Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/80514/Gau-20672.inp" -scrdir="/home/rzepa/run/80514/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20673. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5443833.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcall,ts,noeigentest,cartesian) wb97xd/6-311g(d,p) # scrf=(cp cm,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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1/16; 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=2,72=1,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/6=100,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.91106 -0.26773 1.43538 O -3.37419 -1.48963 0.88086 C -1.97605 0.30871 0.3642 O -2.04535 -0.61593 -0.69195 C 0.34552 0.95946 -0.37851 O 1.57613 1.48958 0.04928 C -0.31204 2.13744 -1.10384 O 0.15865 3.23107 -0.33478 C -1.82649 2.10057 -1.17291 O -2.44795 1.58482 -0.00347 C -4.43444 -0.65305 -1.14018 C -3.03944 -2.75468 -1.11803 C -3.24584 -1.38077 -0.52445 C 1.4963 2.92543 0.03002 C 2.47904 3.43927 -1.01375 C 1.76016 3.48523 1.41181 H -2.3848 -0.48 2.36351 H -3.72937 0.43337 1.6182 H 0.52607 0.12839 -1.05911 H 0.07123 2.20421 -2.12974 H -2.21076 3.11153 -1.30035 H -2.12256 1.502 -2.03838 H -4.27354 -0.52687 -2.21214 H -4.56216 0.33284 -0.69341 H -5.34302 -1.23758 -0.98629 H -2.88012 -2.67432 -2.19404 H -3.92521 -3.36672 -0.94143 H -2.17698 -3.24399 -0.66671 H 3.49031 3.11648 -0.75799 H 2.45655 4.52998 -1.04652 H 2.23207 3.04671 -2.00201 H 2.77585 3.2344 1.72353 H 1.04704 3.05037 2.11067 H 1.65734 4.57259 1.3986 O -0.39057 1.15485 1.95685 C -0.08911 -2.50764 1.22038 C 0.59181 -2.28641 0.0572 C -0.51848 0.49156 0.80717 O 0.02329 -0.57337 1.56392 H -0.00872 -2.10147 -0.82922 C 2.02947 -2.20097 -0.11948 C 2.93726 -2.37146 0.93534 C 2.52311 -1.89285 -1.39283 C 4.29736 -2.23961 0.71264 H 2.57992 -2.6023 1.9307 C 3.88644 -1.75962 -1.61359 H 1.82716 -1.75871 -2.21487 C 4.77622 -1.93243 -0.56042 H 4.99273 -2.37135 1.53394 H 4.2536 -1.51914 -2.60408 H 5.8414 -1.8282 -0.72686 H 0.41346 -2.78666 2.13611 H -1.16612 -2.61925 1.2054 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= 169 maximum allowed number of steps= 318. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911060 -0.267733 1.435375 2 8 0 -3.374185 -1.489626 0.880860 3 6 0 -1.976046 0.308709 0.364203 4 8 0 -2.045351 -0.615929 -0.691947 5 6 0 0.345520 0.959456 -0.378512 6 8 0 1.576126 1.489584 0.049280 7 6 0 -0.312038 2.137437 -1.103845 8 8 0 0.158648 3.231068 -0.334781 9 6 0 -1.826488 2.100569 -1.172908 10 8 0 -2.447948 1.584815 -0.003470 11 6 0 -4.434441 -0.653049 -1.140183 12 6 0 -3.039437 -2.754676 -1.118029 13 6 0 -3.245844 -1.380771 -0.524453 14 6 0 1.496301 2.925429 0.030024 15 6 0 2.479037 3.439270 -1.013751 16 6 0 1.760158 3.485226 1.411811 17 1 0 -2.384800 -0.479999 2.363508 18 1 0 -3.729371 0.433367 1.618196 19 1 0 0.526070 0.128385 -1.059111 20 1 0 0.071226 2.204208 -2.129740 21 1 0 -2.210760 3.111534 -1.300354 22 1 0 -2.122563 1.501999 -2.038384 23 1 0 -4.273539 -0.526874 -2.212140 24 1 0 -4.562158 0.332839 -0.693406 25 1 0 -5.343017 -1.237576 -0.986285 26 1 0 -2.880118 -2.674322 -2.194043 27 1 0 -3.925206 -3.366719 -0.941427 28 1 0 -2.176976 -3.243986 -0.666712 29 1 0 3.490307 3.116479 -0.757985 30 1 0 2.456545 4.529984 -1.046525 31 1 0 2.232066 3.046709 -2.002011 32 1 0 2.775852 3.234402 1.723534 33 1 0 1.047042 3.050365 2.110669 34 1 0 1.657340 4.572589 1.398602 35 8 0 -0.390565 1.154849 1.956849 36 6 0 -0.089107 -2.507637 1.220377 37 6 0 0.591813 -2.286411 0.057200 38 6 0 -0.518480 0.491556 0.807172 39 8 0 0.023288 -0.573374 1.563924 40 1 0 -0.008717 -2.101470 -0.829217 41 6 0 2.029474 -2.200972 -0.119484 42 6 0 2.937260 -2.371456 0.935335 43 6 0 2.523109 -1.892852 -1.392832 44 6 0 4.297358 -2.239607 0.712639 45 1 0 2.579916 -2.602303 1.930699 46 6 0 3.886443 -1.759620 -1.613594 47 1 0 1.827162 -1.758712 -2.214866 48 6 0 4.776222 -1.932432 -0.560420 49 1 0 4.992732 -2.371352 1.533941 50 1 0 4.253599 -1.519138 -2.604077 51 1 0 5.841396 -1.828202 -0.726858 52 1 0 0.413462 -2.786660 2.136110 53 1 0 -1.166115 -2.619254 1.205402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2544695 0.1817552 0.1290290 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2866.5979561704 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2866.5468466815 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32749248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1162 760. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1525 1245. Error on total polarization charges = 0.01352 SCF Done: E(RwB97XD) = -1304.12322628 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.17246444D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.45D+02 6.47D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 3.02D+01 6.39D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 6.61D-01 9.04D-02. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 7.15D-03 8.41D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 6.50D-05 7.34D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 4.30D-07 4.34D-05. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.52D-09 3.47D-06. 53 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.48D-11 2.42D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 8.03D-14 1.95D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 4.78D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1163 with 162 vectors. Isotropic polarizability for W= 0.000000 351.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31684 -19.27320 -19.26701 -19.26483 -19.25910 Alpha occ. eigenvalues -- -19.25482 -19.24786 -10.40059 -10.39866 -10.39135 Alpha occ. eigenvalues -- -10.39128 -10.34665 -10.34386 -10.33907 -10.33671 Alpha occ. eigenvalues -- -10.33516 -10.32568 -10.31538 -10.30564 -10.30488 Alpha occ. eigenvalues -- -10.30328 -10.30018 -10.29968 -10.27892 -10.27392 Alpha occ. eigenvalues -- -10.27115 -10.26629 -1.23135 -1.21003 -1.19420 Alpha occ. eigenvalues -- -1.16183 -1.11077 -1.10514 -1.02477 -0.98378 Alpha occ. eigenvalues -- -0.92192 -0.91777 -0.91451 -0.86505 -0.85362 Alpha occ. eigenvalues -- -0.84866 -0.83776 -0.80837 -0.79873 -0.79335 Alpha occ. eigenvalues -- -0.74640 -0.74302 -0.72932 -0.71677 -0.69120 Alpha occ. eigenvalues -- -0.67943 -0.67549 -0.66583 -0.62994 -0.62557 Alpha occ. eigenvalues -- -0.61754 -0.60965 -0.59046 -0.59006 -0.58376 Alpha occ. eigenvalues -- -0.56857 -0.56324 -0.55727 -0.55273 -0.54662 Alpha occ. eigenvalues -- -0.54300 -0.53895 -0.53676 -0.52239 -0.51832 Alpha occ. eigenvalues -- -0.51622 -0.50572 -0.50247 -0.49021 -0.48876 Alpha occ. eigenvalues -- -0.48279 -0.47973 -0.47769 -0.47597 -0.47393 Alpha occ. eigenvalues -- -0.46442 -0.45925 -0.45556 -0.45117 -0.44948 Alpha occ. eigenvalues -- -0.44529 -0.44250 -0.43863 -0.43504 -0.42855 Alpha occ. eigenvalues -- -0.41733 -0.41617 -0.38839 -0.38125 -0.37230 Alpha occ. eigenvalues -- -0.36582 -0.35935 -0.34823 -0.34655 -0.32907 Alpha occ. eigenvalues -- -0.30608 Alpha virt. eigenvalues -- -0.06239 0.02742 0.04678 0.10540 0.11013 Alpha virt. eigenvalues -- 0.12303 0.12956 0.13520 0.14771 0.15357 Alpha virt. eigenvalues -- 0.15583 0.15944 0.16642 0.16956 0.17098 Alpha virt. eigenvalues -- 0.17522 0.17766 0.17931 0.18848 0.19405 Alpha virt. eigenvalues -- 0.20011 0.20055 0.20604 0.20919 0.21563 Alpha virt. eigenvalues -- 0.21949 0.22140 0.22395 0.22936 0.23407 Alpha virt. eigenvalues -- 0.23652 0.23894 0.24728 0.25160 0.25310 Alpha virt. eigenvalues -- 0.25863 0.25942 0.27095 0.27727 0.28967 Alpha virt. eigenvalues -- 0.29742 0.30506 0.30956 0.31262 0.31596 Alpha virt. eigenvalues -- 0.31990 0.32639 0.33088 0.34011 0.34863 Alpha virt. eigenvalues -- 0.35187 0.35895 0.36303 0.36684 0.36813 Alpha virt. eigenvalues -- 0.38025 0.38454 0.38699 0.39335 0.40426 Alpha virt. eigenvalues -- 0.41274 0.41773 0.42584 0.42933 0.44766 Alpha virt. eigenvalues -- 0.45104 0.45573 0.46041 0.46889 0.47908 Alpha virt. eigenvalues -- 0.48095 0.48631 0.48670 0.49177 0.49787 Alpha virt. eigenvalues -- 0.50047 0.50479 0.51036 0.51478 0.51648 Alpha virt. eigenvalues -- 0.52071 0.52506 0.52836 0.53458 0.53656 Alpha virt. eigenvalues -- 0.54542 0.54745 0.56425 0.56799 0.56869 Alpha virt. eigenvalues -- 0.57999 0.58235 0.58280 0.59151 0.59852 Alpha virt. eigenvalues -- 0.60549 0.60897 0.61138 0.61730 0.63017 Alpha virt. eigenvalues -- 0.63313 0.63889 0.64203 0.64476 0.65158 Alpha virt. eigenvalues -- 0.65618 0.65923 0.66382 0.66523 0.67040 Alpha virt. eigenvalues -- 0.67601 0.67709 0.67946 0.68157 0.68665 Alpha virt. eigenvalues -- 0.68786 0.69502 0.69778 0.69977 0.70086 Alpha virt. eigenvalues -- 0.71061 0.71432 0.71616 0.72114 0.72578 Alpha virt. eigenvalues -- 0.73230 0.73460 0.73919 0.75683 0.76340 Alpha virt. eigenvalues -- 0.76708 0.76869 0.78316 0.78854 0.79024 Alpha virt. eigenvalues -- 0.79677 0.80621 0.81743 0.82056 0.82353 Alpha virt. eigenvalues -- 0.83943 0.84303 0.86641 0.87380 0.88491 Alpha virt. eigenvalues -- 0.89769 0.90342 0.90475 0.91554 0.92358 Alpha virt. eigenvalues -- 0.93169 0.93360 0.94099 0.95232 0.96106 Alpha virt. eigenvalues -- 0.96781 0.97580 0.97996 0.98961 1.00541 Alpha virt. eigenvalues -- 1.01056 1.01249 1.01547 1.02542 1.03199 Alpha virt. eigenvalues -- 1.04919 1.06334 1.06739 1.08453 1.09327 Alpha virt. eigenvalues -- 1.09945 1.10752 1.11964 1.12320 1.13257 Alpha virt. eigenvalues -- 1.14099 1.14376 1.15189 1.15958 1.16885 Alpha virt. eigenvalues -- 1.17860 1.18336 1.19601 1.20687 1.21203 Alpha virt. eigenvalues -- 1.21589 1.22553 1.23592 1.25145 1.26354 Alpha virt. eigenvalues -- 1.27244 1.27535 1.29179 1.31445 1.32399 Alpha virt. eigenvalues -- 1.32702 1.33468 1.35619 1.36092 1.36882 Alpha virt. eigenvalues -- 1.37272 1.40744 1.40928 1.42965 1.43563 Alpha virt. eigenvalues -- 1.45418 1.45989 1.46689 1.47359 1.48129 Alpha virt. eigenvalues -- 1.49588 1.50416 1.51106 1.51282 1.51880 Alpha virt. eigenvalues -- 1.52587 1.53947 1.54448 1.54492 1.54842 Alpha virt. eigenvalues -- 1.55173 1.55878 1.56535 1.56847 1.57868 Alpha virt. eigenvalues -- 1.58138 1.58983 1.59232 1.59586 1.60063 Alpha virt. eigenvalues -- 1.60722 1.61679 1.62201 1.63177 1.63198 Alpha virt. eigenvalues -- 1.63966 1.64517 1.64871 1.65239 1.66263 Alpha virt. eigenvalues -- 1.66453 1.66952 1.67561 1.67667 1.68138 Alpha virt. eigenvalues -- 1.68479 1.69061 1.69347 1.70747 1.70776 Alpha virt. eigenvalues -- 1.71367 1.72489 1.72764 1.73371 1.74747 Alpha virt. eigenvalues -- 1.75301 1.75554 1.76008 1.76694 1.77018 Alpha virt. eigenvalues -- 1.77887 1.78659 1.79077 1.80445 1.81387 Alpha virt. eigenvalues -- 1.82354 1.82613 1.82973 1.84332 1.84795 Alpha virt. eigenvalues -- 1.85030 1.85393 1.85781 1.86086 1.86948 Alpha virt. eigenvalues -- 1.87723 1.88117 1.89506 1.90566 1.91079 Alpha virt. eigenvalues -- 1.91795 1.93170 1.94320 1.94572 1.95198 Alpha virt. eigenvalues -- 1.96562 1.96802 1.97487 1.98247 1.98762 Alpha virt. eigenvalues -- 1.99041 1.99302 1.99797 2.00238 2.00607 Alpha virt. eigenvalues -- 2.00899 2.01266 2.01937 2.02829 2.02901 Alpha virt. eigenvalues -- 2.03046 2.05186 2.05484 2.06783 2.07347 Alpha virt. eigenvalues -- 2.07777 2.09631 2.11618 2.14128 2.14269 Alpha virt. eigenvalues -- 2.15300 2.16941 2.17225 2.18049 2.19750 Alpha virt. eigenvalues -- 2.21192 2.22272 2.23564 2.24265 2.25656 Alpha virt. eigenvalues -- 2.26277 2.26875 2.27459 2.29249 2.30011 Alpha virt. eigenvalues -- 2.31985 2.33846 2.34030 2.34892 2.35282 Alpha virt. eigenvalues -- 2.36607 2.37733 2.38308 2.39676 2.40805 Alpha virt. eigenvalues -- 2.41724 2.41883 2.42434 2.43286 2.44811 Alpha virt. eigenvalues -- 2.45459 2.45786 2.47292 2.48544 2.49486 Alpha virt. eigenvalues -- 2.51069 2.51211 2.52472 2.53090 2.54211 Alpha virt. eigenvalues -- 2.55456 2.56356 2.57058 2.57697 2.60135 Alpha virt. eigenvalues -- 2.60832 2.61430 2.61799 2.62162 2.63189 Alpha virt. eigenvalues -- 2.63509 2.63952 2.64703 2.64982 2.65169 Alpha virt. eigenvalues -- 2.66133 2.66982 2.67324 2.68310 2.68712 Alpha virt. eigenvalues -- 2.68978 2.70524 2.70923 2.71299 2.71684 Alpha virt. eigenvalues -- 2.72589 2.73206 2.73684 2.74798 2.75447 Alpha virt. eigenvalues -- 2.75935 2.76812 2.78864 2.79548 2.80424 Alpha virt. eigenvalues -- 2.82703 2.83387 2.84463 2.85938 2.86046 Alpha virt. eigenvalues -- 2.86547 2.88232 2.88854 2.89841 2.91817 Alpha virt. eigenvalues -- 2.92337 2.93105 2.93453 2.94180 2.95351 Alpha virt. eigenvalues -- 2.96671 2.96985 2.97841 2.99107 2.99454 Alpha virt. eigenvalues -- 3.00166 3.01935 3.02766 3.03893 3.04490 Alpha virt. eigenvalues -- 3.05699 3.07238 3.07687 3.08390 3.10043 Alpha virt. eigenvalues -- 3.11328 3.11943 3.13887 3.15549 3.16219 Alpha virt. eigenvalues -- 3.17590 3.18622 3.19312 3.20687 3.20967 Alpha virt. eigenvalues -- 3.21585 3.24192 3.24548 3.26745 3.27547 Alpha virt. eigenvalues -- 3.27928 3.30034 3.30638 3.30772 3.32931 Alpha virt. eigenvalues -- 3.33803 3.34993 3.35489 3.37815 3.38685 Alpha virt. eigenvalues -- 3.40158 3.42114 3.43438 3.45029 3.45452 Alpha virt. eigenvalues -- 3.47132 3.48917 3.50950 3.52532 3.54329 Alpha virt. eigenvalues -- 3.56433 3.56916 3.58075 3.61713 3.63755 Alpha virt. eigenvalues -- 3.69527 3.75595 3.76505 3.86282 3.87034 Alpha virt. eigenvalues -- 3.87657 3.87897 3.89053 3.90209 3.91452 Alpha virt. eigenvalues -- 3.92726 3.92963 3.94834 3.95135 3.99174 Alpha virt. eigenvalues -- 4.00917 4.05306 4.06292 4.09905 4.10286 Alpha virt. eigenvalues -- 4.11668 4.13060 4.14357 4.19577 4.21963 Alpha virt. eigenvalues -- 4.22362 4.23138 4.24068 4.26607 4.27634 Alpha virt. eigenvalues -- 4.30845 4.34374 4.38313 4.38677 4.43891 Alpha virt. eigenvalues -- 4.44581 4.55967 4.92807 5.03522 5.08936 Alpha virt. eigenvalues -- 5.13228 5.14336 5.16616 5.19021 5.20139 Alpha virt. eigenvalues -- 5.24676 5.27938 5.33806 5.41439 5.41578 Alpha virt. eigenvalues -- 5.44483 5.49648 5.53763 5.64810 5.69223 Alpha virt. eigenvalues -- 5.79499 5.85550 5.93501 5.97186 23.64327 Alpha virt. eigenvalues -- 23.75176 23.80064 23.80987 23.85943 23.95367 Alpha virt. eigenvalues -- 23.95634 23.97681 24.00018 24.03314 24.04515 Alpha virt. eigenvalues -- 24.05277 24.05475 24.06846 24.08458 24.08798 Alpha virt. eigenvalues -- 24.18836 24.23424 24.25059 24.32076 49.99390 Alpha virt. eigenvalues -- 50.06033 50.07273 50.08220 50.11801 50.12935 Alpha virt. eigenvalues -- 50.14902 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.033555 2 O -0.380359 3 C 0.079432 4 O -0.370306 5 C 0.013835 6 O -0.386844 7 C -0.045048 8 O -0.380684 9 C 0.020545 10 O -0.374283 11 C -0.240470 12 C -0.274180 13 C 0.112525 14 C 0.146817 15 C -0.242714 16 C -0.265691 17 H 0.154927 18 H 0.149338 19 H 0.159333 20 H 0.151465 21 H 0.144621 22 H 0.147657 23 H 0.135781 24 H 0.129239 25 H 0.133273 26 H 0.140796 27 H 0.141811 28 H 0.129316 29 H 0.127567 30 H 0.125175 31 H 0.119480 32 H 0.121784 33 H 0.129228 34 H 0.123065 35 O -0.395423 36 C -0.134768 37 C -0.143078 38 C 0.441909 39 O -0.318812 40 H 0.170943 41 C -0.045389 42 C -0.077191 43 C -0.092280 44 C -0.123706 45 H 0.133191 46 C -0.120846 47 H 0.142276 48 C -0.101017 49 H 0.137039 50 H 0.137094 51 H 0.139163 52 H 0.173184 53 H 0.167726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337820 2 O -0.380359 3 C 0.079432 4 O -0.370306 5 C 0.173168 6 O -0.386844 7 C 0.106417 8 O -0.380684 9 C 0.312822 10 O -0.374283 11 C 0.157823 12 C 0.137744 13 C 0.112525 14 C 0.146817 15 C 0.129508 16 C 0.108386 35 O -0.395423 36 C 0.206141 37 C 0.027865 38 C 0.441909 39 O -0.318812 41 C -0.045389 42 C 0.055999 43 C 0.049996 44 C 0.013334 46 C 0.016248 48 C 0.038146 APT charges: 1 1 C 0.463854 2 O -0.975862 3 C 0.942314 4 O -1.088546 5 C 0.428620 6 O -1.008927 7 C 0.543109 8 O -1.030063 9 C 0.604633 10 O -1.045636 11 C -0.104689 12 C -0.045171 13 C 1.244990 14 C 1.227706 15 C -0.067478 16 C -0.082395 17 H 0.043903 18 H -0.033416 19 H 0.007553 20 H -0.087907 21 H -0.011562 22 H -0.023898 23 H 0.006098 24 H 0.032684 25 H -0.002380 26 H 0.014136 27 H 0.011535 28 H 0.006694 29 H 0.001194 30 H -0.010564 31 H -0.004554 32 H -0.000456 33 H 0.071549 34 H -0.006424 35 O -1.447047 36 C -0.665149 37 C 0.500261 38 C 0.557648 39 O 0.872783 40 H 0.081969 41 C -0.272948 42 C 0.019777 43 C 0.019773 44 C -0.132962 45 H 0.070817 46 C -0.110156 47 H 0.063891 48 C 0.004327 49 H 0.045926 50 H 0.047663 51 H 0.049917 52 H 0.117752 53 H 0.155115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.474341 2 O -0.975862 3 C 0.942314 4 O -1.088546 5 C 0.436172 6 O -1.008927 7 C 0.455202 8 O -1.030063 9 C 0.569173 10 O -1.045636 11 C -0.068286 12 C -0.012806 13 C 1.244990 14 C 1.227706 15 C -0.081403 16 C -0.017725 35 O -1.447047 36 C -0.392283 37 C 0.582230 38 C 0.557648 39 O 0.872783 41 C -0.272948 42 C 0.090594 43 C 0.083664 44 C -0.087036 46 C -0.062493 48 C 0.054245 Electronic spatial extent (au): = 8953.3698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5666 Y= -4.7092 Z= -6.1356 Tot= 7.8915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.3480 YY= -155.9636 ZZ= -152.7561 XY= 0.5453 XZ= 5.4918 YZ= -7.6575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0079 YY= -6.6077 ZZ= -3.4002 XY= 0.5453 XZ= 5.4918 YZ= -7.6575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.2572 YYY= 19.0142 ZZZ= -16.9360 XYY= 0.5719 XXY= -16.9835 XXZ= -22.0986 XZZ= 1.6476 YZZ= -11.7434 YYZ= 0.8460 XYZ= -12.1349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5705.9839 YYYY= -4323.3355 ZZZZ= -1254.9711 XXXY= -81.2383 XXXZ= 57.1747 YYYX= 173.1385 YYYZ= -57.0090 ZZZX= -9.9270 ZZZY= -50.3740 XXYY= -1725.4564 XXZZ= -1177.4021 YYZZ= -888.1184 XXYZ= 17.5068 YYXZ= 81.7785 ZZXY= -29.1297 N-N= 2.866546846681D+03 E-N=-8.784250114890D+03 KE= 1.299501952808D+03 Exact polarizability: 393.925 -37.951 344.165 -31.307 21.303 316.461 Approx polarizability: 296.891 -23.063 299.821 -23.323 27.981 284.410 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052417 -0.000106244 0.000271478 2 8 0.000043915 0.000087826 0.000332442 3 6 -0.000010764 -0.000005871 0.000073231 4 8 0.000113265 -0.000072632 -0.000080257 5 6 0.000116846 -0.000114796 -0.000117142 6 8 -0.000162427 -0.000112759 0.000115940 7 6 0.000073827 0.000091418 0.000159188 8 8 -0.000011414 0.000059563 -0.000048979 9 6 -0.000039045 0.000338118 0.000258318 10 8 -0.000223274 0.000083480 0.000115194 11 6 -0.000165411 0.000149265 -0.000194654 12 6 -0.000154628 -0.000075459 -0.000182711 13 6 -0.000112387 0.000045154 -0.000002352 14 6 -0.000064229 -0.000023434 -0.000078289 15 6 -0.000004716 -0.000225320 0.000158841 16 6 -0.000223712 0.000001539 -0.000057702 17 1 -0.000093373 0.000021094 -0.000082670 18 1 -0.000010728 -0.000085870 -0.000053947 19 1 0.000020306 0.000122554 0.000105351 20 1 0.000106068 -0.000045732 -0.000188222 21 1 -0.000045137 0.000241614 0.000047381 22 1 0.000071674 -0.000359997 -0.000291491 23 1 0.000025562 -0.000020998 -0.000318112 24 1 -0.000107248 0.000298140 0.000222949 25 1 -0.000176827 -0.000088935 0.000100375 26 1 -0.000045120 0.000020716 -0.000275252 27 1 -0.000039790 0.000001372 -0.000057849 28 1 0.000321497 -0.000214885 0.000192252 29 1 -0.000011346 -0.000035520 -0.000067355 30 1 -0.000086776 0.000313037 -0.000109761 31 1 0.000006609 0.000026817 -0.000115453 32 1 0.000139891 0.000018800 0.000103548 33 1 0.000115518 0.000020152 -0.000180772 34 1 0.000061519 -0.000062975 0.000078355 35 8 -0.000030284 0.000300968 0.000218404 36 6 -0.000850335 0.000177911 -0.001444225 37 6 -0.000992344 -0.000210288 0.001209737 38 6 0.000033360 -0.000047740 -0.000021596 39 8 0.000150346 -0.000260667 0.000084478 40 1 -0.000039406 -0.000056155 -0.000116302 41 6 0.000144489 0.000041951 0.000429928 42 6 0.000902834 -0.000071587 -0.000702122 43 6 0.000238003 -0.000083605 -0.001262093 44 6 0.000422795 0.000060174 0.000735271 45 1 0.000025993 -0.000039439 0.000598098 46 6 -0.000094754 0.000011294 -0.000226516 47 1 0.000202813 0.000019082 0.000168822 48 6 -0.000605432 -0.000128029 0.000490523 49 1 -0.000316537 -0.000025625 -0.000270940 50 1 -0.000065322 -0.000038747 -0.000046343 51 1 0.000410245 0.000066083 -0.000027525 52 1 0.000422917 -0.000045962 0.000447311 53 1 0.000560055 0.000041148 -0.000096789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444225 RMS 0.000294452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14276 0.00002 0.00014 0.00018 0.00049 Eigenvalues --- 0.00085 0.00127 0.00145 0.00152 0.00161 Eigenvalues --- 0.00177 0.00230 0.00262 0.00304 0.00354 Eigenvalues --- 0.00422 0.00517 0.00664 0.00743 0.00839 Eigenvalues --- 0.00863 0.00955 0.01182 0.01435 0.01462 Eigenvalues --- 0.01489 0.01857 0.01898 0.02252 0.02594 Eigenvalues --- 0.02672 0.03004 0.03060 0.03242 0.03439 Eigenvalues --- 0.03471 0.03606 0.04037 0.04406 0.04590 Eigenvalues --- 0.04849 0.05071 0.05113 0.05315 0.05450 Eigenvalues --- 0.05547 0.05636 0.05900 0.05948 0.05992 Eigenvalues --- 0.06246 0.06585 0.06729 0.06758 0.07007 Eigenvalues --- 0.07088 0.07459 0.07582 0.08099 0.08731 Eigenvalues --- 0.08949 0.09334 0.09545 0.09760 0.10270 Eigenvalues --- 0.10296 0.10476 0.10573 0.10610 0.11157 Eigenvalues --- 0.11501 0.11797 0.11935 0.12412 0.12727 Eigenvalues --- 0.12978 0.13229 0.13824 0.14741 0.15144 Eigenvalues --- 0.15721 0.16950 0.17870 0.18449 0.18548 Eigenvalues --- 0.19739 0.19814 0.20592 0.20840 0.21224 Eigenvalues --- 0.21986 0.22383 0.23289 0.23566 0.24428 Eigenvalues --- 0.24727 0.26285 0.27023 0.30212 0.32571 Eigenvalues --- 0.33167 0.36635 0.37722 0.38116 0.41484 Eigenvalues --- 0.43864 0.46053 0.46844 0.49485 0.49613 Eigenvalues --- 0.51229 0.53551 0.55822 0.57124 0.58053 Eigenvalues --- 0.60105 0.62024 0.62989 0.63527 0.66765 Eigenvalues --- 0.68459 0.69246 0.72459 0.74928 0.75699 Eigenvalues --- 0.76061 0.78529 0.79044 0.79518 0.80934 Eigenvalues --- 0.81322 0.83891 0.84112 0.84510 0.84932 Eigenvalues --- 0.85805 0.85925 0.86911 0.87736 0.88438 Eigenvalues --- 0.89449 0.90130 0.91519 0.93549 0.93710 Eigenvalues --- 1.00194 1.01374 1.03336 1.10813 1.13940 Eigenvalues --- 1.27921 1.30655 1.32704 Eigenvectors required to have negative eigenvalues: Y39 Y36 Z39 Y35 Z38 1 0.73157 -0.39782 0.31541 -0.26774 -0.20930 Z36 Y37 X35 Z35 X39 1 -0.14958 -0.12844 0.11515 0.09716 -0.08955 RFO step: Lambda0=6.516518977D-09 Lambda=-1.28216351D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 TrRot= 0.000707 -0.000810 0.000805 -0.312301 -0.000106 0.312437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.50111 0.00005 0.00000 0.00584 0.00635 -5.49476 Y1 -0.50594 -0.00011 0.00000 -0.01931 -0.02078 -0.52672 Z1 2.71247 0.00027 0.00000 0.00995 0.01022 2.72268 X2 -6.37629 0.00004 0.00000 0.00291 0.00384 -6.37245 Y2 -2.81499 0.00009 0.00000 -0.01187 -0.01348 -2.82847 Z2 1.66458 0.00033 0.00000 -0.00440 -0.00415 1.66044 X3 -3.73419 -0.00001 0.00000 -0.00403 -0.00347 -3.73765 Y3 0.58338 -0.00001 0.00000 -0.00207 -0.00337 0.58001 Z3 0.68824 0.00007 0.00000 0.01010 0.01051 0.69875 X4 -3.86515 0.00011 0.00000 -0.01006 -0.00907 -3.87422 Y4 -1.16394 -0.00007 0.00000 0.01157 0.01019 -1.15374 Z4 -1.30759 -0.00008 0.00000 -0.00161 -0.00116 -1.30875 X5 0.65294 0.00012 0.00000 -0.01349 -0.01296 0.63998 Y5 1.81311 -0.00011 0.00000 0.00564 0.00489 1.81800 Z5 -0.71528 -0.00012 0.00000 -0.00847 -0.00766 -0.72295 X6 2.97845 -0.00016 0.00000 -0.00876 -0.00844 2.97000 Y6 2.81491 -0.00011 0.00000 0.00278 0.00237 2.81728 Z6 0.09313 0.00012 0.00000 -0.01876 -0.01775 0.07537 X7 -0.58967 0.00007 0.00000 -0.02297 -0.02260 -0.61227 Y7 4.03917 0.00009 0.00000 0.01151 0.01055 