0.05 -0.03 -0.01 0.05 0.00 -0.01 0.07 -0.02 55 6 0.03 -0.04 -0.02 -0.02 0.06 0.00 0.00 0.06 -0.02 56 6 -0.01 -0.02 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.01 57 1 -0.01 -0.09 -0.03 -0.01 0.09 0.00 -0.03 0.13 -0.04 58 6 0.02 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.05 -0.01 59 1 0.06 -0.06 -0.03 -0.03 0.11 -0.02 0.01 0.11 -0.04 60 6 -0.01 0.05 0.00 0.02 -0.07 0.01 0.03 -0.09 0.02 61 1 -0.03 -0.04 0.01 -0.01 0.09 -0.02 -0.02 0.07 -0.02 62 1 0.04 -0.02 0.02 -0.02 0.03 -0.02 -0.01 0.09 -0.02 63 1 -0.03 0.12 0.00 0.04 -0.17 0.03 0.06 -0.20 0.05 34 35 36 A A A Frequencies -- 379.9324 389.5946 396.6429 Red. masses -- 3.4863 4.7106 3.1981 Frc consts -- 0.2965 0.4213 0.2964 IR Inten -- 12.7432 23.6482 9.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.07 -0.03 0.04 -0.04 0.13 -0.04 -0.05 2 8 0.05 -0.02 0.07 -0.04 0.05 -0.04 0.07 -0.04 -0.10 3 6 0.01 0.02 0.03 -0.02 -0.06 -0.02 0.03 0.09 0.03 4 8 0.07 0.00 0.06 -0.03 -0.04 -0.04 0.00 0.07 0.01 5 6 -0.06 0.00 -0.04 -0.04 -0.02 -0.01 -0.03 -0.01 0.04 6 8 -0.05 -0.03 -0.05 -0.04 0.08 0.05 -0.05 -0.07 0.00 7 6 -0.08 0.02 0.04 0.01 0.06 0.03 -0.04 -0.03 0.06 8 8 -0.02 -0.01 0.07 -0.06 0.10 -0.02 -0.06 -0.05 0.04 9 6 -0.02 -0.06 0.01 0.07 0.00 0.01 -0.02 -0.05 -0.01 10 8 -0.07 -0.02 0.09 0.06 -0.05 -0.01 0.04 0.10 -0.04 11 6 -0.02 -0.09 -0.08 0.03 0.05 0.05 -0.05 0.06 0.06 12 6 -0.02 0.06 -0.11 0.00 -0.03 0.04 0.05 -0.08 0.06 13 6 0.07 -0.03 0.05 -0.04 0.02 -0.03 0.01 0.02 -0.05 14 6 -0.04 -0.02 0.01 -0.04 0.09 0.01 -0.05 -0.07 0.01 15 6 0.00 -0.01 -0.09 0.02 -0.05 -0.05 -0.01 0.03 -0.10 16 6 0.07 0.07 0.02 0.07 -0.07 0.02 0.10 0.06 0.03 17 1 -0.02 -0.06 0.04 0.05 0.11 0.01 0.10 -0.12 -0.13 18 1 0.04 -0.05 0.10 -0.11 0.08 -0.12 0.25 -0.09 0.04 19 1 -0.09 0.04 -0.08 -0.17 0.00 -0.05 0.02 0.01 0.05 20 1 -0.11 0.07 0.05 0.04 0.07 0.01 -0.03 -0.03 0.05 21 1 0.03 0.00 -0.14 0.13 0.04 -0.03 -0.03 -0.03 -0.14 22 1 0.04 -0.21 0.04 0.05 -0.06 0.00 -0.04 -0.19 -0.01 23 1 -0.01 -0.28 -0.10 0.04 0.19 0.06 -0.06 0.12 0.08 24 1 -0.09 -0.01 -0.19 0.11 0.02 0.11 -0.11 -0.07 0.14 25 1 -0.05 -0.02 -0.13 0.06 -0.03 0.08 -0.08 0.16 0.11 26 1 -0.12 0.27 -0.04 0.04 -0.13 0.01 0.14 -0.24 0.01 27 1 -0.03 0.07 -0.17 0.01 -0.05 0.06 0.07 -0.09 0.13 28 1 -0.03 -0.01 -0.32 0.00 0.00 0.14 0.05 -0.01 0.24 29 1 -0.01 -0.02 -0.16 0.11 -0.07 0.00 -0.12 0.04 -0.26 30 1 -0.03 -0.01 -0.16 -0.09 -0.10 -0.18 0.00 0.06 -0.14 31 1 0.12 0.01 -0.07 0.12 -0.14 -0.04 0.13 0.13 -0.08 32 1 0.15 0.09 0.18 0.05 -0.10 -0.10 0.19 0.09 0.24 33 1 0.12 0.18 -0.12 0.13 -0.23 -0.07 0.17 0.16 -0.15 34 1 0.08 0.09 -0.01 0.16 -0.08 0.24 0.14 0.10 0.02 35 8 0.04 -0.03 -0.05 -0.17 -0.04 -0.06 -0.09 -0.03 0.04 36 6 0.00 0.04 -0.02 0.02 -0.09 0.00 0.01 -0.04 0.00 37 6 -0.03 0.10 0.02 -0.02 0.05 0.04 0.01 -0.02 0.01 38 6 0.00 0.01 -0.07 -0.01 -0.08 -0.02 -0.03 0.06 0.04 39 8 0.13 0.11 -0.04 0.29 0.04 0.12 -0.02 0.03 -0.04 40 1 -0.07 0.13 0.02 -0.06 0.17 0.12 0.03 -0.03 0.00 41 6 -0.02 0.03 0.03 -0.01 0.03 -0.01 0.01 0.00 -0.01 42 6 0.01 -0.05 -0.01 0.02 -0.05 -0.04 0.00 0.01 0.00 43 6 0.01 -0.03 0.01 -0.02 -0.01 -0.02 0.00 0.00 -0.01 44 6 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.02 -0.12 -0.02 0.06 -0.11 -0.06 -0.01 0.03 0.00 46 6 0.02 -0.04 -0.01 0.00 -0.06 -0.02 -0.01 0.01 0.00 47 1 0.02 -0.05 0.00 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 48 6 -0.04 0.04 0.01 -0.04 0.02 0.01 0.00 -0.01 0.00 49 1 -0.01 -0.04 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 50 1 0.05 -0.07 -0.02 0.01 -0.11 -0.03 -0.02 0.02 0.01 51 1 -0.07 0.10 0.02 -0.07 0.07 0.04 0.00 -0.02 0.00 52 1 -0.03 0.03 -0.03 0.05 -0.23 -0.08 0.00 -0.02 0.01 53 6 0.00 0.01 0.02 0.01 -0.04 0.02 0.00 -0.02 0.00 54 6 0.01 -0.02 0.03 -0.01 0.06 0.00 -0.01 0.04 -0.01 55 6 -0.01 0.00 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 56 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 1 0.02 -0.04 0.04 -0.02 0.13 -0.01 -0.02 0.08 -0.02 58 6 -0.01 -0.03 0.01 -0.02 0.05 -0.01 -0.01 0.03 -0.01 59 1 -0.04 0.02 0.02 -0.02 0.02 0.01 0.00 -0.01 0.00 60 6 -0.01 0.01 -0.01 0.01 -0.05 0.01 0.00 -0.03 0.00 61 1 0.01 0.04 -0.01 0.01 0.01 0.00 0.00 -0.02 0.00 62 1 -0.01 -0.06 0.01 -0.04 0.10 -0.03 -0.02 0.07 -0.02 63 1 -0.01 0.04 -0.02 0.03 -0.12 0.02 0.01 -0.06 0.01 37 38 39 A A A Frequencies -- 413.1456 420.9121 428.7935 Red. masses -- 2.8630 2.9415 4.4227 Frc consts -- 0.2879 0.3070 0.4791 IR Inten -- 0.6532 6.4940 13.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.05 0.07 0.05 2 8 0.01 0.00 0.00 0.01 0.00 0.01 -0.07 -0.12 0.08 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 4 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.08 -0.03 5 6 0.01 0.01 0.00 0.01 0.01 -0.01 -0.06 -0.08 0.03 6 8 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.06 -0.04 0.08 7 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.09 -0.02 0.06 8 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.02 9 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.17 -0.04 0.04 10 8 -0.01 0.00 0.00 -0.03 0.00 0.00 0.24 0.04 -0.08 11 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.06 0.05 -0.09 12 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.08 0.06 0.08 13 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.08 0.06 14 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.06 -0.01 0.00 15 6 0.00 0.01 0.01 0.01 0.00 0.01 -0.05 -0.02 -0.05 16 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.05 -0.02 0.01 17 1 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 -0.02 0.26 0.23 18 1 0.02 -0.02 0.02 0.00 -0.03 0.04 -0.12 0.19 -0.19 19 1 0.02 0.02 0.00 0.01 0.01 -0.01 -0.13 -0.10 0.02 20 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.16 0.07 0.00 21 1 -0.02 0.00 0.00 -0.03 0.00 0.01 0.17 -0.03 -0.01 22 1 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.09 -0.11 0.02 23 1 -0.01 -0.01 0.00 0.00 -0.05 -0.02 -0.03 -0.19 -0.13 24 1 -0.01 0.00 0.00 -0.01 0.00 -0.04 -0.15 0.17 -0.25 25 1 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.08 0.10 -0.15 26 1 0.00 0.01 0.00 -0.02 0.09 -0.02 -0.12 0.08 0.10 27 1 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.06 -0.03 0.03 28 1 0.00 0.00 -0.01 -0.02 0.00 -0.09 -0.16 0.07 0.11 29 1 -0.02 0.01 0.00 0.00 0.01 0.01 -0.05 -0.03 -0.09 30 1 0.02 0.02 0.02 0.01 0.01 0.02 -0.08 -0.03 -0.07 31 1 -0.01 0.02 0.00 -0.01 0.00 0.01 0.01 0.01 -0.04 32 1 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.11 -0.03 0.05 33 1 -0.01 0.02 0.01 -0.02 0.00 0.02 0.11 -0.03 -0.12 34 1 -0.01 0.01 -0.03 -0.02 0.00 -0.02 0.09 -0.02 0.12 35 8 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 -0.06 36 6 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.03 -0.03 37 6 0.01 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.03 -0.02 38 6 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.05 -0.07 39 8 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 -0.08 -0.01 -0.03 40 1 0.02 -0.03 0.00 0.00 0.03 0.02 -0.04 0.04 -0.03 41 6 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 42 6 0.09 -0.15 -0.05 0.00 0.01 0.00 0.00 -0.01 0.02 43 6 -0.10 0.19 0.05 0.01 -0.02 -0.01 0.00 0.01 0.02 44 6 -0.09 0.18 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.00 45 1 0.22 -0.39 -0.12 -0.01 0.02 0.00 0.00 -0.03 0.02 46 6 0.09 -0.16 -0.05 0.00 0.01 0.00 0.02 0.00 0.00 47 1 -0.22 0.40 0.12 0.03 -0.05 -0.02 0.00 0.03 0.04 48 6 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 49 1 -0.19 0.37 0.12 0.03 -0.05 -0.01 -0.03 0.02 0.00 50 1 0.19 -0.36 -0.11 -0.01 0.01 0.01 0.03 0.00 -0.01 51 1 0.04 -0.06 -0.02 -0.02 0.03 0.01 0.01 0.01 -0.01 52 1 0.00 0.02 0.03 -0.02 0.00 0.00 -0.01 0.03 -0.05 53 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.01 0.04 0.00 54 6 0.00 0.02 -0.01 -0.04 0.19 -0.05 0.00 0.01 0.01 55 6 0.01 -0.01 0.00 0.06 -0.22 0.04 0.00 -0.04 0.02 56 6 0.00 -0.01 0.00 0.04 -0.18 0.04 0.02 -0.04 0.01 57 1 -0.01 0.04 -0.02 -0.11 0.45 -0.12 0.01 0.00 0.02 58 6 0.00 0.02 0.00 -0.03 0.19 -0.04 -0.01 0.00 0.00 59 1 0.01 -0.02 0.00 0.11 -0.40 0.09 0.00 -0.08 0.03 60 6 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.03 -0.01 61 1 0.00 -0.02 0.01 0.08 -0.38 0.09 0.04 -0.08 0.02 62 1 0.00 0.04 -0.01 -0.08 0.44 -0.09 -0.01 -0.01 0.00 63 1 0.01 -0.01 0.01 0.00 0.03 0.00 -0.02 0.08 -0.03 40 41 42 A A A Frequencies -- 451.1783 474.7687 478.9839 Red. masses -- 3.5956 3.3170 3.2429 Frc consts -- 0.4312 0.4405 0.4384 IR Inten -- 18.7580 3.7280 10.5727 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.02 -0.03 0.00 0.01 0.01 0.02 -0.01 2 8 0.08 -0.11 0.06 -0.04 -0.03 0.02 0.02 0.03 -0.01 3 6 0.02 0.01 -0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 4 8 0.08 0.14 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.01 5 6 0.02 0.00 0.01 0.06 0.08 -0.04 -0.06 -0.07 0.02 6 8 -0.03 0.05 -0.04 0.14 -0.02 0.00 -0.11 0.01 0.02 7 6 -0.02 0.00 -0.01 -0.05 0.08 0.06 0.05 -0.07 -0.05 8 8 0.03 0.06 0.02 -0.13 -0.03 0.00 0.11 0.00 -0.01 9 6 -0.11 0.05 -0.04 0.02 0.00 -0.01 0.02 -0.01 0.03 10 8 -0.06 0.00 -0.09 0.02 -0.05 -0.03 0.02 0.03 0.03 11 6 -0.10 0.04 -0.06 0.00 0.03 -0.03 0.00 -0.02 0.02 12 6 -0.04 -0.02 0.01 -0.03 0.02 0.04 0.02 -0.02 -0.02 13 6 0.14 0.07 0.04 -0.02 0.03 0.01 0.01 -0.02 -0.01 14 6 0.00 0.07 0.00 0.03 -0.12 -0.01 -0.03 0.08 0.00 15 6 0.02 -0.03 0.00 -0.01 0.07 0.01 -0.01 -0.05 -0.01 16 6 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.01 -0.03 0.01 17 1 -0.08 -0.09 0.00 -0.02 0.04 0.05 0.02 0.03 0.00 18 1 0.08 -0.08 0.05 -0.07 0.02 -0.04 0.00 0.02 -0.01 19 1 0.00 0.00 0.00 0.05 0.17 -0.11 -0.06 -0.15 0.08 20 1 -0.07 -0.08 0.03 -0.01 0.06 0.03 0.03 -0.02 -0.04 21 1 -0.15 0.00 0.12 0.16 0.08 -0.14 -0.08 -0.08 0.11 22 1 -0.18 0.19 -0.07 0.00 -0.18 -0.01 0.04 0.12 0.03 23 1 -0.17 -0.28 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 24 1 -0.30 0.01 -0.14 0.01 0.09 -0.08 0.00 -0.06 0.05 25 1 -0.21 0.33 -0.16 0.01 0.00 -0.05 0.00 -0.01 0.04 26 1 -0.15 0.03 0.08 -0.04 0.00 0.04 0.01 -0.01 -0.02 27 1 -0.01 -0.23 -0.13 -0.02 -0.01 0.03 0.01 0.00 -0.02 28 1 -0.21 0.00 0.06 -0.06 0.04 0.08 0.03 -0.02 -0.04 29 1 0.12 -0.05 0.08 -0.23 0.13 -0.10 0.16 -0.10 0.07 30 1 -0.06 -0.08 -0.06 0.19 0.20 0.15 -0.15 -0.15 -0.11 31 1 0.02 -0.12 0.00 -0.05 0.22 0.01 0.03 -0.15 -0.01 32 1 -0.01 -0.04 -0.09 -0.04 0.11 0.15 0.04 -0.08 -0.11 33 1 -0.01 -0.07 0.02 -0.04 0.14 0.01 0.03 -0.10 -0.02 34 1 0.00 -0.04 0.07 -0.02 0.11 -0.22 0.02 -0.08 0.17 35 8 -0.04 -0.04 0.02 0.01 -0.05 -0.02 0.05 -0.04 0.02 36 6 -0.02 0.01 0.05 -0.05 0.04 0.15 -0.04 0.05 0.17 37 6 -0.01 -0.04 0.03 -0.01 -0.03 0.11 0.00 -0.02 0.12 38 6 0.03 -0.05 0.04 0.04 -0.02 -0.02 -0.04 0.02 -0.02 39 8 0.03 -0.10 0.14 0.02 -0.02 0.05 -0.06 0.06 -0.07 40 1 0.00 0.00 0.06 0.13 -0.14 0.10 0.19 -0.21 0.08 41 6 0.01 -0.02 -0.03 -0.04 0.09 -0.03 -0.04 0.12 -0.02 42 6 0.00 0.02 -0.01 0.02 0.02 -0.05 0.02 0.02 -0.06 43 6 0.00 0.01 -0.03 0.00 0.00 -0.06 -0.01 0.00 -0.06 44 6 0.01 0.01 0.01 0.04 -0.03 0.00 0.04 -0.03 -0.01 45 1 0.01 0.06 -0.01 0.09 -0.02 -0.08 0.11 -0.07 -0.10 46 6 -0.01 0.01 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 47 1 -0.01 0.01 -0.03 0.01 -0.08 -0.11 0.00 -0.08 -0.11 48 6 0.02 -0.01 0.00 -0.03 0.04 0.03 -0.04 0.04 0.04 49 1 0.01 0.02 0.02 0.11 -0.10 0.00 0.13 -0.12 -0.01 50 1 -0.04 0.02 0.01 -0.01 -0.12 -0.02 0.01 -0.16 -0.03 51 1 0.02 -0.03 0.01 -0.05 0.06 0.06 -0.06 0.07 0.07 52 1 0.04 -0.06 0.03 -0.03 0.19 0.27 -0.07 0.35 0.36 53 6 0.00 0.00 -0.03 0.01 -0.06 -0.04 0.02 -0.08 -0.04 54 6 0.00 -0.02 -0.03 0.00 -0.02 -0.06 0.00 -0.01 -0.07 55 6 0.01 0.02 -0.02 0.02 0.02 -0.05 0.02 0.02 -0.06 56 6 -0.01 0.01 -0.01 -0.02 0.03 -0.01 -0.03 0.04 -0.01 57 1 0.00 -0.05 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 -0.10 58 6 0.02 -0.01 0.01 0.02 0.02 0.01 0.02 0.04 0.00 59 1 0.03 0.04 -0.04 0.06 0.07 -0.09 0.06 0.07 -0.10 60 6 0.00 0.01 0.01 0.02 -0.03 0.03 0.02 -0.05 0.04 61 1 -0.04 0.02 0.00 -0.08 0.07 0.00 -0.09 0.09 -0.01 62 1 0.03 -0.03 0.02 0.05 0.06 0.02 0.04 0.10 0.01 63 1 0.00 0.01 0.02 0.03 -0.07 0.06 0.03 -0.10 0.07 43 44 45 A A A Frequencies -- 504.8188 513.7005 521.9202 Red. masses -- 3.5077 3.5549 3.5849 Frc consts -- 0.5267 0.5527 0.5754 IR Inten -- 3.2136 30.0108 23.3990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.00 0.09 -0.02 0.01 -0.05 0.02 -0.01 2 8 -0.01 0.11 0.04 0.00 -0.06 -0.05 0.00 0.03 0.03 3 6 -0.02 0.06 -0.04 0.02 -0.01 0.05 -0.01 -0.01 -0.03 4 8 -0.02 0.07 -0.07 0.00 -0.07 0.09 0.01 0.03 -0.05 5 6 0.01 -0.02 0.02 -0.04 -0.01 -0.06 -0.02 0.00 0.00 6 8 0.02 -0.02 0.06 -0.02 0.01 -0.02 -0.09 -0.05 -0.15 7 6 0.05 0.03 0.05 -0.05 -0.01 -0.05 0.02 -0.01 -0.05 8 8 0.00 -0.02 0.02 0.01 0.00 -0.01 -0.12 0.00 -0.12 9 6 0.07 0.03 -0.01 -0.04 -0.01 0.00 0.06 0.00 0.01 10 8 0.02 0.10 0.04 -0.01 -0.03 -0.01 0.04 0.01 0.02 11 6 -0.03 -0.11 0.08 0.03 0.05 -0.04 -0.02 -0.01 0.02 12 6 0.06 -0.06 -0.13 -0.03 0.06 0.09 0.01 -0.03 -0.04 13 6 0.06 -0.09 -0.02 -0.08 0.04 0.01 0.05 -0.01 -0.01 14 6 -0.03 -0.03 -0.03 0.00 0.02 0.02 0.06 -0.03 0.14 15 6 -0.06 0.00 -0.01 0.03 0.00 0.00 0.19 0.04 0.03 16 6 0.02 0.00 -0.04 -0.01 0.00 0.03 -0.09 -0.01 0.21 17 1 -0.14 -0.02 -0.04 0.13 -0.01 0.01 -0.04 0.05 0.02 18 1 -0.12 -0.01 0.08 0.15 -0.01 -0.02 -0.10 0.03 -0.04 19 1 -0.03 -0.01 -0.01 -0.06 -0.04 -0.05 0.06 0.01 0.02 20 1 0.08 0.05 0.03 -0.08 0.03 -0.04 0.13 0.00 -0.12 21 1 0.07 0.07 -0.21 -0.05 -0.03 0.10 0.07 0.01 -0.04 22 1 0.13 -0.16 0.02 -0.06 0.09 -0.01 0.10 -0.03 0.02 23 1 -0.10 -0.04 0.13 0.10 0.07 -0.09 -0.05 -0.03 0.04 24 1 -0.07 -0.27 0.20 0.10 0.18 -0.12 -0.06 -0.07 0.05 25 1 -0.08 0.04 0.10 0.09 -0.12 -0.02 -0.05 0.08 0.00 26 1 -0.01 0.06 -0.08 0.05 -0.03 0.03 -0.03 0.01 -0.01 27 1 0.03 -0.02 -0.18 -0.03 0.10 0.18 0.02 -0.07 -0.09 28 1 0.10 -0.12 -0.28 0.00 0.09 0.17 -0.02 -0.04 -0.07 29 1 -0.09 0.01 -0.01 0.05 -0.01 -0.01 0.09 0.03 -0.16 30 1 -0.02 0.02 0.04 -0.01 -0.02 -0.04 0.16 0.07 -0.12 31 1 -0.12 0.02 -0.02 0.07 -0.01 0.01 0.50 0.12 0.08 32 1 0.05 0.01 0.03 -0.02 -0.01 0.00 -0.18 0.00 0.13 33 1 0.06 0.02 -0.11 -0.02 -0.02 0.06 -0.19 0.00 0.45 34 1 0.05 0.02 -0.02 -0.02 -0.01 0.04 -0.17 -0.02 0.06 35 8 0.00 -0.04 -0.03 0.05 -0.01 -0.03 0.02 -0.01 0.04 36 6 0.01 -0.01 0.08 0.06 -0.02 0.10 0.01 0.00 0.01 37 6 -0.02 -0.01 0.10 0.00 0.02 0.16 0.01 0.01 0.01 38 6 0.00 -0.01 -0.02 0.00 0.01 -0.04 -0.04 0.01 0.02 39 8 0.00 -0.04 0.06 0.04 0.05 -0.01 0.01 0.02 -0.01 40 1 -0.03 0.11 0.19 0.00 0.14 0.25 0.01 0.01 0.01 41 6 0.05 -0.08 -0.06 0.08 -0.09 -0.07 0.01 -0.01 -0.01 42 6 0.01 0.02 -0.03 0.01 0.02 -0.06 0.00 0.00 -0.01 43 6 0.00 0.01 -0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 44 6 -0.01 0.04 0.02 -0.02 0.05 0.01 -0.01 0.01 0.00 45 1 -0.01 0.13 -0.02 -0.02 0.15 -0.04 -0.01 0.01 0.00 46 6 -0.04 0.03 0.01 -0.06 0.03 0.02 -0.01 0.00 0.00 47 1 -0.06 0.07 -0.03 -0.10 0.09 -0.05 -0.01 0.01 0.00 48 6 0.02 -0.06 0.00 0.01 -0.09 -0.01 0.00 -0.01 0.00 49 1 -0.04 0.14 0.06 -0.05 0.19 0.08 -0.01 0.03 0.01 50 1 -0.11 0.10 0.04 -0.14 0.13 0.06 -0.01 0.02 0.01 51 1 0.04 -0.10 0.00 0.03 -0.14 -0.01 0.00 -0.02 -0.01 52 1 0.14 -0.09 0.08 0.20 -0.05 0.16 0.01 0.02 0.02 53 6 -0.01 0.10 -0.05 0.00 0.15 -0.06 0.01 0.00 0.00 54 6 -0.01 0.00 -0.03 -0.02 0.01 -0.03 0.00 0.00 0.00 55 6 0.01 -0.02 -0.04 0.00 -0.02 -0.06 0.00 0.00 -0.01 56 6 -0.01 -0.05 0.02 -0.02 -0.08 0.04 0.00 0.00 0.00 57 1 -0.01 -0.11 -0.03 -0.03 -0.15 -0.03 -0.01 0.00 0.00 58 6 0.01 -0.04 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 59 1 0.04 -0.11 -0.01 0.02 -0.16 -0.02 0.00 -0.01 0.00 60 6 -0.03 0.07 0.00 -0.07 0.08 -0.01 -0.01 0.00 0.00 61 1 0.00 -0.17 0.05 0.02 -0.25 0.08 0.00 -0.01 0.00 62 1 0.06 -0.14 0.05 0.08 -0.19 0.07 0.00 0.00 0.00 63 1 -0.04 0.11 0.00 -0.09 0.14 -0.01 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 537.4059 545.0806 566.7956 Red. masses -- 4.4755 4.0607 6.2879 Frc consts -- 0.7616 0.7108 1.1902 IR Inten -- 65.8276 94.9756 5.6570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.04 -0.01 -0.01 0.09 0.01 0.04 2 8 -0.01 -0.01 0.03 0.00 -0.01 0.02 0.01 0.04 -0.03 3 6 -0.01 -0.06 -0.04 -0.01 -0.04 -0.03 0.03 0.07 0.05 4 8 0.04 -0.01 -0.07 0.02 0.01 -0.05 -0.07 0.06 0.07 5 6 0.02 0.03 0.05 0.04 0.03 0.07 0.00 -0.05 -0.08 6 8 0.04 0.00 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.02 7 6 0.01 0.00 0.02 0.02 -0.02 0.03 -0.01 0.01 0.01 8 8 0.02 0.00 0.02 0.01 0.01 0.01 -0.04 0.01 0.00 9 6 0.02 -0.03 0.03 0.00 -0.03 0.02 -0.04 0.04 -0.05 10 8 0.00 -0.09 0.02 -0.01 -0.05 0.00 0.01 0.11 -0.05 11 6 -0.01 0.05 -0.02 -0.01 0.03 -0.01 0.00 -0.10 0.04 12 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.02 13 6 0.06 0.03 0.00 0.05 0.02 0.00 -0.09 -0.06 0.01 14 6 0.01 -0.01 -0.03 0.01 0.00 -0.02 -0.02 0.01 0.03 15 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 6 0.02 0.00 -0.06 0.01 0.00 -0.03 -0.02 0.00 0.05 17 1 -0.05 0.06 0.04 -0.04 0.02 0.01 0.07 -0.07 -0.04 18 1 -0.14 0.03 -0.08 -0.09 0.01 -0.04 0.18 -0.04 0.13 19 1 0.09 0.03 0.07 0.11 0.04 0.08 -0.14 -0.03 -0.13 20 1 0.01 -0.02 0.02 0.03 -0.07 0.03 -0.02 0.02 0.01 21 1 0.06 -0.02 0.06 0.01 -0.03 0.04 -0.06 0.04 -0.08 22 1 0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.06 0.01 -0.05 23 1 -0.04 -0.02 0.00 -0.04 -0.02 0.00 0.04 -0.02 0.02 24 1 -0.05 0.03 -0.02 -0.04 0.00 -0.01 0.05 -0.09 0.05 25 1 -0.04 0.13 -0.06 -0.04 0.10 -0.04 0.04 -0.20 0.09 26 1 -0.07 -0.02 0.03 -0.04 0.00 0.01 0.08 0.04 -0.03 27 1 0.01 -0.14 -0.10 0.01 -0.10 -0.07 -0.03 0.21 0.13 28 1 -0.10 -0.01 0.03 -0.06 -0.01 0.00 0.15 -0.01 -0.08 29 1 -0.02 0.01 0.04 0.00 0.00 0.03 -0.01 -0.01 -0.04 30 1 0.01 0.01 0.06 0.01 0.00 0.03 -0.03 0.00 -0.06 31 1 -0.10 -0.01 -0.01 -0.05 -0.01 0.00 0.07 0.01 0.00 32 1 0.02 0.01 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.05 33 1 0.02 0.01 -0.07 0.01 0.00 -0.03 -0.01 0.00 0.05 34 1 0.02 0.01 -0.06 0.01 0.01 -0.04 -0.02 0.00 0.06 35 8 -0.05 -0.04 0.09 -0.07 0.04 0.06 0.08 0.03 -0.13 36 6 0.09 0.12 0.02 0.17 -0.08 -0.01 0.13 0.13 0.00 37 6 0.08 0.14 0.03 0.14 -0.07 0.01 0.19 0.06 -0.05 38 6 -0.03 0.04 0.05 -0.02 0.02 0.06 0.09 -0.12 -0.08 39 8 -0.01 0.11 -0.07 0.00 0.02 -0.07 -0.04 -0.18 0.16 40 1 0.04 0.15 0.02 0.22 -0.18 -0.04 0.15 0.04 -0.09 41 6 0.16 -0.11 -0.02 -0.02 0.17 0.05 0.09 0.09 0.06 42 6 0.00 -0.01 -0.05 -0.02 0.04 -0.04 -0.02 0.02 -0.05 43 6 -0.01 -0.05 0.05 -0.03 0.01 0.03 -0.02 -0.03 0.10 44 6 -0.07 0.07 -0.04 0.01 -0.06 -0.06 -0.03 -0.01 -0.09 45 1 -0.15 0.08 0.01 0.04 -0.16 -0.08 -0.09 -0.10 -0.03 46 6 -0.07 0.04 0.06 0.01 -0.10 0.01 -0.03 -0.06 0.05 47 1 -0.13 0.06 0.04 0.00 -0.14 -0.06 -0.08 -0.09 0.02 48 6 -0.05 -0.14 -0.06 -0.13 0.06 0.01 -0.15 -0.04 -0.04 49 1 -0.12 0.26 0.06 0.16 -0.24 -0.08 0.07 -0.05 -0.05 50 1 -0.10 0.25 0.09 0.15 -0.26 -0.06 0.11 -0.04 0.00 51 1 -0.03 -0.19 -0.08 -0.14 0.08 0.02 -0.15 -0.03 -0.04 52 1 -0.03 0.25 0.06 0.21 -0.01 0.06 0.08 0.09 -0.05 53 6 0.11 -0.12 0.03 0.05 0.18 -0.01 0.14 -0.06 0.03 54 6 -0.02 -0.01 0.04 -0.03 0.04 0.06 -0.02 -0.01 0.08 55 6 0.01 -0.03 -0.05 -0.02 0.00 -0.04 0.01 -0.03 -0.07 56 6 -0.05 0.06 0.03 -0.02 -0.07 0.06 -0.06 0.05 0.05 57 1 -0.11 0.11 -0.03 -0.05 -0.14 0.05 -0.13 0.04 -0.01 58 6 -0.03 0.06 -0.06 -0.02 -0.08 -0.04 -0.03 0.02 -0.09 59 1 -0.08 0.07 -0.05 -0.06 -0.18 0.04 -0.11 0.04 -0.05 60 6 -0.07 -0.12 0.01 -0.13 0.07 -0.04 -0.12 -0.10 0.00 61 1 -0.04 0.23 -0.04 0.11 -0.27 0.08 0.00 0.18 -0.02 62 1 -0.02 0.24 -0.06 0.06 -0.25 0.04 0.02 0.17 -0.06 63 1 -0.06 -0.16 0.03 -0.14 0.09 -0.06 -0.12 -0.11 0.01 49 50 51 A A A Frequencies -- 612.5334 630.6256 634.9344 Red. masses -- 5.2810 5.3501 6.4230 Frc consts -- 1.1674 1.2536 1.5256 IR Inten -- 41.5443 13.6848 0.2954 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.06 -0.10 0.00 -0.02 0.00 