4.04972 Z7 -2.08596 0.00016 0.00000 0.00833 0.00894 -2.07703 X8 0.29980 -0.00001 0.00000 -0.01216 -0.01222 0.28758 Y8 6.10583 0.00006 0.00000 0.00591 0.00511 6.11095 Z8 -0.63264 -0.00005 0.00000 0.00927 0.00990 -0.62274 X9 -3.45156 -0.00004 0.00000 -0.02431 -0.02392 -3.47548 Y9 3.96950 0.00034 0.00000 0.01444 0.01309 3.98259 Z9 -2.21647 0.00026 0.00000 0.02789 0.02822 -2.18826 X10 -4.62595 -0.00022 0.00000 -0.01038 -0.01008 -4.63603 Y10 2.99487 0.00008 0.00000 0.00185 0.00041 2.99528 Z10 -0.00656 0.00012 0.00000 0.03017 0.03041 0.02385 X11 -8.37988 -0.00017 0.00000 -0.01634 -0.01526 -8.39514 Y11 -1.23408 0.00015 0.00000 0.02041 0.01839 -1.21569 Z11 -2.15463 -0.00019 0.00000 0.01776 0.01776 -2.13687 X12 -5.74370 -0.00015 0.00000 -0.01378 -0.01215 -5.75586 Y12 -5.20558 -0.00008 0.00000 0.02007 0.01842 -5.18717 Z12 -2.11277 -0.00018 0.00000 -0.02998 -0.02959 -2.14235 X13 -6.13376 -0.00011 0.00000 -0.00970 -0.00855 -6.14230 Y13 -2.60928 0.00005 0.00000 0.01031 0.00864 -2.60064 Z13 -0.99107 0.00000 0.00000 -0.00452 -0.00425 -0.99532 X14 2.82760 -0.00006 0.00000 -0.00701 -0.00706 2.82054 Y14 5.52826 -0.00002 0.00000 0.00303 0.00260 5.53086 Z14 0.05674 -0.00008 0.00000 -0.01313 -0.01222 0.04452 X15 4.68470 0.00000 0.00000 -0.02395 -0.02393 4.66077 Y15 6.49928 -0.00023 0.00000 0.00738 0.00714 6.50642 Z15 -1.91571 0.00016 0.00000 -0.02698 -0.02592 -1.94163 X16 3.32622 -0.00022 0.00000 0.01499 0.01454 3.34075 Y16 6.58612 0.00000 0.00000 -0.00436 -0.00463 6.58149 Z16 2.66794 -0.00006 0.00000 -0.01456 -0.01363 2.65431 X17 -4.50662 -0.00009 0.00000 0.01320 0.01358 -4.49303 Y17 -0.90707 0.00002 0.00000 -0.03201 -0.03328 -0.94035 Z17 4.46638 -0.00008 0.00000 0.00268 0.00306 4.46944 X18 -7.04749 -0.00001 0.00000 0.00583 0.00612 -7.04137 Y18 0.81894 -0.00009 0.00000 -0.02375 -0.02541 0.79353 Z18 3.05795 -0.00005 0.00000 0.02634 0.02641 3.08436 X19 0.99413 0.00002 0.00000 -0.02166 -0.02078 0.97334 Y19 0.24261 0.00012 0.00000 0.01054 0.00980 0.25241 Z19 -2.00143 0.00011 0.00000 -0.01654 -0.01564 -2.01707 X20 0.13460 0.00011 0.00000 -0.03639 -0.03584 0.09876 Y20 4.16535 -0.00005 0.00000 0.01771 0.01678 4.18213 Z20 -4.02463 -0.00019 0.00000 0.00337 0.00405 -4.02057 X21 -4.17773 -0.00005 0.00000 -0.02448 -0.02433 -4.20206 Y21 5.87995 0.00024 0.00000 0.01673 0.01527 5.89522 Z21 -2.45731 0.00005 0.00000 0.04405 0.04424 -2.41307 X22 -4.01106 0.00007 0.00000 -0.03474 -0.03404 -4.04510 Y22 2.83837 -0.00036 0.00000 0.02277 0.02129 2.85966 Z22 -3.85199 -0.00029 0.00000 0.02489 0.02519 -3.82679 X23 -8.07582 0.00003 0.00000 -0.02747 -0.02622 -8.10204 Y23 -0.99565 -0.00002 0.00000 0.03615 0.03411 -0.96153 Z23 -4.18034 -0.00032 0.00000 0.01747 0.01749 -4.16285 X24 -8.62123 -0.00011 0.00000 -0.01312 -0.01238 -8.63360 Y24 0.62898 0.00030 0.00000 0.01362 0.01160 0.64057 Z24 -1.31035 0.00022 0.00000 0.03485 0.03477 -1.27558 X25 -10.09684 -0.00018 0.00000 -0.01446 -0.01326 -10.11010 Y25 -2.33868 -0.00009 0.00000 0.01711 0.01488 -2.32380 Z25 -1.86381 0.00010 0.00000 0.01889 0.01875 -1.84506 X26 -5.44263 -0.00005 0.00000 -0.02814 -0.02633 -5.46897 Y26 -5.05374 0.00002 0.00000 0.03883 0.03715 -5.01659 Z26 -4.14614 -0.00028 0.00000 -0.03108 -0.03066 -4.17681 X27 -7.41756 -0.00004 0.00000 -0.01006 -0.00831 -7.42588 Y27 -6.36217 0.00000 0.00000 0.01479 0.01292 -6.34926 Z27 -1.77904 -0.00006 0.00000 -0.02933 -0.02907 -1.80811 X28 -4.11389 0.00032 0.00000 -0.00577 -0.00411 -4.11800 Y28 -6.13025 -0.00021 0.00000 0.01497 0.01356 -6.11668 Z28 -1.25990 0.00019 0.00000 -0.04896 -0.04837 -1.30827 X29 6.59572 -0.00001 0.00000 -0.01912 -0.01906 6.57666 Y29 5.88929 -0.00004 0.00000 0.00885 0.00888 5.89818 Z29 -1.43238 -0.00007 0.00000 -0.04444 -0.04316 -1.47554 X30 4.64220 -0.00009 0.00000 -0.02760 -0.02785 4.61435 Y30 8.56043 0.00031 0.00000 0.00791 0.00766 8.56809 Z30 -1.97765 -0.00011 0.00000 -0.02422 -0.02323 -2.00088 X31 4.21799 0.00001 0.00000 -0.03833 -0.03802 4.17997 Y31 5.75745 0.00003 0.00000 0.01026 0.00989 5.76734 Z31 -3.78325 -0.00012 0.00000 -0.02470 -0.02366 -3.80691 X32 5.24560 0.00014 0.00000 0.01972 0.01928 5.26488 Y32 6.11213 0.00002 0.00000 -0.00637 -0.00636 6.10577 Z32 3.25701 0.00010 0.00000 -0.03075 -0.02961 3.22740 X33 1.97862 0.00012 0.00000 0.02551 0.02504 2.00366 Y33 5.76435 0.00002 0.00000 -0.00894 -0.00935 5.75500 Z33 3.98859 -0.00018 0.00000 -0.00710 -0.00628 3.98230 X34 3.13192 0.00006 0.00000 0.01520 0.01448 3.14640 Y34 8.64094 -0.00006 0.00000 -0.00437 -0.00467 8.63627 Z34 2.64297 0.00008 0.00000 -0.00549 -0.00465 2.63832 X35 -0.73806 -0.00003 0.00000 0.01028 0.01032 -0.72774 Y35 2.18235 0.00030 0.00000 -0.01111 -0.01190 2.17045 Z35 3.69791 0.00022 0.00000 0.00181 0.00247 3.70038 X36 -0.16839 -0.00085 0.00000 -0.00090 0.00022 -0.16817 Y36 -4.73875 0.00018 0.00000 -0.00454 -0.00530 -4.74405 Z36 2.30618 -0.00144 0.00000 -0.03258 -0.03164 2.27454 X37 1.11836 -0.00099 0.00000 0.01636 0.01764 1.13600 Y37 -4.32069 -0.00021 0.00000 0.00001 -0.00065 -4.32134 Z37 0.10809 0.00121 0.00000 -0.02031 -0.01925 0.08884 X38 -0.97979 0.00003 0.00000 -0.00007 0.00036 -0.97942 Y38 0.92891 -0.00005 0.00000 -0.00342 -0.00431 0.92459 Z38 1.52533 -0.00002 0.00000 -0.00206 -0.00138 1.52395 X39 0.04401 0.00015 0.00000 0.00915 0.00971 0.05371 Y39 -1.08352 -0.00026 0.00000 -0.00741 -0.00812 -1.09164 Z39 2.95539 0.00008 0.00000 -0.01484 -0.01400 2.94139 X40 -0.01647 -0.00004 0.00000 0.02997 0.03138 0.01490 Y40 -3.97120 -0.00006 0.00000 0.00091 0.00005 -3.97116 Z40 -1.56699 -0.00012 0.00000 -0.02979 -0.02886 -1.59585 X41 3.83515 0.00014 0.00000 0.02075 0.02204 3.85719 Y41 -4.15923 0.00004 0.00000 -0.00443 -0.00473 -4.16396 Z41 -0.22579 0.00043 0.00000 -0.00053 0.00080 -0.22499 X42 5.55062 0.00090 0.00000 0.00507 0.00620 5.55682 Y42 -4.48140 -0.00007 0.00000 0.02146 0.02146 -4.45994 Z42 1.76753 -0.00070 0.00000 0.01788 0.01939 1.78692 X43 4.76799 0.00024 0.00000 0.04171 0.04317 4.81116 Y43 -3.57697 -0.00008 0.00000 -0.03916 -0.03940 -3.61637 Z43 -2.63207 -0.00126 0.00000 -0.00207 -0.00067 -2.63274 X44 8.12083 0.00042 0.00000 0.00872 0.00986 8.13069 Y44 -4.23224 0.00006 0.00000 0.01424 0.01457 -4.21767 Z44 1.34669 0.00074 0.00000 0.03744 0.03920 1.38589 X45 4.87533 0.00003 0.00000 -0.01026 -0.00926 4.86607 Y45 -4.91764 -0.00004 0.00000 0.05245 0.05242 -4.86522 Z45 3.64849 0.00060 0.00000 0.02053 0.02199 3.67048 X46 7.34431 -0.00009 0.00000 0.04572 0.04719 7.39150 Y46 -3.32520 0.00001 0.00000 -0.04897 -0.04888 -3.37408 Z46 -3.04925 -0.00023 0.00000 0.01692 0.01858 -3.03067 X47 3.45284 0.00020 0.00000 0.05553 0.05712 3.50995 Y47 -3.32348 0.00002 0.00000 -0.05758 -0.05805 -3.38153 Z47 -4.18549 0.00017 0.00000 -0.01613 -0.01486 -4.20035 X48 9.02575 -0.00061 0.00000 0.02853 0.02984 9.05559 Y48 -3.65177 -0.00013 0.00000 -0.02143 -0.02104 -3.67281 Z48 -1.05904 0.00049 0.00000 0.03657 0.03840 -1.02064 X49 9.43490 -0.00032 0.00000 -0.00568 -0.00467 9.43023 Y49 -4.48121 -0.00003 0.00000 0.03527 0.03583 -4.44538 Z49 2.89873 -0.00027 0.00000 0.05209 0.05399 2.95272 X50 8.03814 -0.00007 0.00000 0.06204 0.06364 8.10177 Y50 -2.87075 -0.00004 0.00000 -0.07705 -0.07692 -2.94768 Z50 -4.92099 -0.00005 0.00000 0.01613 0.01784 -4.90315 X51 11.03864 0.00041 0.00000 0.03187 0.03318 11.07182 Y51 -3.45480 0.00007 0.00000 -0.02639 -0.02574 -3.48055 Z51 -1.37356 -0.00003 0.00000 0.05049 0.05252 -1.32105 X52 0.78133 0.00042 0.00000 -0.01279 -0.01177 0.76956 Y52 -5.26602 -0.00005 0.00000 -0.01197 -0.01255 -5.27857 Z52 4.03666 0.00045 0.00000 -0.02722 -0.02616 4.01050 X53 -2.20364 0.00056 0.00000 -0.00030 0.00085 -2.20279 Y53 -4.94967 0.00004 0.00000 0.00006 -0.00098 -4.95065 Z53 2.27788 -0.00010 0.00000 -0.04837 -0.04762 2.23026 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.076924 0.001800 NO RMS Displacement 0.023770 0.001200 NO Predicted change in Energy=-5.719201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904827 -0.300743 1.442503 2 8 0 -3.360460 -1.522074 0.880328 3 6 0 -1.980441 0.292397 0.370899 4 8 0 -2.046631 -0.625193 -0.691710 5 6 0 0.330378 0.965459 -0.383199 6 8 0 1.559668 1.503493 0.038382 7 6 0 -0.341906 2.141611 -1.098719 8 8 0 0.126604 3.235681 -0.329143 9 6 0 -1.856790 2.094543 -1.156273 10 8 0 -2.465895 1.566968 0.014658 11 6 0 -4.439060 -0.676071 -1.127865 12 6 0 -3.026413 -2.766962 -1.132783 13 6 0 -3.240823 -1.400061 -0.525100 14 6 0 1.469602 2.938822 0.022670 15 6 0 2.438524 3.462877 -1.029007 16 6 0 1.741842 3.496356 1.403683 17 1 0 -2.372274 -0.515920 2.366303 18 1 0 -3.728399 0.391565 1.634873 19 1 0 0.512506 0.138615 -1.068491 20 1 0 0.032906 2.214937 -2.127500 21 1 0 -2.249098 3.103744 -1.274520 22 1 0 -2.154431 1.498355 -2.023313 23 1 0 -4.285927 -0.539996 -2.200046 24 1 0 -4.572347 0.305058 -0.671601 25 1 0 -5.341939 -1.269426 -0.972875 26 1 0 -2.876232 -2.675137 -2.209465 27 1 0 -3.905275 -3.388709 -0.955371 28 1 0 -2.155580 -3.252374 -0.692350 29 1 0 3.455012 3.148664 -0.783369 30 1 0 2.405601 4.553660 -1.059920 31 1 0 2.186224 3.070211 -2.015996 32 1 0 2.762201 3.252284 1.705966 33 1 0 1.038258 3.053346 2.106878 34 1 0 1.630689 4.582887 1.395729 35 8 0 -0.392745 1.145559 1.958227 36 6 0 -0.069371 -2.510784 1.202049 37 6 0 0.618029 -2.281400 0.044914 38 6 0 -0.521901 0.485715 0.806374 39 8 0 0.033596 -0.577306 1.555568 40 1 0 0.022592 -2.100292 -0.846000 41 6 0 2.057196 -2.187069 -0.122384 42 6 0 2.958698 -2.337221 0.941430 43 6 0 2.558673 -1.892974 -1.396836 44 6 0 4.319529 -2.198545 0.728077 45 1 0 2.595691 -2.554843 1.938403 46 6 0 3.922928 -1.754260 -1.608554 47 1 0 1.868451 -1.773651 -2.225734 48 6 0 4.805636 -1.906012 -0.545718 49 1 0 5.008839 -2.314100 1.556561 50 1 0 4.296189 -1.525382 -2.599669 51 1 0 5.871632 -1.796068 -0.705578 52 1 0 0.429802 -2.790190 2.120140 53 1 0 -1.145198 -2.628321 1.179512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2543722 0.1811500 0.1286389 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2864.8806229854 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2864.8296023513 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000176 -0.000358 -0.003945 Ang= -0.45 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32729427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3283 1878. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3257 312. Error on total polarization charges = 0.01352 SCF Done: E(RwB97XD) = -1304.12327569 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.17747807D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.44D+02 6.41D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 2.98D+01 6.26D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 6.52D-01 9.08D-02. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 7.05D-03 8.18D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 6.39D-05 7.15D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 4.21D-07 4.30D-05. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.47D-09 3.48D-06. 54 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.45D-11 2.40D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 7.87D-14 1.85D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 4.64D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 9.31D-15 Solved reduced A of dimension 1164 with 162 vectors. Isotropic polarizability for W= 0.000000 351.62 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017782 -0.000044472 0.000111527 2 8 0.000012496 0.000051454 0.000105797 3 6 -0.000017088 -0.000001515 0.000028092 4 8 0.000023300 -0.000000504 -0.000015472 5 6 0.000038077 -0.000052100 -0.000057236 6 8 -0.000078627 -0.000047231 0.000015804 7 6 0.000044946 0.000048304 0.000077832 8 8 0.000025510 0.000012796 -0.000012496 9 6 -0.000019355 0.000146087 0.000133453 10 8 -0.000086875 0.000025726 0.000019665 11 6 -0.000063295 0.000074227 -0.000089658 12 6 -0.000056515 -0.000008112 -0.000097542 13 6 -0.000049153 0.000020679 0.000009239 14 6 -0.000033124 -0.000012955 -0.000036006 15 6 -0.000005398 -0.000108481 0.000080195 16 6 -0.000090522 -0.000010346 -0.000034024 17 1 -0.000048221 0.000011715 -0.000060503 18 1 0.000009997 -0.000055551 -0.000027313 19 1 0.000007060 0.000055100 0.000070959 20 1 0.000041656 -0.000018473 -0.000063596 21 1 -0.000009869 0.000088928 0.000028211 22 1 0.000028170 -0.000150803 -0.000107606 23 1 0.000008067 -0.000008668 -0.000108137 24 1 -0.000031037 0.000114034 0.000096700 25 1 -0.000078028 -0.000036341 0.000043206 26 1 -0.000029777 0.000011328 -0.000079234 27 1 -0.000018543 0.000004725 -0.000033416 28 1 0.000117792 -0.000074979 0.000067881 29 1 -0.000033148 -0.000008605 -0.000038581 30 1 -0.000040568 0.000139474 -0.000049957 31 1 0.000001227 0.000016622 -0.000033799 32 1 0.000041365 0.000012088 0.000034521 33 1 0.000066620 0.000004830 -0.000084223 34 1 0.000033164 -0.000034314 0.000034918 35 8 -0.000030067 0.000128848 0.000075939 36 6 -0.000369960 0.000087106 -0.000666729 37 6 -0.000428417 -0.000093779 0.000540205 38 6 0.000027925 -0.000023452 0.000005646 39 8 0.000066745 -0.000111728 0.000035575 40 1 0.000002192 -0.000023884 -0.000043179 41 6 0.000121030 0.000029877 0.000161268 42 6 0.000357484 -0.000024755 -0.000333677 43 6 0.000096380 -0.000069004 -0.000488360 44 6 0.000223943 0.000040100 0.000248430 45 1 0.000034335 0.000013631 0.000159518 46 6 0.000002936 -0.000007176 -0.000043170 47 1 0.000108434 0.000003964 0.000124940 48 6 -0.000343489 -0.000076822 0.000252525 49 1 -0.000180406 0.000005148 -0.000180023 50 1 -0.000043640 -0.000046583 0.000074522 51 1 0.000165414 0.000022925 -0.000001209 52 1 0.000173655 -0.000020061 0.000179737 53 1 0.000287421 0.000000975 -0.000031162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666729 RMS 0.000128353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.14265 0.00001 0.00013 0.00021 0.00050 Eigenvalues --- 0.00088 0.00128 0.00150 0.00156 0.00162 Eigenvalues --- 0.00178 0.00232 0.00264 0.00307 0.00348 Eigenvalues --- 0.00420 0.00511 0.00669 0.00732 0.00842 Eigenvalues --- 0.00868 0.00958 0.01183 0.01434 0.01465 Eigenvalues --- 0.01482 0.01861 0.01902 0.02252 0.02601 Eigenvalues --- 0.02667 0.03006 0.03056 0.03243 0.03448 Eigenvalues --- 0.03476 0.03606 0.04036 0.04422 0.04596 Eigenvalues --- 0.04855 0.05071 0.05118 0.05320 0.05452 Eigenvalues --- 0.05547 0.05638 0.05899 0.05956 0.05993 Eigenvalues --- 0.06247 0.06576 0.06723 0.06755 0.06992 Eigenvalues --- 0.07087 0.07465 0.07586 0.08114 0.08730 Eigenvalues --- 0.08930 0.09341 0.09547 0.09761 0.10272 Eigenvalues --- 0.10302 0.10479 0.10572 0.10613 0.11156 Eigenvalues --- 0.11500 0.11796 0.11937 0.12416 0.12729 Eigenvalues --- 0.12977 0.13227 0.13824 0.14749 0.15145 Eigenvalues --- 0.15714 0.16952 0.17862 0.18439 0.18536 Eigenvalues --- 0.19727 0.19807 0.20599 0.20836 0.21227 Eigenvalues --- 0.21973 0.22379 0.23308 0.23559 0.24427 Eigenvalues --- 0.24722 0.26270 0.27013 0.30229 0.32566 Eigenvalues --- 0.33177 0.36620 0.37704 0.38084 0.41466 Eigenvalues --- 0.43869 0.46028 0.46841 0.49440 0.49579 Eigenvalues --- 0.51211 0.53530 0.55789 0.57069 0.58026 Eigenvalues --- 0.60078 0.61961 0.62923 0.63451 0.66734 Eigenvalues --- 0.68416 0.69211 0.72365 0.74778 0.75673 Eigenvalues --- 0.76025 0.78521 0.78976 0.79416 0.80822 Eigenvalues --- 0.81162 0.83841 0.84025 0.84444 0.84893 Eigenvalues --- 0.85732 0.85873 0.86870 0.87648 0.88413 Eigenvalues --- 0.89403 0.90083 0.91512 0.93497 0.93637 Eigenvalues --- 1.00085 1.01296 1.03184 1.10721 1.13877 Eigenvalues --- 1.27971 1.30556 1.32719 Eigenvectors required to have negative eigenvalues: Y39 Y36 Z39 Y35 Z38 1 0.73016 -0.39719 0.31937 -0.26823 -0.20909 Z36 Y37 X35 Z35 X39 1 -0.15091 -0.12835 0.11645 0.09510 -0.08752 RFO step: Lambda0=1.053143878D-09 Lambda=-4.70581676D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 TrRot= 0.000598 -0.000785 0.000719 0.317322 -0.000082 -0.317198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.49476 0.00002 0.00000 0.00557 0.00602 -5.48874 Y1 -0.52672 -0.00004 0.00000 -0.01850 -0.02003 -0.54675 Z1 2.72268 0.00011 0.00000 0.00840 0.00867 2.73136 X2 -6.37245 0.00001 0.00000 0.00211 0.00293 -6.36952 Y2 -2.82847 0.00005 0.00000 -0.01090 -0.01251 -2.84098 Z2 1.66044 0.00011 0.00000 -0.00557 -0.00542 1.65502 X3 -3.73765 -0.00002 0.00000 -0.00322 -0.00275 -3.74040 Y3 0.58001 0.00000 0.00000 -0.00242 -0.00369 0.57632 Z3 0.69875 0.00003 0.00000 0.00929 0.00974 0.70849 X4 -3.87422 0.00002 0.00000 -0.00859 -0.00775 -3.88197 Y4 -1.15374 0.00000 0.00000 0.01073 0.00950 -1.14425 Z4 -1.30875 -0.00002 0.00000 -0.00164 -0.00125 -1.31000 X5 0.63998 0.00004 0.00000 -0.01187 -0.01144 0.62854 Y5 1.81800 -0.00005 0.00000 0.00434 0.00365 1.82165 Z5 -0.72295 -0.00006 0.00000 -0.00700 -0.00618 -0.72913 X6 2.97000 -0.00008 0.00000 -0.00716 -0.00692 2.96308 Y6 2.81728 -0.00005 0.00000 0.00141 0.00098 2.81826 Z6 0.07537 0.00002 0.00000 -0.01711 -0.01609 0.05928 X7 -0.61227 0.00004 0.00000 -0.02035 -0.02009 -0.63236 Y7 4.04972 0.00005 0.00000 0.01008 0.00927 4.05899 Z7 -2.07703 0.00008 0.00000 0.00930 0.01007 -2.06696 X8 0.28758 0.00003 0.00000 -0.01064 -0.01075 0.27683 Y8 6.11095 0.00001 0.00000 0.00411 0.00338 6.11433 Z8 -0.62274 -0.00001 0.00000 0.01153 0.01243 -0.61031 X9 -3.47548 -0.00002 0.00000 -0.02131 -0.02103 -3.49651 Y9 3.98259 0.00015 0.00000 0.01306 0.01189 3.99448 Z9 -2.18826 0.00013 0.00000 0.02684 0.02739 -2.16087 X10 -4.63603 -0.00009 0.00000 -0.00880 -0.00857 -4.64460 Y10 2.99528 0.00003 0.00000 0.00104 -0.00032 2.99496 Z10 0.02385 0.00002 0.00000 0.02816 0.02859 0.05244 X11 -8.39514 -0.00006 0.00000 -0.01334 -0.01242 -8.40756 Y11 -1.21569 0.00007 0.00000 0.01884 0.01708 -1.19861 Z11 -2.13687 -0.00009 0.00000 0.01480 0.01483 -2.12204 X12 -5.75586 -0.00006 0.00000 -0.01191 -0.01050 -5.76636 Y12 -5.18717 -0.00001 0.00000 0.01899 0.01755 -5.16962 Z12 -2.14235 -0.00010 0.00000 -0.02804 -0.02790 -2.17026 X13 -6.14230 -0.00005 0.00000 -0.00823 -0.00724 -6.14954 Y13 -2.60064 0.00002 0.00000 0.00961 0.00809 -2.59255 Z13 -0.99532 0.00001 0.00000 -0.00508 -0.00491 -1.00023 X14 2.82054 -0.00003 0.00000 -0.00592 -0.00601 2.81453 Y14 5.53086 -0.00001 0.00000 0.00157 0.00113 5.53199 Z14 0.04452 -0.00004 0.00000 -0.00992 -0.00884 0.03568 X15 4.66077 -0.00001 0.00000 -0.02219 -0.02224 4.63853 Y15 6.50642 -0.00011 0.00000 0.00714 0.00698 6.51340 Z15 -1.94163 0.00008 0.00000 -0.02224 -0.02099 -1.96262 X16 3.34075 -0.00009 0.00000 0.01503 0.01461 3.35536 Y16 6.58149 -0.00001 0.00000 -0.00668 -0.00712 6.57437 Z16 2.65431 -0.00003 0.00000 -0.01103 -0.00988 2.64443 X17 -4.49303 -0.00005 0.00000 0.01243 0.01280 -4.48023 Y17 -0.94035 0.00001 0.00000 -0.03124 -0.03269 -0.97304 Z17 4.46944 -0.00006 0.00000 0.00129 0.00163 4.47107 X18 -7.04137 0.00001 0.00000 0.00617 0.00643 -7.03494 Y18 0.79353 -0.00006 0.00000 -0.02234 -0.02407 0.76946 Z18 3.08436 -0.00003 0.00000 0.02428 0.02447 3.10883 X19 0.97334 0.00001 0.00000 -0.01938 -0.01866 0.95469 Y19 0.25241 0.00006 0.00000 0.00867 0.00805 0.26047 Z19 -2.01707 0.00007 0.00000 -0.01409 -0.01329 -2.03037 X20 0.09876 0.00004 0.00000 -0.03246 -0.03207 0.06669 Y20 4.18213 -0.00002 0.00000 0.01707 0.01640 4.19853 Z20 -4.02057 -0.00006 0.00000 0.00520 0.00603 -4.01454 X21 -4.20206 -0.00001 0.00000 -0.02085 -0.02080 -4.22286 Y21 5.89522 0.00009 0.00000 0.01521 0.01396 5.90918 Z21 -2.41307 0.00003 0.00000 0.04238 0.04292 -2.37015 X22 -4.04510 0.00003 0.00000 -0.03150 -0.03096 -4.07606 Y22 2.85966 -0.00015 0.00000 0.02203 0.02084 2.88050 Z22 -3.82679 -0.00011 0.00000 0.02381 0.02428 -3.80251 X23 -8.10204 0.00001 0.00000 -0.02222 -0.02118 -8.12322 Y23 -0.96153 -0.00001 0.00000 0.03431 0.03263 -0.92890 Z23 -4.16285 -0.00011 0.00000 0.01524 0.01530 -4.14755 X24 -8.63360 -0.00003 0.00000 -0.01039 -0.00978 -8.64338 Y24 0.64057 0.00011 0.00000 0.01207 0.01025 0.65082 Z24 -1.27558 0.00010 0.00000 0.03080 0.03085 -1.24472 X25 -10.11010 -0.00008 0.00000 -0.01187 -0.01084 -10.12094 Y25 -2.32380 -0.00004 0.00000 0.01597 0.01399 -2.30981 Z25 -1.84506 0.00004 0.00000 0.01402 0.01389 -1.83117 X26 -5.46897 -0.00003 0.00000 -0.02404 -0.02250 -5.49147 Y26 -5.01659 0.00001 0.00000 0.03608 0.03473 -4.98187 Z26 -4.17681 -0.00008 0.00000 -0.02844 -0.02828 -4.20509 X27 -7.42588 -0.00002 0.00000 -0.00864 -0.00712 -7.43299 Y27 -6.34926 0.00000 0.00000 0.01421 0.01255 -6.33670 Z27 -1.80811 -0.00003 0.00000 -0.02821 -0.02823 -1.83634 X28 -4.11800 0.00012 0.00000 -0.00527 -0.00382 -4.12181 Y28 -6.11668 -0.00007 0.00000 0.01459 0.01333 -6.10335 Z28 -1.30827 0.00007 0.00000 -0.04491 -0.04467 -1.35294 X29 6.57666 -0.00003 0.00000 -0.01794 -0.01795 6.55872 Y29 5.89818 -0.00001 0.00000 0.00764 0.00771 5.90588 Z29 -1.47554 -0.00004 0.00000 -0.03953 -0.03814 -1.51369 X30 4.61435 -0.00004 0.00000 -0.02490 -0.02520 4.58915 Y30 8.56809 0.00014 0.00000 0.00754 0.00738 8.57547 Z30 -2.00088 -0.00005 0.00000 -0.01744 -0.01614 -2.01702 X31 4.17997 0.00000 0.00000 -0.03635 -0.03616 4.14381 Y31 5.76734 0.00002 0.00000 0.01162 0.01144 5.77878 Z31 -3.80691 -0.00003 0.00000 -0.02041 -0.01922 -3.82613 X32 5.26488 0.00004 0.00000 0.02001 0.01960 5.28448 Y32 6.10577 0.00001 0.00000 -0.00737 -0.00758 6.09819 Z32 3.22740 0.00003 0.00000 -0.02797 -0.02668 3.20071 X33 2.00366 0.00007 0.00000 0.02645 0.02602 2.02969 Y33 5.75500 0.00000 0.00000 -0.01272 -0.01336 5.74164 Z33 3.98230 -0.00008 0.00000 -0.00359 -0.00257 3.97974 X34 3.14640 0.00003 0.00000 0.01367 0.01300 3.15940 Y34 8.63627 -0.00003 0.00000 -0.00684 -0.00730 8.62897 Z34 2.63832 0.00003 0.00000 -0.00153 -0.00034 2.63798 X35 -0.72774 -0.00003 0.00000 0.00937 0.00941 -0.71833 Y35 2.17045 0.00013 0.00000 -0.01120 -0.01217 2.15828 Z35 3.70038 0.00008 0.00000 0.00217 0.00289 3.70327 X36 -0.16817 -0.00037 0.00000 -0.00004 0.00097 -0.16720 Y36 -4.74405 0.00009 0.00000 -0.00496 -0.00582 -4.74987 Z36 2.27454 -0.00067 0.00000 -0.03016 -0.02958 2.24496 X37 1.13600 -0.00043 0.00000 0.01419 0.01531 1.15131 Y37 -4.32134 -0.00009 0.00000 0.00144 0.00079 -4.32055 Z37 0.08884 0.00054 0.00000 -0.01956 -0.01886 0.06998 X38 -0.97942 0.00003 0.00000 0.00026 0.00062 -0.97880 Y38 0.92459 -0.00002 0.00000 -0.00387 -0.00482 0.91978 Z38 1.52395 0.00001 0.00000 -0.00136 -0.00069 1.52326 X39 0.05371 0.00007 0.00000 0.00798 0.00848 0.06220 Y39 -1.09164 -0.00011 0.00000 -0.00771 -0.00856 -1.10020 Z39 2.94139 0.00004 0.00000 -0.01308 -0.01239 2.92901 X40 0.01490 0.00000 0.00000 0.02573 0.02695 0.04185 Y40 -3.97116 -0.00002 0.00000 0.00182 0.00108 -3.97007 Z40 -1.59585 -0.00004 0.00000 -0.02748 -0.02686 -1.62271 X41 3.85719 0.00012 0.00000 0.01746 0.01859 3.87578 Y41 -4.16396 0.00003 0.00000 -0.00114 -0.00144 -4.16540 Z41 -0.22499 0.00016 0.00000 -0.00186 -0.00094 -0.22593 X42 5.55682 0.00036 0.00000 0.00204 0.00304 5.55986 Y42 -4.45994 -0.00002 0.00000 0.03604 0.03589 -4.42405 Z42 1.78692 -0.00033 0.00000 0.01683 0.01787 1.80479 X43 4.81116 0.00010 0.00000 0.03674 0.03800 4.84916 Y43 -3.61637 -0.00007 0.00000 -0.04563 -0.04575 -3.66212 Z43 -2.63274 -0.00049 0.00000 -0.00481 -0.00380 -2.63654 X44 8.13069 0.00022 0.00000 0.00528 0.00628 8.13697 Y44 -4.21767 0.00004 0.00000 0.02718 0.02736 -4.19031 Z44 1.38589 0.00025 0.00000 0.03382 0.03507 1.42096 X45 4.86607 0.00003 0.00000 -0.01299 -0.01210 4.85398 Y45 -4.86522 0.00001 0.00000 0.07726 0.07697 -4.78825 Z45 3.67048 0.00016 0.00000 0.02047 0.02144 3.69192 X46 7.39150 0.00000 0.00000 0.04039 0.04164 7.43314 Y46 -3.37408 -0.00001 0.00000 -0.05706 -0.05685 -3.43093 Z46 -3.03067 -0.00004 0.00000 0.01177 0.01299 -3.01768 X47 3.50995 0.00011 0.00000 0.04931 0.05066 3.56061 Y47 -3.38153 0.00000 0.00000 -0.07135 -0.07159 -3.45313 Z47 -4.20035 0.00012 0.00000 -0.01865 -0.01774 -4.21810 X48 9.05559 -0.00034 0.00000 0.02419 0.02532 9.08091 Y48 -3.67281 -0.00008 0.00000 -0.02043 -0.02008 -3.69289 Z48 -1.02064 0.00025 0.00000 0.03077 0.03211 -0.98853 X49 9.43023 -0.00018 0.00000 -0.00831 -0.00741 9.42282 Y49 -4.44538 0.00001 0.00000 0.05741 0.05771 -4.38767 Z49 2.95272 -0.00018 0.00000 0.04875 0.05009 3.00281 X50 8.10177 -0.00004 0.00000 0.05593 0.05729 8.15906 Y50 -2.94768 -0.00005 0.00000 -0.09354 -0.09319 -3.04087 Z50 -4.90315 0.00007 0.00000 0.00956 0.01084 -4.89231 X51 11.07182 0.00017 0.00000 0.02702 0.02815 11.09997 Y51 -3.48055 0.00002 0.00000 -0.02718 -0.02656 -3.50711 Z51 -1.32105 0.00000 0.00000 0.04291 0.04441 -1.27664 X52 0.76956 0.00017 0.00000 -0.01038 -0.00944 0.76012 Y52 -5.27857 -0.00002 0.00000 -0.01325 -0.01405 -5.29262 Z52 4.01050 0.00018 0.00000 -0.02649 -0.02585 3.98465 X53 -2.20279 0.00029 0.00000 0.00053 0.00157 -2.20122 Y53 -4.95065 0.00000 0.00000 -0.00192 -0.00303 -4.95368 Z53 2.23026 -0.00003 0.00000 -0.04347 -0.04306 2.18720 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.093192 0.001800 NO RMS Displacement 0.023774 0.001200 NO Predicted change in Energy=-2.423478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898954 -0.328185 1.448807 2 8 0 -3.348957 -1.548751 0.880215 3 6 0 -1.983908 0.278771 0.376739 4 8 0 -2.047827 -0.632895 -0.691107 5 6 0 0.317364 0.969855 -0.387894 6 8 0 1.545938 1.514535 0.027210 7 6 0 -0.367501 2.144218 -1.094975 8 8 0 0.099625 3.238630 -0.325136 9 6 0 -1.882602 2.088895 -1.142200 10 8 0 -2.480790 1.551772 0.030116 11 6 0 -4.442724 -0.695216 -1.116922 12 6 0 -3.015875 -2.776849 -1.144321 13 6 0 -3.236677 -1.415963 -0.525094 14 6 0 1.447246 2.949339 0.014580 15 6 0 2.403398 3.481896 -1.044536 16 6 0 1.727947 3.505173 1.394502 17 1 0 -2.360683 -0.546097 2.368598 18 1 0 -3.726495 0.356866 1.649758 19 1 0 0.500363 0.146060 -1.076607 20 1 0 -0.000324 2.223007 -2.126205 21 1 0 -2.281267 3.096617 -1.252511 22 1 0 -2.182425 1.494993 -2.010311 23 1 0 -4.296004 -0.550625 -2.189042 24 1 0 -4.580425 0.281721 -0.652643 25 1 0 -5.340847 -1.295818 -0.961415 26 1 0 -2.873558 -2.675696 -2.221361 27 1 0 -3.888816 -3.406673 -0.966072 28 1 0 -2.138099 -3.258662 -0.713142 29 1 0 3.424293 3.174690 -0.808564 30 1 0 2.361970 4.572618 -1.073481 31 1 0 2.145459 3.089325 -2.030163 32 1 0 2.752689 3.267538 1.687263 33 1 0 1.033803 3.054897 2.102340 34 1 0 1.609058 4.590863 1.391062 35 8 0 -0.393979 1.138499 1.958754 36 6 0 -0.052531 -2.512863 1.187251 37 6 0 0.640084 -2.276186 0.035127 38 6 0 -0.524515 0.481010 0.805486 39 8 0 0.042446 -0.579959 1.548677 40 1 0 0.048993 -2.099132 -0.859687 41 6 0 2.080265 -2.173982 -0.123824 42 6 0 2.975010 -2.298161 0.949361 43 6 0 2.589510 -1.900749 -1.400346 44 6 0 4.336565 -2.155471 0.744007 45 1 0 2.605823 -2.495881 1.948632 46 6 0 3.954725 -1.759355 -1.604286 47 1 0 1.904806 -1.799867 -2.236181 48 6 0 4.830279 -1.885555 -0.531896 49 1 0 5.019757 -2.250216 1.579999 50 1 0 4.334332 -1.547801 -2.596955 51 1 0 5.896994 -1.772357 -0.686111 52 1 0 0.443644 -2.792999 2.107107 53 1 0 -1.127325 -2.635753 1.158456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2543604 0.1806296 0.1283329 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2863.5822002089 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2863.5312549066 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000245 -0.000314 -0.003286 Ang= 0.38 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32610627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 3277 1877. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 4.92D-15 for 3241 1113. Error on total polarization charges = 0.01353 SCF Done: E(RwB97XD) = -1304.12329261 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.18257978D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.43D+02 6.35D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 2.95D+01 6.15D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 6.45D-01 9.14D-02. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 6.96D-03 8.00D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 6.30D-05 7.02D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 4.15D-07 4.25D-05. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.43D-09 3.56D-06. 54 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.43D-11 2.40D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 7.71D-14 1.74D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 4.52D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1164 with 162 vectors. Isotropic polarizability for W= 0.000000 351.70 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001462 -0.000006030 0.000018828 2 8 -0.000002830 0.000025431 -0.000005495 3 6 -0.000013239 0.000003304 0.000003097 4 8 -0.000009401 0.000030383 0.000008795 5 6 0.000000264 -0.000005113 -0.000020857 6 8 -0.000039820 0.000000025 -0.000027582 7 6 0.000023691 0.000017276 0.000025293 8 8 0.000041308 -0.000013227 0.000004163 9 6 -0.000005798 0.000032599 0.000043768 10 8 -0.000008149 -0.000010492 -0.000016137 11 6 -0.000005918 0.000028239 -0.000024455 12 6 -0.000005021 0.000014606 -0.000031556 13 6 -0.000009196 0.000005018 0.000011232 14 6 -0.000011920 0.000001299 -0.000006979 15 6 0.000002039 -0.000034280 0.000027580 16 6 -0.000012509 -0.000015016 -0.000009497 17 1 -0.000018391 0.000006834 -0.000037668 18 1 0.000017291 -0.000029314 -0.000010643 19 1 0.000020418 0.000011877 0.000019559 20 1 0.000007430 -0.000003426 0.000002059 21 1 0.000009033 0.000003448 0.000010824 22 1 0.000006199 -0.000026951 -0.000005663 23 1 0.000000557 -0.000003043 0.000001330 24 1 0.000006107 0.000008819 0.000019191 25 1 -0.000018056 -0.000005268 0.000008225 26 1 -0.000014470 0.000003835 0.000015728 27 1 -0.000006412 0.000005329 -0.000013520 28 1 -0.000008949 -0.000006248 -0.000000694 29 1 -0.000033095 0.000003098 -0.000014222 30 1 -0.000008564 0.000031616 -0.000010322 31 1 0.000002624 0.000008541 0.000012011 32 1 -0.000013254 0.000007229 -0.000000069 33 1 0.000029703 -0.000001180 -0.000025270 34 1 0.000013489 -0.000015488 0.000010171 35 8 -0.000022465 0.000025278 -0.000001256 36 6 -0.000080198 0.000026103 -0.000175244 37 6 -0.000097433 -0.000029837 0.000131794 38 6 0.000016937 -0.000005286 0.000014341 39 8 0.000020112 -0.000020605 0.000010134 40 1 0.000016050 -0.000003199 0.000001463 41 6 0.000119531 0.000014929 0.000002429 42 6 -0.000000435 -0.000003282 -0.000105974 43 6 -0.000027775 -0.000039095 -0.000001462 44 6 0.000125331 0.000031693 -0.000070130 45 1 0.000042301 0.000036350 -0.000132651 46 6 0.000079658 -0.000012133 0.000060448 47 1 0.000051150 -0.000003071 0.000115180 48 6 -0.000198078 -0.000043791 0.000116450 49 1 -0.000098657 0.000020385 -0.000148918 50 1 -0.000041018 -0.000043140 0.000156278 51 1 0.000022824 -0.000000094 0.000008784 52 1 0.000036847 -0.000007604 0.000026434 53 1 0.000098694 -0.000017330 0.000010675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198078 RMS 0.000045010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.14251 0.00004 0.00013 0.00026 0.00049 Eigenvalues --- 0.00088 0.00132 0.00145 0.00158 0.00166 Eigenvalues --- 0.00181 0.00235 0.00267 0.00307 0.00347 Eigenvalues --- 0.00413 0.00514 0.00666 0.00712 0.00843 Eigenvalues --- 0.00873 0.00957 0.01183 0.01437 0.01468 Eigenvalues --- 0.01485 0.01867 0.01908 0.02256 0.02613 Eigenvalues --- 0.02653 0.03011 0.03054 0.03246 0.03452 Eigenvalues --- 0.03480 0.03611 0.04046 0.04428 0.04592 Eigenvalues --- 0.04848 0.05067 0.05119 0.05322 0.05458 Eigenvalues --- 0.05547 0.05640 0.05896 0.05947 0.05990 Eigenvalues --- 0.06251 0.06569 0.06690 0.06748 0.06989 Eigenvalues --- 0.07087 0.07460 0.07583 0.08130 0.08738 Eigenvalues --- 0.08918 0.09353 0.09556 0.09765 0.10277 Eigenvalues --- 0.10303 0.10485 0.10570 0.10609 0.11158 Eigenvalues --- 0.11500 0.11794 0.11938 0.12414 0.12736 Eigenvalues --- 0.12978 0.13226 0.13832 0.14757 0.15150 Eigenvalues --- 0.15709 0.16956 0.17862 0.18431 0.18527 Eigenvalues --- 0.19722 0.19809 0.20607 0.20835 0.21236 Eigenvalues --- 0.21965 0.22380 0.23322 0.23558 0.24424 Eigenvalues --- 0.24721 0.26259 0.26999 0.30241 0.32561 Eigenvalues --- 0.33184 0.36617 0.37699 0.38073 0.41442 Eigenvalues --- 0.43884 0.46008 0.46841 0.49408 0.49569 Eigenvalues --- 0.51223 0.53525 0.55772 0.57040 0.58022 Eigenvalues --- 0.60057 0.61922 0.62867 0.63388 0.66718 Eigenvalues --- 0.68381 0.69186 0.72297 0.74688 0.75656 Eigenvalues --- 0.76005 0.78521 0.78922 0.79363 0.80749 Eigenvalues --- 0.81052 0.83816 0.83976 0.84406 0.84876 Eigenvalues --- 0.85695 0.85849 0.86854 0.87588 0.88404 Eigenvalues --- 0.89381 0.90061 0.91508 0.93466 0.93589 Eigenvalues --- 1.00009 1.01258 1.03076 1.10658 1.13838 Eigenvalues --- 1.27998 1.30496 1.32728 Eigenvectors required to have negative eigenvalues: Y39 Y36 Z39 Y35 Z38 1 0.72871 -0.39663 0.32305 -0.26868 -0.20896 Z36 Y37 X35 Z35 X39 1 -0.15243 -0.12823 0.11769 0.09320 -0.08590 RFO step: Lambda0=2.285901607D-10 Lambda=-4.86814790D-06. Linear search not attempted -- option 19 set. TrRot= 0.000350 -0.000391 0.000184 -0.769028 -0.000098 0.769103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.48874 0.00000 0.00000 0.00387 0.00406 -5.48467 Y1 -0.54675 -0.00001 0.00000 -0.00844 -0.00905 -0.55581 Z1 2.73136 0.00002 0.00000 0.00367 0.00351 2.73486 X2 -6.36952 0.00000 0.00000 0.00026 0.00071 -6.36881 Y2 -2.84098 0.00003 0.00000 -0.00437 -0.00512 -2.84610 Z2 1.65502 -0.00001 0.00000 -0.00213 -0.00220 1.65281 X3 -3.74040 -0.00001 0.00000 -0.00081 -0.00055 -3.74096 Y3 0.57632 0.00000 0.00000 -0.00204 -0.00266 0.57367 Z3 0.70849 0.00000 0.00000 0.00317 0.00306 0.71154 X4 -3.88197 -0.00001 0.00000 -0.00453 -0.00400 -3.88598 Y4 -1.14425 0.00003 0.00000 0.00359 0.00282 -1.14143 Z4 -1.31000 0.00001 0.00000 -0.00123 -0.00124 -1.31124 X5 0.62854 0.00000 0.00000 -0.00511 -0.00484 0.62370 Y5 1.82165 -0.00001 0.00000 0.00085 0.00046 1.82211 Z5 -0.72913 -0.00002 0.00000 -0.00584 -0.00573 -0.73486 X6 2.96308 -0.00004 0.00000 -0.00264 -0.00250 2.96058 Y6 2.81826 0.00000 0.00000 -0.00048 -0.00064 2.81762 Z6 0.05928 -0.00003 0.00000 -0.01162 -0.01142 0.04786 X7 -0.63236 0.00002 0.00000 -0.00927 -0.00908 -0.64144 Y7 4.05899 0.00002 0.00000 0.00357 0.00299 4.06198 Z7 -2.06696 0.00003 0.00000 0.00237 0.00223 -2.06473 X8 0.27683 0.00004 0.00000 -0.00468 -0.00475 0.27208 Y8 6.11433 -0.00001 0.00000 0.00053 0.00012 6.11445 Z8 -0.61031 0.00000 0.00000 0.00371 0.00349 -0.60682 X9 -3.49651 -0.00001 0.00000 -0.00957 -0.00937 -3.50589 Y9 3.99448 0.00003 0.00000 0.00467 0.00388 3.99836 Z9 -2.16087 0.00004 0.00000 0.01093 0.01059 -2.15028 X10 -4.64460 -0.00001 0.00000 -0.00329 -0.00317 -4.64777 Y10 2.99496 -0.00001 0.00000 -0.00060 -0.00133 2.99363 Z10 0.05244 -0.00002 0.00000 0.01171 0.01136 0.06380 X11 -8.40756 -0.00001 0.00000 -0.00675 -0.00617 -8.41373 Y11 -1.19861 0.00003 0.00000 0.01001 0.00885 -1.18976 Z11 -2.12204 -0.00002 0.00000 0.00796 0.00763 -2.11441 X12 -5.76636 -0.00001 0.00000 -0.00950 -0.00862 -5.77498 Y12 -5.16962 0.00001 0.00000 0.00849 0.00752 -5.16210 Z12 -2.17026 -0.00003 0.00000 -0.01185 -0.01172 -2.18198 X13 -6.14954 -0.00001 0.00000 -0.00517 -0.00456 -6.15410 Y13 -2.59255 0.00001 0.00000 0.00449 0.00358 -2.58897 Z13 -1.00023 0.00001 0.00000 -0.00176 -0.00183 -1.00206 X14 2.81453 -0.00001 0.00000 -0.00244 -0.00250 2.81203 Y14 5.53199 0.00000 0.00000 -0.00044 -0.00062 5.53137 Z14 0.03568 -0.00001 0.00000 -0.00693 -0.00692 0.02875 X15 4.63853 0.00000 0.00000 -0.01058 -0.01057 4.62796 Y15 6.51340 -0.00003 0.00000 0.00327 0.00309 6.51649 Z15 -1.96262 0.00003 0.00000 -0.01243 -0.01236 -1.97498 X16 3.35536 -0.00001 0.00000 0.00782 0.00750 3.36286 Y16 6.57437 -0.00002 0.00000 -0.00527 -0.00524 6.56913 Z16 2.64443 -0.00001 0.00000 -0.00727 -0.00730 2.63712 X17 -4.48023 -0.00002 0.00000 0.00794 0.00805 -4.47219 Y17 -0.97304 0.00001 0.00000 -0.01486 -0.01528 -0.98832 Z17 4.47107 -0.00004 0.00000 -0.00038 -0.00045 4.47063 X18 -7.03494 0.00002 0.00000 0.00522 0.00530 -7.02964 Y18 0.76946 -0.00003 0.00000 -0.00942 -0.01012 0.75934 Z18 3.10883 -0.00001 0.00000 0.01204 0.01168 3.12051 X19 0.95469 0.00002 0.00000 -0.00874 -0.00827 0.94642 Y19 0.26047 0.00001 0.00000 0.00288 0.00242 0.26289 Z19 -2.03037 0.00002 0.00000 -0.00920 -0.00897 -2.03934 X20 0.06669 0.00001 0.00000 -0.01516 -0.01484 0.05185 Y20 4.19853 0.00000 0.00000 0.00730 0.00664 4.20517 Z20 -4.01454 0.00000 0.00000 0.00054 0.00044 -4.01410 X21 -4.22286 0.00001 0.00000 -0.00942 -0.00934 -4.23220 Y21 5.90918 0.00000 0.00000 0.00549 0.00463 5.91381 Z21 -2.37015 0.00001 0.00000 0.01798 0.01746 -2.35269 X22 -4.07606 0.00001 0.00000 -0.01467 -0.01427 -4.09033 Y22 2.88050 -0.00003 0.00000 0.00876 0.00781 2.88831 Z22 -3.80251 -0.00001 0.00000 0.00989 0.00959 -3.79292 X23 -8.12322 0.00000 0.00000 -0.01115 -0.01044 -8.13366 Y23 -0.92890 0.00000 0.00000 0.01673 0.01545 -0.91346 Z23 -4.14755 0.00000 0.00000 0.00824 0.00792 -4.13963 X24 -8.64338 0.00001 0.00000 -0.00364 -0.00325 -8.64664 Y24 0.65082 0.00001 0.00000 0.00704 0.00592 0.65675 Z24 -1.24472 0.00002 0.00000 0.01505 0.01458 -1.23015 X25 -10.12094 -0.00002 0.00000 -0.00681 -0.00616 -10.12710 Y25 -2.30981 -0.00001 0.00000 0.01002 0.00875 -2.30106 Z25 -1.83117 0.00001 0.00000 0.00808 0.00771 -1.82346 X26 -5.49147 -0.00001 0.00000 -0.01352 -0.01251 -5.50397 Y26 -4.98187 0.00000 0.00000 0.01592 0.01484 -4.96703 Z26 -4.20509 0.00002 0.00000 -0.01165 -0.01151 -4.21660 X27 -7.43299 -0.00001 0.00000 -0.00980 -0.00885 -7.44185 Y27 -6.33670 0.00001 0.00000 0.00856 0.00749 -6.32922 Z27 -1.83634 -0.00001 0.00000 -0.01307 -0.01298 -1.84932 X28 -4.12181 -0.00001 0.00000 -0.00850 -0.00760 -4.12941 Y28 -6.10335 -0.00001 0.00000 0.00429 0.00350 -6.09985 Z28 -1.35294 0.00000 0.00000 -0.01857 -0.01826 -1.37120 X29 6.55872 -0.00003 0.00000 -0.00869 -0.00868 6.55004 Y29 5.90588 0.00000 0.00000 0.00295 0.00294 5.90882 Z29 -1.51369 -0.00001 0.00000 -0.02144 -0.02120 -1.53488 X30 4.58915 -0.00001 0.00000 -0.01148 -0.01163 4.57752 Y30 8.57547 0.00003 0.00000 0.00344 0.00326 8.57872 Z30 -2.01702 -0.00001 0.00000 -0.00873 -0.00881 -2.02582 X31 4.14381 0.00000 0.00000 -0.01785 -0.01766 4.12615 Y31 5.77878 0.00001 0.00000 0.00661 0.00627 5.78504 Z31 -3.82613 0.00001 0.00000 -0.01176 -0.01168 -3.83781 X32 5.28448 -0.00001 0.00000 0.01051 0.01018 5.29466 Y32 6.09819 0.00001 0.00000 -0.00489 -0.00467 6.09351 Z32 3.20071 0.00000 0.00000 -0.01640 -0.01626 3.18446 X33 2.02969 0.00003 0.00000 0.01424 0.01389 2.04357 Y33 5.74164 0.00000 0.00000 -0.00931 -0.00928 5.73236 Z33 3.97974 -0.00003 0.00000 -0.00356 -0.00363 3.97611 X34 3.15940 0.00001 0.00000 0.00631 0.00583 3.16523 Y34 8.62897 -0.00002 0.00000 -0.00546 -0.00543 8.62353 Z34 2.63798 0.00001 0.00000 -0.00192 -0.00210 2.63588 X35 -0.71833 -0.00002 0.00000 0.00553 0.00546 -0.71287 Y35 2.15828 0.00003 0.00000 -0.00530 -0.00549 2.15279 Z35 3.70327 0.00000 0.00000 -0.00165 -0.00166 3.70161 X36 -0.16720 -0.00008 0.00000 0.00104 0.00159 -0.16561 Y36 -4.74987 0.00003 0.00000 -0.00400 -0.00425 -4.75412 Z36 2.24496 -0.00018 0.00000 -0.01165 -0.01115 2.23381 X37 1.15131 -0.00010 0.00000 0.00695 0.00762 1.15893 Y37 -4.32055 -0.00003 0.00000 0.00071 0.00041 -4.32014 Z37 0.06998 0.00013 0.00000 -0.00674 -0.00618 0.06380 X38 -0.97880 0.00002 0.00000 0.00103 0.00120 -0.97760 Y38 0.91978 -0.00001 0.00000 -0.00258 -0.00294 0.91683 Z38 1.52326 0.00001 0.00000 -0.00265 -0.00260 1.52066 X39 0.06220 0.00002 0.00000 0.00488 0.00511 0.06731 Y39 -1.10020 -0.00002 0.00000 -0.00399 -0.00418 -1.10438 Z39 2.92901 0.00001 0.00000 -0.00745 -0.00718 2.92182 X40 0.04185 0.00002 0.00000 0.01200 0.01276 0.05461 Y40 -3.97007 0.00000 0.00000 0.00245 0.00195 -3.96812 Z40 -1.62271 0.00000 0.00000 -0.00972 -0.00927 -1.63198 X41 3.87578 0.00012 0.00000 0.00825 0.00893 3.88471 Y41 -4.16540 0.00001 0.00000 0.00030 0.00018 -4.16522 Z41 -0.22593 0.00000 0.00000 0.00146 0.00220 -0.22373 X42 5.55986 0.00000 0.00000 0.00147 0.00202 5.56188 Y42 -4.42405 0.00000 0.00000 0.00669 0.00684 -4.41721 Z42 1.80479 -0.00011 0.00000 0.00742 0.00829 1.81308 X43 4.84916 -0.00003 0.00000 0.01642 0.01723 4.86638 Y43 -3.66212 -0.00004 0.00000 -0.00801 -0.00822 -3.67034 Z43 -2.63654 0.00000 0.00000 0.00343 0.00420 -2.63233 X44 8.13697 0.00013 0.00000 0.00281 0.00337 8.14034 Y44 -4.19031 0.00003 0.00000 0.00398 0.00429 -4.18602 Z44 1.42096 -0.00007 0.00000 0.01564 0.01668 1.43763 X45 4.85398 0.00004 0.00000 -0.00499 -0.00454 4.84943 Y45 -4.78825 0.00004 0.00000 0.01516 0.01538 -4.77287 Z45 3.69192 -0.00013 0.00000 0.00622 0.00707 3.69899 X46 7.43314 0.00008 0.00000 0.01791 0.01873 7.45187 Y46 -3.43093 -0.00001 0.00000 -0.01185 -0.01189 -3.44282 Z46 -3.01768 0.00006 0.00000 0.01151 0.01246 -3.00523 X47 3.56061 0.00005 0.00000 0.02165 0.02256 3.58317 Y47 -3.45313 0.00000 0.00000 -0.01129 -0.01170 -3.46483 Z47 -4.21810 0.00012 0.00000 -0.00085 -0.00018 -4.21827 X48 9.08091 -0.00020 0.00000 0.01096 0.01166 9.09256 Y48 -3.69289 -0.00004 0.00000 -0.00590 -0.00568 -3.69857 Z48 -0.98853 0.00012 0.00000 0.01750 0.01858 -0.96995 X49 9.42282 -0.00010 0.00000 -0.00302 -0.00256 9.42026 Y49 -4.38767 0.00002 0.00000 0.00957 0.01008 -4.37758 Z49 3.00281 -0.00015 0.00000 0.02043 0.02158 3.02439 X50 8.15906 -0.00004 0.00000 0.02458 0.02550 8.18456 Y50 -3.04087 -0.00004 0.00000 -0.01926 -0.01938 -3.06025 Z50 -4.89231 0.00016 0.00000 0.01303 0.01400 -4.87830 X51 11.09997 0.00002 0.00000 0.01211 0.01281 11.11278 Y51 -3.50711 0.00000 0.00000 -0.00831 -0.00796 -3.51507 Z51 -1.27664 0.00001 0.00000 0.02350 0.02471 -1.25193 X52 0.76012 0.00004 0.00000 -0.00318 -0.00272 0.75740 Y52 -5.29262 -0.00001 0.00000 -0.00721 -0.00727 -5.29989 Z52 3.98465 0.00003 0.00000 -0.01024 -0.00964 3.97501 X53 -2.20122 0.00010 0.00000 0.00139 0.00196 -2.19926 Y53 -4.95368 -0.00002 0.00000 -0.00351 -0.00391 -4.95760 Z53 2.18720 0.00001 0.00000 -0.01695 -0.01658 2.17062 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.025500 0.001800 NO RMS Displacement 0.009508 0.001200 NO Predicted change in Energy=-2.362291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895384 -0.340845 1.451909 2 8 0 -3.344608 -1.559918 0.879459 3 6 0 -1.984927 0.272619 0.379623 4 8 0 -2.049164 -0.635362 -0.691279 5 6 0 0.311926 0.971526 -0.390375 6 8 0 1.540674 1.518215 0.021489 7 6 0 -0.378423 2.146182 -1.091772 8 8 0 0.088848 3.239533 -0.320552 9 6 0 -1.893567 2.087731 -1.133734 10 8 0 -2.486446 1.545414 0.038844 11 6 0 -4.445340 -0.699874 -1.111045 12 6 0 -3.014828 -2.778773 -1.151406 13 6 0 -3.236337 -1.421034 -0.525589 14 6 0 1.438541 2.952800 0.012597 15 6 0 2.388481 3.490501 -1.049462 16 6 0 1.724049 3.505701 1.392643 17 1 0 -2.353894 -0.561554 2.369087 18 1 0 -3.723776 0.341478 1.658287 19 1 0 0.494662 0.149807 -1.081650 20 1 0 -0.015123 2.228665 -2.124086 21 1 0 -2.294695 3.094987 -1.239263 22 1 0 -2.195103 1.495935 -2.002732 23 1 0 -4.301916 -0.550508 -2.182962 24 1 0 -4.583536 0.274783 -0.642131 25 1 0 -5.341924 -1.302820 -0.955518 26 1 0 -2.875508 -2.672466 -2.228318 27 1 0 -3.886276 -3.410867 -0.973882 28 1 0 -2.135080 -3.260983 -0.724638 29 1 0 3.411243 3.185471 -0.819045 30 1 0 2.343866 4.581223 -1.075513 31 1 0 2.127126 3.099824 -2.034926 32 1 0 2.750933 3.270585 1.679848 33 1 0 1.034822 3.051039 2.102415 34 1 0 1.601682 4.590985 1.393011 35 8 0 -0.392932 1.133281 1.958979 36 6 0 -0.045254 -2.515927 1.178955 37 6 0 0.649269 -2.274030 0.029266 38 6 0 -0.524845 0.477836 0.804704 39 8 0 0.047168 -0.583059 1.544171 40 1 0 0.059934 -2.096724 -0.866680 41 6 0 2.089812 -2.168339 -0.126002 42 6 0 2.981778 -2.287885 0.949780 43 6 0 2.602118 -1.897108 -1.401528 44 6 0 4.343611 -2.143080 0.748192 45 1 0 2.610107 -2.482930 1.948449 46 6 0 3.967705 -1.754188 -1.601776 47 1 0 1.919527 -1.798905 -2.239197 48 6 0 4.840401 -1.876035 -0.526762 49 1 0 5.024341 -2.233933 1.586300 50 1 0 4.349870 -1.544729 -2.593667 51 1 0 5.907388 -1.761338 -0.678259 52 1 0 0.449882 -2.797340 2.099069 53 1 0 -1.119580 -2.641185 1.147804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2544664 0.1803994 0.1282014 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2863.1830749370 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2863.1321565711 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000397 -0.000236 -0.001269 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32868300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 3298 264. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2047 1113. Error on total polarization charges = 0.01353 SCF Done: E(RwB97XD) = -1304.12329334 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.18247549D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.43D+02 6.32D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 2.94D+01 6.10D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 6.41D-01 9.17D-02. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 6.93D-03 8.00D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 6.28D-05 7.04D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 4.13D-07 4.21D-05. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.42D-09 3.63D-06. 