0.00 0.00 2 8 0.01 0.07 0.02 -0.08 -0.06 -0.01 0.00 0.00 0.00 3 6 0.06 -0.02 0.03 -0.01 0.11 -0.03 0.00 0.00 0.00 4 8 -0.13 0.19 -0.06 0.12 -0.18 0.06 0.00 -0.01 0.00 5 6 0.08 0.02 0.04 0.13 -0.06 0.10 0.01 0.00 0.00 6 8 0.03 0.06 -0.09 -0.01 0.03 -0.08 0.00 0.00 -0.01 7 6 -0.02 -0.12 0.12 0.12 -0.11 0.22 0.00 -0.01 0.01 8 8 -0.07 0.09 0.00 -0.08 0.09 -0.02 -0.01 0.01 0.00 9 6 -0.10 -0.23 0.10 -0.08 -0.10 0.09 0.00 -0.01 0.01 10 8 0.08 -0.13 -0.11 -0.05 0.15 0.07 0.00 0.00 0.00 11 6 -0.01 -0.16 0.06 0.01 0.12 -0.05 0.00 0.00 0.00 12 6 -0.01 0.04 0.02 0.01 -0.03 -0.02 0.00 0.00 0.00 13 6 -0.08 -0.06 0.04 0.01 0.03 -0.05 0.00 0.00 0.00 14 6 0.03 0.09 -0.02 0.02 0.09 -0.01 0.00 0.00 0.00 15 6 0.06 0.02 0.03 0.06 0.02 0.03 0.00 0.00 0.00 16 6 0.00 0.01 -0.07 0.00 0.01 -0.05 0.00 0.00 0.00 17 1 0.15 0.03 0.07 -0.24 -0.11 -0.09 -0.01 0.00 0.00 18 1 0.03 0.03 0.05 0.04 -0.07 0.10 0.00 0.00 0.00 19 1 0.10 0.11 -0.02 0.08 0.07 0.00 0.01 0.00 0.00 20 1 0.00 -0.23 0.13 0.22 -0.28 0.17 0.01 -0.01 0.01 21 1 -0.10 -0.27 0.26 -0.22 -0.12 -0.17 -0.01 -0.01 0.00 22 1 -0.28 -0.13 0.04 -0.05 -0.32 0.11 -0.01 -0.02 0.01 23 1 -0.02 -0.14 0.07 0.03 0.18 -0.06 0.00 0.01 0.00 24 1 -0.01 -0.17 0.07 0.04 0.14 -0.04 0.00 0.00 0.00 25 1 0.00 -0.18 0.08 0.03 0.08 -0.03 0.00 0.00 0.00 26 1 0.02 0.11 0.01 0.02 -0.11 -0.03 0.00 -0.01 0.00 27 1 -0.05 0.22 0.09 0.03 -0.13 -0.05 0.00 0.00 0.00 28 1 0.12 -0.02 -0.14 -0.07 0.01 0.10 0.00 0.00 0.01 29 1 0.14 0.01 0.12 0.13 0.00 0.09 0.01 0.00 0.01 30 1 0.04 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 31 1 0.01 -0.04 0.02 0.05 -0.04 0.03 0.00 0.00 0.00 32 1 -0.03 0.00 -0.16 -0.02 -0.01 -0.14 0.00 0.00 -0.01 33 1 -0.03 -0.02 -0.01 -0.03 -0.03 0.02 0.00 0.00 0.00 34 1 -0.02 -0.01 -0.07 -0.02 -0.02 -0.02 0.00 0.00 -0.01 35 8 -0.04 -0.01 -0.03 -0.01 -0.02 -0.12 0.00 0.00 0.00 36 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.02 0.01 37 6 -0.04 0.01 0.03 -0.01 0.02 0.01 -0.02 -0.01 0.02 38 6 0.08 -0.01 -0.03 0.10 -0.05 -0.08 0.00 0.00 0.00 39 8 -0.02 0.07 -0.07 -0.05 -0.01 -0.01 0.00 0.00 0.00 40 1 -0.02 0.00 0.02 -0.01 0.04 0.02 -0.05 0.00 0.01 41 6 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.02 -0.04 0.10 42 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.16 0.02 0.21 43 6 0.01 0.00 -0.02 0.02 0.00 -0.01 -0.19 -0.14 0.10 44 6 -0.01 0.00 0.02 -0.02 -0.01 0.01 0.22 0.16 -0.13 45 1 0.01 0.02 -0.01 -0.01 0.01 -0.02 0.05 -0.04 0.25 46 6 0.00 0.02 0.00 0.01 0.00 0.02 -0.17 -0.02 -0.25 47 1 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.09 -0.12 0.20 48 6 0.02 -0.01 0.01 0.00 -0.01 0.01 0.02 0.05 -0.11 49 1 -0.03 0.03 0.02 -0.01 0.01 0.02 0.11 0.13 -0.23 50 1 -0.04 0.03 0.02 0.00 0.02 0.03 -0.08 0.05 -0.28 51 1 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.07 0.23 52 1 -0.03 0.07 0.05 -0.02 0.03 0.01 0.05 -0.02 0.03 53 6 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.07 54 6 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.14 0.01 -0.08 55 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.10 -0.05 -0.13 56 6 0.01 0.00 0.00 0.01 0.01 0.00 0.11 0.06 0.15 57 1 0.02 0.00 0.00 0.01 0.00 -0.01 0.07 -0.03 -0.14 58 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.15 -0.01 0.10 59 1 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.06 -0.15 60 6 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.01 0.07 61 1 0.00 -0.02 0.01 -0.01 0.02 0.01 0.04 0.04 0.18 62 1 -0.01 -0.02 0.01 -0.01 0.02 0.01 -0.07 0.01 0.16 63 1 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.14 52 53 54 A A A Frequencies -- 638.0768 651.6741 654.3865 Red. masses -- 6.3727 4.4345 5.5554 Frc consts -- 1.5287 1.1096 1.4016 IR Inten -- 0.3140 13.9907 1.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 8 -0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 3 6 0.00 0.01 0.00 0.04 0.00 -0.03 -0.01 0.00 0.00 4 8 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.01 5 6 0.00 -0.01 0.00 0.19 0.08 0.02 -0.03 -0.02 -0.01 6 8 0.00 0.00 -0.01 0.05 0.15 -0.07 -0.01 -0.03 0.01 7 6 0.00 -0.01 0.02 0.13 -0.06 -0.02 -0.02 0.01 0.01 8 8 -0.01 0.01 0.00 0.06 -0.09 0.01 -0.01 0.02 0.00 9 6 -0.01 -0.02 0.01 0.01 0.02 -0.05 0.00 0.01 0.01 10 8 0.00 0.01 0.00 -0.05 -0.06 0.00 0.00 0.02 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.03 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.11 -0.01 0.07 0.02 0.00 -0.01 15 6 0.01 0.00 0.01 -0.21 -0.03 -0.11 0.04 0.01 0.02 16 6 0.00 0.00 -0.01 -0.03 0.00 0.26 0.00 0.00 -0.04 17 1 -0.01 0.00 0.00 -0.05 -0.04 -0.03 0.00 0.00 0.00 18 1 0.00 0.00 0.01 -0.01 -0.03 0.05 0.01 0.00 -0.01 19 1 0.00 0.00 -0.01 0.18 0.03 0.05 -0.05 -0.01 -0.02 20 1 0.01 -0.01 0.01 0.13 -0.21 0.00 -0.02 0.04 0.00 21 1 -0.02 -0.02 0.00 -0.02 -0.01 0.03 0.00 0.01 -0.03 22 1 -0.01 -0.04 0.01 0.03 0.12 -0.05 0.00 -0.02 0.01 23 1 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.01 -0.07 0.01 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 -0.03 0.04 0.03 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 -0.03 0.04 0.03 0.00 0.01 0.00 28 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.01 0.01 29 1 0.02 0.00 0.02 -0.27 -0.04 -0.22 0.05 0.01 0.04 30 1 0.01 0.00 0.01 -0.27 -0.04 -0.24 0.05 0.01 0.04 31 1 0.00 0.00 0.01 -0.02 -0.01 -0.09 0.01 0.00 0.02 32 1 0.00 0.00 -0.03 0.02 0.01 0.37 0.00 0.00 -0.07 33 1 0.00 0.00 0.00 0.04 0.02 0.12 -0.01 0.00 -0.02 34 1 0.00 0.00 -0.02 0.03 0.01 0.36 -0.01 0.00 -0.06 35 8 0.00 -0.01 -0.01 -0.05 -0.02 -0.04 0.01 -0.01 0.01 36 6 -0.01 0.00 0.06 0.02 0.01 -0.01 0.15 0.07 -0.07 37 6 -0.02 -0.01 0.06 -0.04 0.00 0.02 -0.15 -0.09 0.05 38 6 0.00 0.00 -0.01 0.12 0.00 -0.02 -0.01 -0.03 -0.01 39 8 0.00 0.01 0.00 -0.02 0.03 -0.03 -0.01 0.02 0.02 40 1 0.01 -0.03 0.06 -0.05 0.00 0.01 -0.29 -0.06 -0.01 41 6 -0.01 -0.02 0.06 -0.03 -0.02 -0.01 -0.17 -0.07 -0.07 42 6 0.10 0.02 0.12 0.00 -0.01 0.01 -0.04 -0.03 0.07 43 6 -0.12 -0.09 0.06 0.00 0.00 -0.03 -0.01 0.06 -0.19 44 6 0.14 0.10 -0.08 0.00 0.00 0.02 -0.01 -0.06 0.13 45 1 0.04 -0.03 0.14 0.03 0.01 0.01 0.15 0.08 0.01 46 6 -0.12 -0.01 -0.15 -0.01 0.01 -0.02 0.00 0.03 -0.13 47 1 -0.06 -0.07 0.11 0.01 0.01 -0.01 0.09 0.08 -0.10 48 6 0.01 0.02 -0.07 0.03 0.01 0.01 0.17 0.09 0.07 49 1 0.08 0.09 -0.14 -0.02 0.00 0.00 -0.11 -0.11 0.02 50 1 -0.06 0.04 -0.17 -0.04 0.00 -0.01 -0.18 -0.11 -0.08 51 1 -0.01 -0.06 0.15 0.03 0.01 0.01 0.17 0.08 0.07 52 1 0.00 0.06 0.10 0.02 0.06 0.03 0.25 0.16 0.05 53 6 -0.02 0.03 0.11 0.02 0.00 0.01 0.19 0.03 0.04 54 6 -0.22 -0.01 0.14 0.00 0.00 0.03 0.02 0.00 0.19 55 6 0.17 0.08 0.18 0.01 -0.01 0.00 0.05 -0.06 -0.07 56 6 -0.18 -0.10 -0.22 0.00 0.00 0.01 -0.01 0.07 0.13 57 1 -0.12 0.03 0.22 -0.01 0.00 0.02 -0.10 0.02 0.09 58 6 0.25 0.01 -0.18 0.00 0.00 -0.02 0.00 0.01 -0.14 59 1 0.04 0.07 0.23 -0.02 0.00 0.01 -0.16 -0.01 -0.02 60 6 0.01 -0.01 -0.12 -0.02 -0.01 0.00 -0.17 -0.10 -0.02 61 1 -0.05 -0.09 -0.27 0.02 0.02 0.00 0.17 0.22 0.02 62 1 0.15 -0.04 -0.25 0.01 0.02 -0.01 0.09 0.20 -0.08 63 1 -0.04 0.06 0.23 -0.02 -0.01 0.00 -0.18 -0.08 -0.04 55 56 57 A A A Frequencies -- 672.2595 706.2674 718.7463 Red. masses -- 4.5135 1.8117 1.8476 Frc consts -- 1.2018 0.5324 0.5623 IR Inten -- 6.5585 80.5415 71.0759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.21 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.17 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.03 0.07 0.09 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.03 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.04 0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.08 -0.02 -0.07 0.01 0.01 0.00 0.00 0.00 0.00 8 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.08 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 0.07 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.12 -0.18 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 0.03 0.19 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.04 0.18 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 20 1 -0.12 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.10 0.18 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 -0.08 0.05 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 -0.05 0.36 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.03 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.19 -0.26 -0.25 0.01 -0.01 -0.01 0.00 0.02 0.00 27 1 0.13 -0.18 -0.18 0.00 0.00 0.00 0.00 0.01 0.01 28 1 0.14 -0.16 -0.15 0.01 0.00 0.00 0.00 0.00 -0.01 29 1 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 -0.01 -0.01 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 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 39 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.02 0.02 41 6 0.00 0.00 0.00 -0.05 0.09 0.03 0.00 0.01 0.00 42 6 0.00 0.00 0.00 0.03 -0.06 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.04 -0.08 -0.03 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.06 0.12 0.04 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.25 -0.46 -0.13 0.02 -0.03 -0.01 46 6 0.00 0.00 0.00 -0.07 0.12 0.04 0.00 0.01 0.01 47 1 0.00 0.00 0.00 0.24 -0.42 -0.13 0.02 -0.03 -0.01 48 6 0.00 0.00 0.00 0.04 -0.06 -0.02 0.00 0.00 0.00 49 1 0.00 -0.01 0.00 0.07 -0.14 -0.04 0.02 -0.02 -0.01 50 1 0.00 -0.01 0.00 0.05 -0.11 -0.03 0.02 -0.02 0.00 51 1 0.00 0.00 0.00 0.27 -0.49 -0.15 0.01 -0.04 -0.01 52 1 0.02 -0.02 -0.01 -0.01 0.04 0.01 0.04 -0.02 0.00 53 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.11 -0.02 54 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.07 0.01 55 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.09 0.03 56 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.04 0.13 -0.04 57 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.13 -0.51 0.11 58 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 0.14 -0.02 59 1 0.00 -0.02 0.00 -0.01 0.01 0.00 0.10 -0.45 0.13 60 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 -0.06 0.02 61 1 0.00 0.01 0.00 0.01 -0.02 0.01 0.02 -0.17 0.03 62 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 -0.14 0.03 63 1 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.14 -0.56 0.14 58 59 60 A A A Frequencies -- 733.0203 770.1320 784.9408 Red. masses -- 5.2094 1.7165 1.8998 Frc consts -- 1.6492 0.5998 0.6897 IR Inten -- 70.0844 19.3385 101.5259 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.10 -0.01 0.00 -0.01 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 -0.02 -0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.07 0.16 -0.01 0.00 -0.03 0.00 -0.01 0.00 6 8 -0.07 -0.14 0.02 0.01 0.02 0.00 0.00 0.00 0.00 7 6 0.15 0.08 0.11 -0.02 0.00 -0.01 0.00 0.00 0.00 8 8 -0.05 0.08 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.04 0.23 -0.19 -0.01 -0.02 0.02 0.00 0.00 0.00 10 8 -0.12 -0.10 -0.07 0.01 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.20 0.03 0.11 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.07 0.02 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.03 0.01 0.08 -0.02 -0.01 -0.04 0.00 -0.01 -0.01 20 1 0.15 -0.18 0.13 -0.02 0.03 -0.01 0.00 0.00 0.00 21 1 0.10 0.23 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 22 1 -0.03 0.35 -0.22 0.00 -0.05 0.02 0.00 0.00 0.00 23 1 0.00 0.10 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.11 -0.09 -0.11 -0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.10 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 35 8 -0.02 0.03 -0.04 0.00 0.01 0.02 0.00 -0.01 0.00 36 6 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.02 0.01 37 6 -0.02 0.04 0.03 0.00 0.03 -0.02 0.00 0.03 -0.01 38 6 0.05 -0.19 -0.04 0.00 -0.02 0.01 0.00 -0.01 0.00 39 8 -0.03 0.09 -0.10 0.00 -0.02 0.01 0.00 0.01 0.00 40 1 0.04 -0.07 -0.03 0.08 -0.13 -0.10 -0.06 0.12 0.03 41 6 -0.01 0.00 0.00 -0.05 0.08 0.02 0.07 -0.14 -0.04 42 6 0.01 -0.01 0.00 0.02 -0.06 0.00 -0.04 0.07 0.03 43 6 0.00 -0.01 -0.01 0.02 -0.05 -0.02 -0.04 0.06 0.01 44 6 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 45 1 -0.04 0.09 0.03 -0.05 0.08 0.04 0.04 -0.09 -0.01 46 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 47 1 -0.05 0.10 0.03 -0.04 0.09 0.02 0.03 -0.05 -0.02 48 6 0.01 -0.01 0.00 0.04 -0.05 -0.02 -0.04 0.09 0.03 49 1 -0.07 0.12 0.04 -0.18 0.28 0.09 0.18 -0.39 -0.12 50 1 -0.08 0.12 0.03 -0.17 0.29 0.08 0.19 -0.37 -0.12 51 1 -0.06 0.12 0.04 -0.11 0.24 0.07 0.18 -0.31 -0.10 52 1 -0.09 0.25 0.13 -0.13 0.13 0.04 -0.09 0.02 -0.02 53 6 -0.01 -0.02 0.00 0.03 -0.11 0.03 0.03 -0.12 0.03 54 6 -0.01 0.02 -0.01 -0.01 0.08 0.01 -0.01 0.06 0.00 55 6 -0.01 0.02 0.01 0.00 0.06 -0.03 0.00 0.05 -0.03 56 6 0.00 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 57 1 0.02 -0.01 0.01 0.02 -0.11 0.05 0.01 -0.05 0.02 58 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 59 1 0.02 -0.03 0.02 0.03 -0.11 0.02 0.02 -0.05 0.00 60 6 0.01 0.02 0.00 -0.04 0.08 -0.02 -0.02 0.07 -0.02 61 1 0.01 -0.09 0.01 0.14 -0.40 0.10 0.09 -0.33 0.08 62 1 0.00 -0.09 0.02 0.13 -0.41 0.10 0.10 -0.33 0.08 63 1 0.03 -0.04 0.01 0.06 -0.34 0.07 0.06 -0.29 0.07 61 62 63 A A A Frequencies -- 809.3343 818.4002 829.2038 Red. masses -- 5.4547 6.1333 6.9279 Frc consts -- 2.1051 2.4203 2.8065 IR Inten -- 138.0343 27.9470 3.3271 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.14 0.03 -0.02 0.04 -0.16 0.02 -0.18 2 8 -0.12 -0.01 0.05 0.04 0.00 0.02 -0.24 -0.01 -0.20 3 6 0.16 0.12 -0.08 -0.02 -0.05 0.00 0.00 0.07 0.03 4 8 0.06 -0.06 -0.17 -0.04 0.00 0.01 0.33 0.17 0.21 5 6 -0.01 0.09 0.19 -0.04 0.10 0.11 -0.03 0.03 0.02 6 8 -0.12 -0.11 0.02 -0.17 0.36 0.02 -0.04 0.05 0.01 7 6 -0.07 0.02 -0.07 0.06 -0.01 0.02 0.02 0.02 -0.01 8 8 0.02 0.00 0.02 0.00 -0.30 0.00 0.00 -0.03 0.00 9 6 0.05 0.03 -0.05 -0.02 0.05 -0.01 0.07 -0.03 0.02 10 8 -0.01 -0.10 0.05 -0.02 0.02 -0.01 0.00 -0.11 -0.05 11 6 -0.02 -0.04 0.00 0.00 0.03 -0.01 0.02 -0.21 0.06 12 6 -0.03 0.03 0.02 0.01 -0.02 -0.02 -0.04 0.08 0.06 13 6 -0.08 -0.01 -0.05 -0.01 0.00 0.00 0.03 0.04 -0.02 14 6 -0.02 -0.02 0.01 0.00 -0.12 0.00 0.00 -0.05 0.00 15 6 0.05 0.01 0.03 0.16 -0.01 0.10 0.02 -0.01 0.02 16 6 0.00 0.00 -0.06 0.02 -0.03 -0.15 0.00 -0.01 -0.03 17 1 -0.09 -0.12 -0.01 0.10 0.05 0.09 -0.18 -0.15 -0.35 18 1 0.28 -0.03 0.36 -0.04 0.03 -0.04 0.03 -0.08 -0.01 19 1 0.09 0.01 0.28 -0.22 -0.13 0.23 -0.06 -0.01 0.03 20 1 -0.09 -0.07 -0.05 0.14 -0.09 -0.03 0.04 0.07 -0.02 21 1 0.14 0.04 0.12 0.02 0.09 -0.16 0.11 -0.04 0.19 22 1 0.12 0.19 -0.03 -0.03 -0.12 -0.01 0.00 0.11 -0.02 23 1 0.02 0.08 -0.02 0.01 0.04 -0.02 -0.04 -0.21 0.11 24 1 0.06 -0.01 0.03 0.00 0.04 -0.01 -0.04 -0.34 0.15 25 1 0.02 -0.15 0.06 0.00 0.02 -0.01 -0.02 -0.09 0.08 26 1 -0.04 0.01 0.03 0.03 -0.02 -0.03 -0.01 0.02 0.04 27 1 -0.03 0.01 0.02 0.00 0.01 0.00 -0.03 0.07 0.11 28 1 -0.07 0.04 0.06 0.04 -0.03 -0.03 -0.06 0.12 0.16 29 1 0.08 0.00 0.02 -0.01 0.02 -0.05 -0.04 0.00 -0.03 30 1 0.03 -0.01 0.01 0.28 0.10 0.10 0.07 0.03 0.03 31 1 0.09 -0.01 0.04 0.32 0.11 0.13 0.06 0.03 0.02 32 1 0.02 -0.01 -0.07 0.00 0.03 0.00 0.00 0.01 0.04 33 1 0.02 -0.01 -0.10 0.03 0.06 -0.21 0.00 0.03 -0.04 34 1 0.01 -0.01 -0.04 0.04 0.05 -0.32 0.01 0.02 -0.09 35 8 -0.05 -0.07 -0.11 0.00 0.00 -0.05 -0.01 0.00 0.01 36 6 -0.05 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 38 6 0.10 0.24 -0.03 -0.01 -0.05 -0.03 0.00 -0.02 0.00 39 8 0.00 -0.05 0.05 0.01 0.01 0.00 0.00 0.00 0.00 40 1 -0.04 0.08 0.03 0.00 0.02 0.01 0.00 0.00 0.00 41 6 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 6 0.01 -0.01 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 1 -0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 47 1 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 48 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.03 0.06 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 50 1 -0.01 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 52 1 0.02 -0.24 -0.13 -0.01 0.03 0.01 0.00 0.00 0.01 53 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 58 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 60 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.06 -0.07 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 62 1 0.08 -0.07 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 63 1 -0.01 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 842.6114 854.1741 864.7754 Red. masses -- 4.5830 4.2911 1.2931 Frc consts -- 1.9172 1.8446 0.5697 IR Inten -- 61.6432 97.8007 4.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.05 -0.07 -0.03 -0.08 0.01 0.00 0.01 2 8 -0.06 0.00 0.01 0.11 0.00 0.01 -0.01 0.00 0.00 3 6 0.05 0.04 -0.01 -0.05 -0.01 -0.01 0.00 -0.01 0.00 4 8 0.05 -0.03 -0.10 -0.06 0.04 0.13 0.01 0.00 -0.01 5 6 0.01 -0.05 -0.05 -0.02 0.09 0.10 0.00 -0.01 -0.01 6 8 -0.02 0.00 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 7 6 -0.06 0.02 -0.03 0.06 -0.03 0.02 0.00 0.00 0.00 8 8 -0.01 -0.03 0.01 0.02 0.06 0.00 0.00 -0.01 0.00 9 6 -0.02 0.03 0.01 0.05 -0.06 -0.01 -0.01 0.01 0.00 10 8 0.01 0.03 0.02 -0.01 -0.06 -0.02 0.00 0.01 0.00 11 6 0.00 -0.03 0.01 0.00 0.06 -0.01 0.00 -0.01 0.00 12 6 -0.01 0.03 0.02 0.00 -0.04 -0.03 0.00 0.00 0.00 13 6 -0.02 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 15 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 17 1 -0.02 -0.05 -0.02 -0.10 0.05 0.00 0.03 0.00 0.01 18 1 0.13 -0.02 0.16 -0.17 0.02 -0.18 0.01 0.00 0.01 19 1 -0.07 -0.09 -0.04 0.13 0.12 0.12 -0.01 -0.01 -0.01 20 1 -0.08 0.09 -0.02 0.08 -0.12 0.01 0.00 0.01 0.00 21 1 0.05 0.08 -0.10 -0.05 -0.15 0.20 0.00 0.02 -0.03 22 1 0.02 -0.08 0.03 0.00 0.17 -0.04 0.00 -0.03 0.00 23 1 0.00 0.00 0.01 0.01 0.05 -0.02 0.00 -0.01 0.00 24 1 0.01 -0.04 0.02 0.00 0.08 -0.03 0.00 -0.01 0.00 25 1 0.00 -0.05 0.02 0.00 0.05 -0.01 0.00 0.00 0.00 26 1 -0.05 0.02 0.04 0.11 -0.04 -0.08 -0.01 0.01 0.01 27 1 0.00 -0.03 -0.02 -0.02 0.09 0.08 0.00 -0.01 -0.01 28 1 -0.07 0.03 0.05 0.14 -0.07 -0.09 -0.02 0.01 0.01 29 1 0.05 0.00 0.02 -0.09 0.00 -0.04 0.02 0.00 0.01 30 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.01 0.00 0.00 31 1 0.02 -0.01 0.01 -0.04 0.02 -0.01 0.01 0.00 0.00 32 1 0.01 -0.01 -0.05 -0.02 0.02 0.09 0.00 0.00 -0.02 33 1 0.01 -0.02 -0.03 -0.02 0.03 0.04 0.00 -0.01 -0.01 34 1 0.00 -0.01 0.04 0.00 0.02 -0.08 0.00 0.00 0.02 35 8 -0.02 0.02 0.07 0.03 -0.04 -0.13 0.00 0.00 0.01 36 6 0.21 0.03 -0.01 0.03 0.07 0.06 0.01 0.01 0.00 37 6 0.14 0.10 0.03 0.17 0.03 -0.03 0.00 -0.01 0.00 38 6 0.10 -0.09 0.03 -0.13 0.17 -0.05 0.01 -0.02 0.00 39 8 -0.01 0.00 -0.01 0.01 -0.04 0.05 0.00 0.01 -0.01 40 1 0.21 -0.01 -0.02 0.13 0.24 0.11 -0.02 0.02 0.01 41 6 0.02 -0.01 0.00 0.00 0.04 0.01 0.00 0.01 0.00 42 6 -0.06 -0.03 0.09 -0.03 -0.07 0.07 0.04 -0.08 -0.02 43 6 -0.02 0.00 -0.10 -0.03 0.01 -0.06 -0.03 0.06 0.02 44 6 -0.09 -0.07 0.10 -0.07 -0.08 0.08 0.02 -0.05 -0.01 45 1 0.05 -0.13 0.05 -0.06 0.03 0.10 -0.25 0.48 0.13 46 6 -0.05 0.00 -0.14 -0.06 0.02 -0.11 -0.03 0.06 0.01 47 1 -0.07 0.13 -0.04 0.05 -0.08 -0.07 0.23 -0.41 -0.13 48 6 0.07 0.03 0.02 0.06 0.02 0.00 -0.01 0.01 0.00 49 1 -0.17 -0.18 -0.04 -0.24 0.00 0.01 -0.20 0.35 0.11 50 1 -0.23 0.01 -0.07 -0.14 -0.09 -0.09 0.22 -0.42 -0.13 51 1 0.06 0.04 0.02 0.04 0.07 0.01 0.03 -0.06 -0.02 52 1 0.14 0.31 0.15 0.13 -0.29 -0.15 0.01 0.02 0.01 53 6 0.01 -0.01 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 54 6 -0.03 -0.03 -0.10 -0.01 -0.02 -0.05 0.00 0.00 0.00 55 6 -0.07 0.02 0.10 -0.02 0.02 0.01 0.00 0.00 0.01 56 6 -0.06 -0.06 -0.15 -0.03 -0.02 -0.05 0.00 0.00 -0.01 57 1 -0.01 0.07 -0.09 -0.03 0.06 -0.08 0.00 0.01 -0.01 58 6 -0.12 0.01 0.13 -0.03 0.01 0.03 -0.01 0.00 0.01 59 1 0.00 -0.05 0.11 0.00 -0.03 0.02 0.00 0.00 0.00 60 6 0.10 0.03 0.01 0.02 0.02 0.00 0.00 0.00 0.00 61 1 -0.24 -0.02 -0.09 -0.10 -0.02 -0.03 -0.01 -0.01 0.00 62 1 -0.27 -0.09 0.03 -0.04 -0.10 0.04 -0.01 -0.01 0.00 63 1 0.09 0.03 0.00 0.03 -0.04 0.04 0.01 -0.01 