55 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.42D-11 2.40D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 7.65D-14 1.69D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 4.50D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1165 with 162 vectors. Isotropic polarizability for W= 0.000000 351.62 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001370 0.000002531 -0.000000206 2 8 -0.000003432 0.000003430 -0.000007826 3 6 -0.000001469 0.000001762 -0.000001886 4 8 -0.000007978 0.000012754 0.000000791 5 6 -0.000001993 0.000002523 -0.000002996 6 8 -0.000004410 0.000002712 -0.000011591 7 6 0.000005423 0.000001392 0.000003660 8 8 0.000013971 -0.000005189 0.000005660 9 6 0.000002509 0.000001120 0.000004922 10 8 0.000003600 -0.000001343 -0.000003167 11 6 0.000001800 0.000007334 -0.000000476 12 6 -0.000001284 0.000007437 -0.000002238 13 6 -0.000000920 0.000004234 0.000001584 14 6 0.000001806 0.000000982 0.000003077 15 6 0.000004330 -0.000002581 0.000004951 16 6 0.000003952 -0.000005574 0.000003696 17 1 -0.000002193 0.000001237 -0.000006831 18 1 0.000004572 -0.000003279 -0.000000934 19 1 0.000001929 -0.000001044 0.000001994 20 1 0.000000675 0.000000846 0.000004674 21 1 0.000003901 -0.000002458 0.000001671 22 1 0.000000426 0.000003693 0.000004755 23 1 0.000000035 0.000002245 0.000005070 24 1 0.000003662 -0.000002278 -0.000000306 25 1 -0.000000048 0.000002616 -0.000000659 26 1 -0.000002111 0.000002599 0.000005249 27 1 -0.000002663 0.000002638 -0.000001479 28 1 -0.000010397 0.000001682 -0.000004992 29 1 -0.000005394 -0.000000053 0.000000073 30 1 0.000002012 -0.000001242 0.000002151 31 1 0.000001996 0.000001535 0.000007107 32 1 -0.000005644 -0.000000227 -0.000000907 33 1 0.000003204 -0.000002121 0.000000024 34 1 0.000003316 -0.000003673 0.000002363 35 8 -0.000002703 -0.000002141 -0.000001418 36 6 -0.000000165 0.000000770 -0.000008360 37 6 -0.000003670 -0.000000399 0.000000893 38 6 0.000002531 -0.000000523 0.000002764 39 8 0.000004868 -0.000002719 0.000000841 40 1 0.000010113 0.000001864 0.000002027 41 6 0.000001721 -0.000001768 -0.000002589 42 6 -0.000004158 -0.000003332 -0.000005142 43 6 -0.000002587 -0.000001803 0.000003939 44 6 -0.000001699 -0.000002891 -0.000010062 45 1 0.000000353 0.000001340 -0.000010562 46 6 0.000000022 -0.000002842 0.000002671 47 1 0.000000261 0.000000128 0.000005025 48 6 -0.000008298 -0.000006988 0.000001104 49 1 -0.000005235 -0.000001610 -0.000007261 50 1 -0.000003014 -0.000002769 0.000007310 51 1 -0.000004735 -0.000002686 -0.000000168 52 1 -0.000001688 -0.000001791 -0.000003908 53 1 0.000006268 -0.000006081 0.000005920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013971 RMS 0.000004179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.14234 0.00002 0.00012 0.00023 0.00046 Eigenvalues --- 0.00087 0.00132 0.00139 0.00158 0.00166 Eigenvalues --- 0.00181 0.00235 0.00266 0.00305 0.00343 Eigenvalues --- 0.00410 0.00512 0.00658 0.00696 0.00843 Eigenvalues --- 0.00873 0.00952 0.01182 0.01435 0.01467 Eigenvalues --- 0.01484 0.01867 0.01908 0.02251 0.02611 Eigenvalues --- 0.02647 0.03009 0.03052 0.03245 0.03453 Eigenvalues --- 0.03474 0.03612 0.04047 0.04428 0.04586 Eigenvalues --- 0.04839 0.05064 0.05118 0.05321 0.05459 Eigenvalues --- 0.05544 0.05640 0.05892 0.05935 0.05988 Eigenvalues --- 0.06250 0.06565 0.06666 0.06747 0.06989 Eigenvalues --- 0.07089 0.07454 0.07580 0.08125 0.08740 Eigenvalues --- 0.08915 0.09352 0.09545 0.09765 0.10276 Eigenvalues --- 0.10306 0.10486 0.10568 0.10607 0.11157 Eigenvalues --- 0.11498 0.11794 0.11936 0.12403 0.12737 Eigenvalues --- 0.12978 0.13232 0.13834 0.14759 0.15152 Eigenvalues --- 0.15706 0.16945 0.17861 0.18435 0.18530 Eigenvalues --- 0.19718 0.19808 0.20596 0.20836 0.21240 Eigenvalues --- 0.21964 0.22382 0.23312 0.23557 0.24422 Eigenvalues --- 0.24721 0.26257 0.26995 0.30234 0.32565 Eigenvalues --- 0.33191 0.36617 0.37701 0.38072 0.41469 Eigenvalues --- 0.43895 0.45999 0.46840 0.49417 0.49577 Eigenvalues --- 0.51231 0.53525 0.55768 0.57045 0.58039 Eigenvalues --- 0.60052 0.61917 0.62864 0.63370 0.66722 Eigenvalues --- 0.68460 0.69184 0.72289 0.74669 0.75660 Eigenvalues --- 0.76009 0.78535 0.78947 0.79373 0.80753 Eigenvalues --- 0.81089 0.83818 0.83970 0.84406 0.84879 Eigenvalues --- 0.85694 0.85853 0.86861 0.87562 0.88407 Eigenvalues --- 0.89378 0.90061 0.91521 0.93469 0.93611 Eigenvalues --- 1.00054 1.01263 1.03084 1.10749 1.13906 Eigenvalues --- 1.28109 1.30568 1.32817 Eigenvectors required to have negative eigenvalues: Y39 Y36 Z39 Y35 Z38 1 0.72851 -0.39571 0.32439 -0.26870 -0.20884 Z36 Y37 X35 Z35 X39 1 -0.15287 -0.12884 0.11819 0.09253 -0.08544 RFO step: Lambda0=7.665132418D-12 Lambda=-6.76187047D-08. Linear search not attempted -- option 19 set. TrRot= 0.000014 -0.000030 -0.000046 0.000003 -0.000001 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.48467 0.00000 0.00000 0.00006 0.00008 -5.48460 Y1 -0.55581 0.00000 0.00000 -0.00010 -0.00016 -0.55597 Z1 2.73486 0.00000 0.00000 -0.00010 -0.00015 2.73471 X2 -6.36881 0.00000 0.00000 -0.00052 -0.00049 -6.36931 Y2 -2.84610 0.00000 0.00000 0.00016 0.00009 -2.84601 Z2 1.65281 -0.00001 0.00000 -0.00013 -0.00018 1.65263 X3 -3.74096 0.00000 0.00000 0.00002 0.00003 -3.74092 Y3 0.57367 0.00000 0.00000 -0.00031 -0.00036 0.57331 Z3 0.71154 0.00000 0.00000 -0.00023 -0.00028 0.71126 X4 -3.88598 -0.00001 0.00000 -0.00046 -0.00044 -3.88642 Y4 -1.14143 0.00001 0.00000 -0.00017 -0.00023 -1.14165 Z4 -1.31124 0.00000 0.00000 -0.00027 -0.00032 -1.31156 X5 0.62370 0.00000 0.00000 0.00013 0.00013 0.62383 Y5 1.82211 0.00000 0.00000 -0.00069 -0.00071 1.82140 Z5 -0.73486 0.00000 0.00000 -0.00037 -0.00041 -0.73527 X6 2.96058 0.00000 0.00000 0.00032 0.00032 2.96090 Y6 2.81762 0.00000 0.00000 -0.00099 -0.00100 2.81661 Z6 0.04786 -0.00001 0.00000 -0.00059 -0.00063 0.04723 X7 -0.64144 0.00001 0.00000 0.00034 0.00033 -0.64110 Y7 4.06198 0.00000 0.00000 -0.00040 -0.00044 4.06154 Z7 -2.06473 0.00000 0.00000 -0.00002 -0.00007 -2.06479 X8 0.27208 0.00001 0.00000 0.00049 0.00047 0.27255 Y8 6.11445 -0.00001 0.00000 -0.00072 -0.00075 6.11370 Z8 -0.60682 0.00001 0.00000 0.00033 0.00028 -0.60654 X9 -3.50589 0.00000 0.00000 0.00035 0.00034 -3.50554 Y9 3.99836 0.00000 0.00000 -0.00016 -0.00021 3.99815 Z9 -2.15028 0.00000 0.00000 -0.00001 -0.00006 -2.15034 X10 -4.64777 0.00000 0.00000 0.00030 0.00029 -4.64747 Y10 2.99363 0.00000 0.00000 -0.00016 -0.00022 2.99341 Z10 0.06380 0.00000 0.00000 -0.00006 -0.00011 0.06369 X11 -8.41373 0.00000 0.00000 -0.00052 -0.00050 -8.41423 Y11 -1.18976 0.00001 0.00000 0.00095 0.00086 -1.18890 Z11 -2.11441 0.00000 0.00000 0.00025 0.00019 -2.11421 X12 -5.77498 0.00000 0.00000 -0.00160 -0.00155 -5.77653 Y12 -5.16210 0.00001 0.00000 0.00031 0.00024 -5.16186 Z12 -2.18198 0.00000 0.00000 -0.00029 -0.00035 -2.18233 X13 -6.15410 0.00000 0.00000 -0.00076 -0.00073 -6.15483 Y13 -2.58897 0.00000 0.00000 0.00031 0.00024 -2.58873 Z13 -1.00206 0.00000 0.00000 -0.00010 -0.00015 -1.00222 X14 2.81203 0.00000 0.00000 0.00041 0.00039 2.81242 Y14 5.53137 0.00000 0.00000 -0.00098 -0.00099 5.53038 Z14 0.02875 0.00000 0.00000 0.00031 0.00026 0.02902 X15 4.62796 0.00000 0.00000 0.00053 0.00051 4.62847 Y15 6.51649 0.00000 0.00000 -0.00041 -0.00042 6.51607 Z15 -1.97498 0.00000 0.00000 0.00073 0.00069 -1.97429 X16 3.36286 0.00000 0.00000 0.00032 0.00029 3.36315 Y16 6.56913 -0.00001 0.00000 -0.00179 -0.00180 6.56733 Z16 2.63712 0.00000 0.00000 0.00064 0.00060 2.63772 X17 -4.47219 0.00000 0.00000 0.00022 0.00024 -4.47195 Y17 -0.98832 0.00000 0.00000 -0.00041 -0.00047 -0.98879 Z17 4.47063 -0.00001 0.00000 -0.00029 -0.00034 4.47028 X18 -7.02964 0.00000 0.00000 0.00039 0.00039 -7.02925 Y18 0.75934 0.00000 0.00000 0.00017 0.00009 0.75943 Z18 3.12051 0.00000 0.00000 0.00021 0.00015 3.12066 X19 0.94642 0.00000 0.00000 -0.00011 -0.00009 0.94633 Y19 0.26289 0.00000 0.00000 -0.00064 -0.00066 0.26222 Z19 -2.03934 0.00000 0.00000 -0.00048 -0.00053 -2.03986 X20 0.05185 0.00000 0.00000 0.00038 0.00038 0.05223 Y20 4.20517 0.00000 0.00000 -0.00016 -0.00019 4.20498 Z20 -4.01410 0.00000 0.00000 0.00002 -0.00002 -4.01413 X21 -4.23220 0.00000 0.00000 0.00053 0.00051 -4.23169 Y21 5.91381 0.00000 0.00000 -0.00009 -0.00015 5.91365 Z21 -2.35269 0.00000 0.00000 0.00008 0.00003 -2.35267 X22 -4.09033 0.00000 0.00000 0.00024 0.00024 -4.09009 Y22 2.88831 0.00000 0.00000 -0.00002 -0.00008 2.88823 Z22 -3.79292 0.00000 0.00000 -0.00005 -0.00010 -3.79303 X23 -8.13366 0.00000 0.00000 -0.00066 -0.00063 -8.13429 Y23 -0.91346 0.00000 0.00000 0.00103 0.00094 -0.91251 Z23 -4.13963 0.00001 0.00000 0.00026 0.00020 -4.13943 X24 -8.64664 0.00000 0.00000 0.00009 0.00010 -8.64654 Y24 0.65675 0.00000 0.00000 0.00093 0.00085 0.65759 Z24 -1.23015 0.00000 0.00000 0.00041 0.00035 -1.22980 X25 -10.12710 0.00000 0.00000 -0.00078 -0.00075 -10.12785 Y25 -2.30106 0.00000 0.00000 0.00138 0.00128 -2.29978 Z25 -1.82346 0.00000 0.00000 0.00035 0.00029 -1.82317 X26 -5.50397 0.00000 0.00000 -0.00129 -0.00124 -5.50521 Y26 -4.96703 0.00000 0.00000 0.00042 0.00035 -4.96668 Z26 -4.21660 0.00001 0.00000 -0.00022 -0.00028 -4.21688 X27 -7.44185 0.00000 0.00000 -0.00211 -0.00206 -7.44390 Y27 -6.32922 0.00000 0.00000 0.00094 0.00086 -6.32836 Z27 -1.84932 0.00000 0.00000 -0.00063 -0.00068 -1.85000 X28 -4.12941 -0.00001 0.00000 -0.00211 -0.00205 -4.13147 Y28 -6.09985 0.00000 0.00000 -0.00044 -0.00049 -6.10035 Z28 -1.37120 0.00000 0.00000 -0.00018 -0.00023 -1.37143 X29 6.55004 -0.00001 0.00000 0.00044 0.00042 6.55046 Y29 5.90882 0.00000 0.00000 -0.00077 -0.00076 5.90806 Z29 -1.53488 0.00000 0.00000 0.00052 0.00049 -1.53440 X30 4.57752 0.00000 0.00000 0.00073 0.00069 4.57821 Y30 8.57872 0.00000 0.00000 -0.00039 -0.00040 8.57833 Z30 -2.02582 0.00000 0.00000 0.00148 0.00144 -2.02438 X31 4.12615 0.00000 0.00000 0.00047 0.00045 4.12659 Y31 5.78504 0.00000 0.00000 0.00031 0.00031 5.78536 Z31 -3.83781 0.00001 0.00000 0.00047 0.00043 -3.83738 X32 5.29466 -0.00001 0.00000 0.00027 0.00024 5.29490 Y32 6.09351 0.00000 0.00000 -0.00204 -0.00203 6.09148 Z32 3.18446 0.00000 0.00000 0.00055 0.00051 3.18497 X33 2.04357 0.00000 0.00000 0.00025 0.00023 2.04380 Y33 5.73236 0.00000 0.00000 -0.00214 -0.00216 5.73021 Z33 3.97611 0.00000 0.00000 0.00034 0.00029 3.97641 X34 3.16523 0.00000 0.00000 0.00045 0.00040 3.16563 Y34 8.62353 0.00000 0.00000 -0.00179 -0.00180 8.62174 Z34 2.63588 0.00000 0.00000 0.00125 0.00120 2.63709 X35 -0.71287 0.00000 0.00000 0.00012 0.00012 -0.71275 Y35 2.15279 0.00000 0.00000 -0.00063 -0.00066 2.15213 Z35 3.70161 0.00000 0.00000 -0.00034 -0.00039 3.70122 X36 -0.16561 0.00000 0.00000 0.00045 0.00049 -0.16512 Y36 -4.75412 0.00000 0.00000 -0.00078 -0.00081 -4.75493 Z36 2.23381 -0.00001 0.00000 0.00002 -0.00003 2.23379 X37 1.15893 0.00000 0.00000 0.00020 0.00025 1.15918 Y37 -4.32014 0.00000 0.00000 -0.00033 -0.00035 -4.32048 Z37 0.06380 0.00000 0.00000 -0.00002 -0.00007 0.06374 X38 -0.97760 0.00000 0.00000 0.00011 0.00011 -0.97748 Y38 0.91683 0.00000 0.00000 -0.00062 -0.00065 0.91618 Z38 1.52066 0.00000 0.00000 -0.00032 -0.00037 1.52029 X39 0.06731 0.00000 0.00000 -0.00003 -0.00001 0.06730 Y39 -1.10438 0.00000 0.00000 -0.00072 -0.00075 -1.10513 Z39 2.92182 0.00000 0.00000 -0.00030 -0.00035 2.92148 X40 0.05461 0.00001 0.00000 0.00018 0.00022 0.05483 Y40 -3.96812 0.00000 0.00000 -0.00089 -0.00092 -3.96904 Z40 -1.63198 0.00000 0.00000 -0.00010 -0.00015 -1.63212 X41 3.88471 0.00000 0.00000 0.00014 0.00018 3.88489 Y41 -4.16522 0.00000 0.00000 0.00063 0.00063 -4.16459 Z41 -0.22373 0.00000 0.00000 -0.00001 -0.00005 -0.22377 X42 5.56188 0.00000 0.00000 0.00004 0.00008 5.56196 Y42 -4.41721 0.00000 0.00000 0.00412 0.00412 -4.41309 Z42 1.81308 -0.00001 0.00000 0.00046 0.00042 1.81350 X43 4.86638 0.00000 0.00000 0.00008 0.00012 4.86651 Y43 -3.67034 0.00000 0.00000 -0.00193 -0.00193 -3.67227 Z43 -2.63233 0.00000 0.00000 -0.00051 -0.00055 -2.63289 X44 8.14034 0.00000 0.00000 -0.00004 0.00000 8.14033 Y44 -4.18602 0.00000 0.00000 0.00472 0.00474 -4.18127 Z44 1.43763 -0.00001 0.00000 0.00039 0.00035 1.43799 X45 4.84943 0.00000 0.00000 -0.00003 0.00001 4.84945 Y45 -4.77287 0.00000 0.00000 0.00664 0.00664 -4.76622 Z45 3.69899 -0.00001 0.00000 0.00088 0.00084 3.69983 X46 7.45187 0.00000 0.00000 0.00002 0.00006 7.45193 Y46 -3.44282 0.00000 0.00000 -0.00142 -0.00141 -3.44423 Z46 -3.00523 0.00000 0.00000 -0.00060 -0.00063 -3.00586 X47 3.58317 0.00000 0.00000 0.00008 0.00013 3.58329 Y47 -3.46483 0.00000 0.00000 -0.00441 -0.00441 -3.46924 Z47 -4.21827 0.00001 0.00000 -0.00082 -0.00086 -4.21914 X48 9.09256 -0.00001 0.00000 -0.00005 -0.00001 9.09255 Y48 -3.69857 -0.00001 0.00000 0.00186 0.00189 -3.69668 Z48 -0.96995 0.00000 0.00000 -0.00016 -0.00020 -0.97014 X49 9.42026 -0.00001 0.00000 -0.00012 -0.00008 9.42018 Y49 -4.37758 0.00000 0.00000 0.00751 0.00754 -4.37005 Z49 3.02439 -0.00001 0.00000 0.00076 0.00073 3.02511 X50 8.18456 0.00000 0.00000 0.00002 0.00006 8.18462 Y50 -3.06025 0.00000 0.00000 -0.00355 -0.00353 -3.06378 Z50 -4.87830 0.00001 0.00000 -0.00101 -0.00104 -4.87935 X51 11.11278 0.00000 0.00000 -0.00011 -0.00007 11.11271 Y51 -3.51507 0.00000 0.00000 0.00232 0.00236 -3.51271 Z51 -1.25193 0.00000 0.00000 -0.00024 -0.00027 -1.25220 X52 0.75740 0.00000 0.00000 0.00079 0.00084 0.75824 Y52 -5.29989 0.00000 0.00000 -0.00055 -0.00058 -5.30047 Z52 3.97501 0.00000 0.00000 -0.00010 -0.00014 3.97487 X53 -2.19926 0.00001 0.00000 0.00053 0.00058 -2.19868 Y53 -4.95760 -0.00001 0.00000 -0.00153 -0.00158 -4.95918 Z53 2.17062 0.00001 0.00000 0.00028 0.00023 2.17085 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007536 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-2.819135D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895425 -0.339850 1.451979 2 8 0 -3.345351 -1.558708 0.879640 3 6 0 -1.984824 0.273121 0.379542 4 8 0 -2.049626 -0.634878 -0.691294 5 6 0 0.312282 0.971046 -0.390653 6 8 0 1.541316 1.517236 0.021012 7 6 0 -0.377611 2.145999 -1.091960 8 8 0 0.090099 3.239115 -0.320674 9 6 0 -1.892768 2.088139 -1.133876 10 8 0 -2.485815 1.546119 0.038741 11 6 0 -4.445872 -0.698100 -1.110719 12 6 0 -3.016568 -2.777790 -1.151202 13 6 0 -3.237198 -1.419916 -0.525407 14 6 0 1.439671 2.951859 0.012458 15 6 0 2.389809 3.489465 -1.049453 16 6 0 1.725343 3.504374 1.392621 17 1 0 -2.353895 -0.560803 2.369061 18 1 0 -3.723431 0.342892 1.658472 19 1 0 0.494625 0.149227 -1.081913 20 1 0 -0.014289 2.228402 -2.124268 21 1 0 -2.293496 3.095544 -1.239445 22 1 0 -2.194570 1.496425 -2.002831 23 1 0 -4.302499 -0.548840 -2.182650 24 1 0 -4.583434 0.276642 -0.641813 25 1 0 -5.342778 -1.300531 -0.955058 26 1 0 -2.877075 -2.671570 -2.228091 27 1 0 -3.888482 -3.409270 -0.973770 28 1 0 -2.137218 -3.260629 -0.724347 29 1 0 3.412440 3.183955 -0.819139 30 1 0 2.345636 4.580211 -1.075207 31 1 0 2.128269 3.099160 -2.035006 32 1 0 2.752134 3.268839 1.679776 33 1 0 1.035959 3.049808 2.102293 34 1 0 1.603376 4.589700 1.393207 35 8 0 -0.392472 1.133276 1.958716 36 6 0 -0.045761 -2.516190 1.179225 37 6 0 0.648676 -2.274381 0.029474 38 6 0 -0.524622 0.477766 0.804517 39 8 0 0.047012 -0.583293 1.544085 40 1 0 0.059364 -2.097280 -0.866515 41 6 0 2.089205 -2.168643 -0.125829 42 6 0 2.981079 -2.286518 0.950191 43 6 0 2.601555 -1.899046 -1.401663 44 6 0 4.342903 -2.141830 0.748517 45 1 0 2.609315 -2.480016 1.949111 46 6 0 3.967141 -1.756299 -1.602003 47 1 0 1.918994 -1.802025 -2.239489 48 6 0 4.839763 -1.876574 -0.526766 49 1 0 5.023561 -2.231341 1.586816 50 1 0 4.349366 -1.548179 -2.594140 51 1 0 5.906744 -1.761978 -0.678340 52 1 0 0.449491 -2.797548 2.099292 53 1 0 -1.120074 -2.641521 1.148247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2545257 0.1803863 0.1282112 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2863.2274485241 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2863.1765307704 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000012 0.000152 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= 32868300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 3286 367. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3266 1906. Error on total polarization charges = 0.01353 SCF Done: E(RwB97XD) = -1304.12329360 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.18250698D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.43D+02 6.33D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 2.94D+01 6.10D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 6.42D-01 9.17D-02. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 6.93D-03 8.02D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 6.28D-05 7.06D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 4.13D-07 4.20D-05. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.43D-09 3.64D-06. 55 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.43D-11 2.40D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 7.66D-14 1.70D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 4.49D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.58D-15 Solved reduced A of dimension 1165 with 162 vectors. Isotropic polarizability for W= 0.000000 351.60 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000002 0.000001114 -0.000000152 2 8 -0.000001512 0.000003115 -0.000001286 3 6 0.000000427 0.000001554 0.000000757 4 8 -0.000000270 0.000002540 -0.000000338 5 6 0.000001140 -0.000000036 0.000001377 6 8 0.000001643 -0.000002106 0.000002951 7 6 0.000001863 0.000001442 0.000002309 8 8 0.000003412 0.000000353 0.000003891 9 6 0.000002073 0.000003289 0.000002304 10 8 0.000002047 0.000002870 0.000002652 11 6 -0.000000584 0.000005699 -0.000000194 12 6 -0.000002746 0.000004261 -0.000002698 13 6 -0.000001588 0.000003735 -0.000001406 14 6 0.000003092 -0.000001775 0.000003223 15 6 0.000003414 -0.000001533 0.000003527 16 6 0.000003844 -0.000003353 0.000003475 17 1 -0.000000234 -0.000000079 -0.000000112 18 1 0.000000239 0.000000715 0.000000346 19 1 -0.000000203 0.000000597 0.000000141 20 1 0.000000694 0.000000959 0.000001079 21 1 0.000001211 0.000001455 0.000001530 22 1 0.000000691 0.000001656 0.000000733 23 1 -0.000000304 0.000002737 -0.000000011 24 1 -0.000000168 0.000001955 0.000000052 25 1 -0.000000592 0.000002602 -0.000000336 26 1 -0.000001133 0.000002167 -0.000001102 27 1 -0.000001261 0.000002078 -0.000001366 28 1 -0.000001354 0.000001351 -0.000001297 29 1 0.000001244 -0.000000955 0.000001266 30 1 0.000001924 -0.000000626 0.000001973 31 1 0.000001284 0.000000031 0.000001354 32 1 0.000001396 -0.000001905 0.000001316 33 1 0.000001665 -0.000001169 0.000000891 34 1 0.000001958 -0.000001344 0.000002000 35 8 0.000001894 -0.000002197 0.000001636 36 6 -0.000002399 -0.000001283 -0.000002584 37 6 -0.000001996 -0.000000854 -0.000002477 38 6 0.000000462 -0.000000406 0.000000398 39 8 -0.000001168 -0.000001790 -0.000000997 40 1 -0.000001068 0.000000260 -0.000000758 41 6 -0.000001721 -0.000001953 -0.000002663 42 6 -0.000002685 -0.000004019 -0.000003030 43 6 -0.000002134 -0.000001207 -0.000001932 44 6 -0.000001905 -0.000005172 -0.000003054 45 1 -0.000000926 -0.000002089 -0.000001784 46 6 -0.000001495 -0.000002437 -0.000001915 47 1 -0.000000313 -0.000000083 -0.000000656 48 6 -0.000002591 -0.000004223 -0.000002574 49 1 -0.000001210 -0.000002746 -0.000001788 50 1 -0.000000758 -0.000000683 -0.000000373 51 1 -0.000000770 -0.000002139 -0.000001062 52 1 -0.000001070 -0.000000942 -0.000001356 53 1 -0.000001457 0.000000569 -0.000001879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005699 RMS 0.000001950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.14232 0.00002 0.00012 0.00023 0.00046 Eigenvalues --- 0.00087 0.00132 0.00138 0.00157 0.00166 Eigenvalues --- 0.00180 0.00235 0.00266 0.00305 0.00343 Eigenvalues --- 0.00409 0.00509 0.00655 0.00694 0.00842 Eigenvalues --- 0.00872 0.00951 0.01182 0.01435 0.01466 Eigenvalues --- 0.01484 0.01867 0.01908 0.02251 0.02610 Eigenvalues --- 0.02647 0.03008 0.03052 0.03245 0.03453 Eigenvalues --- 0.03472 0.03612 0.04047 0.04428 0.04585 Eigenvalues --- 0.04839 0.05064 0.05118 0.05321 0.05459 Eigenvalues --- 0.05543 0.05639 0.05891 0.05934 0.05987 Eigenvalues --- 0.06250 0.06565 0.06664 0.06747 0.06989 Eigenvalues --- 0.07089 0.07454 0.07580 0.08126 0.08739 Eigenvalues --- 0.08915 0.09350 0.09544 0.09765 0.10275 Eigenvalues --- 0.10306 0.10486 0.10568 0.10607 0.11157 Eigenvalues --- 0.11497 0.11794 0.11936 0.12397 0.12735 Eigenvalues --- 0.12978 0.13232 0.13833 0.14758 0.15152 Eigenvalues --- 0.15706 0.16941 0.17861 0.18435 0.18530 Eigenvalues --- 0.19718 0.19808 0.20594 0.20836 0.21241 Eigenvalues --- 0.21964 0.22383 0.23311 0.23557 0.24421 Eigenvalues --- 0.24721 0.26257 0.26995 0.30233 0.32565 Eigenvalues --- 0.33191 0.36616 0.37703 0.38072 0.41470 Eigenvalues --- 0.43895 0.45999 0.46839 0.49418 0.49578 Eigenvalues --- 0.51230 0.53525 0.55768 0.57048 0.58043 Eigenvalues --- 0.60052 0.61919 0.62869 0.63372 0.66725 Eigenvalues --- 0.68464 0.69187 0.72292 0.74672 0.75663 Eigenvalues --- 0.76011 0.78536 0.78950 0.79376 0.80756 Eigenvalues --- 0.81093 0.83819 0.83972 0.84408 0.84881 Eigenvalues --- 0.85696 0.85855 0.86863 0.87563 0.88409 Eigenvalues --- 0.89380 0.90063 0.91525 0.93472 0.93613 Eigenvalues --- 1.00057 1.01264 1.03086 1.10754 1.13911 Eigenvalues --- 1.28118 1.30574 1.32824 Eigenvectors required to have negative eigenvalues: Y39 Y36 Z39 Y35 Z38 1 0.72853 -0.39572 0.32436 -0.26867 -0.20882 Z36 Y37 X35 Z35 X39 1 -0.15287 -0.12888 0.11814 0.09255 -0.08547 RFO step: Lambda0=6.174782907D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000006 -0.000003 0.000006 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.48460 0.00000 0.00000 0.00007 0.00008 -5.48452 Y1 -0.55597 0.00000 0.00000 -0.00008 -0.00009 -0.55606 Z1 2.73471 0.00000 0.00000 0.00010 0.00010 2.73481 X2 -6.36931 0.00000 0.00000 0.00004 0.00005 -6.36926 Y2 -2.84601 0.00000 0.00000 -0.00005 -0.00006 -2.84607 Z2 1.65263 0.00000 0.00000 0.00005 0.00005 1.65268 X3 -3.74092 0.00000 0.00000 -0.00002 -0.00001 -3.74094 Y3 0.57331 0.00000 0.00000 0.00000 0.00000 0.57331 Z3 0.71126 0.00000 0.00000 0.00007 0.00007 0.71133 X4 -3.88642 0.00000 0.00000 -0.00004 -0.00003 -3.88645 Y4 -1.14165 0.00000 0.00000 0.00004 0.00003 -1.14162 Z4 -1.31156 0.00000 0.00000 0.00004 0.00004 -1.31153 X5 0.62383 0.00000 0.00000 -0.00011 -0.00010 0.62372 Y5 1.82140 0.00000 0.00000 0.00010 0.00010 1.82150 Z5 -0.73527 0.00000 0.00000 -0.00010 -0.00009 -0.73537 X6 2.96090 0.00000 0.00000 -0.00010 -0.00009 2.96081 Y6 2.81661 0.00000 0.00000 0.00013 0.00013 2.81674 Z6 0.04723 0.00000 0.00000 -0.00018 -0.00017 0.04706 X7 -0.64110 0.00000 0.00000 -0.00021 -0.00020 -0.64131 Y7 4.06154 0.00000 0.00000 0.00010 0.00009 4.06164 Z7 -2.06479 0.00000 0.00000 -0.00002 -0.00002 -2.06481 X8 0.27255 0.00000 0.00000 -0.00015 -0.00015 0.27240 Y8 6.11370 0.00000 0.00000 0.00010 0.00010 6.11380 Z8 -0.60654 0.00000 0.00000 -0.00006 -0.00006 -0.60659 X9 -3.50554 0.00000 0.00000 -0.00021 -0.00021 -3.50575 Y9 3.99815 0.00000 0.00000 0.00006 0.00005 3.99820 Z9 -2.15034 0.00000 0.00000 0.00012 0.00012 -2.15022 X10 -4.64747 0.00000 0.00000 -0.00009 -0.00008 -4.64755 Y10 2.99341 0.00000 0.00000 0.00000 -0.00001 2.99340 Z10 0.06369 0.00000 0.00000 0.00016 0.00016 0.06385 X11 -8.41423 0.00000 0.00000 -0.00007 -0.00006 -8.41429 Y11 -1.18890 0.00001 0.00000 0.00004 0.00003 -1.18887 Z11 -2.11421 0.00000 0.00000 0.00015 0.00015 -2.11406 X12 -5.77653 0.00000 0.00000 -0.00005 -0.00004 -5.77657 Y12 -5.16186 0.00000 0.00000 0.00006 0.00005 -5.16180 Z12 -2.18233 0.00000 0.00000 -0.00004 -0.00004 -2.18237 X13 -6.15483 0.00000 0.00000 -0.00003 -0.00002 -6.15485 Y13 -2.58873 0.00000 0.00000 0.00002 0.00002 -2.58872 Z13 -1.00222 0.00000 0.00000 0.00005 0.00005 -1.00217 X14 2.81242 0.00000 0.00000 -0.00011 -0.00011 2.81231 Y14 5.53038 0.00000 0.00000 0.00013 0.00013 5.53051 Z14 0.02902 0.00000 0.00000 -0.00022 -0.00021 0.02881 X15 4.62847 0.00000 0.00000 -0.00024 -0.00024 4.62823 Y15 6.51607 0.00000 0.00000 0.00011 0.00011 6.51618 Z15 -1.97429 0.00000 0.00000 -0.00035 -0.00034 -1.97463 X16 3.36315 0.00000 0.00000 0.00005 0.00005 3.36320 Y16 6.56733 0.00000 0.00000 0.00016 0.00016 6.56750 Z16 2.63772 0.00000 0.00000 -0.00027 -0.00026 2.63746 X17 -4.47195 0.00000 0.00000 0.00014 0.00014 -4.47181 Y17 -0.98879 0.00000 0.00000 -0.00014 -0.00014 -0.98893 Z17 4.47028 0.00000 0.00000 0.00004 0.00005 4.47033 X18 -7.02925 0.00000 0.00000 0.00008 0.00008 -7.02917 Y18 0.75943 0.00000 0.00000 -0.00011 -0.00012 0.75931 Z18 3.12066 0.00000 0.00000 0.00020 0.00020 3.12086 X19 0.94633 0.00000 0.00000 -0.00015 -0.00014 0.94619 Y19 0.26222 0.00000 0.00000 0.00013 0.00012 0.26235 Z19 -2.03986 0.00000 0.00000 -0.00014 -0.00013 -2.03999 X20 0.05223 0.00000 0.00000 -0.00031 -0.00031 0.05192 Y20 4.20498 0.00000 0.00000 0.00012 0.00011 4.20510 Z20 -4.01413 0.00000 0.00000 -0.00006 -0.00005 -4.01418 X21 -4.23169 0.00000 0.00000 -0.00025 -0.00024 -4.23194 Y21 5.91365 0.00000 0.00000 0.00005 0.00005 5.91370 Z21 -2.35267 0.00000 0.00000 0.00019 0.00020 -2.35247 X22 -4.09009 0.00000 0.00000 -0.00028 -0.00027 -4.09036 Y22 2.88823 0.00000 0.00000 0.00008 0.00008 2.88831 Z22 -3.79303 0.00000 0.00000 0.00013 0.00013 -3.79290 X23 -8.13429 0.00000 0.00000 -0.00012 -0.00011 -8.13440 Y23 -0.91251 0.00000 0.00000 0.00011 0.00010 -0.91241 Z23 -4.13943 0.00000 0.00000 0.00016 0.00015 -4.13927 X24 -8.64654 0.00000 0.00000 -0.00009 -0.00008 -8.64662 Y24 0.65759 0.00000 0.00000 0.00000 -0.00001 0.65758 Z24 -1.22980 0.00000 0.00000 0.00022 0.00022 -1.22958 X25 -10.12785 0.00000 0.00000 -0.00005 -0.00004 -10.12789 Y25 -2.29978 0.00000 0.00000 0.00000 -0.00001 -2.29979 Z25 -1.82317 0.00000 0.00000 0.00015 0.00015 -1.82302 X26 -5.50521 0.00000 0.00000 -0.00015 -0.00014 -5.50535 Y26 -4.96668 0.00000 0.00000 0.00013 0.00012 -4.96656 Z26 -4.21688 0.00000 0.00000 -0.00005 -0.00005 -4.21692 X27 -7.44390 0.00000 0.00000 -0.00003 -0.00001 -7.44391 Y27 -6.32836 0.00000 0.00000 0.00003 0.00002 -6.32833 Z27 -1.85000 0.00000 0.00000 0.00000 0.00000 -1.85000 X28 -4.13147 0.00000 0.00000 -0.00001 0.00001 -4.13146 Y28 -6.10035 0.00000 0.00000 0.00006 0.00005 -6.10030 Z28 -1.37143 0.00000 0.00000 -0.00015 -0.00015 -1.37158 X29 6.55046 0.00000 0.00000 -0.00021 -0.00020 6.55026 Y29 5.90806 0.00000 0.00000 0.00013 0.00014 5.90820 Z29 -1.53440 0.00000 0.00000 -0.00045 -0.00044 -1.53483 X30 4.57821 0.00000 0.00000 -0.00026 -0.00026 4.57795 Y30 8.57833 0.00000 0.00000 0.00011 0.00011 8.57844 Z30 -2.02438 0.00000 0.00000 -0.00038 -0.00037 -2.02475 X31 4.12659 0.00000 0.00000 -0.00034 -0.00033 4.12626 Y31 5.78536 0.00000 0.00000 0.00007 0.00007 5.78543 Z31 -3.83738 0.00000 0.00000 -0.00031 -0.00030 -3.83767 X32 5.29490 0.00000 0.00000 0.00010 0.00009 5.29499 Y32 6.09148 0.00000 0.00000 0.00019 0.00020 6.09168 Z32 3.18497 0.00000 0.00000 -0.00039 -0.00038 3.18459 X33 2.04380 0.00000 0.00000 0.00015 0.00015 2.04395 Y33 5.73021 0.00000 0.00000 0.00016 0.00016 5.73037 Z33 3.97641 0.00000 0.00000 -0.00017 -0.00017 3.97624 X34 3.16563 0.00000 0.00000 0.00002 0.00002 3.16565 Y34 8.62174 0.00000 0.00000 0.00016 0.00016 8.62190 Z34 2.63709 0.00000 0.00000 -0.00028 -0.00027 2.63682 X35 -0.71275 0.00000 0.00000 0.00010 0.00010 -0.71265 Y35 2.15213 0.00000 0.00000 0.00000 -0.00001 2.15212 Z35 3.70122 0.00000 0.00000 -0.00003 -0.00002 3.70120 X36 -0.16512 0.00000 0.00000 -0.00005 -0.00004 -0.16516 Y36 -4.75493 0.00000 0.00000 0.00004 0.00004 -4.75489 Z36 2.23379 0.00000 0.00000 -0.00027 -0.00026 2.23352 X37 1.15918 0.00000 0.00000 0.00013 0.00014 1.15932 Y37 -4.32048 0.00000 0.00000 0.00008 0.00008 -4.32040 Z37 0.06374 0.00000 0.00000 -0.00015 -0.00014 0.06360 X38 -0.97748 0.00000 0.00000 0.00001 0.00001 -0.97747 Y38 0.91618 0.00000 0.00000 0.00004 0.00004 0.91622 Z38 1.52029 0.00000 0.00000 -0.00005 -0.00004 1.52025 X39 0.06730 0.00000 0.00000 0.00011 0.00012 0.06741 Y39 -1.10513 0.00000 0.00000 0.00005 0.00004 -1.10509 Z39 2.92148 0.00000 0.00000 -0.00013 -0.00012 2.92135 X40 0.05483 0.00000 0.00000 0.00026 0.00027 0.05510 Y40 -3.96904 0.00000 0.00000 0.00027 0.00026 -3.96878 Z40 -1.63212 0.00000 0.00000 -0.00019 -0.00019 -1.63231 X41 3.88489 0.00000 0.00000 0.00016 0.00017 3.88506 Y41 -4.16459 0.00000 0.00000 -0.00009 -0.00009 -4.16468 Z41 -0.22377 0.00000 0.00000 0.00003 0.00004 -0.22373 X42 5.56196 0.00000 0.00000 0.00004 0.00005 5.56201 Y42 -4.41309 0.00000 0.00000 -0.00084 -0.00084 -4.41393 Z42 1.81350 0.00000 0.00000 0.00004 0.00005 1.81356 X43 4.86651 0.00000 0.00000 0.00033 0.00035 4.86685 Y43 -3.67227 0.00000 0.00000 0.00051 0.00051 -3.67176 Z43 -2.63289 0.00000 0.00000 0.00023 0.00024 -2.63265 X44 8.14033 0.00000 0.00000 0.00008 0.00009 8.14043 Y44 -4.18127 -0.00001 0.00000 -0.00095 -0.00095 -4.18222 Z44 1.43799 0.00000 0.00000 0.00024 0.00025 1.43824 X45 4.84945 0.00000 0.00000 -0.00007 -0.00007 4.84938 Y45 -4.76622 0.00000 0.00000 -0.00140 -0.00140 -4.76762 Z45 3.69983 0.00000 0.00000 -0.00011 -0.00010 3.69973 X46 7.45193 0.00000 0.00000 0.00037 0.00038 7.45231 Y46 -3.44423 0.00000 0.00000 0.00041 0.00041 -3.44381 Z46 -3.00586 0.00000 0.00000 0.00042 0.00044 -3.00543 X47 3.58329 0.00000 0.00000 0.00044 0.00045 3.58374 Y47 -3.46924 0.00000 0.00000 0.00106 0.00106 -3.46818 Z47 -4.21914 0.00000 0.00000 0.00022 0.00023 -4.21891 X48 9.09255 0.00000 0.00000 0.00024 0.00026 9.09281 Y48 -3.69668 0.00000 0.00000 -0.00031 -0.00031 -3.69699 Z48 -0.97014 0.00000 0.00000 0.00043 0.00045 -0.96970 X49 9.42018 0.00000 0.00000 -0.00001 0.00000 9.42018 Y49 -4.37005 0.00000 0.00000 -0.00155 -0.00154 -4.37159 Z49 3.02511 0.00000 0.00000 0.00024 0.00025 3.02537 X50 8.18462 0.00000 0.00000 0.00049 0.00051 8.18513 Y50 -3.06378 0.00000 0.00000 0.00089 0.00090 -3.06288 Z50 -4.87935 0.00000 0.00000 0.00057 0.00059 -4.87876 X51 11.11271 0.00000 0.00000 0.00027 0.00029 11.11299 Y51 -3.51271 0.00000 0.00000 -0.00040 -0.00039 -3.51310 Z51 -1.25220 0.00000 0.00000 0.00059 0.00060 -1.25159 X52 0.75824 0.00000 0.00000 -0.00021 -0.00021 0.75803 Y52 -5.30047 0.00000 0.00000 -0.00007 -0.00007 -5.30054 Z52 3.97487 0.00000 0.00000 -0.00021 -0.00021 3.97466 X53 -2.19868 0.00000 0.00000 -0.00006 -0.00005 -2.19873 Y53 -4.95918 0.00000 0.00000 0.00021 0.00020 -4.95897 Z53 2.17085 0.00000 0.00000 -0.00043 -0.00043 2.17042 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy= 5.032253D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895425 -0.339850 1.451979 2 8 0 -3.345351 -1.558708 0.879640 3 6 0 -1.984824 0.273121 0.379542 4 8 0 -2.049626 -0.634878 -0.691294 5 6 0 0.312282 0.971046 -0.390653 6 8 0 1.541316 1.517236 0.021012 7 6 0 -0.377611 2.145999 -1.091960 8 8 0 0.090099 3.239115 -0.320674 9 6 0 -1.892768 2.088139 -1.133876 10 8 0 -2.485815 1.546119 0.038741 11 6 0 -4.445872 -0.698100 -1.110719 12 6 0 -3.016568 -2.777790 -1.151202 13 6 0 -3.237198 -1.419916 -0.525407 14 6 0 1.439671 2.951859 0.012458 15 6 0 2.389809 3.489465 -1.049453 16 6 0 1.725343 3.504374 1.392621 17 1 0 -2.353895 -0.560803 2.369061 18 1 0 -3.723431 0.342892 1.658472 19 1 0 0.494625 0.149227 -1.081913 20 1 0 -0.014289 2.228402 -2.124268 21 1 0 -2.293496 3.095544 -1.239445 22 1 0 -2.194570 1.496425 -2.002831 23 1 0 -4.302499 -0.548840 -2.182650 24 1 0 -4.583434 0.276642 -0.641813 25 1 0 -5.342778 -1.300531 -0.955058 26 1 0 -2.877075 -2.671570 -2.228091 27 1 0 -3.888482 -3.409270 -0.973770 28 1 0 -2.137218 -3.260629 -0.724347 29 1 0 3.412440 3.183955 -0.819139 30 1 0 2.345636 4.580211 -1.075207 31 1 0 2.128269 3.099160 -2.035006 32 1 0 2.752134 3.268839 1.679776 33 1 0 1.035959 3.049808 2.102293 34 1 0 1.603376 4.589700 1.393207 35 8 0 -0.392472 1.133276 1.958716 36 6 0 -0.045761 -2.516190 1.179225 37 6 0 0.648676 -2.274381 0.029474 38 6 0 -0.524622 0.477766 0.804517 39 8 0 0.047012 -0.583293 1.544085 40 1 0 0.059364 -2.097280 -0.866515 41 6 0 2.089205 -2.168643 -0.125829 42 6 0 2.981079 -2.286518 0.950191 43 6 0 2.601555 -1.899046 -1.401663 44 6 0 4.342903 -2.141830 0.748517 45 1 0 2.609315 -2.480016 1.949111 46 6 0 3.967141 -1.756299 -1.602003 47 1 0 1.918994 -1.802025 -2.239489 48 6 0 4.839763 -1.876574 -0.526766 49 1 0 5.023561 -2.231341 1.586816 50 1 0 4.349366 -1.548179 -2.594140 51 1 0 5.906744 -1.761978 -0.678340 52 1 0 0.449491 -2.797548 2.099292 53 1 0 -1.120074 -2.641521 1.148247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2545257 0.1803863 0.1282112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31734 -19.27325 -19.26702 -19.26493 -19.25922 Alpha occ. eigenvalues -- -19.25484 -19.24823 -10.40076 -10.39877 -10.39146 Alpha occ. eigenvalues -- -10.39140 -10.34676 -10.34403 -10.33917 -10.33689 Alpha occ. eigenvalues -- -10.33533 -10.32540 -10.31554 -10.30548 -10.30472 Alpha occ. eigenvalues -- -10.30313 -10.29992 -10.29954 -10.27912 -10.27418 Alpha occ. eigenvalues -- -10.27127 -10.26641 -1.23137 -1.21015 -1.19446 Alpha occ. eigenvalues -- -1.16168 -1.11071 -1.10524 -1.02489 -0.98334 Alpha occ. eigenvalues -- -0.92182 -0.91761 -0.91441 -0.86485 -0.85349 Alpha occ. eigenvalues -- -0.84846 -0.83778 -0.80826 -0.79876 -0.79344 Alpha occ. eigenvalues -- -0.74598 -0.74297 -0.72932 -0.71643 -0.69112 Alpha occ. eigenvalues -- -0.67947 -0.67527 -0.66574 -0.62989 -0.62544 Alpha occ. eigenvalues -- -0.61755 -0.60963 -0.59034 -0.58985 -0.58378 Alpha occ. eigenvalues -- -0.56856 -0.56306 -0.55712 -0.55274 -0.54663 Alpha occ. eigenvalues -- -0.54277 -0.53909 -0.53686 -0.52238 -0.51805 Alpha occ. eigenvalues -- -0.51618 -0.50544 -0.50262 -0.49008 -0.48869 Alpha occ. eigenvalues -- -0.48259 -0.47977 -0.47765 -0.47601 -0.47383 Alpha occ. eigenvalues -- -0.46462 -0.45920 -0.45574 -0.45117 -0.44936 Alpha occ. eigenvalues -- -0.44516 -0.44247 -0.43871 -0.43508 -0.42866 Alpha occ. eigenvalues -- -0.41735 -0.41630 -0.38830 -0.38146 -0.37220 Alpha occ. eigenvalues -- -0.36590 -0.35951 -0.34812 -0.34676 -0.32912 Alpha occ. eigenvalues -- -0.30606 Alpha virt. eigenvalues -- -0.06229 0.02744 0.04700 0.10547 0.11032 Alpha virt. eigenvalues -- 0.12310 0.12925 0.13520 0.14732 0.15345 Alpha virt. eigenvalues -- 0.15547 0.15935 0.16635 0.16957 0.17078 Alpha virt. eigenvalues -- 0.17528 0.17738 0.17915 0.18835 0.19384 Alpha virt. eigenvalues -- 0.20001 0.20037 0.20577 0.20878 0.21570 Alpha virt. eigenvalues -- 0.21951 0.22123 0.22365 0.22934 0.23355 Alpha virt. eigenvalues -- 0.23620 0.23924 0.24710 0.25059 0.25221 Alpha virt. eigenvalues -- 0.25844 0.25877 0.27049 0.27739 0.28964 Alpha virt. eigenvalues -- 0.29707 0.30505 0.30946 0.31257 0.31609 Alpha virt. eigenvalues -- 0.31957 0.32715 0.33079 0.34034 0.34854 Alpha virt. eigenvalues -- 0.35168 0.35922 0.36301 0.36655 0.36783 Alpha virt. eigenvalues -- 0.38054 0.38447 0.38677 0.39353 0.40439 Alpha virt. eigenvalues -- 0.41260 0.41781 0.42554 0.42825 0.44669 Alpha virt. eigenvalues -- 0.45100 0.45524 0.45971 0.46859 0.47853 Alpha virt. eigenvalues -- 0.48042 0.48566 0.48643 0.49212 0.49700 Alpha virt. eigenvalues -- 0.50030 0.50551 0.51017 0.51509 0.51641 Alpha virt. eigenvalues -- 0.52031 0.52520 0.52848 0.53434 0.53648 Alpha virt. eigenvalues -- 0.54505 0.54760 0.56371 0.56727 0.56800 Alpha virt. eigenvalues -- 0.57989 0.58216 0.58269 0.59128 0.59848 Alpha virt. eigenvalues -- 0.60542 0.60845 0.61066 0.61715 0.62991 Alpha virt. eigenvalues -- 0.63278 0.63834 0.64177 0.64498 0.65195 Alpha virt. eigenvalues -- 0.65596 0.65912 0.66274 0.66463 0.66989 Alpha virt. eigenvalues -- 0.67584 0.67724 0.67905 0.68169 0.68633 Alpha virt. eigenvalues -- 0.68726 0.69411 0.69757 0.69893 0.70092 Alpha virt. eigenvalues -- 0.70959 0.71503 0.71656 0.72101 0.72570 Alpha virt. eigenvalues -- 0.73215 0.73342 0.73886 0.75559 0.76093 Alpha virt. eigenvalues -- 0.76687 0.76947 0.78107 0.78667 0.78996 Alpha virt. eigenvalues -- 0.79723 0.80369 0.81776 0.82032 0.82428 Alpha virt. eigenvalues -- 0.83874 0.84241 0.86638 0.87331 0.88589 Alpha virt. eigenvalues -- 0.89429 0.90192 0.90378 0.91437 0.92393 Alpha virt. eigenvalues -- 0.93144 0.93355 0.94255 0.95226 0.96156 Alpha virt. eigenvalues -- 0.96867 0.97547 0.97981 0.99015 1.00428 Alpha virt. eigenvalues -- 1.00952 1.01136 1.01334 1.02059 1.03430 Alpha virt. eigenvalues -- 1.04757 1.06137 1.06762 1.08397 1.09185 Alpha virt. eigenvalues -- 1.09799 1.10693 1.11942 1.12251 1.13137 Alpha virt. eigenvalues -- 1.14214 1.14447 1.15397 1.15968 1.16748 Alpha virt. eigenvalues -- 1.17897 1.18144 1.19566 1.20665 1.21047 Alpha virt. eigenvalues -- 1.21576 1.22339 1.23667 1.24992 1.26259 Alpha virt. eigenvalues -- 1.27170 1.27523 1.29191 1.31458 1.32370 Alpha virt. eigenvalues -- 1.32646 1.33354 1.35510 1.36108 1.36893 Alpha virt. eigenvalues -- 1.37143 1.40689 1.40929 1.42878 1.43496 Alpha virt. eigenvalues -- 1.45400 1.45900 1.46604 1.47333 1.48056 Alpha virt. eigenvalues -- 1.49571 1.50425 1.51083 1.51223 1.51861 Alpha virt. eigenvalues -- 1.52447 1.53925 1.54322 1.54472 1.54793 Alpha virt. eigenvalues -- 1.55160 1.55891 1.56313 1.56684 1.57818 Alpha virt. eigenvalues -- 1.58026 1.58957 1.59205 1.59475 1.59978 Alpha virt. eigenvalues -- 1.60668 1.61589 1.62110 1.63135 1.63157 Alpha virt. eigenvalues -- 1.63966 1.64467 1.64799 1.65194 1.66266 Alpha virt. eigenvalues -- 1.66498 1.66981 1.67429 1.67761 1.68055 Alpha virt. eigenvalues -- 1.68526 1.69094 1.69387 1.70725 1.70816 Alpha virt. eigenvalues -- 1.71381 1.72412 1.72740 1.73269 1.74667 Alpha virt. eigenvalues -- 1.75194 1.75610 1.76028 1.76665 1.77051 Alpha virt. eigenvalues -- 1.77858 1.78708 1.79045 1.80438 1.81306 Alpha virt. eigenvalues -- 1.82308 1.82568 1.82858 1.84253 1.84742 Alpha virt. eigenvalues -- 1.84901 1.85338 1.85653 1.86020 1.86985 Alpha virt. eigenvalues -- 1.87819 1.88087 1.89590 1.90580 1.90859 Alpha virt. eigenvalues -- 1.91659 1.93080 1.94209 1.94520 1.95302 Alpha virt. eigenvalues -- 1.96514 1.96782 1.97635 1.98180 1.98721 Alpha virt. eigenvalues -- 1.99034 1.99261 1.99794 2.00125 2.00566 Alpha virt. eigenvalues -- 2.00859 2.01201 2.01781 2.02776 2.02940 Alpha virt. eigenvalues -- 2.03116 2.05191 2.05475 2.06682 2.07244 Alpha virt. eigenvalues -- 2.07705 2.09586 2.11599 2.14117 2.14365 Alpha virt. eigenvalues -- 2.15124 2.16914 2.17307 2.17995 2.19775 Alpha virt. eigenvalues -- 2.21164 2.22229 2.23479 2.24218 2.25551 Alpha virt. eigenvalues -- 2.26225 2.26864 2.27458 2.29102 2.29892 Alpha virt. eigenvalues -- 2.31868 2.33835 2.33995 2.34919 2.35238 Alpha virt. eigenvalues -- 2.36553 2.37719 2.38304 2.39615 2.40583 Alpha virt. eigenvalues -- 2.41617 2.41848 2.42394 2.43196 2.44623 Alpha virt. eigenvalues -- 2.45391 2.45732 2.47305 2.48564 2.49369 Alpha virt. eigenvalues -- 2.51033 2.51198 2.52406 2.53049 2.54185 Alpha virt. eigenvalues -- 2.55484 2.56301 2.57064 2.57795 2.60101 Alpha virt. eigenvalues -- 2.60807 2.61377 2.61745 2.62154 2.63187 Alpha virt. eigenvalues -- 2.63409 2.63929 2.64639 2.64960 2.65156 Alpha virt. eigenvalues -- 2.66070 2.66953 2.67286 2.68276 2.68774 Alpha virt. eigenvalues -- 2.68967 2.70496 2.70886 2.71290 2.71610 Alpha virt. eigenvalues -- 2.72567 2.73124 2.73558 2.74719 2.75437 Alpha virt. eigenvalues -- 2.75837 2.76914 2.78357 2.79551 2.80345 Alpha virt. eigenvalues -- 2.82617 2.83068 2.84456 2.85836 2.85976 Alpha virt. eigenvalues -- 2.86339 2.88173 2.88835 2.89450 2.91700 Alpha virt. eigenvalues -- 2.92224 2.93014 2.93491 2.94149 2.95348 Alpha virt. eigenvalues -- 2.96597 2.96952 2.97708 2.98997 2.99169 Alpha virt. eigenvalues -- 3.00078 3.01817 3.02735 3.03822 3.04342 Alpha virt. eigenvalues -- 3.05603 3.07181 3.07649 3.08313 3.10100 Alpha virt. eigenvalues -- 3.11318 3.11815 3.13801 3.15382 3.16011 Alpha virt. eigenvalues -- 3.17592 3.18596 3.19301 3.20632 3.20959 Alpha virt. eigenvalues -- 3.21495 3.24127 3.24573 3.26647 3.27389 Alpha virt. eigenvalues -- 3.27870 3.29848 3.30578 3.30704 3.32837 Alpha virt. eigenvalues -- 3.33772 3.34932 3.35350 3.37682 3.38647 Alpha virt. eigenvalues -- 3.40097 3.41951 3.43328 3.45017 3.45319 Alpha virt. eigenvalues -- 3.46941 3.48786 3.50896 3.52474 3.54232 Alpha virt. eigenvalues -- 3.56388 3.57115 3.58080 3.61602 3.63678 Alpha virt. eigenvalues -- 3.69266 3.75543 3.76384 3.86178 3.86932 Alpha virt. eigenvalues -- 3.87602 3.87780 3.88967 3.90113 3.91402 Alpha virt. eigenvalues -- 3.92655 3.92866 3.94816 3.95032 3.99060 Alpha virt. eigenvalues -- 4.00732 4.05240 4.06255 4.09942 4.10301 Alpha virt. eigenvalues -- 4.11560 4.13062 4.14142 4.19454 4.21990 Alpha virt. eigenvalues -- 4.22283 4.23030 4.23974 4.26453 4.27606 Alpha virt. eigenvalues -- 4.30754 4.34440 4.38190 4.38665 4.43795 Alpha virt. eigenvalues -- 4.44454 4.55803 4.92749 5.03400 5.09133 Alpha virt. eigenvalues -- 5.13245 5.14350 5.16579 5.19000 5.20145 Alpha virt. eigenvalues -- 5.24528 5.27836 5.33731 5.41424 5.41584 Alpha virt. eigenvalues -- 5.44442 5.49588 5.53599 5.64824 5.69220 Alpha virt. eigenvalues -- 5.79322 5.85463 5.93440 5.97060 23.64216 Alpha virt. eigenvalues -- 23.75045 23.79938 23.80976 23.85855 23.95215 Alpha virt. eigenvalues -- 23.95542 23.97617 23.99919 24.03213 24.04494 Alpha virt. eigenvalues -- 24.05159 24.05385 24.06629 24.08320 24.08772 Alpha virt. eigenvalues -- 24.18676 24.23418 24.25348 24.32028 49.99316 Alpha virt. eigenvalues -- 50.06010 50.07263 50.08172 50.11738 50.12956 Alpha virt. eigenvalues -- 50.14884 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.033048 2 O -0.380746 3 C 0.077159 4 O -0.369874 5 C 0.013772 6 O -0.386811 7 C -0.046379 8 O -0.380133 9 C 0.021213 10 O -0.374295 11 C -0.241474 12 C -0.273159 13 C 0.112532 14 C 0.146391 15 C -0.242609 16 C -0.265838 17 H 0.155243 18 H 0.149784 19 H 0.160958 20 H 0.151641 21 H 0.144718 22 H 0.147701 23 H 0.135953 24 H 0.129610 25 H 0.133511 26 H 0.140557 27 H 0.141571 28 H 0.129546 29 H 0.127655 30 H 0.125297 31 H 0.119515 32 H 0.121927 33 H 0.129044 34 H 0.123255 35 O -0.395194 36 C -0.136359 37 C -0.142345 38 C 0.443241 39 O -0.317188 40 H 0.169493 41 C -0.045409 42 C -0.078917 43 C -0.089207 44 C -0.123100 45 H 0.132990 46 C -0.121196 47 H 0.140574 48 C -0.101978 49 H 0.136956 50 H 0.137047 51 H 0.138982 52 H 0.173657 53 H 0.167667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.338075 2 O -0.380746 3 C 0.077159 4 O -0.369874 5 C 0.174731 6 O -0.386811 7 C 0.105262 8 O -0.380133 9 C 0.313632 10 O -0.374295 11 C 0.157600 12 C 0.138516 13 C 0.112532 14 C 0.146391 15 C 0.129857 16 C 0.108389 35 O -0.395194 36 C 0.204965 37 C 0.027149 38 C 0.443241 39 O -0.317188 41 C -0.045409 42 C 0.054073 43 C 0.051367 44 C 0.013856 46 C 0.015851 48 C 0.037005 APT charges: 1 1 C 0.463437 2 O -0.976318 3 C 0.942592 4 O -1.088449 5 C 0.430341 6 O -1.009220 7 C 0.543883 8 O -1.029869 9 C 0.604853 10 O -1.047258 11 C -0.105569 12 C -0.044396 13 C 1.245335 14 C 1.227685 15 C -0.067212 16 C -0.081280 17 H 0.043186 18 H -0.032987 19 H 0.004779 20 H -0.087996 21 H -0.011360 22 H -0.024554 23 H 0.006437 24 H 0.033549 25 H -0.002631 26 H 0.013588 27 H 0.011689 28 H 0.006635 29 H 0.000860 30 H -0.010560 31 H -0.004891 32 H -0.000274 33 H 0.070357 34 H -0.006474 35 O -1.452653 36 C -0.665679 37 C 0.500093 38 C 0.567790 39 O 0.870516 40 H 0.081494 41 C -0.270584 42 C 0.017639 43 C 0.021164 44 C -0.135516 45 H 0.070041 46 C -0.106180 47 H 0.064345 48 C 0.003792 49 H 0.046135 50 H 0.046951 51 H 0.049059 52 H 0.119395 53 H 0.154287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473636 2 O -0.976318 3 C 0.942592 4 O -1.088449 5 C 0.435120 6 O -1.009220 7 C 0.455887 8 O -1.029869 9 C 0.568939 10 O -1.047258 11 C -0.068213 12 C -0.012484 13 C 1.245335 14 C 1.227685 15 C -0.081803 16 C -0.017671 35 O -1.452653 36 C -0.391996 37 C 0.581587 38 C 0.567790 39 O 0.870516 41 C -0.270584 42 C 0.087680 43 C 0.085509 44 C -0.089381 46 C -0.059230 48 C 0.052851 Electronic spatial extent (au): = 8997.4046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5393 Y= -4.5956 Z= -6.1547 Tot= 7.8339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.1700 YY= -156.0478 ZZ= -152.6636 XY= 0.7071 XZ= 5.6934 YZ= -7.2633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1238 YY= -6.7540 ZZ= -3.3698 XY= 0.7071 XZ= 5.6934 YZ= -7.2633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1769 YYY= 21.1218 ZZZ= -16.7151 XYY= -0.8781 XXY= -15.8117 XXZ= -21.8292 XZZ= 2.0617 YZZ= -12.2151 YYZ= -1.5558 XYZ= -11.1810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5749.1350 YYYY= -4322.2436 ZZZZ= -1249.1453 XXXY= -72.4619 XXXZ= 57.9128 YYYX= 178.6224 YYYZ= -50.1414 ZZZX= -9.9721 ZZZY= -47.4213 XXYY= -1748.9013 XXZZ= -1182.0613 YYZZ= -889.0677 XXYZ= 19.6544 YYXZ= 78.7894 ZZXY= -29.8099 N-N= 2.863176530770D+03 E-N=-8.777495878624D+03 KE= 1.299480384022D+03 Exact polarizability: 396.147 -37.135 341.588 -31.320 23.119 317.071 Approx polarizability: 297.916 -22.715 297.611 -23.557 29.646 285.150 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -505.8144 -10.3023 -5.3850 -0.0006 0.0002 0.0005 Low frequencies --- 4.5294 11.9208 24.9664 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 345.9737836 359.5976195 97.7214331 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 -- -505.8144 10.9386 24.8917 Red. masses -- 14.0713 4.0515 5.1166 Frc consts -- 2.1211 0.0003 0.0019 IR Inten -- 2531.6023 0.8807 0.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.01 2 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 3 6 0.03 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.01 0.01 4 8 0.01 -0.02 0.01 0.02 -0.01 0.00 -0.04 0.01 -0.01 5 6 -0.01 -0.02 0.06 0.03 -0.02 0.04 -0.01 -0.07 -0.02 6 8 0.02 0.01 -0.01 0.02 -0.02 0.07 0.02 -0.12 -0.05 7 6 0.00 -0.02 0.03 0.05 -0.03 0.01 0.01 -0.04 0.00 8 8 0.01 0.01 -0.01 0.04 -0.02 0.01 0.08 -0.06 -0.01 9 6 0.00 -0.01 0.02 0.06 -0.02 -0.03 0.01 0.01 0.03 10 8 -0.01 -0.02 -0.01 0.02 0.00 -0.04 0.01 0.01 0.03 11 6 0.00 0.00 0.00 0.03 -0.02 -0.04 -0.05 0.04 0.03 12 6 -0.01 0.00 0.00 0.03 -0.02 0.02 -0.07 0.02 -0.02 13 6 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.00 14 6 0.00 -0.01 0.00 0.03 -0.02 0.05 0.07 -0.12 -0.05 15 6 0.00 0.00 0.00 0.06 -0.04 0.07 0.07 -0.16 -0.07 16 6 0.00 0.00 0.00 -0.01 -0.01 0.06 0.14 -0.13 -0.05 17 1 0.00 0.02 0.00 -0.04 0.04 -0.01 -0.01 -0.02 0.00 18 1 -0.01 -0.01 0.00 -0.03 0.03 -0.05 0.00 0.00 0.02 19 1 0.00 0.02 0.01 0.05 -0.03 0.05 -0.06 -0.07 -0.03 20 1 0.01 -0.04 0.03 0.08 -0.04 0.02 -0.01 -0.05 -0.01 21 1 0.01 -0.01 0.01 0.06 -0.02 -0.05 0.04 0.03 0.06 22 1 0.01 0.00 0.00 0.08 -0.03 -0.03 -0.03 0.04 0.03 23 1 0.00 0.00 0.00 0.05 -0.04 -0.05 -0.06 0.05 0.03 24 1 0.01 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.04 0.04 25 1 0.00 0.00 0.00 0.02 -0.02 -0.05 -0.05 0.05 0.03 26 1 0.00 0.00 0.00 0.06 -0.04 0.02 -0.09 0.03 -0.02 27 1 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.07 0.03 -0.01 28 1 -0.01 -0.02 -0.01 0.02 -0.02 0.05 -0.07 0.01 -0.04 29 1 0.00 0.00 0.00 0.05 -0.04 0.11 0.06 -0.20 -0.10 30 1 0.00 0.00 0.00 0.07 -0.04 0.06 0.11 -0.15 -0.07 31 1 0.00 0.00 0.00 0.09 -0.05 0.07 0.02 -0.15 -0.07 32 1 0.00 0.01 0.00 -0.02 -0.02 0.09 0.14 -0.17 -0.08 33 1 -0.02 -0.05 -0.04 -0.03 0.00 0.04 0.14 -0.10 -0.03 34 1 -0.01 0.00 0.01 0.00 -0.01 0.04 0.18 -0.12 -0.05 35 8 -0.12 0.26 -0.07 -0.03 0.00 0.02 0.02 -0.05 -0.01 36 6 -0.08 0.45 0.15 0.01 0.00 0.05 -0.02 -0.06 -0.02 37 6 0.07 0.16 -0.01 -0.03 -0.02 0.03 -0.01 -0.03 -0.01 38 6 0.04 0.02 0.22 0.00 -0.01 0.02 0.00 -0.04 -0.01 39 8 0.09 -0.67 -0.29 -0.03 -0.01 0.04 -0.02 -0.06 -0.01 40 1 0.04 0.12 0.00 -0.06 -0.07 0.04 -0.01 -0.05 -0.02 41 6 -0.01 0.01 0.00 -0.04 0.02 -0.01 -0.01 0.04 0.01 42 6 0.00 -0.01 0.02 -0.02 0.23 -0.01 -0.02 0.05 0.02 43 6 0.00 0.01 -0.02 -0.07 -0.16 -0.06 -0.01 0.14 0.03 44 6 -0.01 -0.01 0.01 -0.03 0.26 -0.05 -0.03 0.17 0.05 45 1 0.00 0.00 0.02 0.00 0.39 0.03 -0.03 -0.02 0.00 46 6 -0.01 0.00 -0.01 -0.08 -0.14 -0.11 -0.02 0.25 0.06 47 1 -0.01 0.02 -0.01 -0.09 -0.32 -0.07 0.00 0.13 0.02 48 6 -0.02 0.00 0.00 -0.06 0.07 -0.10 -0.03 0.27 0.07 49 1 -0.01 0.00 0.00 -0.01 0.43 -0.05 -0.04 0.18 0.06 50 1 0.00 -0.01 0.00 -0.10 -0.28 -0.15 -0.01 0.33 0.08 51 1 -0.02 0.00 0.01 -0.07 0.09 -0.14 -0.03 0.36 0.10 52 1 -0.07 0.07 0.03 0.04 0.02 0.04 -0.02 -0.05 -0.02 53 1 -0.02 0.06 -0.02 0.01 -0.03 0.09 -0.01 -0.08 -0.03 4 5 6 A A A Frequencies -- 38.4846 53.3622 76.5128 Red. masses -- 4.0701 4.1921 4.0432 Frc consts -- 0.0036 0.0070 0.0139 IR Inten -- 1.8651 0.3875 2.