0.00 67 68 69 A A A Frequencies -- 876.6600 878.0451 883.7559 Red. masses -- 1.2891 2.6270 2.4565 Frc consts -- 0.5837 1.1933 1.1304 IR Inten -- 0.9520 17.7760 78.8157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.07 0.06 -0.04 0.05 0.03 0.03 2 8 0.02 0.00 0.01 0.15 -0.03 0.09 -0.05 0.00 -0.02 3 6 0.00 0.02 -0.01 -0.01 0.14 -0.04 -0.01 0.03 0.01 4 8 0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.05 -0.05 5 6 0.00 0.00 -0.01 -0.02 -0.03 -0.05 -0.05 -0.04 -0.03 6 8 0.00 0.00 0.00 -0.03 0.02 0.01 -0.03 0.09 0.00 7 6 0.00 0.01 0.00 0.02 0.03 0.00 0.05 -0.04 -0.02 8 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.17 0.04 9 6 0.01 0.00 0.01 0.06 -0.04 0.04 0.04 -0.06 -0.05 10 8 0.00 -0.01 0.00 -0.02 -0.08 -0.03 -0.01 0.03 0.02 11 6 -0.01 0.01 0.00 -0.04 0.04 -0.03 0.01 -0.01 0.01 12 6 -0.01 0.00 0.00 -0.05 -0.02 -0.03 0.03 0.01 0.02 13 6 -0.02 -0.01 0.00 -0.11 -0.04 -0.04 0.04 0.01 0.02 14 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.05 -0.14 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.07 -0.01 16 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.03 -0.07 0.00 17 1 -0.08 -0.02 -0.02 -0.51 -0.12 -0.14 0.07 -0.05 -0.05 18 1 0.01 -0.01 0.02 0.09 -0.06 0.18 0.16 -0.02 0.11 19 1 -0.01 -0.01 -0.01 -0.11 -0.08 -0.04 -0.13 -0.13 0.00 20 1 0.00 0.03 0.00 0.04 0.18 -0.02 -0.01 -0.03 0.03 21 1 0.02 0.00 0.01 0.11 -0.04 0.12 -0.20 -0.22 0.21 22 1 0.00 0.00 0.00 0.03 0.03 0.02 0.05 0.27 -0.06 23 1 0.00 0.03 -0.01 0.04 0.21 -0.07 -0.01 -0.08 0.02 24 1 0.01 0.02 0.00 0.06 0.11 -0.02 -0.02 0.00 -0.01 25 1 0.00 -0.01 0.01 0.03 -0.11 0.06 -0.01 0.05 -0.03 26 1 0.03 0.00 -0.02 0.19 -0.15 -0.17 -0.12 0.08 0.10 27 1 -0.01 0.04 0.04 -0.07 0.20 0.24 0.04 -0.12 -0.14 28 1 0.03 -0.01 -0.01 0.15 -0.01 0.01 -0.09 0.01 0.00 29 1 0.00 0.00 0.00 -0.06 0.00 -0.04 -0.30 0.01 -0.16 30 1 0.00 0.00 0.00 0.04 0.02 0.01 0.17 0.09 0.07 31 1 0.01 0.00 0.00 0.02 0.03 0.01 -0.03 0.10 -0.01 32 1 0.00 0.00 0.00 -0.01 0.02 0.06 -0.08 0.09 0.32 33 1 0.00 0.00 0.00 -0.01 0.03 0.01 -0.04 0.15 0.08 34 1 0.00 0.00 0.00 0.00 0.02 -0.09 0.02 0.09 -0.42 35 8 0.00 0.00 0.01 -0.01 0.01 0.05 0.01 0.01 0.02 36 6 0.00 0.00 -0.01 0.03 0.00 -0.03 0.00 0.00 0.00 37 6 -0.02 -0.01 0.00 -0.04 -0.01 0.02 -0.01 0.00 0.00 38 6 0.01 0.00 0.00 0.06 -0.02 0.02 -0.02 -0.02 0.01 39 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 1 -0.01 -0.03 -0.01 -0.04 -0.09 -0.05 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 43 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 44 6 0.01 0.01 -0.01 0.02 0.01 -0.02 0.00 0.00 0.00 45 1 0.00 0.01 -0.01 -0.01 0.06 -0.01 -0.01 0.02 0.00 46 6 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 48 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.02 0.01 0.00 0.03 0.05 0.01 0.00 0.02 0.01 50 1 0.02 0.00 0.01 0.05 -0.03 0.01 0.01 -0.01 0.00 51 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 1 0.01 0.01 0.01 0.02 0.13 0.05 0.00 0.02 0.01 53 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 54 6 0.02 -0.08 0.03 -0.01 0.03 -0.01 0.00 0.00 0.00 55 6 -0.01 0.05 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 56 6 0.02 -0.06 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 57 1 -0.12 0.51 -0.10 0.04 -0.15 0.04 -0.01 0.03 0.00 58 6 -0.01 0.07 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 59 1 0.10 -0.43 0.11 -0.04 0.13 -0.01 0.00 -0.02 0.01 60 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 1 -0.09 0.43 -0.10 0.02 -0.14 0.02 0.00 0.02 -0.01 62 1 0.12 -0.48 0.12 -0.07 0.14 -0.04 0.00 -0.03 0.01 63 1 0.01 -0.05 0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 70 71 72 A A A Frequencies -- 889.7865 896.5944 906.9283 Red. masses -- 3.6611 2.7634 3.5394 Frc consts -- 1.7078 1.3088 1.7153 IR Inten -- 2.9218 142.6737 66.9294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.00 -0.07 0.08 -0.10 -0.05 -0.11 2 8 -0.01 0.01 -0.01 0.04 0.00 0.05 0.02 0.01 0.02 3 6 0.01 -0.04 0.00 0.02 -0.10 -0.01 0.06 -0.02 0.00 4 8 -0.04 0.01 0.05 0.17 0.05 -0.07 -0.04 0.01 0.07 5 6 0.00 0.07 0.08 -0.01 0.02 0.04 0.06 -0.01 0.06 6 8 0.00 -0.03 -0.01 0.02 0.02 -0.01 -0.02 0.00 -0.02 7 6 -0.05 -0.03 -0.05 -0.02 -0.04 -0.01 -0.16 -0.08 -0.15 8 8 0.01 0.02 0.01 0.02 0.05 0.00 -0.05 0.04 0.10 9 6 0.00 -0.01 -0.03 -0.06 0.01 -0.03 0.03 0.02 -0.09 10 8 0.04 0.03 0.03 0.02 0.10 0.05 0.11 0.05 0.08 11 6 0.01 0.01 0.00 -0.04 -0.07 -0.01 0.00 0.04 -0.01 12 6 0.02 -0.01 0.00 -0.07 0.03 -0.03 -0.01 -0.03 0.01 13 6 0.03 0.00 0.02 -0.12 0.01 -0.09 0.01 -0.02 0.02 14 6 -0.01 -0.01 0.00 0.03 -0.03 0.00 -0.04 0.00 0.02 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.02 16 6 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.02 -0.01 -0.05 17 1 0.06 0.06 0.04 0.15 0.20 0.33 -0.13 0.05 -0.01 18 1 -0.14 0.02 -0.14 -0.28 0.09 -0.23 -0.27 0.00 -0.19 19 1 0.08 0.07 0.09 0.05 0.04 0.04 0.06 -0.13 0.14 20 1 -0.08 -0.13 -0.02 -0.03 -0.16 0.01 -0.33 -0.23 -0.02 21 1 -0.05 -0.05 0.05 -0.18 -0.04 -0.08 0.01 -0.02 0.11 22 1 0.03 0.09 -0.02 0.00 0.01 -0.01 0.15 0.27 -0.06 23 1 -0.01 -0.04 0.01 0.04 0.17 -0.04 0.00 0.04 -0.01 24 1 -0.02 0.01 -0.01 0.08 -0.09 0.08 -0.01 0.03 -0.01 25 1 -0.01 0.04 -0.02 0.04 -0.26 0.12 -0.01 0.07 -0.02 26 1 -0.02 0.03 0.02 0.20 -0.23 -0.20 0.02 0.05 0.00 27 1 0.01 -0.01 -0.05 -0.06 0.14 0.27 -0.03 0.09 0.04 28 1 0.00 -0.02 -0.03 0.03 0.11 0.20 0.09 -0.07 -0.11 29 1 0.01 0.00 0.00 -0.10 0.00 -0.04 0.04 0.01 0.02 30 1 0.00 0.00 0.00 0.04 0.02 0.03 0.03 0.01 0.01 31 1 -0.01 0.00 0.00 -0.08 0.02 -0.03 0.05 0.00 0.02 32 1 0.00 0.00 0.01 -0.03 0.02 0.08 0.03 0.02 0.09 33 1 0.00 0.01 -0.02 -0.03 0.04 0.09 0.04 0.05 -0.19 34 1 0.01 0.00 -0.01 -0.01 0.02 -0.11 0.05 0.04 -0.06 35 8 0.00 -0.02 -0.07 0.00 0.00 0.01 -0.03 0.00 -0.01 36 6 0.18 0.09 -0.12 0.00 0.00 0.00 -0.04 -0.07 0.01 37 6 -0.15 -0.11 0.08 0.00 0.01 0.00 0.00 0.08 -0.01 38 6 0.01 0.04 -0.02 -0.09 -0.02 0.00 0.18 -0.05 0.01 39 8 0.01 -0.02 0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 40 1 -0.37 -0.14 -0.05 0.02 -0.05 -0.03 0.18 -0.14 -0.08 41 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 42 6 0.03 0.05 -0.09 0.00 0.00 0.00 0.00 -0.02 0.02 43 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.08 0.06 -0.08 0.00 0.00 0.00 -0.02 -0.01 0.02 45 1 0.10 0.06 -0.12 0.00 0.01 0.00 -0.07 0.06 0.05 46 6 0.04 -0.01 0.08 0.00 0.00 0.00 -0.01 0.01 -0.01 47 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.03 0.04 0.01 48 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 49 1 0.18 0.10 0.03 0.00 0.00 0.00 -0.04 -0.03 -0.01 50 1 0.08 0.05 0.07 0.00 -0.01 0.00 0.02 -0.07 -0.03 51 1 -0.06 0.00 0.04 0.00 -0.01 0.00 0.06 -0.07 -0.04 52 1 0.31 0.26 0.07 -0.01 0.01 0.00 -0.18 0.16 0.09 53 6 0.07 -0.07 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 54 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 55 6 -0.04 0.00 0.10 0.00 0.00 0.00 0.01 0.01 -0.02 56 6 -0.04 -0.02 -0.09 0.00 0.00 0.00 0.02 0.01 0.03 57 1 -0.04 0.10 -0.05 0.00 0.01 0.00 0.04 -0.10 0.05 58 6 -0.10 0.00 0.10 0.00 0.00 0.00 0.03 -0.01 -0.03 59 1 -0.11 0.17 0.07 0.01 -0.01 0.00 0.05 -0.11 0.00 60 6 0.05 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.01 61 1 -0.08 -0.19 -0.03 0.00 0.02 0.00 0.03 0.08 0.01 62 1 -0.21 -0.13 0.03 0.00 -0.01 0.00 0.04 0.09 -0.03 63 1 0.11 -0.21 0.00 0.00 0.00 0.00 -0.05 0.15 -0.03 73 74 75 A A A Frequencies -- 927.9472 936.9255 938.2815 Red. masses -- 2.4111 1.5056 1.5348 Frc consts -- 1.2233 0.7787 0.7961 IR Inten -- 30.1046 12.6647 1.8714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.01 2 8 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 3 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 4 8 -0.02 0.00 0.02 0.04 0.01 -0.02 0.01 0.00 -0.01 5 6 -0.03 0.11 0.09 0.00 -0.03 -0.01 -0.03 0.03 0.00 6 8 -0.05 -0.04 0.02 0.00 0.01 0.00 0.01 0.00 0.00 7 6 -0.05 0.07 0.00 0.01 0.00 0.01 0.04 0.00 0.01 8 8 0.12 0.02 -0.10 -0.01 0.00 0.00 0.00 0.00 -0.01 9 6 -0.06 -0.03 0.08 -0.01 0.01 -0.01 0.02 -0.02 0.00 10 8 0.01 0.01 -0.02 0.00 0.01 0.01 -0.02 0.00 -0.01 11 6 0.01 0.02 -0.02 0.03 0.05 -0.09 0.01 0.01 -0.02 12 6 0.00 -0.02 0.03 -0.05 -0.03 0.11 -0.01 -0.01 0.03 13 6 0.01 -0.02 0.02 0.00 -0.09 0.00 0.00 -0.02 0.00 14 6 0.08 -0.05 0.02 0.00 0.00 0.00 -0.04 -0.01 -0.06 15 6 -0.08 -0.03 -0.02 -0.01 0.00 0.00 0.09 0.01 -0.03 16 6 0.07 0.00 0.01 0.01 0.00 0.00 -0.08 -0.01 0.05 17 1 0.01 -0.02 -0.03 0.05 0.02 0.02 0.03 -0.01 0.00 18 1 0.02 -0.01 0.01 0.00 0.00 -0.04 0.06 0.00 0.03 19 1 -0.05 0.15 0.07 0.00 -0.04 -0.01 0.00 0.08 -0.03 20 1 0.04 0.08 -0.07 0.00 -0.01 0.01 0.06 0.01 0.00 21 1 0.01 0.03 -0.10 -0.01 0.02 -0.03 -0.06 -0.07 0.05 22 1 -0.08 -0.23 0.08 0.00 -0.01 0.00 -0.01 0.04 -0.01 23 1 -0.03 0.04 0.01 -0.10 0.35 0.02 -0.02 0.08 0.01 24 1 -0.02 -0.04 0.02 -0.03 -0.29 0.17 -0.01 -0.07 0.04 25 1 -0.01 0.11 -0.01 -0.04 0.33 0.04 -0.01 0.08 0.01 26 1 -0.04 0.11 0.06 -0.09 0.35 0.16 -0.03 0.09 0.05 27 1 -0.03 0.06 -0.01 -0.15 0.34 0.12 -0.03 0.07 0.01 28 1 0.05 -0.07 -0.12 0.19 -0.19 -0.35 0.03 -0.04 -0.08 29 1 -0.18 -0.03 -0.16 -0.02 0.00 -0.02 0.15 0.05 0.23 30 1 -0.09 0.00 -0.11 -0.01 0.00 -0.02 0.20 0.01 0.25 31 1 0.03 0.02 -0.01 0.02 0.01 0.00 -0.29 -0.04 -0.08 32 1 -0.10 0.01 -0.19 -0.01 0.00 -0.01 0.11 -0.01 0.30 33 1 -0.10 -0.03 0.38 -0.01 0.00 0.03 0.09 0.02 -0.29 34 1 -0.10 -0.05 -0.19 -0.01 0.00 -0.03 0.09 0.04 0.26 35 8 -0.01 0.00 -0.04 0.00 0.00 0.02 0.01 -0.01 -0.01 36 6 0.01 -0.05 -0.03 0.00 0.02 0.01 0.02 -0.03 -0.03 37 6 -0.03 0.07 0.01 0.01 -0.03 -0.01 -0.03 0.05 0.02 38 6 0.03 -0.04 -0.01 -0.01 0.00 0.00 -0.06 0.02 0.00 39 8 0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.02 0.03 40 1 0.16 -0.27 -0.15 -0.08 0.14 0.08 0.14 -0.28 -0.15 41 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.01 43 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 1 -0.08 0.13 0.04 0.05 -0.09 -0.03 -0.08 0.18 0.04 46 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 1 -0.07 0.13 0.04 0.05 -0.09 -0.03 -0.10 0.18 0.06 48 6 -0.01 0.03 0.01 0.01 -0.02 0.00 -0.02 0.03 0.01 49 1 0.01 -0.04 -0.01 -0.01 0.03 0.01 0.03 -0.06 -0.02 50 1 0.04 -0.07 -0.02 -0.01 0.03 0.01 0.03 -0.05 -0.02 51 1 0.08 -0.15 -0.05 -0.05 0.09 0.03 0.10 -0.18 -0.06 52 1 -0.12 0.26 0.12 0.04 -0.09 -0.04 -0.05 0.15 0.06 53 6 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 54 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 55 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 56 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.03 -0.11 0.04 -0.01 0.02 -0.01 0.02 -0.08 0.03 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 59 1 0.05 -0.13 0.03 -0.02 0.04 -0.01 0.03 -0.09 0.03 60 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 61 1 0.01 0.06 -0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 62 1 -0.01 0.04 -0.02 0.00 0.01 0.00 -0.02 0.02 -0.01 63 1 -0.03 0.14 -0.05 0.01 -0.04 0.02 -0.02 0.09 -0.04 76 77 78 A A A Frequencies -- 945.4274 956.9220 971.2515 Red. masses -- 1.9104 1.5526 1.5354 Frc consts -- 1.0061 0.8376 0.8533 IR Inten -- 37.5804 3.7875 4.0073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.05 -0.06 -0.01 0.02 -0.01 0.02 -0.05 0.00 6 8 0.05 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 7 6 0.05 -0.04 0.02 0.03 -0.01 0.01 -0.02 0.00 0.00 8 8 -0.07 -0.03 0.06 -0.02 -0.02 0.01 0.00 0.01 0.00 9 6 0.05 0.01 -0.04 0.03 -0.02 -0.02 -0.02 0.03 0.01 10 8 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.06 0.06 -0.02 0.02 0.02 0.02 0.00 -0.01 15 6 -0.05 0.01 0.06 -0.01 0.01 0.02 0.00 0.00 -0.02 16 6 0.04 0.02 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.01 17 1 0.04 0.01 0.03 0.01 0.00 0.00 0.01 0.01 0.01 18 1 0.00 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.02 19 1 0.06 -0.03 -0.06 0.02 0.08 -0.04 0.01 -0.12 0.05 20 1 0.02 -0.02 0.05 0.03 0.00 0.01 -0.03 0.00 0.01 21 1 -0.03 -0.04 0.07 -0.05 -0.07 0.07 0.07 0.08 -0.06 22 1 0.03 0.14 -0.05 0.01 0.09 -0.03 0.00 -0.08 0.02 23 1 -0.01 0.05 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 24 1 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 25 1 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 26 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 27 1 -0.02 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 28 1 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 29 1 -0.05 -0.05 -0.18 0.01 -0.01 -0.04 -0.01 0.01 0.02 30 1 -0.21 -0.01 -0.26 -0.06 -0.01 -0.07 0.03 0.00 0.04 31 1 0.37 0.04 0.12 0.11 0.01 0.04 -0.08 -0.01 -0.03 32 1 -0.05 0.00 -0.26 0.00 -0.01 -0.06 -0.01 0.01 0.03 33 1 -0.03 -0.02 0.10 0.01 -0.01 -0.03 -0.01 0.01 0.05 34 1 -0.05 -0.03 -0.15 0.00 -0.01 0.01 0.00 0.00 -0.03 35 8 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 36 6 0.02 -0.01 -0.02 0.02 -0.03 -0.03 0.01 0.06 0.01 37 6 -0.02 0.03 0.02 -0.03 0.05 0.01 0.01 -0.07 -0.02 38 6 -0.07 0.09 0.00 -0.05 0.04 0.00 0.01 0.01 0.00 39 8 0.01 -0.02 0.02 0.01 -0.02 0.03 -0.01 0.01 -0.01 40 1 0.12 -0.28 -0.15 0.08 -0.18 -0.11 -0.20 0.28 0.14 41 6 -0.01 0.01 0.00 0.03 -0.06 -0.02 -0.03 0.03 0.01 42 6 0.03 -0.05 -0.02 -0.04 0.07 0.01 0.02 -0.02 -0.01 43 6 0.03 -0.05 -0.01 -0.04 0.06 0.02 0.01 -0.02 -0.01 44 6 -0.01 0.02 0.00 0.02 -0.02 -0.01 0.00 0.02 -0.01 45 1 -0.13 0.28 0.06 0.17 -0.34 -0.10 -0.05 0.14 0.03 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 47 1 -0.16 0.30 0.09 0.20 -0.36 -0.11 -0.05 0.11 0.04 48 6 -0.03 0.05 0.01 0.03 -0.05 -0.01 -0.02 0.01 0.00 49 1 0.06 -0.11 -0.03 -0.08 0.16 0.05 0.06 -0.07 -0.02 50 1 0.03 -0.04 -0.01 0.01 -0.02 0.00 -0.01 0.05 0.02 51 1 0.15 -0.27 -0.08 -0.16 0.31 0.10 0.04 -0.10 -0.03 52 1 0.02 0.02 0.00 -0.09 0.22 0.09 0.06 -0.09 -0.06 53 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.03 -0.07 0.02 54 6 0.00 0.01 0.00 -0.01 0.05 0.00 -0.03 0.08 -0.02 55 6 0.00 0.01 0.01 -0.01 0.05 -0.01 -0.02 0.07 -0.02 56 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.03 -0.01 57 1 0.00 -0.04 0.01 0.07 -0.27 0.07 0.11 -0.46 0.11 58 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 59 1 0.01 -0.03 0.02 0.08 -0.29 0.08 0.07 -0.45 0.12 60 6 0.00 -0.01 0.00 0.01 -0.05 0.01 0.03 -0.07 0.02 61 1 0.00 0.01 -0.01 -0.01 0.10 -0.02 -0.06 0.13 -0.04 62 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.06 0.02 63 1 -0.01 0.03 -0.02 -0.06 0.27 -0.08 -0.08 0.42 -0.08 79 80 81 A A A Frequencies -- 976.7290 994.5055 997.0386 Red. masses -- 2.1945 2.4466 2.1584 Frc consts -- 1.2335 1.4257 1.2642 IR Inten -- 10.8907 95.2519 70.0830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 -0.09 -0.06 0.05 0.02 -0.06 2 8 0.02 -0.01 0.00 -0.06 0.03 0.02 -0.03 0.01 -0.01 3 6 -0.01 0.00 0.03 0.09 -0.05 -0.05 -0.05 0.04 0.01 4 8 0.00 -0.02 -0.03 0.03 0.04 0.01 0.09 0.03 -0.05 5 6 -0.06 0.18 -0.01 0.01 0.00 -0.10 -0.03 0.02 0.05 6 8 0.02 -0.06 0.02 -0.05 -0.03 0.04 0.04 0.02 -0.02 7 6 0.04 -0.01 0.00 0.07 0.04 0.03 -0.03 -0.03 0.00 8 8 0.03 -0.02 -0.01 0.04 0.05 -0.04 -0.03 -0.04 0.02 9 6 0.04 -0.09 -0.05 -0.04 -0.02 0.03 0.02 0.01 -0.03 10 8 -0.01 0.05 0.01 -0.06 0.02 -0.02 0.03 0.00 0.02 11 6 0.00 -0.01 -0.01 -0.05 0.05 0.05 -0.08 0.07 0.06 12 6 0.00 0.01 0.01 0.02 -0.07 -0.01 0.05 -0.09 0.01 13 6 0.00 0.00 -0.02 -0.04 -0.01 0.07 -0.07 -0.04 0.11 14 6 -0.06 -0.01 0.03 -0.06 -0.05 0.02 0.03 0.03 -0.01 15 6 0.00 0.01 0.06 0.01 0.01 0.06 -0.01 -0.01 -0.03 16 6 -0.03 0.02 -0.04 -0.04 -0.03 -0.03 0.03 0.03 0.02 17 1 -0.05 -0.01 -0.02 0.15 0.09 0.10 0.02 -0.05 -0.12 18 1 0.02 -0.01 0.04 -0.22 0.02 -0.25 0.18 -0.02 0.01 19 1 -0.12 0.43 -0.21 -0.08 -0.04 -0.10 0.02 0.09 0.01 20 1 0.07 0.01 -0.03 0.12 0.25 -0.03 -0.06 -0.17 0.03 21 1 -0.25 -0.27 0.20 -0.13 -0.04 -0.08 0.02 -0.02 0.06 22 1 0.01 0.24 -0.07 -0.10 -0.09 0.00 0.07 0.10 -0.02 23 1 -0.01 0.05 0.00 0.10 -0.07 -0.06 0.13 -0.06 -0.10 24 1 0.01 -0.06 0.03 0.06 0.36 -0.16 0.09 0.50 -0.22 25 1 0.00 0.02 0.02 0.04 -0.26 -0.01 0.05 -0.35 0.00 26 1 -0.02 0.01 0.02 -0.01 0.07 0.02 -0.08 0.14 0.10 27 1 0.00 -0.01 0.00 -0.01 0.03 -0.05 0.00 0.00 -0.14 28 1 -0.03 0.02 0.03 0.11 -0.15 -0.22 0.10 -0.21 -0.32 29 1 0.03 -0.03 -0.07 0.02 -0.03 -0.06 -0.03 0.02 0.03 30 1 -0.09 -0.01 -0.11 -0.05 0.00 -0.07 0.04 0.01 0.05 31 1 0.26 0.02 0.09 0.24 0.02 0.09 -0.15 0.00 -0.05 32 1 0.05 -0.03 -0.07 0.04 0.01 0.20 -0.02 -0.01 -0.16 33 1 0.05 -0.04 -0.19 0.05 0.05 -0.25 -0.03 -0.04 0.16 34 1 0.02 -0.01 0.12 0.06 0.05 -0.02 -0.05 -0.04 0.04 35 8 -0.01 0.02 0.03 -0.02 -0.01 0.04 0.01 0.01 0.00 36 6 0.00 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 37 6 0.02 -0.05 -0.03 -0.01 0.00 0.01 0.00 -0.01 -0.01 38 6 0.03 -0.13 0.00 0.11 0.09 0.02 -0.09 -0.07 -0.01 39 8 0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 40 1 -0.17 0.34 0.18 0.04 -0.10 -0.05 -0.03 0.07 0.04 41 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.05 0.09 0.04 0.01 -0.01 -0.01 -0.01 0.01 0.01 46 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.03 0.06 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 48 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.03 -0.06 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 50 1 -0.03 0.05 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 51 1 0.03 -0.07 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 52 1 -0.01 0.01 0.02 0.06 -0.15 -0.08 -0.03 0.07 0.04 53 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 56 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 57 1 0.03 -0.08 0.03 -0.01 0.02 -0.01 -0.01 0.05 -0.01 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 59 1 0.00 -0.07 0.01 0.01 -0.03 0.01 -0.01 -0.01 0.01 60 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 61 1 -0.02 0.03 -0.01 0.00 -0.04 0.01 0.01 -0.03 0.01 62 1 0.02 -0.02 0.01 -0.01 0.04 -0.01 -0.01 0.05 -0.01 63 1 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 82 83 84 A A A Frequencies -- 1007.9513 1009.1618 1013.2053 Red. masses -- 1.3485 1.3832 1.3860 Frc consts -- 0.8072 0.8300 0.8383 IR Inten -- 15.8435 1.8713 4.6450 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 -0.02 -0.01 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 3 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 5 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.03 0.04 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.02 0.12 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 16 6 0.01 -0.10 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 17 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.04 0.02 0.03 18 1 0.06 -0.01 0.04 0.00 0.00 0.00 -0.05 0.01 -0.05 19 1 0.04 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 20 1 0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 21 1 0.04 0.04 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.02 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.08 0.45 -0.12 24 1 0.00 0.02 -0.01 0.01 0.01 0.00 0.17 -0.07 0.12 25 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.07 -0.32 0.22 26 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.22 0.14 0.20 27 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.09 -0.22 -0.28 28 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.18 0.02 -0.01 29 1 0.46 -0.03 0.19 0.02 0.00 0.01 0.02 0.00 0.02 30 1 -0.41 -0.19 -0.19 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 31 1 0.04 -0.21 -0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.01 32 1 -0.08 0.09 0.41 0.00 0.00 0.02 -0.01 0.00 0.00 33 1 -0.02 0.19 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 34 1 0.05 0.10 -0.42 0.00 0.01 -0.02 0.00 0.00 -0.02 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 38 6 -0.03 -0.02 0.00 0.00 -0.01 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 0.03 0.02 -0.03 0.06 0.04 0.01 -0.02 -0.01 41 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.04 -0.08 -0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.05 -0.08 -0.03 0.00 0.00 0.00 45 1 -0.01 0.02 0.01 0.16 -0.34 -0.10 -0.01 0.01 0.00 46 6 0.00 0.00 0.00 -0.04 0.07 0.03 0.00 0.00 0.00 47 1 0.01 -0.02 -0.01 -0.24 0.42 0.14 0.01 -0.02 -0.01 48 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 49 1 0.01 -0.02 -0.01 -0.25 0.48 0.14 0.01 -0.02 0.00 50 1 -0.01 0.02 0.01 0.21 -0.40 -0.12 -0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.05 -0.08 -0.02 0.00 0.01 0.00 52 1 -0.02 0.05 0.03 0.02 -0.03 -0.01 -0.01 0.01 0.01 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 0.04 -0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.03 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 57 1 0.00 0.01 0.00 0.01 -0.02 0.01 0.06 -0.21 0.03 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 59 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.26 -0.05 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.06 0.25 -0.05 62 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.05 -0.24 0.05 63 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 85 86 87 A A A Frequencies -- 1015.1329 1020.6247 1022.2007 Red. masses -- 1.4503 2.1000 5.8928 Frc consts -- 0.8805 1.2889 3.6278 IR Inten -- 9.7438 202.8547 0.9171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.03 -0.02 0.00 -0.01 0.00 2 8 0.02 -0.01 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.08 -0.03 -0.03 0.01 -0.01 -0.01 4 8 -0.01 0.01 0.02 -0.02 -0.01 0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.07 0.03 -0.03 0.00 -0.01 -0.01 6 8 -0.01 0.00 0.00 -0.05 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.00 0.06 0.01 0.00 0.00 8 8 -0.01 -0.01 0.00 -0.07 -0.08 0.02 -0.01 0.00 0.00 9 6 0.01 0.00 0.00 0.05 -0.03 -0.07 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.04 0.03 0.01 -0.01 0.00 0.00 11 6 -0.05 -0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 12 6 0.04 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 13 6 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.10 0.02 -0.04 0.01 0.00 0.00 15 6 0.00 0.01 -0.01 0.00 0.04 -0.09 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.08 0.01 0.05 0.00 0.00 0.00 17 1 -0.03 0.01 0.02 0.00 0.03 0.04 0.01 0.01 0.01 18 1 -0.04 0.00 -0.02 -0.13 0.00 -0.06 -0.02 0.00 -0.01 19 1 -0.01 -0.01 0.00 -0.24 0.09 -0.12 0.00 -0.02 0.01 20 1 0.00 0.02 0.00 -0.01 0.10 0.08 0.00 0.03 0.00 21 1 0.00 -0.01 0.01 -0.16 -0.17 0.16 -0.01 0.00 0.00 22 1 -0.01 0.01 -0.01 -0.04 0.24 -0.11 -0.01 0.00 0.00 23 1 0.04 0.28 -0.06 -0.01 -0.08 0.02 0.00 0.00 0.00 24 1 0.10 -0.08 0.09 -0.03 0.00 -0.01 0.00 -0.01 0.01 25 1 0.04 -0.18 0.14 -0.01 0.06 -0.04 0.00 0.00 0.00 26 1 -0.12 0.08 0.11 0.06 -0.04 -0.05 0.00 0.00 0.00 27 1 0.06 -0.14 -0.16 -0.02 0.05 0.07 0.00 0.00 0.00 28 1 -0.12 0.03 0.03 0.04 0.01 0.02 0.00 0.00 0.01 29 1 0.03 0.00 0.02 0.21 0.03 0.22 0.00 0.00 0.01 30 1 -0.01 -0.01 0.01 -0.05 -0.08 0.10 0.00 0.00 0.01 31 1 -0.04 -0.02 -0.02 -0.40 -0.13 -0.15 -0.02 0.00 -0.01 32 1 -0.01 0.00 -0.01 -0.10 0.02 -0.16 0.00 0.00 -0.01 33 1 -0.01 0.00 0.04 -0.09 -0.02 0.42 0.00 0.00 0.02 34 1 -0.01 0.00 -0.02 -0.09 -0.05 -0.12 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 38 6 0.01 0.01 0.00 0.09 0.03 0.01 0.00 0.02 0.00 39 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 40 1 -0.01 0.01 0.01 0.04 -0.10 -0.05 0.04 0.00 0.03 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.11 -0.04 0.37 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.19 -0.29 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.06 45 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.17 0.41 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.08 47 1 0.00 0.01 0.00 0.00 0.00 0.00 0.11 0.21 -0.35 48 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.30 -0.14 -0.08 49 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.03 0.05 -0.08 50 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.04 -0.10 0.07 51 1 0.00 0.00 0.00 -0.01 0.03 0.01 -0.33 -0.13 -0.08 52 1 0.01 -0.01 -0.01 0.06 -0.16 -0.08 0.00 0.06 0.04 53 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 54 6 -0.01 -0.06 0.05 0.00 0.01 0.00 0.02 -0.01 -0.02 55 6 -0.03 0.06 -0.06 0.00 0.00 0.00 0.01 0.01 0.03 56 6 -0.02 0.08 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 57 1 -0.10 0.35 -0.03 0.01 -0.04 0.01 0.01 0.02 -0.04 58 6 0.01 -0.07 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 59 1 0.09 -0.45 0.07 0.00 0.03 -0.01 0.01 -0.01 0.04 60 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 61 1 0.10 -0.42 0.09 -0.01 0.02 -0.01 0.01 -0.03 0.02 62 1 -0.07 0.36 -0.08 0.01 -0.03 0.01 -0.01 0.00 -0.01 63 1 0.03 0.08 -0.01 0.00 0.01 0.00 -0.03 0.01 -0.02 88 89 90 A A A Frequencies -- 1024.1875 1030.2899 1032.9201 Red. masses -- 4.2250 1.3252 1.3439 Frc consts -- 2.6112 0.8288 0.8448 IR Inten -- 1.0848 20.4234 5.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 0.01 -0.01 -0.01 -0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.01 18 1 0.01 0.00 0.00 -0.03 0.01 -0.03 0.02 0.00 0.01 19 1 0.01 -0.01 0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 20 1 0.00 0.00 0.00 0.01 0.05 0.00 -0.01 -0.03 0.00 21 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 22 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 25 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 26 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 27 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 28 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 29 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 1 0.01 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.01 37 6 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.01 38 6 -0.01 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 39 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 40 1 0.03 -0.05 -0.02 -0.09 0.20 0.09 0.06 -0.14 -0.07 41 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 43 6 0.02 0.02 -0.02 -0.01 0.02 0.01 0.00 0.02 0.00 44 6 0.00 0.00 0.00 0.03 -0.06 -0.02 0.01 -0.02 -0.01 45 1 0.00 -0.01 0.04 0.04 -0.10 -0.02 0.03 -0.06 -0.01 46 6 0.00 0.00 0.00 0.04 -0.07 -0.02 0.01 -0.03 -0.01 47 1 0.01 0.01 -0.03 0.09 -0.17 -0.05 0.05 -0.08 -0.03 48 6 -0.02 -0.01 -0.01 -0.04 0.09 0.03 -0.02 0.03 0.01 49 1 0.00 -0.01 -0.01 -0.19 0.34 0.10 -0.07 0.14 0.05 50 1 0.00 -0.01 0.00 -0.22 0.40 0.13 -0.10 0.16 0.05 51 1 -0.03 0.00 0.00 0.26 -0.47 -0.15 0.10 -0.19 -0.05 52 1 -0.02 0.00 -0.01 -0.11 0.27 0.14 0.06 -0.16 -0.08 53 6 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 54 6 -0.19 0.05 0.24 0.00 0.00 0.00 -0.02 -0.02 0.03 55 6 -0.09 -0.12 -0.27 0.00 0.01 0.01 0.00 -0.05 -0.03 56 6 0.00 -0.08 -0.03 0.01 -0.01 0.02 -0.02 0.06 -0.02 57 1 -0.09 -0.21 0.35 0.00 -0.01 0.00 -0.06 0.14 0.00 58 6 -0.02 0.00 0.04 0.01 -0.02 0.00 -0.02 0.08 -0.01 59 1 -0.08 0.11 -0.37 -0.01 -0.04 0.03 -0.05 0.25 -0.11 60 6 0.26 0.12 0.01 -0.01 0.02 -0.01 0.05 -0.08 0.02 61 1 -0.06 0.38 -0.13 -0.03 0.10 -0.01 0.10 -0.38 0.07 62 1 0.01 0.05 0.05 -0.03 0.11 -0.04 0.10 -0.45 0.12 63 1 0.36 -0.23 0.09 0.03 -0.15 0.03 -0.08 0.52 -0.12 91 92 93 A A A Frequencies -- 1037.1720 1060.0065 1061.7839 Red. masses -- 1.3181 2.1675 2.0635 Frc consts -- 0.8354 1.4349 1.3706 IR Inten -- 72.3409 1.4016 16.5441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 8 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 10 8 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.02 -0.07 0.04 -0.02 0.03 -0.03 -0.01 0.01 -0.01 20 1 0.02 0.10 -0.01 -0.01 -0.04 0.02 0.00 -0.02 0.01 21 1 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 28 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.02 -0.07 -0.03 0.01 0.02 -0.01 0.02 0.02 0.01 37 6 0.03 -0.03 -0.04 -0.01 -0.01 0.02 0.01 0.01 0.01 38 6 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.18 0.41 0.19 -0.01 -0.07 -0.03 0.04 -0.06 -0.03 41 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 42 6 0.00 -0.01 0.00 0.04 0.03 -0.03 -0.04 -0.03 0.02 43 6 0.00 -0.02 0.01 0.04 0.01 0.04 -0.03 0.00 -0.04 44 6 -0.02 0.02 0.01 -0.02 -0.05 0.12 0.02 0.05 -0.11 45 1 -0.04 0.08 0.02 0.26 0.14 -0.10 -0.22 -0.12 0.08 46 6 -0.01 0.02 0.01 -0.01 0.04 -0.13 0.00 -0.03 0.11 47 1 -0.05 0.09 0.05 0.22 0.06 0.20 -0.18 -0.05 -0.19 48 6 0.02 -0.02 -0.01 -0.11 -0.05 -0.03 0.09 0.04 0.03 49 1 0.06 -0.14 -0.04 0.19 0.02 0.35 -0.16 -0.01 -0.29 50 1 0.09 -0.13 -0.05 0.23 0.19 -0.22 -0.22 -0.17 0.19 51 1 -0.08 0.17 0.03 -0.12 -0.06 -0.03 0.10 0.04 0.04 52 1 -0.23 0.56 0.29 0.07 -0.05 -0.03 0.05 -0.08 -0.04 53 6 -0.03 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 54 6 -0.01 -0.02 0.02 -0.03 -0.01 -0.04 -0.03 -0.01 -0.05 55 6 -0.01 -0.03 0.00 -0.04 0.01 0.04 -0.04 0.00 0.04 56 6 0.00 0.03 0.02 0.00 0.03 0.12 -0.01 0.03 0.13 57 1 -0.05 0.11 -0.02 -0.21 -0.11 -0.17 -0.24 -0.12 -0.20 58 6 0.00 0.03 -0.03 0.03 -0.02 -0.11 0.03 -0.02 -0.12 59 1 -0.08 0.15 -0.04 -0.21 -0.05 0.13 -0.26 -0.04 0.14 60 6 0.03 -0.02 0.01 0.09 0.02 0.00 0.11 0.03 0.01 61 1 0.02 -0.15 0.07 -0.22 0.01 0.22 -0.28 0.00 0.25 62 1 0.03 -0.18 0.01 -0.18 -0.10 -0.27 -0.20 -0.12 -0.31 63 1 -0.01 0.19 -0.05 0.11 0.01 -0.03 0.12 0.02 -0.01 94 95 96 A A A Frequencies -- 1067.1462 1088.3304 1107.2988 Red. masses -- 3.2510 2.9144 5.8599 Frc consts -- 2.1813 2.0338 4.2332 IR Inten -- 100.3016 76.0276 138.2371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.07 0.04 -0.17 -0.08 0.26 0.02 -0.33 2 8 0.00 0.01 0.04 0.00 0.05 0.06 -0.15 0.02 0.34 3 6 0.02 0.06 0.07 -0.12 0.19 0.18 0.08 -0.09 -0.05 4 8 0.00 -0.01 -0.01 0.04 -0.03 -0.08 -0.03 0.02 0.08 5 6 0.01 0.01 -0.13 0.04 -0.01 0.03 -0.08 -0.01 0.05 6 8 -0.07 0.01 0.05 -0.01 0.00 0.00 0.07 0.00 -0.03 7 6 -0.04 -0.08 0.19 0.01 0.07 -0.02 0.03 -0.02 -0.04 8 8 0.07 0.01 -0.10 -0.01 -0.02 0.01 0.00 0.00 0.02 9 6 -0.10 0.09 -0.14 0.01 -0.06 -0.01 -0.01 0.03 0.03 10 8 0.12 -0.09 0.09 -0.02 -0.03 -0.03 -0.01 0.01 -0.01 11 6 0.02 0.00 0.00 0.05 0.00 0.00 0.03 -0.02 -0.06 12 6 0.01 0.02 0.00 0.04 0.04 0.00 0.01 0.04 -0.06 13 6 -0.02 -0.01 -0.01 -0.08 -0.03 -0.03 -0.06 0.02 -0.05 14 6 0.00 -0.06 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.01 15 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 16 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 17 1 -0.13 0.01 -0.03 0.15 0.25 0.33 -0.19 -0.14 -0.38 18 1 -0.03 0.00 -0.08 -0.04 0.05 -0.53 0.28 -0.12 0.02 19 1 -0.19 0.27 -0.37 0.06 -0.11 0.10 -0.02 0.01 0.05 20 1 -0.08 -0.57 0.25 0.03 0.27 -0.05 0.05 -0.05 -0.04 21 1 0.12 0.17 0.00 0.08 -0.06 0.17 -0.07 0.04 -0.15 22 1 -0.06 0.03 -0.11 0.01 0.06 -0.01 -0.02 -0.08 0.02 23 1 -0.03 -0.02 0.02 -0.08 -0.08 0.07 -0.08 0.14 0.03 24 1 -0.03 -0.04 0.01 -0.09 -0.09 0.00 -0.04 -0.27 0.12 25 1 -0.01 0.07 -0.03 -0.04 0.23 -0.07 -0.01 0.12 0.03 26 1 -0.03 -0.01 0.02 -0.11 -0.01 0.08 0.04 -0.17 -0.09 27 1 0.02 -0.06 -0.05 0.06 -0.14 -0.13 0.06 -0.14 -0.04 28 1 -0.06 0.03 0.04 -0.16 0.06 0.07 -0.11 0.12 0.17 29 1 0.01 -0.01 -0.01 0.05 0.00 0.03 -0.07 0.00 -0.03 30 1 0.01 0.00 0.01 -0.04 -0.02 -0.01 0.03 0.03 -0.01 31 1 0.01 -0.01 0.00 0.00 -0.03 0.00 0.02 0.04 0.01 32 1 0.01 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 0.02 0.08 33 1 0.01 -0.03 -0.01 0.00 -0.02 0.03 0.00 0.05 -0.03 34 1 -0.01 -0.02 0.04 -0.01 -0.01 0.02 0.02 0.03 -0.06 35 8 0.01 0.00 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 36 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 6 -0.02 0.09 0.00 0.04 0.00 0.00 -0.07 -0.05 0.00 39 8 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 40 1 -0.03 0.08 0.03 0.02 -0.05 -0.02 -0.03 0.02 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 48 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 51 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 52 1 -0.07 0.17 0.09 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 0.03 0.02 -0.01 0.00 -0.01 0.03 0.00 0.01 58 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 59 1 0.03 0.01 -0.02 0.01 -0.01 0.00 -0.03 -0.01 0.01 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 1 0.04 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 62 1 0.02 0.01 0.03 -0.01 0.00 -0.01 0.01 0.01 0.00 63 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.04 97 98 99 A A A Frequencies -- 1116.8558 1118.9194 1145.8083 Red. masses -- 1.5422 1.5637 2.3418 Frc consts -- 1.1334 1.1534 1.8114 IR Inten -- 23.2318 5.0926 54.8269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.09 -0.04 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.08 0.10 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.02 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 0.00 0.00 0.00 0.00 0.06 0.13 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.05 -0.12 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 17 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.16 -0.13 -0.23 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.04 0.24 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.19 -0.30 0.25 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.50 -0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.36 -0.18 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.02 -0.14 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.03 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.04 27 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.05 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.04 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.09 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 36 6 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 37 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.01 0.02 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.07 0.06 0.09 -0.05 0.02 0.00 0.00 0.00 0.00 41 6 0.00 0.01 -0.02 0.02 0.00 0.06 0.00 0.00 0.00 42 6 0.03 0.01 0.03 -0.08 -0.03 -0.06 0.00 0.00 0.00 43 6 -0.03 -0.02 0.01 0.09 0.05 -0.02 0.00 0.00 0.00 44 6 -0.02 -0.01 0.01 0.04 0.03 -0.03 0.00 0.00 0.00 45 1 0.13 0.06 0.00 -0.40 -0.20 0.03 0.00 0.00 0.00 46 6 0.01 0.00 0.03 -0.05 0.00 -0.07 0.00 0.00 0.00 47 1 -0.13 -0.05 -0.08 0.33 0.13 0.21 0.00 0.00 0.00 48 6 0.01 0.01 -0.03 0.00 -0.02 0.08 0.00 0.00 0.00 49 1 -0.09 -0.03 -0.05 0.19 0.06 0.08 0.01 0.00 0.01 50 1 0.08 0.04 0.01 -0.26 -0.14 -0.01 0.00 0.00 0.00 51 1 0.02 0.07 -0.19 -0.04 -0.18 0.52 0.00 0.00 0.00 52 1 0.09 -0.03 0.04 -0.10 0.01 -0.06 0.00 0.00 -0.01 53 6 0.00 -0.01 -0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 54 6 -0.10 -0.01 0.03 -0.04 -0.01 0.01 0.00 0.00 0.00 55 6 0.09 0.03 0.05 0.04 0.01 0.01 0.00 0.00 0.00 56 6 0.05 0.02 0.05 0.02 0.01 0.02 0.00 0.00 0.00 57 1 -0.37 -0.13 -0.17 -0.14 -0.04 -0.06 0.01 0.00 0.00 58 6 -0.06 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 59 1 0.45 0.06 -0.09 0.19 0.02 -0.05 0.00 0.00 0.00 60 6 0.01 -0.02 -0.08 0.00 -0.01 -0.03 0.00 0.00 0.00 61 1 0.29 0.06 -0.05 0.13 0.03 -0.02 0.00 0.00 0.00 62 1 -0.22 -0.05 -0.06 -0.06 -0.01 -0.01 0.00 0.00 0.00 63 1 0.07 -0.10 -0.51 0.02 -0.04 -0.20 0.00 0.00 0.01 100 101 102 A A A Frequencies -- 1151.0128 1152.6988 1182.7386 Red. masses -- 4.7022 2.9495 3.0459 Frc consts -- 3.6704 2.3090 2.5104 IR Inten -- 244.2156 61.0134 70.8093 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.04 -0.05 0.01 0.00 0.03 -0.04 0.02 2 8 -0.01 -0.01 0.04 0.04 0.00 -0.03 -0.05 0.02 0.01 3 6 -0.06 -0.05 0.03 0.04 0.00 0.10 -0.14 0.10 -0.11 4 8 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.01 0.02 5 6 0.28 0.15 -0.20 -0.09 0.08 -0.02 -0.02 0.02 0.01 6 8 -0.22 -0.03 0.15 0.00 -0.06 0.01 0.00 -0.02 0.00 7 6 0.04 -0.05 -0.10 0.17 -0.08 -0.13 0.09 0.03 -0.05 8 8 -0.07 0.05 0.10 -0.05 0.00 0.09 -0.03 0.00 0.04 9 6 0.02 0.00 0.08 -0.12 0.07 0.04 -0.13 -0.01 -0.07 10 8 -0.02 0.02 -0.05 0.04 -0.06 -0.01 0.12 -0.08 0.07 11 6 -0.01 -0.01 -0.01 0.03 0.01 0.02 -0.07 -0.02 -0.05 12 6 -0.01 0.00 -0.01 0.03 0.01 0.02 -0.08 -0.01 -0.06 13 6 0.01 0.01 0.01 -0.06 -0.02 -0.02 0.17 0.03 0.11 14 6 0.03 -0.12 0.01 -0.03 0.14 0.02 0.01 0.00 0.00 15 6 0.02 0.03 -0.04 0.02 -0.06 -0.03 0.00 0.00 0.00 16 6 0.04 0.06 -0.01 0.04 -0.06 -0.01 0.00 0.00 0.00 17 1 0.08 -0.06 -0.14 -0.16 -0.01 0.01 0.28 0.07 0.08 18 1 0.09 -0.03 0.09 -0.13 0.00 0.02 0.34 0.02 -0.19 19 1 0.51 0.03 -0.05 -0.15 0.21 -0.13 -0.08 0.02 -0.01 20 1 0.09 -0.24 -0.11 0.24 -0.09 -0.16 0.11 0.20 -0.08 21 1 -0.04 0.00 -0.11 -0.14 0.13 -0.35 -0.23 -0.06 -0.11 22 1 0.15 -0.10 0.12 0.06 -0.27 0.11 0.01 -0.09 0.00 23 1 0.01 0.06 -0.02 -0.02 -0.11 0.04 0.06 0.29 -0.10 24 1 0.03 -0.02 0.02 -0.07 0.03 -0.05 0.18 -0.04 0.11 25 1 0.01 -0.04 0.04 -0.02 0.08 -0.08 0.03 -0.15 0.19 26 1 0.04 -0.03 -0.04 -0.09 0.05 0.10 0.21 -0.14 -0.22 27 1 -0.01 0.02 0.04 0.03 -0.06 -0.11 -0.04 0.08 0.26 28 1 0.03 0.00 0.01 -0.08 -0.01 -0.04 0.19 0.05 0.13 29 1 0.15 0.01 0.12 -0.18 0.04 0.01 0.01 0.00 0.01 30 1 -0.02 -0.06 0.08 0.21 0.08 0.11 -0.01 0.00 0.00 31 1 -0.16 -0.11 -0.07 -0.13 0.13 -0.03 -0.01 0.00 0.00 32 1 0.01 -0.03 -0.29 -0.10 0.06 0.12 0.00 0.00 -0.01 33 1 -0.01 -0.13 0.15 -0.04 0.15 0.09 0.00 0.00 0.01 34 1 -0.08 -0.08 0.07 0.02 0.04 -0.29 -0.01 0.00 0.00 35 8 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 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 -0.09 -0.03 0.03 0.05 0.03 0.00 0.04 0.00 -0.02 39 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 40 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 -0.02 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 50 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 -0.01 0.00 0.01 0.01 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 0.00 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 -0.01 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 0.00 0.00 -0.02 103 104 105 A A A Frequencies -- 1186.0760 1186.3279 1199.8882 Red. masses -- 1.1350 1.1241 2.2437 Frc consts -- 0.9407 0.9321 1.9033 IR Inten -- 0.2796 0.5810 65.6196 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 0.02 -0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.03 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.18 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.09 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.04 -0.14 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.08 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.23 -0.12 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.19 0.09 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.04 0.17 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.09 -0.08 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.11 -0.04 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.03 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.07 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.08 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.11 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.02 -0.03 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.12 0.09 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.20 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.08 0.23 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.21 0.13 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.33 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 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 0.02 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 44 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.03 0.00 0.00 0.00 45 1 0.05 0.03 -0.02 0.11 0.06 -0.04 0.01 0.01 0.00 46 6 0.02 0.01 -0.01 0.04 0.03 -0.01 0.00 0.00 0.00 47 1 -0.07 -0.01 -0.07 -0.13 -0.03 -0.13 0.01 0.00 0.01 48 6 0.00 -0.01 0.03 -0.01 -0.02 0.06 0.00 0.00 0.00 49 1 -0.15 -0.04 -0.14 -0.30 -0.07 -0.27 -0.01 0.00 -0.01 50 1 0.17 0.11 -0.06 0.39 0.25 -0.13 -0.01 -0.01 0.00 51 1 -0.02 -0.10 0.26 -0.06 -0.21 0.56 0.00 0.00 0.00 52 1 0.04 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 53 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 55 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.04 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 57 1 0.16 0.06 0.13 -0.06 -0.02 -0.05 -0.01 0.00 -0.01 58 6 0.04 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 59 1 -0.10 -0.01 0.05 0.06 0.01 -0.03 -0.02 0.00 0.01 60 6 0.01 -0.01 -0.06 0.00 0.01 0.03 0.00 0.00 0.00 61 1 -0.40 -0.05 0.18 0.19 0.03 -0.08 0.01 0.00 0.00 62 1 0.33 0.13 0.24 -0.15 -0.06 -0.11 0.01 0.00 0.01 63 1 0.09 -0.12 -0.59 -0.04 0.05 0.27 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1209.2824 1212.7517 1215.9219 Red. masses -- 1.1218 1.1370 2.1541 Frc consts -- 0.9666 0.9852 1.8764 IR Inten -- 9.0190 8.1123 106.