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.03 -0.02 -0.08 -0.02 -0.01 -0.05 0.03 2 8 0.00 -0.02 0.00 0.06 -0.08 -0.09 -0.11 0.02 -0.06 3 6 0.00 -0.01 0.02 -0.02 0.01 0.03 0.03 -0.04 0.07 4 8 -0.03 0.03 -0.01 0.03 0.07 -0.02 0.06 -0.03 0.06 5 6 -0.03 0.01 -0.04 -0.06 0.01 0.01 0.02 -0.02 0.09 6 8 -0.02 0.01 -0.07 -0.02 -0.02 -0.03 -0.01 0.04 0.10 7 6 -0.06 0.03 0.02 -0.06 0.04 0.06 0.00 -0.08 0.01 8 8 -0.03 0.01 0.03 0.01 0.02 0.05 -0.03 -0.02 -0.08 9 6 -0.06 0.03 0.07 -0.07 0.09 0.12 0.00 -0.09 0.02 10 8 -0.01 0.00 0.08 -0.05 0.02 0.10 0.03 -0.04 0.06 11 6 -0.05 0.07 0.06 0.05 -0.06 -0.07 0.09 0.18 -0.10 12 6 -0.07 0.06 -0.07 0.19 0.03 -0.14 -0.07 0.07 -0.08 13 6 -0.04 0.04 0.00 0.08 -0.01 -0.08 -0.01 0.06 -0.05 14 6 -0.02 0.01 -0.03 0.03 -0.02 -0.05 -0.03 0.03 -0.05 15 6 -0.06 0.04 -0.05 -0.03 -0.07 -0.12 -0.03 -0.06 -0.10 16 6 0.03 -0.03 -0.03 0.15 -0.02 -0.07 -0.05 0.18 -0.10 17 1 0.06 -0.09 0.00 -0.03 -0.09 -0.01 -0.02 -0.16 0.01 18 1 0.05 -0.05 0.09 -0.06 -0.14 -0.02 0.04 -0.01 0.09 19 1 -0.05 0.03 -0.06 -0.11 0.02 0.00 0.07 -0.04 0.12 20 1 -0.09 0.06 0.01 -0.11 0.04 0.04 -0.01 -0.15 0.00 21 1 -0.06 0.04 0.12 -0.04 0.11 0.21 0.00 -0.09 -0.01 22 1 -0.09 0.06 0.07 -0.12 0.16 0.09 -0.02 -0.12 0.05 23 1 -0.08 0.12 0.07 0.05 -0.01 -0.06 0.18 0.23 -0.08 24 1 -0.03 0.05 0.11 -0.01 -0.09 -0.03 0.11 0.16 -0.06 25 1 -0.05 0.07 0.06 0.08 -0.12 -0.10 0.03 0.23 -0.21 26 1 -0.12 0.10 -0.07 0.22 0.10 -0.13 0.02 0.10 -0.07 27 1 -0.07 0.06 -0.06 0.22 -0.03 -0.20 -0.14 0.13 -0.18 28 1 -0.06 0.03 -0.12 0.20 0.07 -0.12 -0.15 -0.02 -0.03 29 1 -0.05 0.04 -0.10 -0.03 -0.10 -0.19 -0.02 -0.02 -0.06 30 1 -0.07 0.04 -0.02 0.00 -0.06 -0.13 -0.05 -0.07 -0.22 31 1 -0.10 0.06 -0.05 -0.11 -0.07 -0.10 -0.01 -0.18 -0.06 32 1 0.05 -0.03 -0.07 0.16 -0.05 -0.15 -0.05 0.25 -0.07 33 1 0.06 -0.05 -0.01 0.19 0.00 -0.02 -0.04 0.21 -0.06 34 1 0.03 -0.03 0.01 0.17 -0.02 -0.07 -0.10 0.17 -0.20 35 8 0.05 -0.05 -0.01 -0.02 0.05 0.02 0.01 -0.04 0.09 36 6 -0.01 -0.03 -0.12 0.00 0.03 0.10 0.01 -0.03 0.00 37 6 0.03 0.01 -0.08 -0.03 0.02 0.09 0.02 -0.03 0.00 38 6 0.01 -0.02 -0.02 -0.03 0.03 0.04 0.02 -0.03 0.09 39 8 0.03 -0.04 -0.07 -0.01 0.04 0.05 0.02 -0.04 0.07 40 1 0.07 0.02 -0.10 -0.04 0.01 0.10 0.02 -0.02 0.00 41 6 0.04 0.00 -0.02 -0.03 0.01 0.05 0.01 -0.02 0.00 42 6 -0.02 0.14 0.05 0.00 0.01 0.03 0.02 -0.01 -0.01 43 6 0.12 -0.15 -0.02 -0.06 -0.02 0.03 0.00 -0.01 -0.01 44 6 -0.01 0.12 0.11 -0.01 -0.02 -0.01 0.02 0.01 -0.02 45 1 -0.08 0.28 0.06 0.02 0.03 0.04 0.03 -0.02 -0.01 46 6 0.13 -0.18 0.04 -0.07 -0.05 -0.01 0.00 0.02 -0.02 47 1 0.16 -0.24 -0.07 -0.09 -0.02 0.05 0.00 -0.01 0.00 48 6 0.07 -0.05 0.11 -0.04 -0.05 -0.03 0.01 0.02 -0.02 49 1 -0.06 0.23 0.17 0.02 -0.02 -0.03 0.03 0.01 -0.03 50 1 0.19 -0.30 0.04 -0.09 -0.07 -0.02 -0.01 0.03 -0.02 51 1 0.08 -0.07 0.16 -0.04 -0.08 -0.07 0.00 0.04 -0.03 52 1 -0.05 -0.07 -0.11 0.02 0.05 0.10 0.01 -0.05 0.00 53 1 -0.01 -0.01 -0.16 0.00 0.01 0.12 0.01 -0.02 -0.02 7 8 9 A A A Frequencies -- 78.5756 96.6435 110.9379 Red. masses -- 6.1888 4.2082 3.6169 Frc consts -- 0.0225 0.0232 0.0262 IR Inten -- 10.5820 2.8990 3.5646 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.01 -0.03 0.02 0.00 0.03 -0.04 -0.02 2 8 0.12 -0.03 0.00 0.07 -0.04 0.04 0.13 -0.08 -0.01 3 6 0.09 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 -0.02 4 8 0.07 0.01 -0.01 -0.01 0.02 0.01 -0.06 0.07 -0.07 5 6 0.07 0.03 -0.04 0.01 0.02 0.08 0.00 -0.01 0.00 6 8 0.06 0.08 -0.05 -0.02 0.03 0.14 -0.02 0.00 0.04 7 6 0.02 0.01 -0.02 0.03 0.00 0.02 0.01 -0.03 -0.05 8 8 -0.03 0.02 -0.02 0.05 0.04 -0.04 0.03 0.02 -0.13 9 6 0.02 -0.03 0.00 0.03 0.02 0.01 0.00 0.01 0.00 10 8 0.07 -0.01 0.02 0.00 0.03 0.00 0.02 0.03 0.03 11 6 0.06 0.00 0.05 -0.02 -0.14 0.06 -0.12 0.02 0.18 12 6 0.08 0.01 -0.04 0.10 -0.05 0.05 -0.03 0.08 -0.15 13 6 0.09 -0.01 0.00 0.04 -0.05 0.04 -0.02 0.02 -0.01 14 6 -0.02 0.08 -0.02 0.03 0.02 -0.01 0.00 0.00 -0.01 15 6 -0.05 0.16 -0.01 0.07 -0.13 -0.05 0.11 -0.06 0.06 16 6 -0.05 0.07 -0.01 0.03 0.15 -0.06 -0.14 0.06 0.00 17 1 0.14 -0.04 0.00 -0.05 0.10 0.04 0.04 0.00 -0.01 18 1 0.11 -0.05 0.04 -0.08 -0.02 -0.07 -0.03 -0.11 -0.02 19 1 0.11 0.04 -0.04 0.05 0.02 0.09 0.03 -0.02 0.02 20 1 0.01 0.03 -0.03 0.03 -0.05 0.02 -0.01 -0.10 -0.06 21 1 0.00 -0.04 -0.01 0.04 0.03 0.00 0.03 0.03 0.02 22 1 0.01 -0.05 0.02 0.03 0.02 0.01 -0.06 0.02 0.02 23 1 0.04 0.02 0.05 -0.06 -0.16 0.05 -0.26 0.09 0.17 24 1 0.07 -0.01 0.08 -0.05 -0.13 0.03 -0.10 -0.01 0.26 25 1 0.07 -0.01 0.06 0.02 -0.18 0.11 -0.08 -0.02 0.26 26 1 0.05 0.04 -0.04 0.06 -0.05 0.04 -0.15 0.19 -0.15 27 1 0.09 0.00 -0.04 0.15 -0.10 0.08 0.02 0.03 -0.12 28 1 0.09 0.00 -0.08 0.15 0.00 0.01 0.04 0.09 -0.28 29 1 -0.03 0.22 -0.02 0.05 -0.13 0.00 0.08 -0.07 0.18 30 1 -0.11 0.16 0.03 0.11 -0.13 -0.18 0.14 -0.06 0.01 31 1 -0.03 0.18 -0.02 0.08 -0.23 -0.01 0.19 -0.10 0.06 32 1 -0.04 0.13 -0.01 0.02 0.17 -0.02 -0.18 0.06 0.13 33 1 -0.02 0.02 -0.01 0.02 0.23 -0.02 -0.23 0.10 -0.05 34 1 -0.12 0.06 0.01 0.05 0.15 -0.16 -0.13 0.06 -0.06 35 8 0.16 -0.07 -0.01 -0.04 -0.02 0.06 -0.03 -0.01 -0.01 36 6 -0.13 -0.11 0.01 -0.07 0.02 -0.18 0.03 -0.03 0.07 37 6 -0.14 -0.10 0.01 -0.04 0.04 -0.16 0.02 -0.01 0.07 38 6 0.10 -0.02 -0.03 -0.03 0.01 0.04 -0.01 -0.01 -0.02 39 8 0.08 -0.07 -0.08 -0.06 -0.02 0.01 -0.01 -0.02 -0.01 40 1 -0.14 -0.07 0.02 -0.02 0.08 -0.17 0.01 -0.03 0.07 41 6 -0.14 -0.10 0.01 -0.04 0.02 -0.10 0.02 0.00 0.05 42 6 -0.16 -0.06 0.03 -0.10 0.01 -0.05 0.05 0.00 0.02 43 6 -0.14 -0.06 0.03 0.04 0.02 -0.07 -0.01 0.00 0.03 44 6 -0.16 0.04 0.06 -0.09 -0.01 0.03 0.05 0.00 -0.02 45 1 -0.16 -0.09 0.02 -0.17 0.02 -0.07 0.08 0.00 0.03 46 6 -0.14 0.05 0.06 0.06 0.00 0.01 -0.02 0.00 0.00 47 1 -0.13 -0.09 0.01 0.09 0.04 -0.11 -0.03 0.00 0.05 48 6 -0.16 0.11 0.07 -0.01 -0.02 0.06 0.01 -0.01 -0.03 49 1 -0.17 0.08 0.07 -0.14 -0.02 0.08 0.07 -0.01 -0.03 50 1 -0.14 0.09 0.07 0.12 -0.01 0.04 -0.05 -0.01 -0.02 51 1 -0.16 0.20 0.10 0.00 -0.04 0.13 0.01 -0.01 -0.06 52 1 -0.13 -0.12 0.00 -0.09 -0.05 -0.19 0.05 0.00 0.07 53 1 -0.14 -0.04 0.03 -0.07 0.05 -0.19 0.04 -0.07 0.07 10 11 12 A A A Frequencies -- 129.3593 135.5563 150.8988 Red. masses -- 4.2669 5.0760 5.1433 Frc consts -- 0.0421 0.0550 0.0690 IR Inten -- 2.8638 6.2031 6.3840 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 -0.07 0.09 -0.03 0.03 -0.05 0.01 2 8 0.03 -0.05 -0.01 -0.04 0.07 0.00 0.07 -0.06 0.00 3 6 0.02 -0.06 -0.09 -0.05 0.06 -0.02 0.01 -0.02 0.00 4 8 -0.03 -0.08 -0.07 -0.07 0.08 -0.03 0.04 -0.03 0.02 5 6 0.07 0.03 0.02 -0.02 0.04 0.01 0.00 -0.02 0.01 6 8 0.03 0.05 0.13 -0.03 0.04 0.06 0.01 -0.02 -0.01 7 6 0.06 0.06 0.06 -0.01 0.06 0.02 0.00 -0.02 0.01 8 8 0.00 0.02 0.16 -0.01 0.05 0.04 -0.01 -0.03 0.03 9 6 0.07 -0.02 -0.04 -0.01 0.09 0.02 0.00 -0.04 -0.02 10 8 0.01 -0.07 -0.10 -0.02 0.08 0.00 -0.03 -0.04 -0.03 11 6 -0.08 0.01 0.09 -0.06 -0.07 -0.05 0.02 0.06 0.09 12 6 -0.17 -0.04 -0.05 0.05 0.01 0.07 -0.04 0.03 -0.09 13 6 -0.06 -0.04 -0.02 -0.03 0.02 0.00 0.02 0.00 0.01 14 6 0.03 0.05 0.04 -0.01 0.04 0.01 0.00 -0.02 0.02 15 6 -0.09 0.02 -0.10 -0.03 -0.01 -0.04 -0.02 0.00 0.02 16 6 0.19 0.12 -0.02 0.04 0.09 -0.02 0.02 -0.05 0.02 17 1 0.06 -0.01 -0.06 -0.09 0.12 -0.01 0.04 -0.03 0.01 18 1 0.04 -0.04 -0.05 -0.07 0.09 -0.07 0.00 -0.08 0.02 19 1 0.12 0.07 -0.02 0.01 0.05 0.00 -0.02 -0.04 0.04 20 1 0.10 0.14 0.09 -0.01 0.07 0.03 0.01 -0.01 0.01 21 1 0.02 -0.04 -0.06 0.01 0.11 0.04 -0.01 -0.05 -0.04 22 1 0.17 -0.02 -0.07 -0.02 0.12 0.00 0.03 -0.06 -0.02 23 1 -0.16 0.02 0.08 -0.07 -0.13 -0.06 -0.03 0.12 0.10 24 1 -0.02 0.01 0.10 -0.09 -0.04 -0.11 0.05 0.04 0.15 25 1 -0.08 0.04 0.15 -0.04 -0.09 -0.01 0.01 0.07 0.10 26 1 -0.28 -0.04 -0.06 0.06 -0.05 0.06 0.00 0.11 -0.07 27 1 -0.17 -0.01 0.05 0.09 -0.04 0.10 -0.08 0.07 -0.16 28 1 -0.14 -0.07 -0.14 0.08 0.08 0.10 -0.08 -0.05 -0.09 29 1 -0.06 0.06 -0.18 -0.03 -0.01 -0.06 -0.01 0.01 0.00 30 1 -0.13 0.01 -0.16 -0.02 -0.01 -0.09 -0.03 0.00 0.04 31 1 -0.16 -0.05 -0.05 -0.06 -0.04 -0.02 -0.03 0.02 0.01 32 1 0.24 0.17 -0.15 0.05 0.11 -0.05 0.02 -0.07 0.00 33 1 0.30 0.12 0.08 0.06 0.10 0.01 0.02 -0.04 0.02 34 1 0.15 0.12 -0.05 0.02 0.09 -0.05 0.04 -0.04 0.04 35 8 -0.07 0.00 -0.05 0.00 -0.08 0.01 -0.09 0.18 -0.03 36 6 0.00 -0.02 0.04 0.07 -0.08 0.06 -0.01 0.25 -0.02 37 6 -0.01 0.03 0.05 0.07 -0.22 0.03 0.01 -0.09 -0.08 38 6 0.01 -0.02 -0.05 -0.03 0.00 -0.02 -0.01 0.05 0.02 39 8 0.00 0.00 -0.01 -0.03 -0.09 -0.09 -0.01 0.16 0.12 40 1 -0.01 0.05 0.06 0.07 -0.29 0.01 0.03 -0.18 -0.11 41 6 -0.01 0.03 0.04 0.07 -0.22 0.01 0.01 -0.18 -0.09 42 6 0.01 0.02 0.02 0.10 -0.16 0.00 -0.02 -0.16 -0.06 43 6 -0.03 0.02 0.03 0.04 -0.18 0.00 0.04 -0.16 -0.07 44 6 0.01 -0.01 -0.01 0.08 0.04 -0.01 -0.03 0.02 0.02 45 1 0.03 0.03 0.03 0.13 -0.23 0.00 -0.04 -0.23 -0.08 46 6 -0.03 0.00 0.00 0.02 0.01 0.00 0.03 0.02 0.00 47 1 -0.05 0.03 0.05 0.02 -0.26 0.01 0.07 -0.22 -0.10 48 6 -0.01 -0.02 -0.02 0.04 0.15 0.00 -0.01 0.15 0.05 49 1 0.03 -0.02 -0.02 0.10 0.11 -0.02 -0.06 0.08 0.04 50 1 -0.05 -0.01 -0.01 -0.02 0.06 -0.01 0.06 0.08 0.02 51 1 -0.01 -0.05 -0.05 0.02 0.32 0.00 -0.02 0.33 0.11 52 1 0.00 -0.02 0.04 0.07 0.03 0.09 -0.04 0.28 0.00 53 1 0.00 -0.03 0.04 0.07 -0.12 0.08 -0.02 0.30 -0.02 13 14 15 A A A Frequencies -- 167.4046 194.2410 202.9955 Red. masses -- 3.9471 1.0383 1.1117 Frc consts -- 0.0652 0.0231 0.0270 IR Inten -- 5.3529 0.2264 0.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.02 -0.01 0.00 0.00 0.01 0.01 0.00 2 8 -0.09 -0.03 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 3 6 0.01 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 4 8 -0.01 -0.09 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 5 6 -0.02 0.08 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 6 8 -0.02 0.05 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 7 6 -0.03 0.10 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 8 8 0.08 0.12 -0.07 0.00 0.01 0.00 -0.02 0.00 0.01 9 6 -0.05 0.09 0.13 0.00 0.00 0.00 -0.01 -0.01 -0.02 10 8 -0.02 -0.08 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.01 -0.03 -0.08 -0.02 -0.02 0.02 0.02 0.02 0.01 12 6 -0.11 -0.11 0.06 0.01 0.01 -0.02 0.01 0.01 0.00 13 6 -0.04 -0.06 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 14 6 0.05 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 15 6 0.18 -0.04 0.06 0.01 0.00 0.00 -0.03 -0.02 -0.01 16 6 -0.01 0.05 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 17 1 0.12 -0.20 -0.04 -0.01 0.01 0.00 0.01 0.01 0.00 18 1 0.13 -0.06 0.14 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.02 0.11 -0.08 0.00 0.01 -0.01 0.00 0.01 -0.01 20 1 -0.12 0.07 -0.02 0.00 0.01 0.00 0.00 0.02 0.00 21 1 -0.06 0.11 0.29 0.00 0.00 0.00 -0.02 -0.01 -0.03 22 1 -0.09 0.22 0.05 0.00 0.00 0.00 0.01 -0.02 -0.01 23 1 0.07 -0.04 -0.08 -0.16 -0.25 -0.03 0.03 0.03 0.01 24 1 0.02 -0.02 -0.09 0.13 0.09 -0.16 0.01 0.01 0.02 25 1 -0.02 0.00 -0.13 -0.05 0.10 0.27 0.02 0.02 -0.01 26 1 -0.12 -0.20 0.05 0.51 0.11 0.06 0.01 0.01 0.00 27 1 -0.13 -0.05 0.13 -0.18 0.14 -0.49 0.01 0.01 -0.01 28 1 -0.12 -0.12 0.08 -0.27 -0.20 0.32 0.01 0.00 0.00 29 1 0.13 -0.14 0.15 0.00 0.00 0.00 0.01 0.22 0.13 30 1 0.29 -0.04 0.03 0.01 0.00 0.00 -0.24 -0.04 -0.21 31 1 0.22 -0.04 0.05 0.01 0.00 0.00 0.12 -0.26 0.05 32 1 -0.06 -0.07 0.11 0.00 0.00 0.00 -0.14 -0.47 0.17 33 1 -0.13 0.16 -0.04 0.00 0.01 0.00 -0.29 0.33 -0.05 34 1 0.13 0.07 -0.04 0.01 0.01 0.00 0.51 0.04 -0.07 35 8 -0.01 0.03 -0.06 0.00 -0.01 -0.01 0.02 0.00 -0.02 36 6 -0.01 0.03 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 37 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 39 8 0.10 0.07 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 40 1 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 -0.03 0.00 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 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 52 1 -0.01 0.04 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 53 1 -0.01 0.08 0.03 0.01 0.00 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 216.1062 225.1895 244.4038 Red. masses -- 3.7047 4.1035 1.3495 Frc consts -- 0.1019 0.1226 0.0475 IR Inten -- 3.2232 2.7466 0.0458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.08 -0.01 -0.03 0.01 0.01 -0.02 2 8 0.12 -0.04 0.05 0.00 -0.04 -0.01 0.06 0.00 -0.02 3 6 -0.02 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.01 4 8 0.12 -0.07 0.06 0.00 -0.03 0.01 0.03 0.01 -0.03 5 6 -0.08 0.06 0.00 0.01 0.03 0.08 -0.01 -0.02 0.00 6 8 -0.07 0.01 -0.01 0.07 0.06 -0.12 -0.01 -0.02 0.00 7 6 -0.05 0.08 0.00 0.02 -0.01 0.01 -0.01 -0.01 0.00 8 8 -0.01 0.07 0.00 0.07 0.07 -0.12 -0.01 -0.02 0.01 9 6 -0.05 0.04 -0.06 0.02 0.02 0.02 -0.01 0.05 0.04 10 8 -0.10 -0.03 -0.12 0.00 -0.01 0.00 0.01 0.01 0.03 11 6 0.16 0.13 0.07 -0.01 -0.02 0.01 0.05 0.04 -0.02 12 6 -0.04 -0.01 0.00 -0.06 -0.04 -0.01 -0.04 -0.03 0.04 13 6 0.09 -0.01 0.05 -0.01 -0.03 0.00 0.03 0.01 -0.02 14 6 -0.02 0.00 0.00 0.07 0.07 -0.09 -0.01 -0.02 0.00 15 6 0.04 -0.08 0.01 0.05 0.23 -0.03 -0.03 -0.02 -0.01 16 6 0.01 -0.03 0.00 0.08 -0.07 -0.04 -0.04 0.00 0.00 17 1 -0.04 0.14 0.03 -0.15 0.05 0.02 0.00 0.04 -0.01 18 1 -0.09 -0.02 -0.08 -0.12 -0.02 -0.13 -0.01 0.00 -0.06 19 1 -0.12 0.05 -0.01 -0.04 -0.01 0.12 -0.01 -0.02 0.00 20 1 -0.03 0.07 0.01 0.03 -0.12 0.00 -0.02 -0.01 0.00 21 1 -0.09 0.03 -0.05 0.04 0.03 0.05 0.04 0.08 0.12 22 1 0.02 0.06 -0.10 0.01 0.05 0.00 -0.08 0.12 0.01 23 1 0.24 0.21 0.09 -0.06 -0.09 0.00 -0.15 -0.36 -0.10 24 1 0.21 0.10 0.13 0.04 0.02 -0.04 0.34 0.23 -0.33 25 1 0.11 0.18 -0.03 -0.02 0.02 0.09 -0.03 0.27 0.39 26 1 0.01 0.02 0.01 -0.13 -0.05 -0.02 -0.24 -0.14 0.00 27 1 -0.12 0.09 -0.06 -0.07 -0.01 0.04 -0.01 -0.02 0.26 28 1 -0.11 -0.13 0.00 -0.05 -0.06 -0.06 0.03 0.01 -0.07 29 1 -0.03 -0.41 -0.09 0.10 0.42 0.00 0.00 0.12 0.06 30 1 0.36 -0.07 0.16 -0.15 0.23 0.03 -0.15 -0.03 -0.12 31 1 -0.12 0.13 -0.03 0.15 0.24 -0.06 0.05 -0.15 0.02 32 1 0.02 -0.02 -0.03 0.00 -0.34 0.01 -0.02 0.09 0.00 33 1 0.04 -0.05 0.01 -0.06 0.02 -0.11 0.00 -0.06 0.00 34 1 0.00 -0.03 0.04 0.33 -0.04 0.05 -0.14 -0.01 0.00 35 8 -0.02 -0.04 0.04 -0.13 -0.06 0.15 -0.01 0.01 -0.01 36 6 -0.04 -0.09 -0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 37 6 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 38 6 -0.06 0.05 0.00 -0.02 0.00 0.10 0.00 -0.01 0.00 39 8 -0.06 -0.04 -0.08 -0.10 -0.06 0.09 -0.02 0.00 0.02 40 1 0.04 0.00 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 41 6 0.01 -0.01 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 42 6 0.03 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 43 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 45 1 0.05 0.00 0.03 0.02 -0.01 0.01 -0.01 0.00 0.00 46 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.03 -0.02 0.04 0.00 -0.01 0.01 0.00 0.01 0.00 48 6 0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 49 1 0.05 0.02 -0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 50 1 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 51 1 0.00 0.01 -0.04 0.00 0.02 -0.01 0.00 -0.01 0.00 52 1 -0.07 -0.08 -0.01 -0.03 -0.07 -0.02 0.01 0.01 0.00 53 1 -0.04 -0.07 -0.08 -0.01 -0.05 -0.05 0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 252.4516 255.0233 279.2344 Red. masses -- 1.1370 2.6573 2.2159 Frc consts -- 0.0427 0.1018 0.1018 IR Inten -- 1.4254 23.5514 11.4422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 -0.01 -0.09 0.00 0.01 2 8 0.01 0.00 0.02 0.02 0.00 0.00 -0.06 -0.02 0.00 3 6 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 0.04 4 8 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.03 0.06 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.05 0.00 6 8 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 8 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.06 0.00 9 6 -0.01 0.04 0.02 0.00 0.02 0.00 -0.01 -0.08 -0.07 10 8 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.05 11 6 0.02 0.02 0.01 0.02 0.04 0.01 -0.03 -0.01 0.02 12 6 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.03 0.04 -0.07 13 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 14 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 15 6 0.01 0.01 0.00 -0.01 0.01 -0.01 0.06 -0.02 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.01 17 1 0.02 0.01 0.00 0.05 -0.01 -0.02 -0.13 0.01 0.04 18 1 0.01 0.00 0.01 0.03 0.00 0.02 -0.10 0.00 -0.04 19 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.08 0.04 0.00 20 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 21 1 0.02 0.06 0.08 0.01 0.02 0.03 -0.13 -0.15 -0.21 22 1 -0.03 0.10 -0.01 -0.02 0.04 -0.01 0.12 -0.22 -0.02 23 1 0.15 0.22 0.06 0.07 0.12 0.02 -0.17 -0.20 -0.03 24 1 -0.10 -0.08 0.17 0.00 0.01 0.07 0.10 0.08 -0.13 25 1 0.04 -0.07 -0.21 0.01 0.04 -0.08 -0.04 0.07 0.25 26 1 0.12 0.01 0.03 0.02 -0.03 0.03 -0.16 0.10 -0.09 27 1 -0.06 0.04 -0.10 -0.02 0.02 0.02 0.14 -0.07 0.06 28 1 -0.08 -0.07 0.10 -0.03 0.00 0.07 0.17 0.14 -0.24 29 1 0.07 0.38 0.22 -0.03 -0.15 -0.11 0.07 0.15 0.20 30 1 -0.33 -0.01 -0.26 0.13 0.02 0.11 -0.08 -0.03 -0.14 31 1 0.27 -0.32 0.06 -0.13 0.15 -0.04 0.23 -0.21 0.05 32 1 0.07 0.23 -0.07 -0.04 -0.12 0.04 0.12 0.10 -0.11 33 1 0.14 -0.18 0.03 -0.08 0.09 -0.02 0.19 -0.17 0.05 34 1 -0.26 -0.03 0.04 0.13 0.02 -0.02 -0.09 -0.04 0.08 35 8 -0.02 0.00 -0.01 -0.05 0.00 -0.01 0.06 -0.03 0.05 36 6 0.02 -0.02 0.01 0.22 -0.04 0.14 0.07 0.00 0.05 37 6 0.00 -0.02 0.00 -0.01 -0.09 -0.01 -0.01 0.02 0.01 38 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.03 0.03 39 8 -0.03 -0.01 -0.01 -0.02 -0.03 0.01 0.10 0.02 -0.05 40 1 -0.01 -0.04 0.00 -0.15 -0.23 0.05 -0.06 0.03 0.05 41 6 0.00 0.00 -0.01 -0.04 0.03 -0.11 -0.01 0.00 -0.03 42 6 -0.01 0.01 0.00 -0.10 0.04 -0.06 -0.03 -0.01 -0.02 43 6 0.00 0.01 0.00 0.02 0.05 -0.08 0.00 0.00 -0.03 44 6 -0.01 0.00 0.00 -0.09 -0.02 0.04 -0.03 0.00 0.01 45 1 -0.01 0.01 0.00 -0.15 0.04 -0.08 -0.04 -0.01 -0.03 46 6 0.00 0.00 0.00 0.05 0.01 0.02 0.01 0.00 0.00 47 1 0.01 0.01 -0.01 0.08 0.06 -0.13 0.02 0.00 -0.04 48 6 0.00 -0.01 0.00 -0.02 -0.05 0.06 -0.01 0.01 0.02 49 1 -0.01 -0.01 0.00 -0.15 -0.05 0.08 -0.05 0.00 0.03 50 1 0.01 0.00 0.00 0.12 0.01 0.05 0.03 -0.01 0.01 51 1 0.00 -0.02 0.01 0.00 -0.11 0.12 -0.01 0.02 0.04 52 1 0.03 0.01 0.01 0.42 0.12 0.08 0.12 0.02 0.03 53 1 0.02 -0.04 0.02 0.23 -0.23 0.36 0.06 -0.01 0.13 22 23 24 A A A Frequencies -- 289.3651 306.4414 323.5951 Red. masses -- 2.5798 3.9440 3.1160 Frc consts -- 0.1273 0.2182 0.1922 IR Inten -- 62.9055 14.9566 8.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.07 0.09 -0.11 0.00 0.01 -0.03 0.01 0.01 2 8 -0.07 0.06 0.01 -0.05 -0.03 0.02 -0.03 0.01 0.02 3 6 0.01 0.00 -0.01 -0.04 0.00 0.04 -0.01 0.00 0.01 4 8 0.00 0.01 0.01 0.02 -0.05 0.08 0.01 -0.03 0.03 5 6 0.01 0.01 0.01 0.03 -0.04 -0.04 0.03 -0.03 -0.02 6 8 0.01 0.01 0.00 0.04 -0.01 -0.03 0.03 -0.02 -0.02 7 6 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 -0.03 0.01 8 8 0.01 0.02 -0.01 0.02 -0.04 0.04 0.01 -0.04 0.02 9 6 -0.02 -0.05 -0.03 -0.02 0.02 0.05 -0.01 0.03 0.03 10 8 -0.07 -0.04 -0.04 -0.09 -0.04 -0.01 -0.06 -0.03 -0.02 11 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.01 0.02 0.01 12 6 0.11 0.06 0.01 0.00 0.02 -0.07 0.04 0.03 -0.02 13 6 0.00 0.04 0.00 0.00 -0.02 0.02 0.00 0.00 0.02 14 6 0.01 0.01 -0.01 0.03 0.00 0.01 0.02 -0.02 0.00 15 6 0.03 0.01 0.01 0.06 0.07 0.07 0.01 0.03 0.02 16 6 0.03 -0.01 0.00 0.03 0.12 -0.03 -0.01 0.06 -0.02 17 1 0.42 -0.28 -0.09 -0.19 0.05 0.07 -0.04 0.02 0.02 18 1 0.31 -0.03 0.43 -0.15 0.00 -0.09 -0.03 0.02 -0.01 19 1 0.00 0.01 0.01 0.05 -0.03 -0.05 0.04 -0.01 -0.04 20 1 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.02 -0.01 0.01 21 1 -0.05 -0.07 -0.09 0.03 0.04 0.11 0.06 0.07 0.12 22 1 0.05 -0.09 -0.02 -0.03 0.10 0.00 -0.05 0.13 -0.02 23 1 -0.13 -0.14 -0.04 -0.04 -0.11 -0.01 -0.01 -0.02 0.01 24 1 0.10 0.09 -0.10 0.05 0.03 -0.07 0.05 0.03 -0.02 25 1 -0.03 0.09 0.20 -0.01 0.03 0.10 0.00 0.05 0.05 26 1 0.06 0.07 0.01 -0.12 0.10 -0.08 0.01 0.08 -0.02 27 1 0.20 -0.06 0.05 0.06 -0.04 -0.03 0.08 -0.04 -0.03 28 1 0.19 0.18 -0.02 0.08 0.04 -0.21 0.08 0.07 -0.07 29 1 0.03 0.03 0.05 0.05 0.05 0.09 0.01 0.02 0.00 30 1 0.02 0.01 -0.01 0.06 0.07 0.16 0.01 0.03 0.08 31 1 0.07 -0.02 0.01 0.10 0.16 0.02 0.01 0.09 0.00 32 1 0.04 -0.01 -0.03 0.02 0.14 0.02 -0.03 0.06 0.04 33 1 0.06 -0.04 0.01 0.00 0.27 0.03 -0.05 0.14 -0.01 34 1 0.02 -0.01 0.03 0.07 0.13 -0.20 0.02 0.06 -0.12 35 8 -0.11 0.02 -0.01 0.16 0.12 -0.12 -0.01 0.10 -0.09 36 6 -0.02 -0.04 -0.03 -0.02 0.00 -0.02 0.05 -0.19 0.01 37 6 0.01 -0.05 -0.02 0.02 -0.20 -0.05 -0.01 0.22 0.06 38 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 39 8 -0.10 -0.02 -0.01 -0.12 -0.03 0.02 -0.05 -0.03 0.04 40 1 0.03 -0.10 -0.04 0.05 -0.42 -0.12 -0.08 0.54 0.17 41 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.03 42 6 0.01 0.01 0.02 0.01 0.08 0.02 -0.01 -0.11 -0.04 43 6 0.00 0.01 0.01 0.00 0.07 0.02 0.02 -0.07 -0.04 44 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 45 1 0.02 0.02 0.02 0.01 0.11 0.03 -0.02 -0.16 -0.06 46 6 -0.01 0.01 0.00 0.00 0.04 0.00 0.03 -0.06 -0.01 47 1 -0.01 0.01 0.02 0.00 0.08 0.02 0.04 -0.09 -0.06 48 6 0.00 -0.02 -0.01 0.01 -0.08 -0.02 0.00 0.10 0.03 49 1 0.02 0.00 -0.01 0.02 -0.02 -0.01 -0.03 0.01 0.02 50 1 -0.02 0.01 0.00 -0.01 0.06 0.00 0.05 -0.09 -0.01 51 1 0.00 -0.04 -0.02 0.02 -0.20 -0.05 -0.01 0.25 0.07 52 1 -0.04 -0.01 -0.01 -0.05 0.15 0.04 0.11 -0.41 -0.08 53 1 -0.02 -0.10 -0.07 -0.01 -0.11 -0.07 0.04 -0.13 0.05 25 26 27 A A A Frequencies -- 337.7780 347.8008 365.8347 Red. masses -- 3.1453 3.8668 3.2423 Frc consts -- 0.2114 0.2756 0.2557 IR Inten -- 39.6700 0.7380 56.9201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.02 -0.11 0.03 -0.02 0.03 0.01 0.03 2 8 0.08 -0.07 -0.01 -0.10 -0.01 0.05 0.00 0.02 0.02 3 6 -0.03 0.01 0.05 0.01 -0.08 -0.01 0.02 0.03 0.03 4 8 -0.06 0.08 -0.01 0.00 -0.10 0.06 0.03 -0.01 0.05 5 6 -0.01 0.01 -0.04 0.02 0.00 -0.04 0.03 0.03 0.04 6 8 -0.04 0.02 0.03 -0.03 0.01 0.09 -0.03 0.05 0.12 7 6 -0.02 0.01 -0.03 0.05 0.02 -0.05 0.02 0.01 -0.01 8 8 -0.02 0.03 -0.03 0.03 0.03 -0.06 0.03 0.08 -0.11 9 6 -0.01 -0.15 -0.02 0.05 0.05 0.05 0.02 0.02 0.01 10 8 0.08 0.09 0.14 0.13 0.00 0.06 0.00 0.01 -0.01 11 6 0.06 0.04 -0.05 0.05 0.10 0.09 -0.02 -0.12 -0.06 12 6 -0.03 -0.04 0.05 0.15 0.02 -0.02 -0.10 0.01 -0.08 13 6 0.01 -0.01 0.00 -0.02 -0.04 0.05 0.02 0.00 0.01 14 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.01 0.04 0.01 15 6 0.04 0.03 0.06 -0.07 0.02 -0.05 -0.08 -0.04 -0.09 16 6 0.11 0.00 -0.01 -0.02 -0.06 0.03 -0.03 -0.14 0.09 17 1 -0.07 -0.01 0.04 -0.22 0.11 0.06 0.06 -0.02 0.01 18 1 -0.10 -0.10 -0.03 -0.10 0.09 -0.18 0.04 0.01 0.07 19 1 0.03 0.03 -0.06 0.09 0.03 -0.06 0.08 0.03 0.05 20 1 -0.03 0.02 -0.03 0.02 0.01 -0.06 0.00 -0.07 -0.03 21 1 -0.17 -0.25 -0.33 0.09 0.08 0.18 0.04 0.04 0.03 22 1 0.09 -0.47 0.16 -0.05 0.14 0.03 0.00 0.05 -0.01 23 1 0.17 0.03 -0.04 0.04 0.13 0.09 -0.01 -0.19 -0.07 24 1 0.11 0.06 -0.08 0.20 0.10 0.13 -0.15 -0.10 -0.13 25 1 0.00 0.12 -0.13 -0.03 0.22 0.10 0.04 -0.21 -0.05 26 1 0.01 -0.13 0.05 0.12 0.13 -0.01 -0.18 0.10 -0.08 27 1 -0.09 0.03 0.07 0.29 -0.18 -0.04 -0.15 0.09 -0.08 28 1 -0.09 -0.08 0.13 0.27 0.19 -0.08 -0.12 -0.12 -0.20 29 1 0.03 0.05 0.15 -0.04 0.04 -0.19 -0.05 -0.04 -0.22 30 1 0.03 0.03 0.07 -0.11 0.02 -0.02 -0.08 -0.04 -0.17 31 1 0.14 0.03 0.04 -0.19 0.06 -0.04 -0.23 -0.10 -0.02 32 1 0.15 0.00 -0.16 -0.02 -0.07 0.02 -0.01 -0.16 0.02 33 1 0.22 -0.03 0.08 -0.02 -0.14 -0.02 0.02 -0.37 -0.01 34 1 0.11 0.00 0.04 -0.03 -0.06 0.13 -0.09 -0.15 0.35 35 8 -0.04 0.09 -0.11 -0.16 0.01 -0.10 0.09 0.14 -0.04 36 6 0.00 -0.08 -0.02 -0.02 -0.02 -0.03 0.01 -0.10 -0.01 37 6 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.03 0.00 38 6 -0.03 -0.01 -0.04 -0.02 -0.06 -0.07 0.02 0.04 0.03 39 8 -0.06 -0.01 -0.01 0.07 0.03 -0.05 -0.04 -0.02 0.03 40 1 0.01 0.03 0.00 0.02 -0.07 -0.04 0.00 -0.02 0.01 41 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 42 6 0.01 -0.01 0.00 0.00 0.03 0.02 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 44 6 0.01 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 0.06 0.02 -0.01 0.01 0.00 46 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 47 1 0.00 -0.01 0.00 -0.02 0.02 0.02 0.01 0.01 -0.01 48 6 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.00 49 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 50 1 0.00 -0.01 0.00 -0.02 0.04 0.00 0.01 0.01 0.00 51 1 0.00 0.01 0.00 0.00 -0.06 -0.02 0.00 -0.02 0.00 52 1 0.00 -0.09 -0.03 -0.04 -0.01 -0.01 0.02 -0.12 -0.02 53 1 0.00 -0.10 -0.03 -0.02 0.02 -0.04 0.01 -0.13 -0.03 28 29 30 A A A Frequencies -- 373.4626 388.5578 396.9600 Red. masses -- 3.6058 3.9061 3.5837 Frc consts -- 0.2963 0.3475 0.3327 IR Inten -- 26.1040 5.5794 26.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.01 -0.09 0.04 0.12 -0.05 2 8 0.02 -0.03 -0.01 -0.05 0.03 -0.08 0.02 0.12 0.00 3 6 -0.06 0.03 -0.01 0.05 -0.05 -0.04 0.09 -0.03 -0.02 4 8 -0.02 0.03 -0.01 0.03 -0.02 -0.08 0.08 -0.03 -0.03 5 6 -0.01 -0.05 0.03 0.02 0.00 -0.01 -0.05 -0.03 0.02 6 8 -0.07 -0.02 0.19 -0.05 0.08 0.02 -0.07 0.01 -0.01 7 6 0.00 -0.12 -0.07 -0.05 0.02 0.01 -0.07 -0.05 -0.02 8 8 0.02 -0.06 -0.15 -0.05 0.08 -0.05 -0.09 -0.03 -0.01 9 6 -0.03 0.05 -0.01 -0.05 -0.02 0.01 -0.06 0.02 0.01 10 8 -0.11 -0.01 -0.05 0.01 -0.08 -0.01 0.06 -0.05 0.01 11 6 0.01 0.04 0.00 -0.06 0.09 0.11 -0.04 -0.08 0.01 12 6 0.01 -0.01 0.04 0.09 -0.03 0.09 -0.03 0.04 -0.03 13 6 0.00 0.01 -0.01 -0.01 0.02 -0.07 0.04 0.04 -0.01 14 6 -0.02 -0.04 0.02 -0.05 0.07 -0.01 -0.09 -0.01 0.00 15 6 -0.04 0.12 0.08 0.03 -0.04 0.01 0.03 -0.01 0.12 16 6 0.14 -0.02 -0.02 0.04 -0.06 0.03 0.11 0.02 -0.05 17 1 0.09 -0.07 -0.03 -0.11 0.00 -0.04 -0.04 0.15 0.01 18 1 0.00 -0.08 0.12 0.01 0.07 -0.17 0.07 0.19 -0.16 19 1 0.09 -0.09 0.10 0.08 0.07 -0.08 -0.04 -0.05 0.05 20 1 -0.02 -0.21 -0.09 -0.06 0.00 0.01 -0.03 -0.07 -0.01 21 1 0.15 0.14 0.17 -0.09 -0.03 0.05 -0.01 0.06 0.15 22 1 -0.19 0.23 -0.08 -0.04 0.01 -0.01 -0.17 0.13 -0.03 23 1 0.02 0.04 0.00 -0.23 0.27 0.11 -0.12 -0.05 0.00 24 1 0.06 0.05 0.00 0.00 0.01 0.29 -0.19 -0.11 0.03 25 1 -0.02 0.08 0.00 -0.03 0.06 0.16 0.07 -0.23 0.04 26 1 0.04 -0.07 0.04 0.21 -0.20 0.09 -0.06 0.08 -0.03 27 1 0.01 0.00 0.05 0.13 -0.08 0.12 -0.06 0.08 -0.04 28 1 0.00 0.01 0.09 0.08 0.11 0.28 -0.04 -0.03 -0.08 29 1 0.00 0.19 0.01 -0.02 -0.10 0.12 -0.02 -0.03 0.31 30 1 -0.15 0.12 0.29 0.11 -0.04 -0.11 0.07 0.00 0.14 31 1 -0.04 0.30 0.01 0.08 -0.14 0.03 0.21 0.02 0.06 32 1 0.19 -0.04 -0.23 0.07 -0.11 -0.13 0.16 -0.01 -0.27 33 1 0.28 -0.01 0.12 0.14 -0.19 0.04 0.24 0.08 0.11 34 1 0.18 -0.01 0.02 0.04 -0.06 0.21 0.18 0.03 -0.07 35 8 0.09 -0.05 0.01 0.16 -0.01 -0.04 -0.11 0.08 0.01 36 6 0.00 0.06 0.02 -0.02 0.06 0.01 0.00 -0.11 -0.04 37 6 -0.01 0.04 0.01 0.00 0.03 0.01 0.02 -0.06 -0.02 38 6 -0.04 0.01 -0.02 0.06 -0.08 0.00 0.04 -0.02 0.06 39 8 0.05 0.04 -0.07 -0.12 -0.07 0.16 0.13 0.00 0.04 40 1 -0.02 0.04 0.02 0.00 0.05 0.01 0.03 -0.01 -0.02 41 6 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 42 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.04 0.02 43 6 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 44 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 45 1 0.00 -0.02 -0.01 0.01 -0.05 -0.01 -0.02 0.11 0.03 46 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.00 47 1 0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 0.02 0.01 48 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 -0.01 49 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 50 1 0.00 -0.01 0.00 0.02 -0.04 -0.01 -0.02 0.09 0.01 51 1 0.00 0.03 0.01 0.01 0.04 0.01 -0.01 -0.08 -0.02 52 1 0.00 0.09 0.02 -0.02 0.01 0.00 -0.02 -0.20 -0.06 53 1 0.00 0.08 0.04 -0.01 0.03 0.00 -0.01 -0.03 -0.07 31 32 33 A A A Frequencies -- 401.9682 411.8629 433.4619 Red. masses -- 4.0565 2.8639 4.0765 Frc consts -- 0.3862 0.2862 0.4513 IR Inten -- 41.2977 1.5006 14.6844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.05 0.00 0.00 0.01 0.02 -0.11 0.01 2 8 0.00 -0.03 -0.11 0.01 0.00 0.01 -0.14 -0.03 -0.09 3 6 -0.03 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.03 4 8 0.00 0.07 -0.05 -0.01 0.00 0.00 0.07 -0.04 0.05 5 6 0.01 0.01 0.08 0.01 0.00 -0.01 -0.11 0.01 -0.01 6 8 0.06 -0.01 -0.01 0.00 0.01 0.00 -0.08 -0.06 -0.04 7 6 0.01 -0.03 0.06 0.00 0.00 0.00 0.05 0.06 -0.08 8 8 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.08 0.12 -0.09 10 8 -0.11 -0.03 -0.04 0.00 0.00 0.00 0.17 0.15 0.00 11 6 -0.06 0.08 0.06 0.01 0.00 -0.01 0.00 -0.03 0.10 12 6 0.04 -0.04 0.13 0.00 0.01 -0.01 -0.01 -0.11 -0.02 13 6 0.00 0.04 -0.08 0.00 0.00 0.01 0.04 -0.05 -0.06 14 6 0.05 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.05 0.02 15 6 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.06 0.00 0.05 16 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.01 0.04 -0.03 17 1 -0.11 -0.08 -0.03 0.01 0.01 0.01 0.17 -0.30 -0.12 18 1 -0.10 -0.09 -0.05 0.00 0.00 0.00 0.08 -0.12 0.28 19 1 -0.04 -0.03 0.13 0.02 0.01 -0.02 -0.18 -0.03 0.02 20 1 0.00 -0.06 0.05 -0.01 0.01 0.00 0.16 0.05 -0.04 21 1 0.00 -0.05 -0.06 -0.01 0.00 0.00 0.09 0.12 -0.06 22 1 0.09 -0.07 0.00 0.00 0.00 0.00 0.01 0.11 -0.07 23 1 -0.20 0.21 0.06 0.03 -0.02 -0.01 -0.22 0.12 0.10 24 1 -0.02 0.03 0.19 0.01 0.01 -0.03 0.05 -0.10 0.28 25 1 -0.04 0.06 0.12 0.00 0.01 -0.02 0.05 -0.07 0.21 26 1 0.17 -0.31 0.12 -0.01 0.03 -0.01 -0.01 -0.21 -0.03 27 1 0.02 0.01 0.20 0.00 0.00 -0.01 -0.06 -0.02 0.04 28 1 -0.02 0.05 0.36 0.01 0.00 -0.02 -0.05 -0.16 0.02 29 1 0.02 0.02 -0.15 0.00 -0.01 0.00 -0.04 0.05 0.03 30 1 -0.04 0.00 -0.06 0.01 0.00 -0.01 -0.12 0.00 0.11 31 1 -0.10 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.05 0.03 32 1 -0.08 0.01 0.15 0.00 -0.01 0.00 0.03 0.10 -0.04 33 1 -0.13 -0.04 -0.06 0.00 -0.01 0.00 0.04 0.14 0.07 34 1 -0.09 -0.02 0.02 0.00 0.00 0.01 0.01 0.04 -0.17 35 8 -0.01 0.17 0.02 0.01 -0.02 -0.01 0.05 0.06 0.05 36 6 0.00 -0.16 -0.06 0.00 0.01 0.01 0.00 -0.04 0.01 37 6 0.02 -0.07 -0.03 -0.01 0.04 0.01 0.00 0.00 0.01 38 6 0.00 0.09 0.08 0.00 -0.01 -0.01 -0.05 0.06 0.07 39 8 0.16 0.04 -0.06 -0.02 -0.01 0.01 -0.05 -0.01 0.00 40 1 0.03 -0.03 -0.04 -0.01 0.05 0.02 -0.01 -0.02 0.01 41 6 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 42 6 0.00 0.05 0.03 -0.01 0.18 0.02 0.00 0.01 -0.01 43 6 -0.01 0.00 0.01 0.02 -0.21 -0.04 0.01 -0.02 -0.01 44 6 0.00 -0.01 0.00 0.02 -0.21 -0.04 0.00 -0.02 0.00 45 1 -0.01 0.15 0.04 -0.04 0.45 0.07 -0.01 0.01 -0.01 46 6 -0.02 0.05 0.01 -0.01 0.18 0.03 0.01 0.00 0.00 47 1 -0.02 0.00 0.02 0.04 -0.48 -0.09 0.01 -0.04 -0.02 48 6 -0.01 -0.04 -0.01 0.01 0.03 0.01 0.00 0.01 0.00 49 1 0.01 0.01 0.00 0.03 -0.43 -0.07 0.00 -0.04 0.00 50 1 -0.03 0.12 0.02 -0.03 0.41 0.07 0.01 0.01 0.00 51 1 -0.01 -0.09 -0.03 0.00 0.09 0.02 0.00 0.02 0.01 52 1 -0.02 -0.23 -0.07 0.01 -0.02 0.00 0.00 -0.03 0.01 53 1 -0.01 -0.08 -0.07 0.00 0.02 0.02 0.01 -0.09 -0.01 34 35 36 A A A Frequencies -- 453.9299 458.9471 477.4048 Red. masses -- 4.2585 3.4686 3.4084 Frc consts -- 0.5170 0.4305 0.4577 IR Inten -- 28.7405 22.4530 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.06 -0.03 -0.04 -0.03 0.00 2 8 0.00 -0.01 0.00 -0.04 0.11 -0.08 -0.07 -0.02 -0.02 3 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.03 0.05 0.01 4 8 -0.01 0.00 0.00 0.16 -0.02 0.03 0.01 0.01 0.04 5 6 0.00 0.00 0.00 0.02 0.01 -0.04 0.14 0.00 0.01 6 8 -0.01 0.00 0.00 0.02 -0.05 0.07 0.10 0.14 -0.05 7 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.03 -0.13 -0.05 8 8 0.00 0.00 0.00 0.07 -0.01 -0.02 -0.12 -0.10 0.04 9 6 0.00 0.01 -0.01 -0.05 -0.10 0.09 0.01 0.01 0.02 10 8 0.00 0.00 -0.01 -0.05 -0.02 0.10 -0.03 0.06 0.03 11 6 0.00 0.00 -0.01 0.00 -0.07 0.08 0.03 -0.01 0.04 12 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.01 -0.05 -0.02 13 6 -0.01 0.00 0.01 0.12 0.05 -0.07 0.03 -0.03 -0.01 14 6 0.00 0.00 0.00 0.07 -0.05 0.00 -0.07 0.13 -0.02 15 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.05 -0.06 -0.01 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.03 0.03 17 1 0.00 0.00 0.00 -0.10 0.03 0.00 -0.03 -0.07 -0.01 18 1 -0.01 -0.01 0.00 0.01 0.12 -0.10 -0.04 -0.04 0.05 19 1 0.00 0.01 -0.01 0.02 0.02 -0.04 0.24 -0.07 0.13 20 1 0.01 0.00 0.00 -0.14 0.02 -0.02 0.02 -0.05 -0.04 21 1 0.01 0.01 0.00 -0.16 -0.17 -0.09 0.22 0.11 0.13 22 1 0.00 0.02 -0.01 0.04 -0.27 0.16 -0.17 0.14 0.00 23 1 0.01 -0.01 0.00 -0.27 0.03 0.06 -0.04 0.04 0.04 24 1 0.00 0.01 -0.01 -0.14 -0.15 0.20 0.07 -0.03 0.10 25 1 -0.01 0.01 -0.01 0.16 -0.28 0.23 0.03 0.00 0.08 26 1 -0.01 0.01 0.00 -0.08 -0.10 -0.02 -0.03 -0.07 -0.03 27 1 0.00 -0.01 -0.01 -0.14 0.16 0.07 -0.04 0.00 0.00 28 1 0.00 0.01 -0.01 -0.11 -0.13 0.00 -0.03 -0.10 -0.04 29 1 0.00 0.00 0.00 0.05 0.11 -0.14 -0.05 -0.25 0.21 30 1 -0.01 0.00 0.00 -0.10 0.04 0.07 0.31 -0.06 -0.22 31 1 0.00 0.00 0.00 -0.07 0.11 -0.03 0.14 -0.22 0.03 32 1 0.00 0.00 -0.01 -0.03 0.05 0.10 0.04 -0.17 -0.13 33 1 0.01 0.00 0.01 -0.07 0.03 -0.04 0.09 -0.15 0.02 34 1 0.00 0.00 0.00 -0.05 0.00 -0.07 0.11 -0.02 0.27 35 8 0.02 0.00 0.00 -0.05 -0.06 -0.03 -0.04 0.00 0.02 36 6 0.26 0.05 -0.17 0.01 0.04 0.01 0.00 -0.01 0.00 37 6 0.14 0.06 -0.18 -0.01 0.02 0.01 -0.01 0.00 0.00 38 6 0.01 -0.01 0.00 -0.02 0.02 -0.08 0.00 0.08 -0.03 39 8 -0.02 0.00 0.01 -0.07 0.04 -0.11 -0.01 0.04 -0.11 40 1 0.22 -0.01 -0.24 -0.01 -0.07 -0.01 -0.01 -0.09 -0.02 41 6 0.07 0.06 0.10 -0.01 0.07 0.01 -0.01 0.06 0.01 42 6 0.00 -0.04 0.17 0.00 -0.01 -0.01 0.00 -0.01 0.00 43 6 -0.10 -0.04 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 -0.04 -0.05 0.06 0.00 -0.03 -0.01 0.00 -0.02 -0.01 45 1 0.01 -0.10 0.16 0.01 -0.09 -0.02 0.01 -0.08 -0.01 46 6 -0.16 -0.04 -0.02 0.00 -0.03 0.00 0.00 -0.03 0.00 47 1 -0.22 -0.12 0.16 0.01 -0.07 -0.01 0.01 -0.05 -0.01 48 6 -0.19 0.04 0.00 0.00 0.05 0.01 0.00 0.04 0.01 49 1 0.08 -0.09 -0.04 0.00 -0.10 -0.02 0.00 -0.08 -0.01 50 1 -0.16 -0.09 -0.03 0.00 -0.09 -0.01 0.00 -0.09 -0.01 51 1 -0.20 0.09 -0.04 0.00 0.09 0.02 0.00 0.06 0.01 52 1 0.44 0.10 -0.25 0.04 0.18 0.04 0.01 0.12 0.03 53 1 0.28 -0.14 -0.02 0.02 -0.03 0.04 0.01 -0.07 0.02 37 38 39 A A A Frequencies -- 500.2042 517.2621 521.9429 Red. masses -- 2.8477 3.6227 3.5652 Frc consts -- 0.4198 0.5711 0.5722 IR Inten -- 29.7906 35.5237 17.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.06 -0.10 0.05 -0.03 -0.06 0.04 2 8 0.05 -0.02 0.01 0.08 -0.08 -0.05 0.04 -0.05 -0.03 3 6 0.03 -0.04 0.00 0.02 -0.02 0.07 0.00 0.00 0.05 4 8 -0.02 -0.01 -0.01 0.08 -0.02 0.11 0.05 -0.01 0.07 5 6 -0.04 0.01 0.02 0.03 0.01 -0.08 -0.02 -0.01 -0.01 6 8 -0.02 -0.01 -0.02 0.03 0.01 -0.09 -0.08 0.02 0.14 7 6 0.01 0.01 0.00 0.05 0.01 -0.10 0.02 0.03 0.02 8 8 0.01 0.02 -0.01 0.01 0.01 -0.06 -0.06 -0.04 0.14 9 6 0.02 0.00 0.00 0.04 0.01 0.00 0.06 0.04 -0.02 10 8 0.04 -0.05 -0.02 0.03 -0.06 -0.02 0.05 -0.01 -0.04 11 6 -0.04 0.02 -0.04 -0.11 0.00 -0.07 -0.06 -0.01 -0.04 12 6 0.01 0.04 0.03 -0.01 0.14 0.11 -0.01 0.08 0.06 13 6 -0.04 0.02 0.01 0.00 0.13 -0.02 0.01 0.08 -0.02 14 6 -0.01 -0.01 0.01 -0.02 0.01 0.08 -0.01 0.01 -0.14 15 6 -0.02 -0.01 0.02 -0.08 -0.06 0.04 0.13 0.09 -0.07 16 6 0.01 0.01 0.01 0.05 0.06 0.09 -0.08 -0.10 -0.16 17 1 -0.04 0.03 0.03 -0.16 -0.09 0.11 -0.05 -0.08 0.04 18 1 -0.01 -0.01 -0.08 -0.13 -0.15 -0.05 -0.07 -0.11 0.04 19 1 -0.08 -0.02 0.04 0.04 0.00 -0.07 0.04 0.02 -0.04 20 1 0.03 -0.02 0.01 0.02 0.03 -0.10 0.11 0.13 0.05 21 1 0.01 0.01 0.06 0.08 0.05 0.15 0.07 0.06 0.06 22 1 0.01 0.05 -0.03 -0.04 0.14 -0.06 0.04 0.11 -0.07 23 1 0.02 -0.03 -0.04 -0.15 -0.10 -0.09 -0.09 -0.06 -0.05 24 1 -0.07 0.04 -0.09 -0.33 0.02 -0.17 -0.19 0.00 -0.09 25 1 -0.05 0.02 -0.08 0.02 -0.19 -0.02 0.03 -0.12 0.00 26 1 0.05 0.03 0.04 0.04 -0.04 0.10 0.01 -0.03 0.05 27 1 0.05 -0.01 0.02 -0.03 0.18 0.19 -0.03 0.12 0.12 28 1 0.03 0.11 0.07 -0.05 0.21 0.25 -0.04 0.10 0.14 29 1 -0.02 0.01 -0.01 -0.07 -0.09 -0.03 0.09 0.08 0.13 30 1 -0.04 -0.01 0.02 -0.05 -0.06 -0.06 0.16 0.09 0.07 31 1 -0.04 -0.01 0.02 -0.19 -0.15 0.11 0.38 0.22 -0.19 32 1 0.01 0.03 0.00 0.07 0.06 0.00 -0.12 -0.15 -0.07 33 1 0.02 0.04 0.04 0.11 0.13 0.19 -0.16 -0.24 -0.33 34 1 0.00 0.01 -0.04 0.09 0.07 0.03 -0.12 -0.11 -0.01 35 8 0.00 0.05 0.02 -0.05 -0.05 0.00 -0.01 0.00 -0.04 36 6 -0.06 -0.04 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 37 6 -0.03 -0.09 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 38 6 0.01 0.01 0.04 -0.01 0.00 -0.04 -0.02 -0.03 -0.01 39 8 0.04 0.01 -0.01 -0.06 0.00 -0.02 0.00 0.00 0.00 40 1 -0.02 -0.41 -0.09 -0.01 0.10 0.02 0.00 0.00 0.00 41 6 -0.04 0.25 0.04 0.00 -0.05 -0.01 0.00 0.01 0.00 42 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.02 -0.10 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 45 1 0.04 -0.27 -0.06 0.00 0.05 0.01 0.00 -0.01 0.00 46 6 0.03 -0.11 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 47 1 0.05 -0.21 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 48 6 0.02 0.16 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 49 1 0.03 -0.37 -0.07 -0.01 0.08 0.01 0.00 -0.01 0.00 50 1 0.04 -0.36 -0.06 -0.01 0.08 0.01 0.00 -0.01 0.00 51 1 0.01 0.25 0.04 0.00 -0.05 -0.01 0.00 0.01 0.00 52 1 -0.09 0.19 0.07 0.03 0.00 -0.01 -0.01 0.00 0.00 53 1 -0.04 -0.22 -0.06 0.01 0.06 0.03 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 565.0154 572.9752 615.9674 Red. masses -- 4.3895 4.0257 5.2684 Frc consts -- 0.8256 0.7787 1.1777 IR Inten -- 12.4859 2.6316 34.1691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.07 0.04 0.02 -0.05 -0.05 -0.01 0.07 2 8 -0.04 0.00 -0.02 0.04 -0.01 0.01 -0.06 0.04 0.02 3 6 -0.06 0.04 0.05 0.03 -0.02 -0.04 -0.01 -0.06 0.04 4 8 -0.01 0.11 0.03 0.01 -0.09 0.00 -0.07 0.15 -0.12 5 6 0.03 -0.05 -0.06 0.00 0.04 0.02 -0.05 -0.01 0.06 6 8 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.06 -0.01 -0.07 7 6 0.00 0.02 0.00 0.00 -0.01 -0.02 0.12 -0.03 0.11 8 8 0.02 0.04 -0.02 -0.01 -0.03 0.01 -0.03 0.09 -0.02 9 6 0.00 0.04 -0.06 -0.01 -0.02 0.04 0.25 -0.08 0.13 10 8 -0.09 0.05 -0.06 0.04 -0.01 0.05 0.04 -0.20 -0.04 11 6 0.09 -0.04 0.05 -0.08 0.04 -0.04 0.13 -0.06 0.06 12 6 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.02 0.04 0.01 13 6 0.10 0.03 -0.02 -0.08 -0.02 0.01 0.09 0.03 0.01 14 6 0.01 0.03 0.02 0.00 -0.02 -0.01 -0.09 0.02 -0.03 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.03 0.06 16 6 0.01 0.03 0.04 -0.01 -0.01 -0.02 -0.02 -0.03 -0.09 17 1 0.00 -0.11 0.02 0.01 0.08 -0.02 -0.10 -0.03 0.09 18 1 -0.07 -0.08 0.20 0.04 0.04 -0.13 -0.02 0.05 0.02 19 1 0.09 0.03 -0.15 -0.03 -0.03 0.10 -0.16 -0.01 0.03 20 1 0.01 0.03 0.01 -0.03 0.00 -0.03 0.16 -0.09 0.12 21 1 0.00 0.04 -0.10 -0.02 -0.03 0.03 0.31 -0.04 0.31 22 1 0.04 0.03 -0.07 -0.04 -0.04 0.06 0.27 0.11 0.00 23 1 0.00 -0.02 0.04 -0.01 0.02 -0.03 0.11 -0.05 0.06 24 1 0.06 -0.06 0.08 -0.06 0.05 -0.06 0.13 -0.06 0.06 25 1 0.14 -0.10 0.11 -0.11 0.08 -0.09 0.15 -0.07 0.08 26 1 -0.08 -0.06 -0.01 0.08 0.02 0.02 -0.09 0.06 0.00 27 1 -0.12 0.17 0.07 0.10 -0.13 -0.05 -0.10 0.17 0.04 28 1 -0.09 -0.15 -0.03 0.07 0.11 0.04 -0.06 -0.11 -0.07 29 1 0.00 -0.01 -0.04 0.00 0.01 0.01 -0.10 -0.06 0.17 30 1 0.01 0.00 -0.06 0.00 0.00 0.03 -0.02 -0.03 0.06 31 1 -0.05 -0.04 0.02 0.02 0.02 -0.01 0.04 -0.02 0.03 32 1 0.01 0.02 0.04 -0.01 -0.01 -0.02 0.00 -0.05 -0.19 33 1 0.01 0.02 0.04 -0.01 -0.02 -0.02 0.03 0.00 -0.02 34 1 0.02 0.03 0.05 -0.01 -0.01 -0.02 0.01 -0.02 -0.09 35 8 -0.07 -0.07 -0.10 0.05 0.02 0.07 0.04 0.01 -0.01 36 6 -0.04 0.00 0.01 -0.03 -0.02 0.03 0.00 0.00 0.00 37 6 0.15 -0.07 0.10 0.22 0.00 0.17 0.03 0.04 0.03 38 6 0.02 -0.16 -0.03 -0.02 0.11 0.00 -0.07 0.01 -0.02 39 8 0.14 -0.05 0.15 -0.09 0.05 -0.09 -0.07 0.06 -0.10 40 1 0.15 -0.08 0.10 0.19 -0.01 0.18 0.02 0.01 0.03 41 6 0.09 0.08 -0.04 0.14 0.01 -0.07 0.02 -0.02 -0.02 42 6 -0.02 0.01 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 43 6 -0.01 0.04 -0.11 -0.02 0.02 -0.17 -0.01 -0.01 -0.03 44 6 -0.03 -0.04 0.05 -0.05 -0.01 0.09 0.00 0.01 0.02 45 1 -0.15 -0.06 -0.05 -0.21 0.00 -0.06 -0.03 0.01 -0.01 46 6 -0.01 -0.02 -0.06 -0.02 0.02 -0.08 -0.01 0.02 0.00 47 1 -0.05 -0.04 -0.09 -0.08 0.01 -0.12 -0.02 0.01 -0.02 48 6 -0.11 0.03 0.04 -0.15 -0.03 0.05 -0.02 -0.02 0.01 49 1 0.01 -0.13 0.01 0.00 0.01 0.05 0.01 0.05 0.02 50 1 0.11 -0.12 -0.04 0.15 0.04 -0.01 0.02 0.06 0.02 51 1 -0.11 0.03 0.06 -0.15 -0.04 0.07 -0.02 -0.03 0.00 52 1 -0.37 -0.14 0.15 -0.42 0.01 0.25 -0.04 0.13 0.06 53 1 -0.05 0.16 -0.32 -0.03 0.07 -0.40 0.01 -0.05 -0.04 43 44 45 A A A Frequencies -- 630.8478 635.4237 652.1477 Red. masses -- 5.2343 6.4214 4.4311 Frc consts -- 1.2273 1.5276 1.1103 IR Inten -- 27.3967 0.0746 15.5998 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 2 8 0.10 0.02 -0.02 0.00 0.00 0.00 0.01 0.03 0.00 3 6 -0.09 0.07 -0.05 0.00 0.00 0.00 -0.04 -0.04 -0.02 4 8 0.08 -0.17 0.10 0.00 0.00 0.00 0.01 -0.01 -0.04 5 6 -0.04 -0.09 0.14 0.00 0.00 0.00 -0.19 -0.06 0.06 6 8 -0.03 0.00 -0.09 0.00 0.00 0.00 -0.16 0.04 -0.07 7 6 0.04 -0.10 0.25 0.01 0.00 0.01 -0.03 -0.14 0.01 8 8 -0.01 0.10 -0.05 0.00 0.01 0.00 0.03 -0.10 0.04 9 6 0.16 0.01 0.08 0.02 0.00 0.01 -0.01 -0.02 -0.03 10 8 -0.07 0.16 0.03 0.00 0.00 0.00 0.08 -0.02 0.00 11 6 -0.11 0.05 -0.05 0.00 0.00 0.00 0.03 -0.02 0.01 12 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.04 0.02 13 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.02 0.02 0.00 14 6 -0.08 0.05 -0.02 -0.01 0.00 0.00 0.08 0.09 0.03 15 6 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.15 0.08 -0.16 16 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.05 0.10 0.24 17 1 0.22 0.06 -0.13 0.00 0.00 0.00 0.07 0.00 -0.03 18 1 0.02 -0.04 0.14 0.00 0.00 0.00 0.02 0.01 0.07 19 1 -0.12 -0.01 0.03 0.00 0.00 0.00 -0.16 -0.09 0.11 20 1 0.10 -0.29 0.25 0.01 -0.01 0.01 0.08 -0.22 0.05 21 1 0.25 0.02 -0.20 0.02 0.00 0.00 0.05 0.01 0.07 22 1 0.29 -0.14 0.14 0.02 0.00 0.01 -0.11 0.05 -0.05 23 1 -0.16 0.06 -0.06 0.00 0.00 0.00 0.01 -0.03 0.00 24 1 -0.13 0.04 -0.03 0.00 0.00 0.00 -0.02 -0.02 0.00 25 1 -0.08 0.02 -0.03 0.00 0.00 0.00 0.05 -0.05 0.02 26 1 0.07 -0.08 -0.01 0.00 0.00 0.00 -0.01 0.06 0.02 27 1 0.08 -0.12 -0.02 0.00 0.00 0.00 -0.01 0.06 0.02 28 1 0.05 0.08 0.06 0.00 0.00 0.00 -0.01 0.03 0.01 29 1 -0.08 -0.06 0.13 -0.01 0.00 0.01 0.18 0.09 -0.28 30 1 0.01 -0.02 0.00 0.00 0.00 0.01 0.18 0.09 -0.31 31 1 0.00 -0.05 0.04 0.00 0.00 0.00 0.01 -0.02 -0.09 32 1 0.01 -0.04 -0.14 0.00 0.00 -0.02 0.02 0.10 0.35 33 1 0.04 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.12 34 1 0.03 0.00 -0.02 0.00 0.00 -0.01 0.02 0.10 0.35 35 8 0.01 -0.04 -0.12 0.00 0.00 0.00 0.05 0.01 -0.05 36 6 0.01 0.02 0.00 -0.01 -0.01 0.04 0.00 0.01 0.00 37 6 -0.01 0.00 0.00 0.02 0.00 0.04 0.00 0.02 0.01 38 6 -0.06 -0.11 -0.05 -0.01 0.00 0.00 -0.11 -0.05 0.01 39 8 0.05 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.04 40 1 -0.01 0.03 0.00 0.03 0.00 0.03 0.01 0.00 0.00 41 6 -0.01 0.00 0.00 0.03 -0.02 0.13 0.01 0.00 0.00 42 6 0.00 0.01 -0.01 -0.20 -0.05 0.23 0.00 -0.01 0.00 43 6 -0.01 0.00 0.00 0.27 -0.01 0.15 0.00 -0.01 0.00 44 6 0.01 -0.01 0.00 -0.30 0.01 -0.19 0.00 0.01 0.00 45 1 0.00 0.01 -0.01 -0.05 -0.05 0.29 -0.01 0.00 0.00 46 6 -0.01 -0.01 0.01 0.22 0.07 -0.28 0.00 0.01 0.00 47 1 -0.01 0.00 0.00 0.14 -0.03 0.25 0.00 0.01 0.00 48 6 0.00 0.01 0.00 -0.03 0.02 -0.14 0.00 -0.01 0.00 49 1 0.00 -0.01 0.00 -0.17 0.03 -0.30 0.00 0.03 0.00 50 1 -0.01 -0.01 0.01 0.08 0.07 -0.33 0.00 0.03 0.00 51 1 0.00 0.01 -0.01 0.04 -0.04 0.29 0.00 -0.01 0.00 52 1 0.01 0.00 -0.01 -0.06 0.00 0.07 0.00 0.05 0.02 53 1 0.00 0.11 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 673.2910 701.8126 745.9627 Red. masses -- 4.6005 1.9581 3.6016 Frc consts -- 1.2288 0.5682 1.1808 IR Inten -- 3.0710 60.1301 67.5213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.17 0.00 0.00 0.00 -0.03 -0.01 0.09 2 8 -0.14 -0.13 0.02 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.01 -0.02 -0.15 0.00 0.00 0.00 0.05 -0.01 0.04 4 8 0.06 -0.04 -0.10 0.00 0.00 0.01 -0.03 0.05 0.06 5 6 0.02 0.00 0.10 0.00 -0.01 0.00 0.01 -0.01 0.17 6 8 0.06 -0.01 0.00 0.00 0.00 0.00 0.13 -0.05 0.01 7 6 -0.05 -0.02 0.09 -0.01 0.00 0.01 -0.11 -0.03 0.12 8 8 0.00 0.02 -0.02 0.00 0.00 0.00 -0.03 0.08 -0.01 9 6 -0.06 0.04 -0.03 -0.01 0.01 -0.01 -0.16 0.03 -0.14 10 8 0.00 0.11 0.02 0.00 0.00 0.00 0.14 -0.02 -0.06 11 6 0.13 -0.09 0.07 0.00 0.00 0.00 -0.02 0.01 -0.02 12 6 -0.04 0.26 0.13 0.00 -0.01 0.00 0.01 -0.05 -0.03 13 6 0.00 0.03 0.12 0.00 0.00 0.00 0.02 0.01 -0.03 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 15 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 17 1 0.05 -0.04 -0.19 0.00 0.00 0.01 -0.12 -0.05 0.13 18 1 0.03 -0.08 -0.17 0.00 0.00 0.00 -0.04 0.00 0.03 19 1 -0.02 0.00 0.08 0.01 0.00 -0.01 -0.04 0.03 0.11 20 1 -0.01 -0.12 0.09 0.00 0.00 0.01 0.05 -0.18 0.17 21 1 -0.07 0.02 -0.20 -0.01 0.00 -0.01 -0.15 0.06 0.05 22 1 -0.01 -0.09 0.03 0.00 0.00 -0.01 -0.23 0.15 -0.20 23 1 0.26 -0.24 0.07 -0.01 0.01 0.00 -0.07 0.05 -0.02 24 1 -0.04 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.02 25 1 0.19 -0.19 0.03 -0.01 0.00 0.00 -0.01 0.01 0.02 26 1 -0.06 0.37 0.15 0.00 -0.01 0.00 -0.01 -0.13 -0.04 27 1 -0.04 0.26 0.10 0.00 -0.01 0.00 -0.02 0.01 0.02 28 1 -0.03 0.25 0.09 0.00 -0.01 0.00 -0.02 -0.10 -0.01 29 1 -0.02 -0.01 0.03 0.00 0.00 0.00 0.01 0.01 0.00 30 1 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.03 -0.01 0.03 31 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 32 1 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 34 1 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.04 35 8 0.03 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.07 36 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 37 6 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.06 0.02 38 6 0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.07 -0.04 39 8 0.00 0.01 -0.01 0.01 0.00 0.01 -0.03 0.04 -0.07 40 1 0.01 -0.01 0.00 0.00 -0.06 -0.02 0.01 -0.17 -0.03 41 6 0.00 0.00 0.00 -0.01 0.11 0.02 0.01 0.03 0.00 42 6 0.00 -0.01 0.00 0.01 -0.08 -0.01 0.00 -0.04 -0.01 43 6 0.00 -0.01 0.00 0.01 -0.10 -0.02 0.00 -0.04 -0.01 44 6 0.00 0.01 0.00 -0.01 0.15 0.03 0.00 -0.01 0.00 45 1 0.00 -0.01 0.00 0.04 -0.51 -0.08 -0.02 0.15 0.02 46 6 0.00 0.01 0.00 -0.01 0.15 0.03 0.00 -0.01 -0.01 47 1 0.00 0.00 0.00 0.03 -0.49 -0.09 -0.02 0.18 0.03 48 6 0.00 -0.01 0.00 0.01 -0.09 -0.02 0.00 -0.05 -0.01 49 1 0.00 0.02 0.00 0.01 -0.10 -0.02 -0.02 0.28 0.05 50 1 0.00 0.02 0.00 0.01 -0.07 -0.01 -0.01 0.30 0.05 51 1 0.00 -0.01 0.00 0.05 -0.57 -0.10 -0.03 0.25 0.05 52 1 -0.02 0.03 0.01 -0.01 0.12 0.03 -0.01 0.32 0.09 53 1 0.00 -0.04 -0.01 0.01 -0.14 -0.03 0.01 -0.22 -0.04 49 50 51 A A A Frequencies -- 760.3541 800.2411 804.3605 Red. masses -- 1.5832 4.6747 3.8058 Frc consts -- 0.5393 1.7638 1.4508 IR Inten -- 23.4927 41.1082 1.4280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.13 -0.04 -0.16 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 -0.09 -0.10 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.01 0.21 0.05 0.04 0.01 0.00 0.00 4 8 -0.01 0.01 0.00 -0.01 0.17 0.17 0.00 0.01 0.00 5 6 0.00 0.02 0.06 0.00 -0.08 -0.07 0.00 0.00 0.00 6 8 0.04 -0.01 0.00 -0.13 -0.03 0.00 0.00 -0.01 0.00 7 6 -0.03 -0.01 0.03 -0.04 -0.07 0.13 0.00 0.00 0.00 8 8 -0.01 0.02 0.00 -0.01 0.03 -0.02 -0.01 0.00 0.00 9 6 -0.04 0.00 -0.03 0.04 0.00 0.01 0.00 0.00 0.00 10 8 0.05 -0.02 -0.01 -0.04 0.02 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.01 -0.06 -0.02 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 -0.04 -0.03 0.06 0.00 0.00 0.01 14 6 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.04 0.02 -0.04 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.02 0.06 0.00 0.00 0.00 17 1 -0.02 -0.02 0.03 -0.24 0.05 0.07 -0.02 0.00 0.00 18 1 -0.01 0.00 0.03 0.16 0.11 -0.58 0.00 0.00 -0.03 19 1 -0.02 0.02 0.06 -0.08 -0.02 -0.17 -0.02 0.00 0.00 20 1 0.02 -0.06 0.04 -0.04 -0.12 0.12 0.00 -0.01 0.01 21 1 -0.04 0.01 0.04 0.14 0.04 -0.06 0.01 0.00 0.01 22 1 -0.08 0.05 -0.05 0.13 0.03 -0.04 0.00 0.01 0.00 23 1 -0.01 0.01 0.00 0.05 -0.01 0.01 0.01 0.00 0.00 24 1 0.00 0.00 0.01 0.00 0.04 -0.04 0.00 0.00 0.00 25 1 0.01 -0.01 0.01 -0.10 0.08 -0.06 -0.01 0.01 -0.01 26 1 -0.01 -0.02 -0.01 -0.03 -0.11 -0.03 0.00 0.00 0.00 27 1 -0.01 0.01 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 -0.03 -0.14 -0.03 0.00 -0.02 -0.01 29 1 0.00 0.00 0.00 0.05 0.06 -0.05 0.00 0.00 0.00 30 1 -0.01 0.00 0.01 0.01 0.02 -0.02 0.01 0.00 0.00 31 1 -0.01 0.00 0.01 0.04 0.05 -0.06 0.01 0.00 -0.01 32 1 0.00 0.00 0.00 0.01 0.05 0.07 0.00 0.00 0.00 33 1 0.00 0.00 -0.01 0.01 0.05 0.08 0.00 0.00 0.01 34 1 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 0.00 0.01 35 8 0.01 -0.01 -0.02 -0.05 -0.01 0.03 0.00 0.00 0.00 36 6 0.03 0.02 0.01 -0.01 -0.01 0.00 0.11 0.01 -0.04 37 6 0.00 -0.05 -0.01 -0.01 0.02 0.01 0.20 0.00 0.07 38 6 -0.02 0.01 -0.02 0.17 0.03 -0.05 0.01 0.01 0.00 39 8 -0.03 0.01 -0.03 -0.03 0.02 -0.04 -0.01 0.00 0.00 40 1 -0.02 0.29 0.07 -0.01 0.00 0.00 0.21 -0.03 0.07 41 6 0.00 -0.09 -0.01 0.01 -0.05 -0.01 -0.05 0.01 0.01 42 6 -0.01 0.08 0.01 0.00 0.02 0.01 -0.10 0.01 -0.16 43 6 -0.01 0.07 0.02 0.00 0.02 0.00 -0.05 -0.04 0.15 44 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.15 0.02 -0.18 45 1 0.02 -0.17 -0.03 0.00 -0.02 0.00 -0.05 0.03 -0.15 46 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.04 0.20 47 1 0.01 -0.20 -0.03 0.00 0.00 -0.01 0.03 -0.02 0.09 48 6 0.00 0.08 0.01 -0.01 0.03 0.01 0.16 0.01 -0.02 49 1 0.03 -0.45 -0.08 0.03 -0.12 -0.02 -0.37 0.01 0.00 50 1 0.03 -0.46 -0.08 0.03 -0.11 -0.03 -0.31 -0.01 0.12 51 1 0.03 -0.36 -0.07 0.00 -0.10 -0.01 0.16 0.04 0.00 52 1 0.02 -0.25 -0.06 0.01 0.11 0.03 -0.28 -0.06 0.13 53 1 -0.01 0.35 0.07 0.00 -0.05 0.02 0.12 0.11 -0.51 52 53 54 A A A Frequencies -- 814.8896 830.0969 835.1865 Red. masses -- 5.9383 7.0870 1.7171 Frc consts -- 2.3233 2.8772 0.7057 IR Inten -- 15.2969 1.5634 41.