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 -0.06 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 0.00 0.00 0.02 -0.03 -0.03 0.18 4 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.03 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 -0.02 0.06 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 17 1 -0.01 0.00 0.01 0.04 -0.01 -0.03 0.51 -0.11 -0.35 18 1 0.01 0.00 -0.01 -0.04 -0.01 0.02 -0.36 -0.06 0.24 19 1 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.28 -0.10 0.03 20 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.04 -0.12 -0.01 21 1 0.00 0.00 0.00 0.01 0.01 0.00 0.07 0.07 -0.02 22 1 0.00 0.00 0.00 0.01 0.00 0.01 0.08 -0.03 0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.06 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.03 0.03 25 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.07 0.09 26 1 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.07 -0.10 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.15 28 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 0.04 0.09 29 1 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.01 30 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.09 -0.05 -0.03 31 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 -0.01 32 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.06 -0.03 -0.07 33 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.06 -0.07 34 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.10 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 36 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 37 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.06 0.02 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 40 1 0.07 0.02 0.05 0.09 0.01 0.03 0.01 -0.01 -0.01 41 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 42 6 0.01 0.01 0.00 0.03 0.02 -0.01 -0.01 0.00 0.00 43 6 0.02 0.00 0.02 0.03 0.01 0.03 -0.01 0.00 0.00 44 6 -0.01 0.00 -0.01 -0.02 0.00 -0.03 0.01 0.00 0.00 45 1 0.17 0.10 -0.05 0.39 0.23 -0.12 -0.06 -0.04 0.02 46 6 -0.01 -0.01 0.01 -0.03 -0.02 0.02 0.01 0.00 0.00 47 1 0.16 0.04 0.15 0.35 0.09 0.33 -0.04 -0.01 -0.04 48 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 49 1 -0.14 -0.03 -0.13 -0.32 -0.07 -0.30 0.06 0.01 0.05 50 1 -0.14 -0.09 0.05 -0.29 -0.19 0.10 0.06 0.04 -0.02 51 1 -0.01 -0.01 0.02 -0.02 -0.02 0.04 0.00 0.00 0.00 52 1 0.10 0.00 0.03 0.06 0.01 0.04 0.00 0.01 0.01 53 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 54 6 0.03 0.01 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.00 55 6 0.04 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 56 6 -0.03 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 57 1 0.37 0.15 0.29 -0.15 -0.06 -0.12 0.03 0.01 0.02 58 6 -0.03 -0.01 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 59 1 0.43 0.05 -0.18 -0.20 -0.02 0.08 0.04 0.00 -0.01 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.32 -0.04 0.15 0.18 0.02 -0.08 -0.06 -0.01 0.02 62 1 -0.34 -0.14 -0.26 0.17 0.07 0.12 -0.05 -0.02 -0.03 63 1 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1226.7026 1240.2736 1244.9520 Red. masses -- 2.9631 2.9131 1.7873 Frc consts -- 2.6271 2.6402 1.6321 IR Inten -- 4.2236 113.6208 154.6084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.04 0.03 0.01 2 8 0.00 0.00 0.00 0.01 -0.02 0.04 0.03 -0.05 0.03 3 6 0.00 0.00 0.00 -0.02 0.01 0.09 -0.12 0.05 -0.12 4 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.02 0.00 0.05 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 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 -0.01 -0.01 -0.02 10 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.02 11 6 0.00 0.01 0.00 -0.03 -0.06 0.04 0.04 -0.01 0.01 12 6 0.00 0.01 -0.01 -0.03 -0.13 0.07 0.04 -0.02 0.02 13 6 0.00 -0.03 0.01 0.06 0.32 -0.15 -0.10 0.06 -0.05 14 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.05 -0.01 -0.03 -0.18 0.05 0.09 0.58 -0.07 -0.21 18 1 -0.04 0.00 0.02 0.12 0.00 -0.07 -0.56 -0.02 0.30 19 1 0.00 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.10 -0.07 20 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.10 -0.01 21 1 0.00 0.00 0.00 0.06 0.03 0.03 -0.06 -0.04 0.00 22 1 0.01 0.00 0.00 -0.03 -0.02 -0.01 0.08 0.03 0.02 23 1 0.00 0.02 0.00 0.04 -0.24 -0.01 -0.06 -0.10 0.06 24 1 0.00 0.02 -0.01 0.03 -0.13 0.11 -0.09 -0.10 0.01 25 1 0.00 0.02 0.00 0.06 -0.33 0.07 -0.01 0.06 -0.03 26 1 -0.01 -0.01 0.00 0.16 0.29 -0.02 -0.04 0.04 0.06 27 1 0.00 0.00 0.02 -0.16 0.29 -0.10 0.01 -0.03 -0.16 28 1 -0.02 0.02 0.04 0.27 -0.28 -0.39 -0.05 -0.07 -0.13 29 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 30 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.01 0.01 31 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 32 1 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 33 1 0.00 0.00 0.01 0.01 0.00 -0.04 -0.01 0.01 0.03 34 1 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 36 6 0.03 0.06 -0.10 0.00 0.01 -0.01 0.00 0.00 0.00 37 6 -0.03 -0.08 0.10 0.00 0.00 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.01 -0.02 39 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 -0.30 -0.11 -0.04 0.04 -0.02 0.02 0.02 0.01 0.01 41 6 0.20 0.08 0.12 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.05 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.07 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.00 46 6 -0.04 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.29 -0.05 -0.31 -0.03 -0.01 -0.03 0.00 0.00 0.00 48 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.21 -0.08 -0.10 0.02 0.00 0.02 0.01 0.00 0.01 50 1 -0.31 -0.17 0.02 0.01 0.01 -0.01 0.01 0.01 0.00 51 1 0.02 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.19 0.05 -0.05 0.07 0.00 0.02 0.01 0.00 0.01 53 6 -0.19 -0.08 -0.07 -0.02 -0.01 -0.01 0.00 0.00 0.00 54 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 55 6 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.04 0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 57 1 0.20 0.07 0.19 0.05 0.02 0.05 0.01 0.00 0.01 58 6 0.07 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.03 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.37 0.07 -0.08 0.03 0.01 -0.01 0.00 0.00 0.00 62 1 0.17 0.05 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 63 1 -0.03 0.02 0.12 0.00 0.00 0.02 0.00 0.00 0.01 112 113 114 A A A Frequencies -- 1252.9134 1258.5850 1277.9797 Red. masses -- 2.9180 1.6085 2.7425 Frc consts -- 2.6989 1.5012 2.6390 IR Inten -- 210.0443 29.4223 210.9065 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 0.01 0.00 -0.01 3 6 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.04 -0.04 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 6 8 -0.07 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 7 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 0.05 8 8 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.03 0.01 -0.06 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 10 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 13 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.04 0.03 0.04 14 6 0.32 0.11 0.12 0.00 0.00 0.00 -0.10 -0.02 0.33 15 6 -0.06 -0.03 -0.02 0.00 0.00 0.00 0.04 0.01 -0.12 16 6 -0.13 -0.05 -0.05 0.00 0.00 0.00 0.02 0.00 -0.05 17 1 0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.06 0.00 0.01 18 1 -0.06 0.00 0.03 0.00 0.00 -0.01 0.15 0.00 -0.02 19 1 0.02 0.10 -0.06 0.01 0.00 0.01 0.10 -0.17 0.13 20 1 -0.09 0.03 0.07 0.00 0.00 0.00 0.05 0.22 -0.03 21 1 0.00 -0.02 0.03 0.00 0.00 0.00 -0.08 -0.03 -0.01 22 1 -0.06 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 -0.03 23 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.01 0.03 24 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.03 25 1 -0.01 0.02 -0.01 0.00 0.02 0.00 0.01 0.04 0.03 26 1 -0.02 -0.01 0.01 -0.01 -0.03 0.00 0.02 -0.05 -0.02 27 1 0.01 -0.01 0.00 0.01 -0.04 0.00 0.02 -0.05 -0.05 28 1 -0.03 0.01 0.02 -0.01 0.01 0.01 0.01 -0.02 -0.05 29 1 -0.27 0.00 -0.19 0.00 0.00 0.00 -0.07 0.13 0.27 30 1 -0.17 -0.05 -0.19 0.00 0.00 0.00 0.00 -0.16 0.25 31 1 -0.23 0.01 -0.05 0.00 0.00 0.00 -0.38 -0.05 -0.16 32 1 0.26 -0.11 0.23 0.00 0.00 0.00 -0.03 -0.05 -0.33 33 1 0.09 0.08 -0.52 0.00 0.00 0.00 0.11 0.00 -0.26 34 1 0.28 0.22 0.08 0.00 0.00 0.00 -0.06 0.03 -0.34 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 0.02 0.04 -0.03 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 38 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 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 -0.01 0.44 0.08 0.23 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.07 -0.02 -0.08 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.06 -0.04 0.02 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 45 1 0.01 0.00 0.00 -0.15 -0.08 0.05 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.09 0.01 0.11 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 49 1 -0.01 0.00 -0.01 0.16 0.05 0.10 0.00 0.00 0.00 50 1 -0.01 -0.01 0.00 0.19 0.11 -0.03 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.59 0.01 0.23 -0.01 0.00 -0.01 53 6 0.00 0.00 0.00 -0.10 -0.06 -0.08 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.14 0.05 0.14 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.06 0.00 0.02 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 0.01 0.00 0.00 0.26 0.04 -0.06 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.09 0.02 0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.02 0.09 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1283.5896 1307.5076 1308.1965 Red. masses -- 2.4520 1.7698 2.7263 Frc consts -- 2.3802 1.7826 2.7489 IR Inten -- 55.6330 38.4384 71.3494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.03 0.00 -0.03 0.01 -0.01 -0.02 -0.01 0.01 0.02 3 6 -0.12 -0.13 0.01 0.04 0.01 -0.01 -0.02 0.00 0.01 4 8 0.04 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 5 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.00 -0.02 0.01 6 8 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 6 -0.03 -0.05 0.03 0.02 0.07 -0.04 -0.01 -0.03 0.01 8 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 9 6 0.04 0.04 0.02 -0.02 -0.06 -0.01 0.01 0.03 0.01 10 8 0.01 0.01 -0.02 -0.01 0.04 0.03 0.01 -0.02 -0.01 11 6 0.04 -0.03 -0.05 0.02 -0.02 -0.05 -0.01 0.01 0.03 12 6 0.03 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 13 6 -0.13 0.09 0.15 -0.06 0.07 0.13 0.04 -0.05 -0.08 14 6 0.04 0.01 -0.08 -0.01 0.02 0.00 0.00 -0.01 0.01 15 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.19 -0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 0.01 18 1 0.47 0.00 -0.06 -0.09 0.01 -0.01 0.04 0.00 0.00 19 1 -0.07 0.07 -0.06 -0.22 -0.15 0.03 0.10 0.11 -0.05 20 1 -0.19 0.18 0.12 0.24 -0.36 -0.13 -0.11 0.20 0.05 21 1 -0.30 -0.08 -0.15 0.42 0.09 0.22 -0.22 -0.05 -0.12 22 1 0.24 0.05 0.08 -0.39 -0.04 -0.14 0.20 0.03 0.07 23 1 -0.16 0.06 0.09 -0.13 0.06 0.07 0.08 -0.04 -0.04 24 1 -0.05 -0.25 0.09 0.00 -0.15 0.06 0.00 0.10 -0.04 25 1 0.02 0.13 0.11 0.02 0.08 0.13 -0.01 -0.05 -0.08 26 1 0.07 -0.17 -0.07 0.10 -0.14 -0.09 -0.06 0.09 0.05 27 1 0.06 -0.18 -0.16 0.04 -0.14 -0.09 -0.02 0.08 0.06 28 1 0.03 -0.07 -0.16 0.08 -0.05 -0.12 -0.05 0.03 0.08 29 1 0.01 -0.04 -0.08 -0.01 0.00 0.01 0.01 0.00 0.01 30 1 -0.01 0.04 -0.07 0.01 0.01 0.00 -0.01 -0.01 0.01 31 1 0.09 0.01 0.04 0.00 0.02 0.00 0.00 -0.01 0.00 32 1 0.02 0.01 0.10 -0.01 0.01 0.01 0.00 0.00 -0.02 33 1 -0.03 0.00 0.06 0.00 0.02 0.01 0.01 -0.01 -0.01 34 1 0.04 0.00 0.11 0.00 0.00 -0.02 -0.01 0.00 0.00 35 8 0.00 -0.02 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 36 6 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.11 -0.04 0.00 37 6 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.11 -0.03 -0.06 38 6 0.10 0.07 0.05 -0.03 -0.01 -0.02 0.01 0.00 0.01 39 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 1 -0.03 0.01 -0.01 0.02 0.01 0.03 0.07 0.01 0.07 41 6 0.01 0.01 0.00 0.06 0.04 -0.02 0.15 0.10 -0.07 42 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 43 6 0.00 0.00 0.00 0.02 0.00 0.02 0.05 0.01 0.06 44 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.06 45 1 -0.01 0.00 0.00 -0.09 -0.05 0.03 -0.25 -0.16 0.10 46 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.02 47 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 49 1 -0.02 -0.01 -0.01 -0.09 -0.03 -0.06 -0.25 -0.09 -0.17 50 1 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.03 51 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.07 52 1 0.02 0.00 0.02 0.10 0.01 0.09 0.30 0.01 0.25 53 6 0.00 0.00 -0.01 0.06 0.00 -0.03 0.16 0.01 -0.09 54 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.02 0.05 55 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 56 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.07 -0.02 -0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.07 59 1 -0.01 -0.01 0.01 -0.11 -0.02 0.06 -0.30 -0.04 0.16 60 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 61 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 62 1 -0.01 0.00 0.00 -0.10 -0.04 -0.05 -0.27 -0.10 -0.12 63 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.05 118 119 120 A A A Frequencies -- 1326.6562 1330.2817 1333.4383 Red. masses -- 1.6317 1.9245 2.0233 Frc consts -- 1.6920 2.0066 2.1196 IR Inten -- 4.3983 33.2987 11.5294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.02 0.00 2 8 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.02 3 6 0.03 -0.02 0.02 0.11 0.08 0.02 -0.09 -0.08 -0.01 4 8 0.00 0.00 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.01 5 6 0.04 -0.16 0.09 -0.04 -0.01 0.01 0.03 -0.02 0.01 6 8 -0.01 0.05 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 7 6 -0.03 0.06 -0.06 0.00 -0.05 0.01 -0.01 0.05 -0.02 8 8 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 9 6 -0.02 -0.02 0.00 0.00 0.04 0.01 0.00 -0.03 0.00 10 8 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.01 0.03 0.01 11 6 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.01 0.03 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 13 6 0.00 0.01 0.02 -0.01 0.05 0.10 0.00 -0.04 -0.07 14 6 0.00 -0.05 0.04 0.01 -0.02 0.00 -0.01 0.01 0.01 15 6 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 -0.01 0.00 -0.10 -0.01 0.02 0.08 0.01 -0.02 18 1 -0.03 0.01 -0.01 -0.37 0.02 -0.01 0.34 -0.02 0.01 19 1 -0.02 0.69 -0.52 0.39 0.14 0.02 -0.31 -0.01 -0.09 20 1 0.25 0.03 -0.25 -0.11 0.21 0.06 0.15 -0.18 -0.10 21 1 -0.04 -0.02 -0.04 -0.11 0.01 -0.10 0.09 -0.01 0.07 22 1 0.10 0.08 0.04 0.15 0.01 0.06 -0.11 0.01 -0.04 23 1 -0.01 0.01 0.00 -0.07 0.05 0.03 0.06 -0.04 -0.02 24 1 0.00 -0.02 0.01 0.04 -0.08 0.05 -0.04 0.06 -0.04 25 1 0.00 0.00 0.02 0.01 0.05 0.11 -0.01 -0.04 -0.09 26 1 0.02 -0.02 -0.02 0.10 -0.11 -0.08 -0.08 0.07 0.07 27 1 0.00 -0.02 0.00 0.02 -0.10 -0.04 -0.01 0.07 0.04 28 1 0.02 0.00 -0.01 0.10 -0.03 -0.08 -0.08 0.03 0.06 29 1 0.03 0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.01 30 1 -0.03 -0.04 0.05 -0.02 -0.01 0.00 0.01 0.00 0.01 31 1 -0.01 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 32 1 0.03 -0.03 -0.09 0.02 -0.01 -0.01 -0.01 0.00 0.00 33 1 0.03 -0.06 -0.06 0.00 -0.03 -0.01 0.00 0.01 0.00 34 1 -0.03 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 -0.01 35 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.01 -0.01 0.01 0.01 0.04 -0.08 0.02 0.04 -0.09 37 6 0.01 0.01 -0.01 -0.02 -0.05 0.08 -0.02 -0.06 0.09 38 6 -0.01 0.03 0.01 -0.04 -0.05 -0.01 0.05 0.05 0.01 39 8 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 40 1 -0.06 0.00 -0.05 0.30 0.00 0.29 0.32 0.00 0.32 41 6 -0.01 -0.01 0.01 0.02 0.03 -0.06 0.02 0.04 -0.09 42 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.02 43 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.03 44 6 0.00 0.00 -0.01 0.02 0.00 0.04 0.04 0.00 0.05 45 1 0.01 0.01 0.00 -0.10 -0.06 0.04 -0.12 -0.08 0.05 46 6 0.01 0.01 0.00 -0.04 -0.02 0.01 -0.05 -0.03 0.02 47 1 -0.01 0.00 -0.01 0.04 0.00 0.05 0.07 0.01 0.08 48 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 0.01 -0.04 49 1 0.03 0.01 0.02 -0.12 -0.04 -0.09 -0.15 -0.05 -0.13 50 1 -0.01 -0.01 0.00 0.10 0.06 -0.03 0.15 0.09 -0.04 51 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 52 1 0.04 0.00 0.04 -0.29 0.02 -0.25 -0.34 0.04 -0.29 53 6 -0.01 0.00 0.00 0.00 0.01 0.04 -0.02 0.01 0.05 54 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 55 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 56 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 0.01 -0.01 57 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 58 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.02 -0.01 -0.03 59 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.01 -0.03 60 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 61 1 0.01 0.00 0.00 -0.06 -0.01 0.03 -0.07 -0.01 0.04 62 1 0.01 0.00 0.00 0.05 0.02 0.03 0.10 0.04 0.06 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1346.0927 1352.9127 1359.5977 Red. masses -- 2.8276 1.4353 2.1299 Frc consts -- 3.0187 1.5479 2.3197 IR Inten -- 7.0424 27.6258 11.6586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.03 0.02 0.02 -0.01 -0.01 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.04 0.11 0.02 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.01 0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 -0.11 -0.02 0.01 0.01 0.00 0.00 18 1 -0.05 0.00 0.00 -0.17 0.01 0.00 0.03 0.00 0.00 19 1 0.01 -0.01 0.02 -0.42 -0.25 0.04 0.02 0.01 0.00 20 1 -0.04 0.05 0.02 0.04 -0.32 0.01 0.00 0.01 0.00 21 1 0.03 0.02 0.01 -0.47 -0.20 -0.13 0.03 0.01 0.01 22 1 -0.03 -0.01 -0.01 0.48 0.11 0.18 -0.03 -0.01 -0.01 23 1 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 24 1 0.00 -0.01 0.00 0.03 0.00 0.01 -0.01 0.01 0.00 25 1 0.00 0.00 0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 26 1 0.01 0.01 -0.01 0.03 -0.01 -0.02 -0.01 0.00 0.01 27 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 28 1 0.01 0.00 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 0.01 0.02 -0.05 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 36 6 0.02 -0.02 0.05 0.00 0.00 0.00 -0.04 0.00 -0.03 37 6 -0.04 0.02 -0.08 0.00 0.00 0.00 -0.02 -0.01 -0.01 38 6 -0.01 0.00 0.00 -0.05 0.01 -0.05 0.01 0.00 0.00 39 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 -0.34 -0.04 -0.29 0.02 0.00 0.01 0.22 0.03 0.15 41 6 0.05 0.05 -0.07 0.00 0.00 0.00 0.01 -0.01 0.05 42 6 -0.07 -0.04 0.02 0.00 0.00 0.00 0.09 0.05 -0.01 43 6 0.08 0.02 0.07 0.00 0.00 0.00 -0.08 -0.02 -0.06 44 6 0.05 0.01 0.06 0.00 0.00 0.00 -0.06 -0.02 -0.04 45 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.24 -0.15 0.09 46 6 -0.07 -0.04 0.01 0.00 0.00 0.00 0.06 0.04 -0.02 47 1 -0.10 -0.03 -0.10 0.00 0.00 0.00 0.17 0.04 0.18 48 6 0.01 0.03 -0.08 0.00 0.00 0.00 -0.01 -0.04 0.10 49 1 -0.06 -0.02 -0.05 0.00 0.00 0.00 -0.03 -0.01 -0.01 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 51 1 -0.02 -0.06 0.17 0.00 0.00 0.00 0.02 0.07 -0.19 52 1 0.56 0.01 0.35 0.01 0.01 0.01 0.12 0.02 0.06 53 6 -0.07 0.01 0.16 0.00 0.00 0.00 0.02 0.00 0.01 54 6 -0.10 -0.04 -0.07 -0.01 0.00 0.00 -0.10 -0.03 -0.05 55 6 0.09 0.01 -0.05 0.01 0.00 0.00 0.12 0.02 -0.03 56 6 0.12 0.02 -0.05 0.01 0.00 0.00 0.06 0.01 -0.02 57 1 0.02 0.01 0.02 0.02 0.01 0.01 0.31 0.14 0.27 58 6 -0.08 -0.04 -0.09 -0.01 0.00 0.00 -0.06 -0.02 -0.02 59 1 0.07 0.00 -0.04 -0.02 0.00 0.01 -0.47 -0.05 0.22 60 6 -0.01 0.02 0.11 0.00 0.00 0.01 -0.02 0.02 0.12 61 1 -0.15 -0.02 0.07 0.00 0.00 0.00 0.13 0.01 -0.05 62 1 0.21 0.09 0.13 0.00 0.00 0.00 -0.14 -0.05 -0.09 63 1 0.03 -0.03 -0.14 0.00 0.00 -0.02 0.05 -0.06 -0.29 124 125 126 A A A Frequencies -- 1365.8825 1377.7512 1388.8765 Red. masses -- 1.4796 1.4040 1.3631 Frc consts -- 1.6264 1.5702 1.5492 IR Inten -- 7.6429 16.9456 15.8618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.02 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.01 0.00 0.00 0.03 0.00 -0.01 0.16 0.02 -0.02 18 1 0.02 0.00 0.00 0.04 0.00 0.00 0.15 -0.02 -0.02 19 1 0.01 0.01 -0.01 0.05 0.01 0.00 0.59 -0.06 0.16 20 1 0.01 -0.01 -0.01 0.04 -0.03 -0.03 0.49 -0.38 -0.28 21 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.17 -0.07 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.06 0.03 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 26 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 27 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 -0.03 28 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.01 32 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 0.02 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.03 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 6 0.00 0.00 0.01 -0.07 0.00 -0.07 0.00 0.00 0.01 37 6 0.05 0.01 0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 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 -0.04 -0.01 -0.02 0.47 0.09 0.34 -0.07 -0.01 -0.05 41 6 -0.04 -0.02 0.00 0.01 -0.02 0.09 0.00 0.00 -0.01 42 6 -0.08 -0.05 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 43 6 0.06 0.02 0.04 0.02 0.01 0.02 0.00 0.00 0.00 44 6 0.04 0.02 0.01 -0.04 -0.01 -0.04 0.00 0.00 0.00 45 1 0.33 0.20 -0.12 0.25 0.15 -0.08 -0.03 -0.02 0.01 46 6 -0.03 -0.02 0.01 0.04 0.03 -0.03 0.00 0.00 0.00 47 1 -0.21 -0.05 -0.22 -0.27 -0.07 -0.26 0.03 0.01 0.02 48 6 0.01 0.03 -0.08 0.00 0.01 -0.02 0.00 0.00 0.00 49 1 0.12 0.04 0.09 0.22 0.06 0.20 -0.02 -0.01 -0.02 50 1 -0.07 -0.05 0.03 -0.26 -0.16 0.07 0.02 0.01 -0.01 51 1 -0.02 -0.07 0.20 -0.02 -0.07 0.20 0.00 0.01 -0.02 52 1 -0.27 -0.03 -0.15 0.18 0.06 0.09 0.02 -0.01 0.02 53 6 0.01 0.00 -0.07 0.04 0.01 0.05 0.00 0.00 0.00 54 6 -0.04 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 55 6 0.05 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 56 6 -0.02 0.00 0.02 0.03 0.00 -0.03 0.00 0.00 0.00 57 1 0.28 0.12 0.23 -0.13 -0.06 -0.10 0.00 0.00 0.00 58 6 0.01 0.01 0.03 -0.04 -0.01 -0.01 0.00 0.00 0.00 59 1 -0.37 -0.04 0.17 0.04 0.00 -0.01 0.01 0.00 0.00 60 6 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.25 0.04 -0.10 -0.19 -0.03 0.07 0.01 0.00 0.00 62 1 -0.22 -0.09 -0.15 0.07 0.03 0.07 0.00 0.00 0.00 63 1 0.03 -0.04 -0.22 -0.02 0.02 0.09 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1398.7955 1402.9003 1409.4481 Red. masses -- 1.5844 1.4909 1.3766 Frc consts -- 1.8265 1.7289 1.6112 IR Inten -- 15.0020 46.1343 53.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 -0.02 0.05 0.00 0.01 0.03 0.00 0.00 2 8 0.02 0.00 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.11 0.03 -0.01 -0.05 -0.02 0.01 -0.03 0.00 0.00 4 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.03 0.02 -0.02 0.03 0.04 -0.02 0.00 0.00 0.01 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 10 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 0.15 -0.05 12 6 -0.01 0.03 0.04 0.01 -0.02 -0.02 -0.02 0.04 0.02 13 6 -0.03 -0.01 -0.02 0.00 0.01 0.01 0.02 -0.06 -0.01 14 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.07 0.00 0.00 -0.01 15 6 0.03 0.01 0.02 0.07 0.02 0.06 0.01 0.00 0.01 16 6 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.01 17 1 0.59 0.07 -0.10 -0.19 -0.02 0.03 -0.11 0.00 0.03 18 1 0.47 -0.05 -0.07 -0.13 0.01 0.02 -0.10 0.00 0.03 19 1 -0.07 0.04 -0.04 0.18 0.03 0.02 0.01 -0.01 0.01 20 1 -0.24 -0.03 0.16 -0.14 -0.19 0.12 0.04 0.00 -0.02 21 1 -0.05 -0.01 -0.05 0.00 -0.02 0.03 0.02 0.00 0.02 22 1 0.07 0.00 0.04 -0.03 -0.04 0.00 0.03 0.01 0.01 23 1 -0.04 -0.07 0.02 0.02 0.06 0.00 -0.15 -0.52 0.00 24 1 -0.05 -0.05 0.02 0.02 0.04 -0.03 -0.09 -0.37 0.34 25 1 0.03 -0.06 0.00 -0.03 0.06 -0.01 0.24 -0.51 0.15 26 1 0.13 -0.15 -0.06 -0.07 0.07 0.03 0.02 -0.11 -0.01 27 1 0.00 -0.13 -0.17 0.00 0.07 0.07 0.02 -0.12 0.01 28 1 0.03 -0.05 -0.19 -0.03 0.02 0.08 0.06 0.00 -0.07 29 1 -0.08 0.02 -0.09 -0.20 0.05 -0.24 -0.02 0.00 -0.02 30 1 -0.07 -0.05 -0.07 -0.18 -0.11 -0.23 -0.02 -0.01 -0.03 31 1 -0.10 -0.04 0.00 -0.27 -0.07 0.00 -0.03 0.00 0.00 32 1 -0.03 -0.04 -0.13 -0.06 -0.13 -0.36 0.00 -0.01 -0.03 33 1 0.08 -0.01 -0.12 0.21 -0.01 -0.34 0.02 0.00 -0.03 34 1 -0.06 0.03 -0.14 -0.13 0.09 -0.38 -0.01 0.01 -0.04 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 -0.05 -0.02 0.00 0.04 0.01 -0.01 0.01 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 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 0.00 130 131 132 A A A Frequencies -- 1413.0735 1420.5563 1424.9318 Red. masses -- 1.2903 1.4378 1.5683 Frc consts -- 1.5180 1.7095 1.8762 IR Inten -- 68.3212 79.7193 13.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 -0.02 0.00 0.04 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.01 0.00 0.06 0.04 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.12 0.07 8 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 0.09 0.10 0.01 -0.02 -0.02 13 6 0.00 0.00 0.00 0.04 -0.05 -0.05 -0.01 0.01 0.01 14 6 0.03 0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.06 15 6 -0.11 -0.02 -0.04 0.01 0.00 0.01 0.03 -0.01 0.03 16 6 -0.02 0.00 0.09 0.00 0.00 0.02 -0.01 -0.01 0.06 17 1 0.00 0.00 0.00 -0.17 -0.02 0.03 0.07 0.00 -0.02 18 1 0.01 0.00 0.00 -0.11 0.01 0.02 0.07 0.00 -0.02 19 1 -0.04 -0.01 0.01 -0.04 -0.03 0.01 -0.25 -0.10 0.03 20 1 -0.06 0.04 0.04 0.13 0.07 -0.09 0.54 0.44 -0.42 21 1 0.04 0.02 0.01 0.05 0.02 0.02 0.11 0.08 -0.04 22 1 0.01 0.00 0.00 0.00 0.02 -0.01 0.09 0.15 -0.01 23 1 0.00 0.00 0.00 0.20 0.15 -0.10 -0.03 0.00 0.02 24 1 0.00 0.00 0.00 0.03 0.11 -0.06 -0.01 -0.01 -0.01 25 1 0.00 0.00 0.00 -0.10 0.11 -0.21 0.01 0.00 0.03 26 1 0.00 0.00 0.00 0.38 -0.31 -0.19 -0.07 0.07 0.03 27 1 0.00 0.00 0.00 -0.01 -0.35 -0.37 0.00 0.07 0.07 28 1 0.00 0.00 0.00 0.20 -0.08 -0.36 -0.04 0.01 0.07 29 1 0.42 -0.17 0.18 -0.03 0.01 -0.02 -0.11 0.03 -0.07 30 1 0.33 0.30 0.20 -0.02 -0.01 -0.04 -0.09 -0.04 -0.15 31 1 0.38 0.08 0.03 -0.03 0.01 0.00 -0.12 0.05 0.01 32 1 0.04 -0.16 -0.30 0.00 -0.02 -0.04 -0.01 -0.06 -0.12 33 1 0.15 0.01 -0.28 0.02 0.01 -0.03 0.07 0.02 -0.11 34 1 -0.01 0.16 -0.31 -0.01 0.02 -0.04 -0.01 0.07 -0.14 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.01 0.01 0.01 -0.04 -0.01 -0.02 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 -0.02 0.00 -0.02 0.01 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 53 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 0.01 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 -- 1428.0766 1439.7893 1471.1748 Red. masses -- 1.4666 5.3179 1.0515 Frc consts -- 1.7622 6.4951 1.3409 IR Inten -- 14.7389 104.0396 2.0839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 -0.02 -0.02 0.03 0.10 -0.09 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 -0.01 0.01 -0.06 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 7 6 0.05 0.02 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.13 -0.09 -0.02 0.06 0.04 0.01 0.00 0.00 0.00 10 8 0.00 0.03 -0.02 0.01 -0.04 0.02 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 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.01 -0.02 0.02 0.00 0.02 0.00 0.02 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 16 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.03 -0.01 17 1 -0.03 0.00 0.01 0.04 0.07 0.11 0.00 0.00 0.00 18 1 0.01 0.00 0.01 -0.19 -0.02 0.05 0.00 0.00 0.00 19 1 0.04 -0.04 0.04 -0.40 -0.10 -0.09 0.00 0.01 -0.01 20 1 -0.04 0.03 0.09 0.13 -0.21 -0.10 -0.01 0.00 0.01 21 1 0.51 0.19 0.06 -0.31 -0.12 -0.06 0.00 0.00 0.00 22 1 0.65 0.40 0.22 -0.29 -0.16 -0.10 0.00 0.00 0.00 23 1 0.05 0.02 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.01 24 1 -0.01 -0.02 0.01 0.02 0.02 0.00 0.01 0.00 0.01 25 1 -0.02 0.00 -0.06 0.01 0.01 0.05 0.00 0.01 0.00 26 1 -0.02 0.01 0.01 -0.01 0.03 0.01 -0.02 -0.02 0.01 27 1 0.00 0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.02 28 1 -0.01 0.00 0.01 0.01 0.00 0.03 -0.01 -0.01 -0.02 29 1 0.00 0.01 0.02 0.00 0.01 0.06 0.20 -0.07 0.18 30 1 0.00 0.00 0.01 0.01 0.01 -0.02 0.04 0.19 -0.42 31 1 0.00 0.01 0.00 0.01 0.07 0.00 -0.21 0.41 0.00 32 1 0.01 0.00 0.01 0.03 -0.08 -0.14 -0.13 0.17 0.24 33 1 -0.01 0.02 0.02 0.03 0.06 -0.06 0.13 -0.31 -0.17 34 1 0.03 0.01 0.02 0.06 0.10 -0.11 -0.39 -0.29 -0.04 35 8 0.01 -0.01 -0.04 0.05 -0.06 -0.25 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 38 6 0.00 -0.01 0.08 -0.03 -0.08 0.49 0.00 0.00 0.01 39 8 -0.01 0.02 0.00 -0.04 0.09 -0.02 0.00 0.00 0.00 40 1 0.01 0.00 0.01 0.07 0.01 0.05 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.03 -0.02 -0.04 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1472.2908 1474.2666 1477.2733 Red. masses -- 1.0463 1.0590 1.0558 Frc consts -- 1.3363 1.3561 1.3576 IR Inten -- 0.9944 3.7863 4.8259 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 0.01 0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.01 0.01 0.01 0.00 0.03 0.00 0.00 0.00 12 6 -0.04 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 13 6 -0.01 -0.02 0.01 -0.01 0.04 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 17 1 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.04 21 1 0.00 0.00 -0.01 -0.03 -0.02 0.09 0.00 -0.01 0.04 22 1 0.00 0.01 0.00 0.02 -0.10 0.00 0.01 -0.04 0.01 23 1 -0.14 0.18 0.13 0.20 0.20 -0.09 0.00 0.00 0.00 24 1 -0.33 -0.04 -0.15 -0.28 -0.19 0.03 0.00 0.00 0.00 25 1 0.06 -0.20 -0.10 -0.04 -0.16 -0.42 0.00 0.00 0.00 26 1 0.23 0.52 -0.11 -0.36 -0.11 0.17 0.00 0.00 0.00 27 1 0.00 -0.23 -0.24 0.15 -0.28 0.43 0.00 0.00 0.00 28 1 0.36 0.11 0.39 0.30 -0.05 -0.17 0.00 0.00 0.00 29 1 0.01 0.00 0.01 0.00 0.00 -0.01 -0.11 0.13 0.39 30 1 0.00 0.01 -0.02 0.00 0.00 0.01 -0.16 -0.13 -0.17 31 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.06 0.42 0.02 32 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.48 -0.22 -0.01 33 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 -0.24 0.25 34 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.20 0.27 -0.19 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.00 0.00 0.00 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 -0.01 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 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.00 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 0.01 -0.01 0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1484.7064 1489.3170 1489.8572 Red. masses -- 1.0873 1.1739 1.9594 Frc consts -- 1.4121 1.5341 2.5624 IR Inten -- 10.5648 16.3824 7.4725 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 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 -0.02 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.01 -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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.01 0.00 0.00 0.04 0.02 -0.04 -0.02 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.02 16 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 17 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.01 0.02 0.01 18 1 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 19 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 20 1 0.04 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.01 0.00 21 1 -0.03 -0.10 0.67 0.00 0.01 -0.03 0.00 0.00 -0.02 22 1 0.31 -0.59 0.10 -0.01 0.03 0.00 -0.01 0.01 0.00 23 1 0.04 0.01 -0.03 -0.01 -0.01 0.01 0.06 0.01 -0.04 24 1 -0.02 -0.04 0.03 0.01 0.01 0.00 -0.01 -0.04 0.04 25 1 -0.01 -0.01 -0.06 0.00 0.01 0.02 -0.01 -0.01 -0.07 26 1 0.10 0.01 -0.05 -0.01 0.00 0.01 0.01 -0.01 -0.01 27 1 -0.05 0.12 -0.12 0.01 -0.02 0.02 -0.01 0.03 -0.02 28 1 -0.13 0.01 0.05 0.03 0.00 0.00 -0.04 0.00 0.00 29 1 -0.02 0.01 0.00 -0.34 0.21 0.29 0.17 -0.11 -0.15 30 1 -0.01 -0.01 0.02 -0.21 -0.34 0.33 0.11 0.18 -0.17 31 1 0.02 -0.02 0.00 0.42 0.04 0.03 -0.22 -0.02 -0.02 32 1 -0.03 0.02 0.01 -0.16 0.11 0.11 0.10 -0.07 -0.06 33 1 0.01 0.00 -0.03 0.12 -0.12 -0.19 -0.07 0.07 0.12 34 1 -0.03 -0.03 0.01 -0.26 -0.18 -0.04 0.15 0.11 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.01 37 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 -0.01 -0.01 38 6 0.00 0.00 0.01 0.00 0.00 0.00 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 0.01 0.00 0.01 0.02 -0.02 0.02 41 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 -0.08 42 6 0.00 0.00 0.00 0.02 0.01 0.01 0.05 0.02 0.03 43 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.03 44 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.06 -0.03 0.00 45 1 0.00 0.00 0.00 -0.04 -0.03 0.03 -0.12 -0.09 0.10 46 6 0.00 0.00 0.00 0.03 0.01 0.00 0.08 0.04 0.01 47 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.07 48 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.06 49 1 0.01 0.00 0.01 0.02 0.00 0.05 0.08 0.00 0.14 50 1 -0.01 -0.01 0.00 -0.07 -0.05 0.04 -0.22 -0.15 0.11 51 1 0.00 0.00 0.01 -0.01 -0.04 0.10 -0.04 -0.12 0.31 52 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 53 6 0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 0.01 0.10 54 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.05 0.00 -0.05 55 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.07 -0.02 -0.03 56 6 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.10 -0.02 0.00 57 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.10 58 6 0.00 0.00 0.00 0.03 0.01 0.00 0.09 0.02 0.00 59 1 0.00 0.00 0.00 0.05 0.00 -0.04 0.14 0.00 -0.14 60 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.02 0.08 61 1 0.00 0.00 0.00 0.09 0.01 -0.06 0.27 0.02 -0.17 62 1 0.00 0.00 0.00 -0.04 -0.02 -0.06 -0.12 -0.07 -0.18 63 1 0.00 0.00 0.00 0.02 -0.02 -0.13 0.07 -0.08 -0.39 142 143 144 A A A Frequencies -- 1493.0977 1497.3664 1499.2937 Red. masses -- 1.1033 2.1241 1.0626 Frc consts -- 1.4492 2.8060 1.4074 IR Inten -- 4.1463 19.6297 14.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 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 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.01 0.00 0.00 12 6 -0.02 0.03 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 13 6 0.01 0.00 -0.06 -0.01 0.00 0.01 0.02 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 17 1 0.00 0.04 0.04 0.01 0.04 0.03 -0.02 -0.06 -0.05 18 1 0.03 -0.02 0.05 0.01 -0.03 0.05 -0.01 0.04 -0.07 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 20 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 0.02 21 1 0.02 -0.02 0.16 -0.01 0.00 -0.01 0.00 0.00 -0.01 22 1 0.11 -0.12 0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 23 1 -0.34 -0.10 0.21 0.15 -0.07 -0.11 -0.12 0.11 0.10 24 1 0.17 0.30 -0.20 0.10 -0.07 0.13 -0.17 0.02 -0.12 25 1 0.06 0.13 0.47 -0.05 0.06 -0.09 0.05 -0.11 0.00 26 1 -0.20 0.02 0.11 0.05 0.07 -0.02 0.00 -0.11 0.00 27 1 0.11 -0.33 0.23 -0.02 0.02 -0.06 -0.02 0.10 0.00 28 1 0.35 -0.02 -0.10 -0.02 0.02 0.07 -0.12 -0.02 -0.07 29 1 0.02 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.06 0.29 30 1 0.01 0.02 -0.03 0.00 0.00 0.02 -0.10 -0.04 -0.19 31 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.01 0.34 0.02 32 1 0.00 -0.01 -0.01 0.02 0.00 0.02 -0.34 0.04 -0.27 33 1 -0.01 0.02 0.01 0.01 -0.04 0.00 -0.02 0.53 -0.07 34 1 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.18 0.02 0.27 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 -0.03 0.00 -0.04 0.00 0.00 0.00 37 6 0.00 0.00 0.00 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 -0.01 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 0.16 0.04 0.10 0.02 0.00 0.01 41 6 0.00 0.00 0.01 0.00 -0.04 0.11 0.00 0.00 0.01 42 6 0.00 0.00 0.00 -0.06 -0.02 -0.05 -0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.06 0.04 -0.03 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.08 0.04 0.01 0.01 0.00 0.00 45 1 0.00 0.00 -0.01 0.11 0.09 -0.12 0.01 0.01 -0.01 46 6 -0.01 0.00 0.00 -0.10 -0.04 -0.03 -0.01 0.00 0.00 47 1 -0.01 0.00 -0.01 -0.05 0.02 -0.15 0.00 0.00 -0.01 48 6 0.00 0.00 0.01 0.00 -0.03 0.09 0.00 0.00 0.01 49 1 -0.01 0.00 -0.02 -0.13 -0.01 -0.21 -0.01 0.00 -0.02 50 1 0.01 0.01 -0.01 0.23 0.17 -0.15 0.02 0.01 -0.01 51 1 0.00 0.01 -0.03 0.05 0.15 -0.41 0.00 0.01 -0.03 52 1 0.01 0.00 0.01 0.16 0.04 0.09 0.01 0.00 0.01 53 6 0.00 0.00 0.02 -0.01 0.01 0.10 0.00 0.00 0.01 54 6 0.01 0.00 0.00 0.06 0.01 -0.02 0.01 0.00 0.00 55 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.00 0.00 0.00 56 6 -0.01 0.00 0.00 -0.07 -0.02 -0.02 -0.01 0.00 0.00 57 1 -0.01 -0.01 -0.02 -0.07 -0.05 -0.14 -0.01 0.00 -0.01 58 6 0.01 0.00 0.00 0.08 0.02 0.01 0.01 0.00 0.00 59 1 0.02 0.00 -0.02 0.06 -0.01 -0.10 0.01 0.00 -0.01 60 6 0.00 0.00 0.01 -0.02 0.01 0.08 0.00 0.00 0.01 61 1 0.03 0.00 -0.02 0.16 0.01 -0.14 0.02 0.00 -0.01 62 1 -0.02 -0.01 -0.03 -0.16 -0.09 -0.19 -0.01 -0.01 -0.02 63 1 0.01 -0.01 -0.06 0.05 -0.07 -0.36 0.01 -0.01 -0.03 145 146 147 A A A Frequencies -- 1499.6993 1512.1273 1536.4797 Red. masses -- 1.0776 1.0880 2.2256 Frc consts -- 1.4279 1.4657 3.0957 IR Inten -- 15.3511 8.4033 4.2148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 -0.01 -0.08 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.01 0.00 0.01 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 -0.04 0.00 0.01 0.02 0.00 0.02 0.00 0.00 0.00 14 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.13 0.10 0.00 0.50 0.46 0.00 0.01 0.01 18 1 0.04 -0.08 0.15 0.03 -0.30 0.60 0.00 -0.01 0.02 19 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.02 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.31 -0.26 -0.24 -0.08 0.11 0.07 0.00 0.00 0.00 24 1 0.40 -0.07 0.29 -0.13 0.01 -0.09 0.00 0.00 0.00 25 1 -0.11 0.26 -0.04 0.03 -0.08 -0.01 0.00 0.00 0.00 26 1 0.00 0.26 0.00 0.03 -0.08 -0.02 0.00 -0.01 0.00 27 1 0.05 -0.20 -0.03 -0.02 0.08 -0.02 0.00 0.00 0.01 28 1 0.25 0.05 0.17 -0.10 -0.01 -0.03 0.00 0.00 -0.01 29 1 0.00 0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.15 0.02 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.24 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.08 0.01 0.12 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 -0.01 0.01 -0.03 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 38 6 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.00 -0.14 -0.05 -0.07 41 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.05 -0.01 42 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.06 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.07 44 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.08 45 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.21 0.11 0.00 46 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.06 47 1 0.01 0.00 0.02 0.00 0.00 0.00 0.26 0.08 0.22 48 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.04 -0.02 49 1 0.01 0.00 0.02 0.00 0.00 0.00 0.25 0.07 0.22 50 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.22 0.12 -0.01 51 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.06 0.00 0.12 52 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.09 0.02 0.02 53 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.03 0.00 54 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.08 55 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 -0.07 56 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.08 57 1 0.01 0.01 0.02 0.01 0.00 0.01 -0.30 -0.12 -0.18 58 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.04 0.08 59 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.28 -0.05 0.06 60 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.01 0.01 61 1 -0.03 0.00 0.02 0.00 0.00 0.00 -0.31 -0.05 0.08 62 1 0.02 0.01 0.03 0.01 0.00 0.01 -0.29 -0.11 -0.19 63 1 -0.01 0.01 0.05 0.00 0.00 0.01 -0.08 -0.04 -0.08 148 149 150 A A A Frequencies -- 1545.4332 1636.8715 1653.4442 Red. masses -- 2.3862 4.7767 5.6104 Frc consts -- 3.3578 7.5405 9.0370 IR Inten -- 3.9855 129.3679 1.2997 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 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 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 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 28 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 6 0.04 0.01 0.01 0.23 0.01 0.17 0.00 0.00 -0.02 37 6 0.04 0.02 0.00 -0.22 -0.02 -0.19 -0.01 0.01 -0.03 38 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 39 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 40 1 0.04 0.01 0.00 0.37 0.06 0.16 0.14 0.02 0.07 41 6 -0.11 -0.06 -0.02 0.07 0.06 -0.07 -0.01 -0.07 0.19 42 6 0.05 0.04 -0.06 -0.05 -0.05 0.07 0.07 0.07 -0.10 43 6 0.04 0.00 0.08 0.07 0.01 0.10 -0.05 0.01 -0.13 44 6 0.08 0.01 0.10 -0.05 0.01 -0.13 0.03 -0.03 0.13 45 1 -0.30 -0.17 0.03 0.21 0.10 -0.01 -0.18 -0.08 -0.03 46 6 0.08 0.06 -0.06 -0.02 0.02 -0.09 -0.05 -0.06 0.11 47 1 -0.27 -0.09 -0.20 -0.13 -0.05 -0.10 0.17 0.07 0.07 48 6 -0.07 -0.04 -0.01 0.01 -0.05 0.18 0.02 0.08 -0.21 49 1 -0.28 -0.08 -0.23 0.14 0.07 0.03 -0.14 -0.07 0.00 50 1 -0.29 -0.17 0.05 -0.03 0.01 -0.10 0.13 0.05 0.07 51 1 -0.09 -0.03 -0.05 0.05 0.11 -0.25 -0.02 -0.10 0.28 52 1 0.04 -0.01 -0.01 -0.35 -0.11 -0.18 0.13 0.03 0.07 53 6 -0.11 -0.03 -0.02 -0.08 0.00 0.07 -0.04 0.04 0.23 54 6 0.03 0.02 0.07 -0.07 -0.03 -0.07 -0.06 -0.04 -0.15 55 6 0.05 0.00 -0.06 0.04 -0.01 -0.06 0.11 -0.01 -0.14 56 6 0.09 0.01 -0.06 0.03 0.02 0.06 -0.07 0.02 0.15 57 1 -0.24 -0.09 -0.12 0.09 0.04 0.06 0.20 0.06 0.04 58 6 0.07 0.03 0.07 0.05 0.04 0.11 0.03 0.05 0.16 59 1 -0.28 -0.03 0.07 -0.17 -0.01 0.01 -0.25 -0.04 0.00 60 6 -0.07 -0.02 0.00 -0.01 -0.04 -0.15 0.04 -0.05 -0.28 61 1 -0.30 -0.05 0.10 -0.01 0.02 0.09 0.16 0.05 0.07 62 1 -0.25 -0.09 -0.15 -0.14 -0.04 -0.02 -0.20 -0.04 0.02 63 1 -0.08 -0.02 -0.02 -0.07 0.03 0.21 -0.06 0.07 0.36 151 152 153 A A A Frequencies -- 1663.4766 1675.3428 1677.9874 Red. masses -- 5.2432 5.7383 5.8407 Frc consts -- 8.5483 9.4895 9.6892 IR Inten -- 98.0395 19.3271 20.2600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 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 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.17 0.00 0.17 -0.04 0.00 -0.03 0.08 0.02 0.04 37 6 -0.17 0.00 -0.19 0.07 0.01 0.03 -0.03 0.00 -0.04 38 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 39 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 40 1 0.42 0.11 0.19 -0.08 -0.01 -0.05 0.10 0.01 0.03 41 6 0.02 -0.06 0.21 -0.19 -0.09 -0.06 -0.03 -0.02 0.01 42 6 0.07 0.07 -0.09 0.27 0.15 0.00 0.06 0.04 -0.01 43 6 -0.01 0.03 -0.11 0.24 0.09 0.15 0.05 0.02 0.02 44 6 -0.01 -0.03 0.09 -0.24 -0.09 -0.13 -0.05 -0.02 -0.02 45 1 -0.11 -0.05 -0.05 -0.30 -0.21 0.18 -0.07 -0.05 0.03 46 6 -0.08 -0.08 0.10 -0.24 -0.13 0.00 -0.06 -0.04 0.01 47 1 0.13 0.07 0.01 -0.23 -0.03 -0.30 -0.04 0.00 -0.07 48 6 0.04 0.07 -0.17 0.12 0.06 0.03 0.03 0.02 -0.01 49 1 -0.10 -0.06 0.02 0.17 0.01 0.27 0.03 0.00 0.06 50 1 0.16 0.08 0.03 0.20 0.16 -0.16 0.06 0.04 -0.03 51 1 0.00 -0.07 0.22 0.14 0.06 0.04 0.03 0.01 0.02 52 1 -0.33 -0.12 -0.14 0.08 0.02 0.05 -0.04 -0.05 -0.06 53 6 0.00 -0.02 -0.17 0.05 0.01 0.01 -0.22 -0.06 -0.04 54 6 -0.02 0.01 0.08 -0.05 -0.02 -0.03 0.27 0.09 0.12 55 6 -0.10 0.00 0.09 -0.05 -0.01 0.00 0.29 0.05 -0.05 56 6 0.11 0.00 -0.10 0.05 0.01 0.00 -0.27 -0.06 0.03 57 1 -0.10 -0.01 0.04 0.05 0.03 0.06 -0.25 -0.13 -0.29 58 6 0.03 -0.01 -0.07 0.05 0.02 0.02 -0.25 -0.08 -0.10 59 1 0.14 0.04 -0.01 0.06 0.00 -0.04 -0.32 0.00 0.21 60 6 -0.05 0.02 0.16 -0.02 -0.01 -0.01 0.13 0.04 0.03 61 1 -0.17 -0.03 0.01 -0.04 0.00 0.04 0.23 0.01 -0.20 62 1 0.08 0.01 -0.05 -0.04 -0.02 -0.05 0.18 0.10 0.23 63 1 0.00 -0.04 -0.19 -0.03 -0.01 0.01 0.15 0.04 -0.01 154 155 156 A A A Frequencies -- 3024.2170 3054.9341 3060.7693 Red. masses -- 1.0831 1.0355 1.0363 Frc consts -- 5.8366 5.6940 5.7202 IR Inten -- 52.0819 17.2512 27.1855 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 -0.05 -0.01 -0.07 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.02 17 1 0.00 0.00 0.00 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 -0.04 -0.02 19 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.55 0.08 0.81 0.03 0.01 0.05 0.00 0.00 0.01 21 1 -0.02 0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.04 -0.01 -0.13 0.01 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.04 -0.48 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.25 0.31 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 0.16 -0.11 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.08 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 29 1 -0.01 -0.03 0.01 0.18 0.48 -0.12 0.03 0.07 -0.02 30 1 -0.02 0.02 0.01 0.36 -0.38 -0.16 0.05 -0.05 -0.02 31 1 0.01 0.00 -0.05 -0.08 -0.03 0.53 -0.01 0.00 0.08 32 1 0.00 0.00 0.00 -0.09 -0.19 0.06 0.08 0.18 -0.06 33 1 0.00 0.00 0.00 0.15 0.02 0.06 -0.14 -0.02 -0.06 34 1 0.00 0.00 0.00 -0.14 0.17 0.07 0.13 -0.16 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 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 -- 3060.8114 3071.1078 3074.4383 Red. masses -- 1.0361 1.0652 1.0381 Frc consts -- 5.7193 5.9193 5.7812 IR Inten -- 26.3983 77.6002 26.5848 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 -0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.03 -0.06 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 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.04 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 0.02 -0.02 18 1 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.07 -0.03 19 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 0.00 0.02 0.08 0.02 0.12 0.00 0.00 -0.01 21 1 -0.01 0.01 0.00 0.17 -0.34 -0.08 -0.01 0.01 0.00 22 1 0.01 0.00 -0.03 -0.29 0.04 0.85 0.01 0.00 -0.03 23 1 0.13 -0.01 0.19 0.00 0.00 0.00 -0.05 0.01 -0.08 24 1 0.07 -0.10 -0.12 0.00 0.00 -0.01 -0.03 0.05 0.05 25 1 -0.20 -0.06 0.04 0.00 0.00 0.00 0.08 0.02 -0.02 26 1 -0.02 0.00 -0.03 -0.01 0.00 -0.02 -0.32 0.04 -0.55 27 1 0.04 0.01 0.00 0.02 0.01 0.00 0.59 0.17 -0.09 28 1 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.39 0.14 29 1 0.06 0.17 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 30 1 0.13 -0.13 -0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 -0.03 -0.01 0.20 0.00 0.00 0.02 0.00 0.00 0.00 32 1 0.21 0.46 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 33 1 -0.37 -0.04 -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.33 -0.42 -0.16 0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 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 -- 3079.1437 3137.0587 3139.7662 Red. masses -- 1.0637 1.1031 1.1032 Frc consts -- 5.9419 6.3958 6.4075 IR Inten -- 54.2925 1.9152 17.8837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 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 0.01 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 0.00 0.00 0.00 -0.08 -0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 17 1 0.05 -0.29 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.83 0.36 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 -0.01 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 23 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.37 -0.05 0.57 24 1 -0.01 0.02 0.02 0.00 0.00 0.00 -0.04 0.03 0.04 25 1 0.04 0.01 -0.01 0.00 0.00 0.00 0.62 0.20 -0.15 26 1 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.09 0.01 -0.16 27 1 0.05 0.01 -0.01 0.00 0.00 0.00 -0.18 -0.05 0.03 28 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.17 -0.42 0.10 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.25 -0.25 -0.11 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.07 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.24 0.50 -0.17 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.34 0.41 0.16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 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 -- 3140.1481 3143.4754 3143.6764 Red. masses -- 1.1034 1.1027 1.1016 Frc consts -- 6.4101 6.4199 6.4142 IR Inten -- 42.8545 41.2588 45.6110 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 -0.01 0.02 0.01 0.04 -0.07 -0.04 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 0.00 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 0.04 0.01 -0.08 0.02 -0.07 -0.01 0.01 -0.02 0.00 16 6 0.00 0.01 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 -0.01 0.03 0.04 0.00 -0.01 -0.02 20 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.01 -0.02 0.00 0.10 -0.21 -0.04 -0.36 0.80 0.15 22 1 0.00 0.00 -0.01 0.03 0.00 -0.09 -0.12 0.01 0.35 23 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.04 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 27 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.14 -0.38 0.08 0.19 0.48 -0.12 0.05 0.12 -0.03 30 1 -0.26 0.28 0.10 -0.38 0.39 0.16 -0.11 0.11 0.04 31 1 -0.11 -0.04 0.80 -0.01 -0.02 0.06 0.00 0.00 0.03 32 1 -0.04 -0.08 0.03 0.17 0.35 -0.12 0.04 0.09 -0.03 33 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.05 -0.06 -0.02 -0.24 0.29 0.12 -0.06 0.07 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 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 -- 3149.5725 3151.7404 3160.7419 Red. masses -- 1.0852 1.1028 1.1033 Frc consts -- 6.3423 6.4540 6.4944 IR Inten -- 20.0755 35.6404 11.8038 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 -0.08 0.04 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.02 12 6 0.00 0.00 0.00 -0.08 -0.01 -0.04 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 -0.01 0.01 -0.14 0.64 -0.62 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.34 0.16 19 1 -0.21 0.56 0.80 -0.01 0.02 0.02 0.00 0.00 0.01 20 1 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.11 -0.01 0.16 -0.04 0.01 -0.05 24 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.07 -0.11 -0.13 25 1 0.00 0.00 0.00 0.17 0.06 -0.04 0.08 0.03 -0.01 26 1 -0.01 0.00 -0.02 0.32 -0.05 0.58 0.01 0.00 0.01 27 1 -0.02 -0.01 0.00 0.65 0.18 -0.11 0.01 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 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 0.01 0.00 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 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 -- 3162.9348 3171.4003 3186.9600 Red. masses -- 1.1028 1.1033 1.0966 Frc consts -- 6.5004 6.5378 6.5622 IR Inten -- 14.3080 7.4201 19.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 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 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.09 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.03 0.14 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 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 0.00 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 0.00 23 1 0.16 -0.02 0.23 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.33 0.51 0.60 0.00 0.00 0.00 0.00 -0.01 -0.01 25 1 -0.34 -0.11 0.07 0.00 0.00 0.00 0.01 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 -0.20 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.22 0.05 -0.03 28 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.02 0.69 -0.24 29 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.12 0.28 -0.10 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.80 0.10 0.37 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.19 -0.25 -0.09 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 -0.01 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -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 0.00 0.00 0.00 0.00 -0.20 -0.30 0.39 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.06 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.08 -0.11 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 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.13 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 -0.01 -0.01 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 172 173 174 A A A Frequencies -- 3188.1608 3189.7685 3193.2683 Red. masses -- 1.0936 1.0887 1.0864 Frc consts -- 6.5494 6.5264 6.5269 IR Inten -- 5.9203 7.6237 1.2401 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 0.01 0.04 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 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 -0.01 -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 0.00 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 0.08 -0.01 0.14 0.01 0.00 0.02 -0.01 0.00 -0.02 27 1 -0.16 -0.04 0.02 -0.02 0.00 0.00 0.02 0.00 0.00 28 1 -0.01 -0.49 0.17 0.00 -0.06 0.02 0.00 0.06 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 37 6 0.02 0.04 -0.05 0.01 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 -0.29 -0.42 0.55 -0.09 -0.14 0.17 -0.03 -0.04 0.06 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 -0.01 0.01 0.04 0.04 -0.05 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 45 1 0.01 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 47 1 0.11 0.11 -0.15 -0.43 -0.42 0.58 0.00 0.00 0.01 48 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 49 1 0.02 0.02 -0.03 -0.07 -0.07 0.10 0.00 0.00 0.00 50 1 0.03 -0.01 0.09 -0.14 0.04 -0.38 0.00 0.00 0.00 51 1 -0.04 -0.02 -0.01 0.20 0.09 0.05 0.00 0.00 0.00 52 1 0.08 0.12 -0.16 0.03 0.04 -0.06 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 0.00 0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 57 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.29 -0.02 -0.38 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 59 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.08 0.08 0.22 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 61 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.18 0.14 0.46 62 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.24 -0.02 -0.31 63 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.50 -0.13 -0.05 175 176 177 A A A Frequencies -- 3197.4593 3198.1660 3203.7786 Red. masses -- 1.0881 1.0887 1.0886 Frc consts -- 6.5544 6.5611 6.5831 IR Inten -- 0.4026 0.0657 12.9917 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 -0.01 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 0.01 -0.01 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 -0.01 0.00 -0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.07 -0.02 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.03 0.04 -0.06 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.02 0.02 -0.02 -0.03 0.03 -0.10 -0.16 0.20 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 43 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 44 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.09 0.02 -0.26 0.00 0.00 -0.01 -0.06 0.02 -0.18 46 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 47 1 0.18 0.18 -0.24 0.01 0.01 -0.01 -0.05 -0.05 0.07 48 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 49 1 -0.32 -0.30 0.43 -0.02 -0.02 0.02 -0.02 -0.02 0.02 50 1 -0.06 0.01 -0.15 0.00 0.00 -0.01 0.04 -0.01 0.10 51 1 0.54 0.25 0.14 0.03 0.01 0.01 -0.18 -0.08 -0.05 52 1 -0.04 -0.06 0.08 0.02 0.02 -0.03 -0.33 -0.46 0.66 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 0.03 0.00 -0.04 -0.01 0.00 0.01 55 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.01 56 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.01 57 1 0.02 0.00 -0.02 -0.37 0.02 0.47 0.06 0.00 -0.07 58 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 59 1 -0.01 -0.01 -0.02 0.17 0.16 0.46 0.06 0.05 0.15 60 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 61 1 0.00 0.00 0.01 -0.10 -0.08 -0.25 -0.03 -0.02 -0.07 62 1 -0.02 0.00 0.02 0.30 -0.03 -0.38 0.01 0.00 -0.01 63 1 0.01 0.00 0.00 -0.19 -0.05 -0.02 0.13 0.03 0.01 178 179 180 A A A Frequencies -- 3204.6098 3207.5053 3213.1518 Red. masses -- 1.0920 1.0913 1.0961 Frc consts -- 6.6075 6.6151 6.6676 IR Inten -- 18.5772 10.4381 32.1477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 27 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 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 -0.01 -0.01 0.01 -0.01 -0.01 0.02 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 0.01 -0.01 0.02 0.03 -0.04 0.01 0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 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 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 45 1 0.02 -0.01 0.06 -0.14 0.03 -0.38 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 47 1 0.01 0.01 -0.02 -0.12 -0.12 0.16 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 49 1 0.01 0.01 -0.02 -0.28 -0.26 0.37 0.00 0.00 0.00 50 1 -0.01 0.00 -0.04 0.18 -0.05 0.46 0.00 0.00 0.00 51 1 0.05 0.02 0.01 -0.35 -0.16 -0.10 0.00 0.00 0.00 52 1 0.09 0.12 -0.17 0.11 0.15 -0.21 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 -0.02 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.02 55 6 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.01 0.01 0.03 56 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.05 57 1 0.28 -0.01 -0.36 0.01 0.00 -0.01 0.23 -0.01 -0.29 58 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.04 59 1 0.20 0.18 0.52 0.00 0.00 0.01 -0.15 -0.14 -0.38 60 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 61 1 -0.06 -0.05 -0.15 0.00 0.00 0.00 -0.21 -0.17 -0.55 62 1 0.03 0.00 -0.05 0.00 0.00 0.00 0.33 -0.03 -0.42 63 1 0.57 0.14 0.06 0.02 0.00 0.00 -0.07 -0.02 0.00 181 182 183 A A A Frequencies -- 3216.6684 3221.5636 3223.5865 Red. masses -- 1.0954 1.0997 1.0986 Frc consts -- 6.6780 6.7242 6.7262 IR Inten -- 31.9480 25.4552 17.3869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.05 43 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 44 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.02 -0.03 45 1 0.21 -0.05 0.56 0.01 0.00 0.02 0.20 -0.05 0.55 46 6 -0.02 0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.03 47 1 -0.11 -0.10 0.14 0.00 0.00 0.00 0.06 0.06 -0.08 48 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.04 0.02 0.01 49 1 -0.08 -0.07 0.09 -0.01 -0.01 0.02 -0.28 -0.27 0.38 50 1 0.23 -0.06 0.59 0.00 0.00 -0.01 -0.13 0.04 -0.34 51 1 0.36 0.16 0.09 -0.02 -0.01 0.00 -0.40 -0.18 -0.10 52 1 -0.04 -0.06 0.08 0.01 0.01 -0.02 -0.02 -0.03 0.05 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 -0.01 0.00 0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.01 0.04 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.14 -0.01 -0.18 -0.01 0.00 0.01 58 6 0.00 0.00 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.10 0.09 0.26 0.00 0.00 -0.01 60 6 0.00 0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.17 -0.14 -0.44 0.01 0.01 0.02 62 1 0.00 0.00 0.00 -0.34 0.03 0.43 0.01 0.00 -0.02 63 1 0.00 0.00 0.00 -0.54 -0.14 -0.06 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 1 and mass 1.00783 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 -- 9615.12125******************** X 0.99993 0.00865 -0.00827 Y -0.00877 0.99985 -0.01486 Z 0.00814 0.01494 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00901 0.00579 0.00458 Rotational constants (GHZ): 0.18770 0.12072 0.09550 1 imaginary frequencies ignored. Zero-point vibrational energy 1367336.7 (Joules/Mol) 326.80130 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.36 50.81 61.47 68.52 74.58 (Kelvin) 82.65 89.53 104.20 115.97 131.53 161.44 178.29 185.19 222.22 235.93 268.40 282.20 305.15 310.09 327.87 360.78 361.96 368.33 389.46 399.33 410.27 444.68 484.37 497.19 505.39 532.59 540.54 546.64 560.54 570.68 594.42 605.60 616.94 649.14 683.09 689.15 726.32 739.10 750.93 773.21 784.25 815.49 881.30 907.33 913.53 918.05 937.61 941.52 967.23 1016.16 1034.11 1054.65 1108.05 1129.35 1164.45 1177.49 1193.04 1212.33 1228.96 1244.22 1261.32 1263.31 1271.53 1280.20 1290.00 1304.87 1335.11 1348.03 1349.98 1360.26 1376.80 1397.41 1405.29 1430.87 1434.51 1450.22 1451.96 1457.77 1460.55 1468.45 1470.72 1473.58 1482.36 1486.14 1492.26 1525.11 1527.67 1535.38 1565.86 1593.15 1606.90 1609.87 1648.56 1656.05 1658.47 1701.69 1706.50 1706.86 1726.37 1739.89 1744.88 1749.44 1764.95 1784.47 1791.21 1802.66 1810.82 1838.73 1846.80 1881.21 1882.20 1908.76 1913.98 1918.52 1936.72 1946.54 1956.16 1965.20 1982.27 1998.28 2012.55 2018.46 2027.88 2033.10 2043.86 2050.16 2054.68 2071.53 2116.69 2118.30 2121.14 2125.46 2136.16 2142.79 2143.57 2148.23 2154.37 2157.15 2157.73 2175.61 2210.65 2223.53 2355.09 2378.93 2393.37 2410.44 2414.25 4351.17 4395.36 4403.76 4403.82 4418.63 4423.43 4430.20 4513.52 4517.42 4517.97 4522.75 4523.04 4531.53 4534.65 4547.60 4550.75 4562.93 4585.32 4587.05 4589.36 4594.40 4600.43 4601.44 4609.52 4610.71 4614.88 4623.00 4628.06 4635.11 4638.02 Zero-point correction= 0.520791 (Hartree/Particle) Thermal correction to Energy= 0.550344 Thermal correction to Enthalpy= 0.551288 Thermal correction to Gibbs Free Energy= 0.460573 Sum of electronic and zero-point Energies= -1534.631640 Sum of electronic and thermal Energies= -1534.602087 Sum of electronic and thermal Enthalpies= -1534.601143 Sum of electronic and thermal Free Energies= -1534.691858 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 345.346 117.362 190.927 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.250 Vibrational 343.569 111.400 110.447 Vibration 1 0.593 1.986 7.136 Vibration 2 0.594 1.982 5.506 Vibration 3 0.595 1.980 5.129 Vibration 4 0.595 1.978 4.914 Vibration 5 0.596 1.977 4.746 Vibration 6 0.596 1.975 4.543 Vibration 7 0.597 1.972 4.385 Vibration 8 0.599 1.967 4.086 Vibration 9 0.600 1.962 3.876 Vibration 10 0.602 1.955 3.630 Vibration 11 0.607 1.939 3.230 Vibration 12 0.610 1.929 3.038 Vibration 13 0.611 1.925 2.965 Vibration 14 0.620 1.898 2.617 Vibration 15 0.623 1.887 2.503 Vibration 16 0.632 1.858 2.262 Vibration 17 0.636 1.845 2.169 Vibration 18 0.643 1.822 2.026 Vibration 19 0.645 1.817 1.996 Vibration 20 0.651 1.798 1.896 Vibration 21 0.663 1.761 1.725 Vibration 22 0.664 1.760 1.720 Vibration 23 0.666 1.753 1.689 Vibration 24 0.674 1.727 1.592 Vibration 25 0.679 1.715 1.549 Vibration 26 0.683 1.701 1.503 Vibration 27 0.698 1.656 1.367 Vibration 28 0.717 1.602 1.228 Vibration 29 0.724 1.584 1.186 Vibration 30 0.728 1.573 1.161 Vibration 31 0.742 1.534 1.079 Vibration 32 0.747 1.522 1.056 Vibration 33 0.750 1.513 1.039 Vibration 34 0.758 1.492 1.002 Vibration 35 0.763 1.477 0.975 Vibration 36 0.777 1.442 0.916 Vibration 37 0.783 1.425 0.889 Vibration 38 0.790 1.408 0.863 Vibration 39 0.810 1.358 0.792 Vibration 40 0.831 1.306 0.724 Vibration 41 0.835 1.297 0.713 Vibration 42 0.860 1.239 0.646 Vibration 43 0.869 1.220 0.625 Vibration 44 0.877 1.201 0.606 Vibration 45 0.892 1.167 0.571 Vibration 46 0.900 1.150 0.554 Vibration 47 0.923 1.103 0.510 Vibration 48 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.141791-211 -211.848351 -487.798856 Total V=0 0.499325D+28 27.698383 63.777885 Vib (Bot) 0.199745-227 -227.699525 -524.297532 Vib (Bot) 1 0.133337D+02 1.124951 2.590296 Vib (Bot) 2 0.586120D+01 0.767986 1.768354 Vib (Bot) 3 0.484190D+01 0.685015 1.577306 Vib (Bot) 4 0.434196D+01 0.637685 1.468325 Vib (Bot) 5 0.398736D+01 0.600686 1.383130 Vib (Bot) 6 0.359567D+01 0.555779 1.279729 Vib (Bot) 7 0.331764D+01 0.520829 1.199253 Vib (Bot) 8 0.284693D+01 0.454377 1.046242 Vib (Bot) 9 0.255475D+01 0.407348 0.937954 Vib (Bot) 10 0.224852D+01 0.351896 0.810270 Vib (Bot) 11 0.182440D+01 0.261121 0.601253 Vib (Bot) 12 0.164763D+01 0.216859 0.499337 Vib (Bot) 13 0.158441D+01 0.199868 0.460214 Vib (Bot) 14 0.131113D+01 0.117645 0.270887 Vib (Bot) 15 0.123137D+01 0.090389 0.208127 Vib (Bot) 16 0.107421D+01 0.031089 0.071586 Vib (Bot) 17 0.101809D+01 0.007786 0.017927 Vib (Bot) 18 0.935670D+00 -0.028877 -0.066492 Vib (Bot) 19 0.919489D+00 -0.036453 -0.083937 Vib (Bot) 20 0.865103D+00 -0.062932 -0.144907 Vib (Bot) 21 0.778050D+00 -0.108993 -0.250965 Vib (Bot) 22 0.775226D+00 -0.110572 -0.254601 Vib (Bot) 23 0.760200D+00 -0.119072 -0.274174 Vib (Bot) 24 0.713719D+00 -0.146473 -0.337266 Vib (Bot) 25 0.693602D+00 -0.158890 -0.365857 Vib (Bot) 26 0.672391D+00 -0.172378 -0.396915 Vib (Bot) 27 0.612146D+00 -0.213145 -0.490784 Vib (Bot) 28 0.552717D+00 -0.257497 -0.592910 Vib (Bot) 29 0.535438D+00 -0.271290 -0.624669 Vib (Bot) 30 0.524815D+00 -0.279994 -0.644710 Vib (Bot) 31 0.491771D+00 -0.308237 -0.709743 Vib (Bot) 32 0.482705D+00 -0.316318 -0.728349 Vib (Bot) 33 0.475912D+00 -0.322474 -0.742523 Vib (Bot) 34 0.460949D+00 -0.336347 -0.774468 Vib (Bot) 35 0.450464D+00 -0.346340 -0.797478 Vib (Bot) 36 0.427222D+00 -0.369346 -0.850451 Vib (Bot) 37 0.416873D+00 -0.379996 -0.874973 Vib (Bot) 38 0.406729D+00 -0.390695 -0.899609 Vib (Bot) 39 0.379724D+00 -0.420532 -0.968311 Vib (Bot) 40 0.353846D+00 -0.451185 -1.038893 Vib (Bot) 41 0.349474D+00 -0.456585 -1.051327 Vib (Bot) 42 0.324174D+00 -0.489222 -1.126476 Vib (Bot) 43 0.316029D+00 -0.500273 -1.151922 Vib (Bot) 44 0.308724D+00 -0.510429 -1.175306 Vib (Bot) 45 0.295537D+00 -0.529388 -1.218961 Vib (Bot) 46 0.289265D+00 -0.538704 -1.240413 Vib (Bot) 47 0.272395D+00 -0.564801 -1.300502 Vib (Bot) 48 0.240627D+00 -0.618656 -1.424509 Vib (V=0) 0.703412D+12 11.847210 27.279209 Vib (V=0) 1 0.138431D+02 1.141233 2.627787 Vib (V=0) 2 0.638249D+01 0.804990 1.853558 Vib (V=0) 3 0.536764D+01 0.729784 1.680389 Vib (V=0) 4 0.487065D+01 0.687587 1.583228 Vib (V=0) 5 0.451859D+01 0.655003 1.508200 Vib (V=0) 6 0.413026D+01 0.615978 1.418341 Vib (V=0) 7 0.385510D+01 0.586036 1.349398 Vib (V=0) 8 0.339051D+01 0.530264 1.220979 Vib (V=0) 9 0.310322D+01 0.491812 1.132440 Vib (V=0) 10 0.280344D+01 0.447691 1.030846 Vib (V=0) 11 0.239168D+01 0.378703 0.871996 Vib (V=0) 12 0.222182D+01 0.346710 0.798328 Vib (V=0) 13 0.216143D+01 0.334742 0.770772 Vib (V=0) 14 0.190323D+01 0.279491 0.643552 Vib (V=0) 15 0.182901D+01 0.262217 0.603776 Vib (V=0) 16 0.168487D+01 0.226568 0.521691 Vib (V=0) 17 0.163424D+01 0.213316 0.491179 Vib (V=0) 18 0.156089D+01 0.193371 0.445254 Vib (V=0) 19 0.154664D+01 0.189390 0.436086 Vib (V=0) 20 0.149920D+01 0.175860 0.404932 Vib (V=0) 21 0.142486D+01 0.153771 0.354072 Vib (V=0) 22 0.142248D+01 0.153047 0.352404 Vib (V=0) 23 0.140989D+01 0.149186 0.343513 Vib (V=0) 24 0.137143D+01 0.137174 0.315856 Vib (V=0) 25 0.135503D+01 0.131950 0.303827 Vib (V=0) 26 0.133792D+01 0.126430 0.291116 Vib (V=0) 27 0.129039D+01 0.110722 0.254948 Vib (V=0) 28 0.124532D+01 0.095280 0.219389 Vib (V=0) 29 0.123259D+01 0.090820 0.209121 Vib (V=0) 30 0.122487D+01 0.088089 0.202831 Vib (V=0) 31 0.120131D+01 0.079656 0.183414 Vib (V=0) 32 0.119499D+01 0.077362 0.178134 Vib (V=0) 33 0.119028D+01 0.075651 0.174192 Vib (V=0) 34 0.118005D+01 0.071902 0.165561 Vib (V=0) 35 0.117299D+01 0.069295 0.159557 Vib (V=0) 36 0.115766D+01 0.063582 0.146402 Vib (V=0) 37 0.115099D+01 0.061070 0.140619 Vib (V=0) 38 0.114454D+01 0.058630 0.135000 Vib (V=0) 39 0.112785D+01 0.052250 0.120309 Vib (V=0) 40 0.111254D+01 0.046316 0.106647 Vib (V=0) 41 0.111003D+01 0.045333 0.104384 Vib (V=0) 42 0.109589D+01 0.039768 0.091570 Vib (V=0) 43 0.109150D+01 0.038024 0.087554 Vib (V=0) 44 0.108763D+01 0.036482 0.084002 Vib (V=0) 45 0.108081D+01 0.033750 0.077712 Vib (V=0) 46 0.107765D+01 0.032476 0.074778 Vib (V=0) 47 0.106938D+01 0.029134 0.067083 Vib (V=0) 48 0.105489D+01 0.023207 0.053435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380474D+09 8.580325 19.756928 Rotational 0.186573D+08 7.270849 16.741748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001171 0.000000526 0.000001129 2 8 0.000000647 0.000001255 0.000001308 3 6 0.000000806 0.000000187 0.000000835 4 8 0.000000040 0.000000817 0.000000855 5 6 -0.000000027 -0.000001031 -0.000000104 6 8 -0.000000409 -0.000001759 -0.000001106 7 6 0.000000694 -0.000000850 -0.000000165 8 8 0.000001790 -0.000001722 -0.000000410 9 6 0.000001202 -0.000000512 0.000000339 10 8 0.000001693 -0.000000187 0.000000660 11 6 0.000001042 0.000001160 0.000001423 12 6 -0.000000148 0.000002105 0.000001739 13 6 0.000000353 0.000001404 0.000001150 14 6 0.000000851 -0.000001777 -0.000000990 15 6 0.000000430 -0.000002574 -0.000001447 16 6 0.000001117 -0.000002645 -0.000000779 17 1 0.000000388 0.000000284 0.000000228 18 1 0.000000702 0.000000147 0.000000603 19 1 -0.000000203 -0.000000229 -0.000000035 20 1 0.000000148 -0.000000386 -0.000000308 21 1 0.000000695 -0.000000326 0.000000178 22 1 0.000000362 -0.000000043 0.000000311 23 1 0.000000096 0.000000481 0.000000805 24 1 0.000000665 0.000000349 0.000000560 25 1 0.000000530 0.000000774 0.000000803 26 1 -0.000000122 0.000001224 -0.000000007 27 1 -0.000000905 0.000000933 0.000000705 28 1 0.000000250 0.000000415 0.000000388 29 1 -0.000000065 -0.000000929 -0.000000767 30 1 0.000000596 -0.000000932 -0.000000560 31 1 0.000000056 -0.000000851 -0.000000660 32 1 0.000000321 -0.000000879 -0.000000608 33 1 0.000001152 -0.000000769 -0.000000426 34 1 0.000000824 -0.000000997 -0.000000360 35 8 0.000000506 -0.000002017 -0.000001615 36 6 -0.000001193 0.000000226 0.000000007 37 6 -0.000000769 0.000000752 -0.000000305 38 6 0.000001080 0.000000191 0.000000884 39 8 0.000000613 -0.000000094 0.000000057 40 1 -0.000000266 0.000000253 0.000000120 41 6 -0.000001249 -0.000000281 -0.000000933 42 6 -0.000001660 -0.000000522 -0.000001561 43 6 -0.000001959 -0.000000091 -0.000000932 44 6 -0.000001585 -0.000001331 -0.000002060 45 1 -0.000000466 -0.000000240 -0.000000586 46 6 -0.000001933 -0.000000766 -0.000001396 47 1 -0.000000606 0.000000020 -0.000000085 48 6 -0.000002339 -0.000001105 -0.000001980 49 1 -0.000000866 -0.000000560 -0.000001104 50 1 -0.000000998 -0.000000318 -0.000000550 51 1 -0.000000968 -0.000000713 -0.000001026 52 1 -0.000000271 0.000000247 -0.000000154 53 6 -0.000000192 0.000000901 0.000000258 54 6 0.000000306 0.000000827 0.000000781 55 6 -0.000000636 0.000001832 0.000000755 56 6 -0.000000155 0.000001560 0.000001042 57 1 0.000000023 0.000000045 -0.000000006 58 6 -0.000000567 0.000002677 0.000001088 59 1 -0.000000427 0.000000760 0.000000163 60 6 0.000000083 0.000002218 0.000001766 61 1 0.000000225 0.000000516 0.000000470 62 1 -0.000000293 0.000001211 0.000000801 63 1 -0.000000180 0.000001140 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000962 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 --- -0.12818 0.00005 0.00021 0.00030 0.00040 Eigenvalues --- 0.00051 0.00059 0.00071 0.00083 0.00116 Eigenvalues --- 0.00127 0.00157 0.00179 0.00189 0.00251 Eigenvalues --- 0.00260 0.00280 0.00349 0.00404 0.00414 Eigenvalues --- 0.00578 0.00674 0.00830 0.00863 0.00925 Eigenvalues --- 0.01157 0.01258 0.01456 0.01477 0.01505 Eigenvalues --- 0.01558 0.01732 0.01881 0.01979 0.02388 Eigenvalues --- 0.02603 0.02719 0.03002 0.03034 0.03181 Eigenvalues --- 0.03299 0.03389 0.03499 0.03880 0.04108 Eigenvalues --- 0.04528 0.04697 0.04979 0.05063 0.05116 Eigenvalues --- 0.05202 0.05301 0.05313 0.05463 0.05490 Eigenvalues --- 0.05616 0.05863 0.05901 0.05980 0.06115 Eigenvalues --- 0.06289 0.06337 0.06512 0.06758 0.06995 Eigenvalues --- 0.07135 0.07313 0.07479 0.07513 0.08077 Eigenvalues --- 0.08554 0.08826 0.09176 0.09492 0.09647 Eigenvalues --- 0.09671 0.09969 0.10288 0.10334 0.10352 Eigenvalues --- 0.10487 0.10599 0.10620 0.11190 0.11562 Eigenvalues --- 0.11865 0.12012 0.12449 0.12856 0.12997 Eigenvalues --- 0.13210 0.13862 0.14493 0.14734 0.15614 Eigenvalues --- 0.15887 0.17530 0.17647 0.18348 0.18475 Eigenvalues --- 0.18613 0.19780 0.20021 0.20513 0.20525 Eigenvalues --- 0.20587 0.21197 0.21988 0.22296 0.22486 Eigenvalues --- 0.23093 0.23594 0.24518 0.24847 0.25449 Eigenvalues --- 0.26253 0.26844 0.30025 0.30425 0.32616 Eigenvalues --- 0.34202 0.35314 0.37635 0.37812 0.40796 Eigenvalues --- 0.41294 0.42794 0.44183 0.44400 0.45976 Eigenvalues --- 0.48513 0.50430 0.53121 0.55289 0.56794 Eigenvalues --- 0.56883 0.57968 0.59837 0.61645 0.63021 Eigenvalues --- 0.64104 0.67022 0.68532 0.68697 0.69114 Eigenvalues --- 0.72227 0.74624 0.75846 0.76212 0.78501 Eigenvalues --- 0.78655 0.79459 0.79530 0.80524 0.80895 Eigenvalues --- 0.82786 0.83827 0.84052 0.84818 0.85150 Eigenvalues --- 0.85658 0.85858 0.86826 0.88183 0.88699 Eigenvalues --- 0.89703 0.90223 0.90952 0.93304 0.94833 Eigenvalues --- 0.98177 1.02036 1.03072 1.03374 1.10816 Eigenvalues --- 1.10946 1.13687 1.13841 1.24475 1.30626 Eigenvalues --- 1.30766 1.30925 1.32508 Eigenvectors required to have negative eigenvalues: Y39 Z39 X39 Y35 Y36 1 0.63043 0.51305 0.28329 -0.22257 -0.20786 Z38 Y37 Z36 X37 X35 1 -0.20522 -0.19086 -0.16046 -0.15541 -0.09882 Angle between quadratic step and forces= 88.19 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000004 -0.000015 0.000003 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56215 0.00000 0.00000 -0.00005 -0.00005 -3.56220 Y1 3.50676 0.00000 0.00000 -0.00029 -0.00031 3.50645 Z1 1.46568 0.00000 0.00000 0.00013 0.00013 1.46581 X2 -5.34920 0.00000 0.00000 -0.00005 -0.00005 -5.34925 Y2 3.17436 0.00000 0.00000 -0.00033 -0.00034 3.17401 Z2 -0.50901 0.00000 0.00000 0.00013 0.00012 -0.50889 X3 -0.98576 0.00000 0.00000 -0.00005 -0.00004 -0.98581 Y3 3.25290 0.00000 0.00000 -0.00004 -0.00006 3.25285 Z3 0.17687 0.00000 0.00000 0.00008 0.00008 0.17695 X4 -1.57040 0.00000 0.00000 -0.00004 -0.00003 -1.57043 Y4 2.50534 0.00000 0.00000 0.00014 0.00013 2.50547 Z4 -2.29614 0.00000 0.00000 0.00002 0.00002 -2.29612 X5 3.24477 0.00000 0.00000 -0.00002 -0.00002 3.24475 Y5 1.15415 0.00000 0.00000 0.00011 0.00009 1.15425 Z5 -0.26152 0.00000 0.00000 -0.00023 -0.00022 -0.26174 X6 5.27220 0.00000 0.00000 0.00006 0.00007 5.27226 Y6 0.01881 0.00000 0.00000 0.00009 0.00008 0.01889 Z6 1.03077 0.00000 0.00000 -0.00039 -0.00038 1.03039 X7 4.29934 0.00000 0.00000 -0.00014 -0.00014 4.29920 Y7 3.75342 0.00000 0.00000 0.00019 0.00018 3.75360 Z7 -0.97795 0.00000 0.00000 -0.00012 -0.00011 -0.97806 X8 5.88690 0.00000 0.00000 -0.00001 -0.00001 5.88689 Y8 4.27755 0.00000 0.00000 0.00009 0.00008 4.27763 Z8 1.11515 0.00000 0.00000 -0.00020 -0.00018 1.11497 X9 2.34628 0.00000 0.00000 -0.00021 -0.00021 2.34608 Y9 5.81165 0.00000 0.00000 0.00019 0.00018 5.81183 Z9 -1.38344 0.00000 0.00000 0.00017 0.00018 -1.38327 X10 0.22393 0.00000 0.00000 -0.00014 -0.00013 0.22380 Y10 5.64230 0.00000 0.00000 0.00000 -0.00002 5.64229 Z10 0.24901 0.00000 0.00000 0.00025 0.00025 0.24926 X11 -4.00703 0.00000 0.00000 -0.00027 -0.00026 -4.00730 Y11 6.15600 0.00000 0.00000 0.00020 0.00018 6.15619 Z11 -3.72236 0.00000 0.00000 0.00052 0.00052 -3.72184 X12 -5.25123 0.00000 0.00000 0.00001 0.00003 -5.25120 Y12 1.68675 0.00000 0.00000 0.00028 0.00027 1.68701 Z12 -4.78115 0.00000 0.00000 -0.00010 -0.00010 -4.78125 X13 -4.06332 0.00000 0.00000 -0.00009 -0.00008 -4.06341 Y13 3.41067 0.00000 0.00000 0.00007 0.00006 3.41073 Z13 -2.84001 0.00000 0.00000 0.00015 0.00015 -2.83986 X14 7.00608 0.00000 0.00000 0.00010 0.00010 7.00617 Y14 1.94675 0.00000 0.00000 0.00007 0.00006 1.94682 Z14 1.82957 0.00000 0.00000 -0.00043 -0.00041 1.82916 X15 9.49887 0.00000 0.00000 -0.00001 -0.00001 9.49887 Y15 1.53745 0.00000 0.00000 0.00020 0.00019 1.53764 Z15 0.44983 0.00000 0.00000 -0.00066 -0.00064 0.44919 X16 7.28598 0.00000 0.00000 0.00033 0.00033 7.28630 Y16 1.90114 0.00000 0.00000 -0.00009 -0.00010 1.90104 Z16 4.67680 0.00000 0.00000 -0.00046 -0.00044 4.67636 X17 -3.85067 0.00000 0.00000 0.00006 0.00006 -3.85060 Y17 2.03612 0.00000 0.00000 -0.00039 -0.00041 2.03571 Z17 2.87473 0.00000 0.00000 0.00005 0.00005 2.87478 X18 -3.72521 0.00000 0.00000 -0.00018 -0.00018 -3.72539 Y18 5.37414 0.00000 0.00000 -0.00035 -0.00037 5.37377 Z18 2.33136 0.00000 0.00000 0.00023 0.00023 2.33159 X19 2.79413 0.00000 0.00000 -0.00009 -0.00008 2.79405 Y19 0.04849 0.00000 0.00000 0.00018 0.00017 0.04867 Z19 -1.93762 0.00000 0.00000 -0.00027 -0.00026 -1.93787 X20 5.43506 0.00000 0.00000 -0.00026 -0.00025 5.43481 Y20 3.59554 0.00000 0.00000 0.00035 0.00034 3.59587 Z20 -2.70694 0.00000 0.00000 -0.00022 -0.00020 -2.70714 X21 3.20016 0.00000 0.00000 -0.00022 -0.00022 3.19994 Y21 7.65156 0.00000 0.00000 0.00017 0.00016 7.65172 Z21 -1.02970 0.00000 0.00000 0.00031 0.00032 -1.02939 X22 1.71664 0.00000 0.00000 -0.00030 -0.00029 1.71635 Y22 5.74152 0.00000 0.00000 0.00037 0.00036 5.74187 Z22 -3.35136 0.00000 0.00000 0.00019 0.00020 -3.35116 X23 -2.86648 0.00000 0.00000 -0.00023 -0.00021 -2.86669 Y23 6.32417 0.00000 0.00000 0.00051 0.00050 6.32467 Z23 -5.43430 0.00000 0.00000 0.00059 0.00058 -5.43372 X24 -3.20718 0.00000 0.00000 -0.00042 -0.00041 -3.20759 Y24 7.37677 0.00000 0.00000 0.00007 0.00006 7.37683 Z24 -2.26958 0.00000 0.00000 0.00071 0.00070 -2.26887 X25 -5.92919 0.00000 0.00000 -0.00031 -0.00030 -5.92949 Y25 6.77564 0.00000 0.00000 0.00010 0.00008 6.77572 Z25 -4.14453 0.00000 0.00000 0.00054 0.00053 -4.14400 X26 -4.23882 0.00000 0.00000 -0.00030 -0.00028 -4.23910 Y26 1.83636 0.00000 0.00000 0.00097 0.00096 1.83732 Z26 -6.57159 0.00000 0.00000 -0.00022 -0.00022 -6.57181 X27 -7.21659 0.00000 0.00000 -0.00016 -0.00015 -7.21674 Y27 2.23244 0.00000 0.00000 -0.00009 -0.00011 2.23233 Z27 -5.08530 0.00000 0.00000 0.00035 0.00034 -5.08496 X28 -5.19612 0.00000 0.00000 0.00058 0.00060 -5.19553 Y28 -0.25977 0.00000 0.00000 0.00013 0.00011 -0.25966 Z28 -4.12266 0.00000 0.00000 -0.00061 -0.00062 -4.12328 X29 10.24366 0.00000 0.00000 0.00007 0.00007 10.24373 Y29 -0.33508 0.00000 0.00000 0.00019 0.00018 -0.33489 Z29 0.89365 0.00000 0.00000 -0.00083 -0.00080 0.89285 X30 10.87746 0.00000 0.00000 0.00001 0.00001 10.87748 Y30 2.95768 0.00000 0.00000 0.00020 0.00019 2.95787 Z30 1.03367 0.00000 0.00000 -0.00070 -0.00067 1.03299 X31 9.22808 0.00000 0.00000 -0.00018 -0.00018 9.22790 Y31 1.66178 0.00000 0.00000 0.00031 0.00030 1.66208 Z31 -1.59205 0.00000 0.00000 -0.00063 -0.00061 -1.59266 X32 8.11315 0.00000 0.00000 0.00042 0.00041 8.11357 Y32 0.10580 0.00000 0.00000 -0.00010 -0.00011 0.10569 Z32 5.26922 0.00000 0.00000 -0.00063 -0.00061 5.26862 X33 5.42258 0.00000 0.00000 0.00040 0.00039 5.42297 Y33 2.11433 0.00000 0.00000 -0.00018 -0.00019 2.11414 Z33 5.52372 0.00000 0.00000 -0.00029 -0.00027 5.52345 X34 8.52601 0.00000 0.00000 0.00035 0.00034 8.52635 Y34 3.43255 0.00000 0.00000 -0.00009 -0.00010 3.43244 Z34 5.29133 0.00000 0.00000 -0.00047 -0.00045 5.29088 X35 1.21445 0.00000 0.00000 0.00018 0.00018 1.21463 Y35 1.85216 0.00000 0.00000 -0.00015 -0.00016 1.85200 Z35 3.84145 0.00000 0.00000 -0.00009 -0.00008 3.84137 X36 -2.34661 0.00000 0.00000 -0.00014 -0.00013 -2.34675 Y36 -3.98931 0.00000 0.00000 -0.00023 -0.00025 -3.98956 Z36 1.27403 0.00000 0.00000 0.00001 0.00001 1.27404 X37 -0.87777 0.00000 0.00000 0.00012 0.00012 -0.87765 Y37 -3.60471 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PACK, APRIL 1978 Job cpu time: 1 days 16 hours 6 minutes 8.8 seconds. File lengths (MBytes): RWF= 3471 Int= 0 D2E= 0 Chk= 69 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 04:52:47 2013.