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.07 -0.05 0.21 -0.02 0.00 0.01 2 8 -0.02 -0.02 0.01 -0.13 -0.13 0.30 0.02 0.02 -0.01 3 6 0.04 -0.01 0.00 0.06 -0.02 -0.02 -0.02 -0.01 0.00 4 8 0.00 0.04 0.03 0.29 0.08 -0.29 -0.01 -0.03 -0.01 5 6 -0.04 0.14 0.10 0.00 -0.03 -0.01 0.01 -0.02 -0.02 6 8 -0.15 0.36 -0.08 -0.02 -0.02 0.00 -0.01 0.03 0.00 7 6 -0.03 -0.05 0.04 0.01 -0.01 0.02 0.00 0.01 0.00 8 8 0.20 -0.18 0.04 0.00 0.00 -0.01 0.02 -0.01 0.00 9 6 -0.03 0.02 -0.02 0.01 0.05 -0.03 0.00 0.02 0.00 10 8 0.02 0.00 -0.02 -0.05 0.06 0.02 -0.01 0.01 0.00 11 6 -0.01 0.01 -0.01 -0.18 0.12 -0.10 0.01 0.00 0.00 12 6 0.01 -0.02 -0.01 0.04 -0.10 -0.04 0.00 0.01 0.01 13 6 0.01 0.00 0.00 0.07 0.02 0.00 0.00 0.00 0.00 14 6 0.10 -0.10 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 15 6 -0.08 -0.09 0.14 0.00 0.01 -0.01 -0.01 0.00 0.01 16 6 0.00 -0.08 -0.13 0.00 0.01 0.01 0.00 0.00 -0.01 17 1 -0.08 0.00 0.07 -0.14 0.18 0.31 0.01 -0.02 -0.01 18 1 0.01 0.02 -0.09 -0.07 0.02 -0.03 -0.02 -0.01 0.06 19 1 0.25 0.13 0.20 -0.01 -0.03 -0.02 0.05 -0.01 -0.02 20 1 -0.02 -0.18 0.03 0.04 -0.03 0.03 -0.01 0.02 -0.01 21 1 -0.08 -0.01 -0.09 0.00 0.03 -0.18 -0.04 0.00 -0.04 22 1 0.06 -0.04 -0.02 0.08 -0.07 0.03 0.03 -0.02 0.01 23 1 -0.03 0.01 -0.01 -0.25 0.07 -0.12 0.00 0.00 0.00 24 1 -0.02 0.01 0.00 -0.35 0.13 -0.16 0.01 -0.01 0.01 25 1 -0.01 0.00 0.00 -0.10 0.00 -0.08 0.01 0.00 0.01 26 1 -0.01 -0.06 -0.02 0.00 -0.10 -0.05 0.01 0.03 0.01 27 1 -0.02 0.02 0.02 0.01 -0.07 -0.05 0.01 -0.01 -0.01 28 1 -0.01 -0.05 -0.01 0.02 -0.21 -0.12 0.01 0.01 0.00 29 1 0.00 0.02 -0.07 -0.01 -0.01 0.02 -0.01 -0.01 0.01 30 1 -0.26 -0.10 0.18 0.02 0.01 -0.02 -0.01 0.00 0.00 31 1 -0.28 -0.10 0.20 0.02 0.00 -0.01 -0.02 -0.01 0.02 32 1 -0.02 0.04 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 33 1 -0.10 -0.03 -0.19 0.01 0.00 0.02 -0.01 -0.01 -0.02 34 1 -0.11 -0.10 -0.32 0.01 0.01 0.04 0.00 0.00 0.00 35 8 0.00 -0.03 -0.07 -0.01 -0.01 0.00 0.00 0.01 0.01 36 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 37 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.13 0.03 38 6 0.03 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.04 0.02 39 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 40 1 0.00 0.04 0.01 0.01 -0.02 -0.01 0.05 -0.29 -0.08 41 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 -0.15 -0.03 42 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.06 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 45 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.17 0.03 48 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.01 49 1 -0.01 0.06 0.01 0.00 -0.03 -0.01 0.01 -0.32 -0.05 50 1 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.15 -0.02 51 1 0.00 0.05 0.01 0.00 -0.03 0.00 0.02 -0.24 -0.04 52 1 -0.01 -0.03 0.00 0.01 0.06 0.01 0.00 0.50 0.12 53 1 0.00 0.08 0.00 0.00 -0.05 0.01 0.04 -0.57 -0.11 55 56 57 A A A Frequencies -- 866.0625 876.1280 880.3334 Red. masses -- 1.2751 2.8673 2.4976 Frc consts -- 0.5635 1.2968 1.1404 IR Inten -- 4.6495 77.3349 61.2335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.09 0.04 -0.12 0.01 -0.03 0.03 2 8 0.01 0.01 -0.01 -0.06 -0.09 0.13 0.02 0.04 -0.05 3 6 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.06 -0.05 0.03 4 8 0.00 -0.01 -0.01 -0.08 0.02 0.09 0.01 0.03 0.01 5 6 0.01 -0.01 -0.01 -0.06 0.07 0.07 -0.06 -0.01 0.05 6 8 -0.01 0.00 0.00 0.06 -0.03 0.01 0.03 -0.07 0.01 7 6 0.00 0.00 0.01 0.04 0.04 -0.08 0.02 0.06 0.00 8 8 0.00 0.00 0.00 0.01 -0.04 0.00 0.14 -0.13 -0.01 9 6 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 0.10 -0.01 10 8 0.00 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.04 -0.05 0.00 -0.01 0.02 12 6 0.00 0.00 0.00 0.06 0.02 -0.05 -0.01 -0.02 0.01 13 6 0.00 0.00 0.00 0.10 0.05 -0.08 -0.03 -0.02 0.03 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.08 0.13 -0.04 15 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.07 0.03 0.02 16 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.07 -0.02 17 1 -0.01 -0.02 0.01 0.24 0.33 -0.14 -0.18 -0.10 0.12 18 1 -0.01 -0.01 0.02 0.11 0.08 -0.18 0.03 0.04 -0.12 19 1 0.03 -0.01 -0.01 -0.11 0.02 0.11 -0.18 -0.01 0.02 20 1 -0.01 0.00 0.01 0.05 0.03 -0.08 0.03 -0.02 -0.01 21 1 0.00 0.00 -0.01 -0.08 -0.05 0.07 -0.30 -0.03 -0.23 22 1 0.01 0.00 0.00 -0.02 -0.02 0.04 0.24 -0.13 0.06 23 1 0.01 0.00 0.00 -0.22 0.08 -0.07 0.07 -0.03 0.03 24 1 0.01 0.00 0.00 -0.10 0.00 0.02 0.04 0.00 -0.01 25 1 0.00 0.00 0.00 0.09 -0.07 0.09 -0.03 0.03 -0.03 26 1 0.00 0.02 0.01 -0.04 -0.37 -0.10 0.00 0.10 0.02 27 1 0.01 -0.01 -0.01 -0.12 0.34 0.24 0.03 -0.09 -0.07 28 1 0.01 0.01 0.00 -0.11 -0.17 0.08 0.03 0.02 -0.04 29 1 0.00 0.00 -0.01 -0.05 -0.05 0.07 -0.18 -0.17 0.24 30 1 0.00 0.00 0.00 0.05 0.01 -0.03 0.17 0.03 -0.11 31 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.04 -0.09 0.04 32 1 0.00 0.00 0.01 -0.01 -0.06 -0.08 -0.03 -0.21 -0.28 33 1 0.00 0.00 0.00 0.02 -0.05 -0.03 0.07 -0.16 -0.05 34 1 0.00 0.00 -0.01 0.03 0.02 0.11 0.13 0.08 0.40 35 8 0.00 0.00 0.01 0.02 -0.02 -0.05 0.00 -0.01 -0.03 36 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 37 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 38 6 0.01 -0.01 0.00 -0.08 0.00 0.01 -0.01 -0.01 0.00 39 8 0.00 0.00 0.00 0.03 -0.02 0.04 -0.01 0.00 -0.01 40 1 0.01 -0.04 -0.01 0.03 -0.09 -0.03 -0.01 0.03 0.01 41 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 42 6 0.01 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 -0.01 0.08 0.01 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 -0.04 0.54 0.09 -0.01 0.09 0.01 0.00 0.01 0.00 46 6 -0.01 0.06 0.01 0.00 0.01 0.00 0.00 0.00 0.00 47 1 0.03 -0.47 -0.08 0.00 -0.04 -0.01 0.00 -0.02 0.00 48 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 1 -0.04 0.40 0.07 -0.01 0.03 0.01 0.00 0.02 0.00 50 1 0.04 -0.49 -0.09 0.01 -0.09 -0.02 0.00 -0.01 0.00 51 1 0.01 -0.07 -0.01 0.01 -0.05 -0.01 0.00 0.00 0.00 52 1 0.00 0.09 0.02 0.01 0.05 0.00 0.00 -0.02 0.00 53 1 0.01 -0.11 -0.01 0.01 -0.13 -0.02 0.00 0.05 0.01 58 59 60 A A A Frequencies -- 888.0534 906.6395 919.3845 Red. masses -- 3.8209 2.8477 3.6875 Frc consts -- 1.7754 1.3792 1.8364 IR Inten -- 29.3779 98.0117 35.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.06 -0.05 0.04 -0.11 -0.04 0.00 0.05 2 8 0.01 0.05 -0.07 -0.01 -0.03 -0.01 0.01 0.00 -0.02 3 6 0.02 -0.04 0.03 -0.09 0.08 -0.04 0.02 0.03 -0.02 4 8 0.12 0.11 0.03 0.11 0.12 0.04 0.00 -0.01 -0.01 5 6 -0.08 0.13 0.13 0.02 -0.04 -0.06 -0.06 0.21 0.04 6 8 0.05 -0.02 -0.01 0.03 0.01 0.01 0.07 0.00 0.03 7 6 0.11 0.01 -0.15 -0.07 0.01 0.04 -0.10 0.06 0.07 8 8 -0.08 0.05 0.04 0.04 -0.02 -0.01 -0.13 -0.16 -0.11 9 6 0.02 -0.06 -0.05 -0.02 -0.06 0.08 0.11 0.03 0.11 10 8 -0.09 0.00 0.08 0.12 -0.07 -0.07 0.04 0.01 -0.08 11 6 -0.05 0.00 0.02 -0.08 0.02 0.00 0.00 0.00 0.00 12 6 -0.02 -0.06 0.04 0.01 -0.04 0.04 -0.01 0.00 0.00 13 6 -0.07 -0.06 0.11 -0.01 -0.05 0.10 -0.01 0.00 0.00 14 6 0.04 -0.03 0.02 0.00 0.03 -0.01 -0.02 -0.11 0.03 15 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 0.08 0.03 -0.06 16 6 0.01 -0.02 -0.01 0.00 0.01 -0.02 -0.04 -0.02 0.06 17 1 -0.14 -0.10 0.03 0.39 -0.05 -0.39 -0.03 -0.07 0.03 18 1 0.07 0.04 -0.20 -0.07 -0.15 0.37 -0.07 -0.06 0.12 19 1 -0.14 0.04 0.23 0.09 0.00 -0.09 -0.21 0.26 -0.06 20 1 0.32 -0.04 -0.07 -0.25 0.10 -0.02 -0.31 -0.06 -0.03 21 1 0.20 0.03 0.16 -0.11 -0.08 0.18 0.04 -0.02 -0.11 22 1 -0.25 0.10 -0.05 0.02 0.02 0.01 0.36 -0.08 0.10 23 1 0.15 -0.06 0.04 0.07 -0.02 0.01 0.02 -0.01 0.01 24 1 -0.01 0.05 -0.07 -0.06 0.07 -0.09 0.01 0.00 0.00 25 1 -0.15 0.10 -0.12 -0.17 0.12 -0.11 0.00 0.00 0.00 26 1 -0.03 0.28 0.07 -0.07 0.21 0.05 0.01 0.01 0.00 27 1 0.05 -0.21 -0.18 -0.02 -0.05 -0.10 0.01 -0.03 -0.02 28 1 0.07 -0.07 -0.15 0.03 -0.18 -0.16 0.01 0.02 0.00 29 1 0.03 0.03 -0.04 -0.03 -0.04 0.03 0.13 0.07 -0.17 30 1 -0.04 -0.01 0.03 0.03 0.00 -0.03 0.04 0.02 -0.08 31 1 0.01 0.02 -0.02 -0.05 -0.05 0.06 0.02 0.03 -0.05 32 1 0.00 0.05 0.09 -0.01 -0.05 -0.05 0.05 0.00 -0.21 33 1 -0.04 0.02 -0.03 0.00 -0.06 -0.06 0.17 0.17 0.38 34 1 -0.05 -0.03 -0.11 0.02 0.01 0.08 0.12 0.00 -0.11 35 8 0.01 -0.06 -0.13 0.00 0.01 0.01 -0.01 -0.04 -0.06 36 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 37 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 6 -0.09 0.02 -0.02 -0.08 -0.03 0.03 0.06 0.07 -0.04 39 8 0.03 -0.03 0.07 0.02 0.00 0.00 0.02 -0.03 0.05 40 1 0.01 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.07 -0.02 41 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.07 0.01 0.00 0.00 0.00 -0.01 0.05 0.01 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 48 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.01 -0.07 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 51 1 0.00 -0.06 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.01 52 1 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 53 1 0.01 -0.18 -0.04 0.00 -0.04 -0.01 0.01 -0.12 -0.02 61 62 63 A A A Frequencies -- 938.9035 944.1710 953.9019 Red. masses -- 1.5986 1.4885 1.4543 Frc consts -- 0.8303 0.7818 0.7797 IR Inten -- 4.2844 15.3152 7.6599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.02 0.00 0.00 0.00 0.01 2 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.02 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 4 8 0.00 -0.01 -0.01 0.03 0.03 0.00 -0.01 -0.01 -0.01 5 6 -0.02 0.07 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 7 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 8 8 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.01 0.01 9 6 0.02 -0.04 0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 10 8 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 11 6 0.02 0.00 0.01 0.07 0.02 0.08 0.00 -0.01 -0.01 12 6 -0.01 0.00 -0.01 -0.07 -0.05 -0.09 0.00 0.01 0.01 13 6 -0.01 0.01 -0.01 -0.07 0.06 -0.01 0.01 -0.01 0.00 14 6 0.04 0.00 -0.08 0.00 0.01 0.02 0.00 0.03 0.01 15 6 -0.09 -0.08 0.00 0.01 0.02 0.01 0.00 0.02 0.02 16 6 0.08 0.08 0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 17 1 0.01 -0.01 0.00 0.06 0.04 -0.03 -0.01 0.00 0.01 18 1 -0.03 -0.02 0.06 0.01 0.01 0.03 -0.01 -0.01 0.01 19 1 -0.11 0.09 -0.06 -0.01 -0.01 0.00 -0.07 0.02 -0.05 20 1 -0.07 -0.04 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.02 21 1 0.13 0.01 0.06 0.00 -0.01 0.05 0.09 0.01 0.05 22 1 -0.04 0.04 -0.02 -0.03 0.02 -0.01 -0.08 0.04 -0.03 23 1 0.03 -0.04 0.01 0.22 -0.29 0.05 -0.03 0.04 -0.01 24 1 -0.03 0.01 -0.02 -0.27 0.09 -0.17 0.04 -0.02 0.03 25 1 0.04 -0.04 0.01 0.24 -0.25 0.00 -0.02 0.03 0.00 26 1 0.04 -0.06 -0.01 0.22 -0.34 -0.08 -0.02 0.03 0.01 27 1 0.03 -0.06 0.00 0.17 -0.36 -0.01 -0.01 0.03 0.01 28 1 0.00 0.08 0.05 0.01 0.39 0.25 0.00 -0.02 -0.01 29 1 -0.14 0.00 0.32 0.02 -0.02 -0.06 0.01 -0.02 -0.05 30 1 -0.13 -0.07 0.37 0.03 0.02 -0.09 0.03 0.02 -0.09 31 1 0.25 0.18 -0.19 -0.07 -0.06 0.06 -0.09 -0.07 0.08 32 1 -0.03 0.01 0.39 0.00 -0.02 -0.08 0.00 -0.02 -0.07 33 1 -0.13 -0.18 -0.33 0.02 0.01 0.03 0.00 -0.01 -0.01 34 1 -0.08 0.06 0.35 0.01 -0.01 -0.04 0.01 0.00 -0.02 35 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 38 6 0.03 0.04 -0.02 -0.02 0.00 0.00 0.01 0.03 -0.01 39 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 40 1 0.01 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.09 -0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.09 -0.01 43 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.10 -0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 45 1 0.00 0.04 0.01 0.00 0.02 0.00 -0.05 0.50 0.08 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 1 -0.01 0.04 0.01 0.00 0.03 0.01 -0.04 0.55 0.10 48 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.08 0.01 49 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.17 -0.03 50 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.02 51 1 0.00 -0.04 -0.01 0.00 -0.03 0.00 0.04 -0.49 -0.09 52 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.14 -0.03 53 1 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.05 -0.01 64 65 66 A A A Frequencies -- 959.6242 997.4215 1002.5938 Red. masses -- 2.1394 2.8703 1.9620 Frc consts -- 1.1608 1.6824 1.1620 IR Inten -- 19.6964 64.6457 20.7947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.06 0.05 0.02 0.02 0.08 0.03 2 8 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.06 0.02 3 6 -0.01 -0.02 0.00 0.02 0.09 -0.03 0.01 0.00 0.03 4 8 0.01 0.03 0.02 0.00 -0.01 0.00 0.09 0.05 0.01 5 6 0.04 -0.10 0.07 0.09 -0.02 0.08 -0.02 0.00 0.01 6 8 0.01 0.06 -0.02 -0.09 -0.02 -0.04 0.02 0.00 0.00 7 6 0.02 0.08 -0.05 0.05 -0.01 -0.01 0.00 0.01 -0.02 8 8 -0.06 -0.01 -0.03 0.11 0.04 0.05 -0.02 -0.01 -0.01 9 6 0.02 0.12 0.03 -0.07 -0.02 0.01 0.01 0.00 0.01 10 8 -0.01 -0.04 0.01 0.03 -0.04 0.01 -0.01 -0.01 -0.01 11 6 0.00 0.01 0.02 -0.01 -0.03 0.00 0.00 -0.13 -0.02 12 6 0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.05 0.09 -0.03 13 6 -0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.09 -0.08 -0.09 14 6 -0.02 -0.09 -0.03 -0.12 -0.02 -0.01 0.02 0.00 0.00 15 6 0.00 -0.05 -0.06 0.00 -0.02 -0.09 0.00 0.01 0.01 16 6 0.03 0.00 0.07 -0.06 -0.01 0.06 0.01 0.00 -0.01 17 1 0.02 0.00 -0.02 0.10 -0.03 -0.08 0.06 0.10 0.01 18 1 0.03 0.02 -0.03 -0.11 -0.08 0.23 0.03 0.08 0.07 19 1 0.26 -0.15 0.20 0.04 -0.19 0.27 0.00 0.01 0.00 20 1 0.05 0.07 -0.05 0.18 -0.01 0.04 -0.01 0.01 -0.02 21 1 -0.35 -0.06 -0.18 -0.18 -0.06 0.09 -0.01 -0.01 0.01 22 1 0.26 -0.15 0.12 -0.10 -0.02 0.03 0.03 0.00 0.01 23 1 0.06 -0.06 0.01 0.04 0.03 0.02 0.01 0.22 0.03 24 1 -0.07 0.04 -0.06 0.12 -0.03 0.04 0.54 -0.18 0.25 25 1 0.02 -0.03 -0.02 -0.09 0.09 -0.03 -0.28 0.29 -0.04 26 1 0.01 -0.04 -0.01 0.01 -0.06 -0.01 0.07 -0.15 -0.03 27 1 0.01 -0.04 -0.01 0.00 0.03 0.05 0.03 0.03 0.12 28 1 0.00 0.00 0.00 -0.02 0.06 0.06 -0.05 0.36 0.26 29 1 0.00 0.08 0.10 -0.01 0.07 0.10 0.00 -0.02 -0.01 30 1 -0.10 -0.04 0.23 -0.04 -0.02 0.15 0.01 0.00 -0.03 31 1 0.24 0.19 -0.22 0.26 0.20 -0.24 -0.03 -0.03 0.03 32 1 0.02 0.08 0.17 0.02 -0.01 -0.22 0.00 0.01 0.04 33 1 0.00 0.07 0.09 0.13 0.15 0.34 -0.02 -0.02 -0.05 34 1 -0.02 0.00 -0.03 0.09 0.01 -0.05 -0.02 0.00 0.00 35 8 0.01 0.02 0.01 -0.02 -0.06 -0.06 0.00 0.01 0.00 36 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 37 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 38 6 -0.04 -0.09 0.03 0.07 0.18 -0.06 -0.01 -0.05 0.02 39 8 -0.02 0.03 -0.04 0.02 -0.03 0.05 -0.01 0.00 -0.01 40 1 -0.02 0.03 0.02 0.00 -0.22 -0.05 -0.01 0.00 0.00 41 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 43 6 0.00 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 44 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 -0.02 0.23 0.04 0.00 -0.04 -0.01 0.00 -0.02 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 1 -0.01 0.25 0.04 0.00 -0.04 0.00 0.00 0.04 0.01 48 6 0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 49 1 0.01 -0.08 -0.02 0.00 0.00 0.00 0.00 0.05 0.01 50 1 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.01 51 1 0.02 -0.22 -0.04 -0.01 0.04 0.01 0.00 -0.01 0.00 52 1 -0.02 0.00 0.02 0.01 -0.13 -0.05 -0.01 0.13 0.05 53 1 -0.01 0.14 0.02 0.01 -0.06 -0.04 -0.01 0.12 0.03 67 68 69 A A A Frequencies -- 1006.4622 1010.2133 1011.8748 Red. masses -- 1.4683 1.4101 1.7471 Frc consts -- 0.8763 0.8479 1.0540 IR Inten -- 0.4762 9.2069 22.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.03 -0.02 0.03 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.04 -0.02 4 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 5 6 0.00 -0.04 0.00 -0.01 0.02 0.00 0.02 -0.08 -0.01 6 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 8 8 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.05 0.02 0.01 9 6 0.00 0.03 0.03 0.00 -0.01 -0.01 0.01 0.04 0.04 10 8 0.02 0.00 -0.02 -0.01 0.00 0.01 0.03 0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 -0.02 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 14 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 15 6 -0.06 0.09 0.00 -0.02 0.02 -0.01 0.05 -0.05 0.06 16 6 0.08 -0.07 0.01 0.01 -0.01 0.01 0.00 0.05 -0.04 17 1 -0.05 -0.01 0.05 0.03 -0.02 -0.03 -0.11 0.01 0.12 18 1 0.00 0.01 -0.03 -0.02 -0.02 0.04 0.04 0.04 -0.14 19 1 0.01 -0.13 0.11 -0.04 0.04 -0.03 0.09 -0.22 0.17 20 1 -0.08 -0.02 -0.03 0.04 -0.02 0.01 -0.16 0.07 -0.04 21 1 -0.10 -0.02 -0.07 0.01 0.00 0.02 -0.08 -0.01 -0.09 22 1 0.10 -0.06 0.06 -0.03 0.01 0.00 0.14 -0.05 0.05 23 1 0.01 0.00 0.00 0.04 -0.04 0.01 -0.09 0.05 -0.02 24 1 0.01 0.00 0.00 -0.05 0.03 -0.04 0.03 -0.04 0.06 25 1 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.04 -0.02 0.06 26 1 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.04 0.01 27 1 0.00 0.02 0.01 -0.01 0.02 0.01 0.01 -0.04 -0.02 28 1 -0.01 -0.01 0.01 0.00 -0.04 -0.02 0.01 0.03 0.00 29 1 -0.21 -0.25 0.25 -0.05 -0.05 0.07 0.19 0.16 -0.28 30 1 0.34 0.09 -0.27 0.07 0.02 -0.04 -0.24 -0.06 0.09 31 1 0.05 -0.19 0.08 0.05 -0.02 -0.02 -0.23 0.01 0.11 32 1 0.03 0.23 0.38 0.01 0.04 0.04 -0.03 -0.11 -0.06 33 1 -0.14 0.11 -0.10 -0.01 0.04 0.03 -0.01 -0.15 -0.17 34 1 -0.18 -0.09 -0.36 -0.02 -0.02 -0.07 0.03 0.04 0.23 35 8 0.00 -0.03 -0.02 0.00 0.01 0.01 0.01 -0.03 -0.03 36 6 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 0.03 0.01 37 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 38 6 -0.03 0.08 -0.01 0.03 -0.02 0.00 -0.08 0.11 -0.01 39 8 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.02 -0.01 0.02 40 1 0.01 -0.14 -0.04 -0.02 0.01 0.01 0.02 -0.27 -0.07 41 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.08 0.01 0.00 0.03 -0.01 43 6 0.00 0.01 0.00 0.01 -0.08 -0.01 0.01 -0.02 0.01 44 6 0.00 0.01 0.00 0.01 -0.10 -0.01 0.01 -0.03 0.00 45 1 0.00 0.00 -0.01 0.04 -0.39 -0.07 0.01 -0.16 -0.04 46 6 0.00 0.00 0.00 -0.01 0.09 0.01 0.00 0.03 0.00 47 1 0.01 -0.04 0.00 -0.03 0.44 0.09 0.00 0.11 0.03 48 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 49 1 0.00 -0.03 0.00 -0.04 0.53 0.09 -0.01 0.15 0.03 50 1 0.00 0.01 0.00 0.04 -0.48 -0.09 0.02 -0.18 -0.04 51 1 -0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.02 0.04 0.01 52 1 0.01 -0.16 -0.06 -0.03 0.07 0.04 0.02 -0.32 -0.11 53 1 0.01 -0.07 -0.03 -0.01 0.12 0.00 0.01 -0.09 -0.04 70 71 72 A A A Frequencies -- 1014.1510 1021.8030 1026.0262 Red. masses -- 1.3969 5.5626 2.2817 Frc consts -- 0.8465 3.4218 1.4153 IR Inten -- 14.2520 1.3129 324.6174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.05 0.04 -0.02 2 8 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.01 3 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.04 0.14 0.01 4 8 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.07 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.01 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 -0.07 8 8 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 0.00 9 6 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.05 0.04 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.06 0.01 11 6 -0.07 -0.03 0.09 0.00 0.00 -0.01 0.02 0.02 -0.02 12 6 0.07 0.03 -0.07 0.00 0.00 0.00 -0.02 -0.02 0.03 13 6 0.02 0.01 0.02 0.00 0.00 0.00 0.02 0.01 0.01 14 6 0.02 0.02 0.00 0.00 0.01 0.00 0.06 0.05 0.02 15 6 0.01 -0.01 0.02 0.00 0.00 0.01 0.03 0.01 0.06 16 6 0.01 0.01 -0.02 0.00 0.00 -0.01 0.04 0.02 -0.05 17 1 -0.02 -0.08 0.00 0.00 0.00 0.00 0.12 -0.04 -0.13 18 1 -0.01 0.00 0.06 -0.01 0.00 0.00 -0.11 -0.12 0.23 19 1 -0.02 -0.03 0.02 0.00 -0.04 0.04 -0.12 -0.10 0.15 20 1 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.14 -0.13 -0.05 21 1 -0.02 0.00 -0.04 -0.03 -0.01 -0.01 -0.23 -0.06 -0.04 22 1 0.02 -0.03 0.03 0.02 -0.02 0.02 0.07 -0.12 0.14 23 1 0.48 -0.20 0.14 -0.03 0.02 -0.01 -0.12 0.03 -0.04 24 1 0.02 0.14 -0.22 0.01 -0.01 0.02 -0.07 -0.01 0.02 25 1 -0.27 0.18 -0.30 0.01 -0.01 0.02 0.09 -0.06 0.07 26 1 -0.05 -0.35 -0.11 0.00 0.02 0.01 0.01 0.16 0.05 27 1 -0.09 0.32 0.23 0.01 -0.02 -0.01 0.03 -0.11 -0.09 28 1 -0.10 -0.17 0.08 0.00 0.01 0.00 0.05 0.01 -0.07 29 1 0.05 0.03 -0.09 0.01 0.01 -0.03 0.08 0.02 -0.19 30 1 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.09 31 1 -0.09 -0.02 0.06 -0.03 -0.01 0.02 -0.24 -0.11 0.18 32 1 -0.01 -0.03 0.01 0.00 0.00 0.01 -0.02 -0.01 0.14 33 1 -0.02 -0.05 -0.09 -0.01 -0.01 -0.03 -0.09 -0.12 -0.27 34 1 -0.01 0.01 0.06 0.00 0.00 0.01 -0.06 0.00 0.08 35 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 36 6 0.01 0.00 0.00 0.03 0.00 0.00 0.03 -0.05 -0.01 37 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.01 38 6 0.01 0.01 0.00 0.00 0.01 -0.01 0.15 0.00 -0.03 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 1 -0.01 -0.05 -0.01 -0.11 -0.09 0.04 -0.08 0.00 0.03 41 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 -0.11 -0.06 0.37 0.00 -0.01 -0.01 43 6 0.00 0.01 0.00 -0.22 0.03 -0.30 0.01 0.01 0.02 44 6 0.00 0.01 0.00 -0.03 0.00 -0.05 0.01 0.00 0.01 45 1 0.00 0.02 0.01 0.03 -0.12 0.42 -0.02 0.05 0.00 46 6 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 -0.01 47 1 0.00 -0.03 -0.01 -0.15 0.12 -0.37 0.01 -0.06 0.01 48 6 0.00 0.00 0.00 0.33 0.03 -0.06 -0.01 0.00 0.00 49 1 0.01 -0.03 0.00 0.03 0.06 -0.07 0.02 -0.03 0.00 50 1 0.00 0.02 0.00 0.07 -0.08 0.06 -0.02 0.07 0.00 51 1 0.00 0.01 0.00 0.34 0.06 -0.07 -0.01 -0.03 -0.02 52 1 -0.01 -0.02 0.01 -0.10 -0.06 0.05 -0.07 0.29 0.14 53 1 0.00 0.04 -0.02 0.04 0.00 -0.13 -0.01 0.30 -0.01 73 74 75 A A A Frequencies -- 1034.2948 1037.9036 1052.7676 Red. masses -- 1.3437 1.4206 1.5724 Frc consts -- 0.8469 0.9017 1.0268 IR Inten -- 6.1089 37.5322 72.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.02 -0.02 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.03 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 6 8 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 7 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.04 -0.01 -0.03 8 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.02 0.02 9 6 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.02 0.04 10 8 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.08 -0.01 0.08 18 1 0.00 0.00 0.00 -0.02 -0.01 0.04 0.02 0.03 -0.08 19 1 0.02 -0.04 0.04 0.01 -0.03 0.04 0.08 -0.09 0.13 20 1 -0.02 0.00 -0.01 0.02 -0.03 -0.01 -0.19 0.10 -0.06 21 1 -0.02 -0.01 -0.02 -0.06 -0.01 -0.03 0.06 0.00 0.00 22 1 0.02 -0.01 0.02 0.03 -0.03 0.03 0.01 0.00 0.02 23 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 24 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 25 1 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 26 1 0.00 -0.02 -0.01 0.01 -0.03 0.00 -0.01 -0.03 -0.01 27 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.02 28 1 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 -0.03 0.00 29 1 0.01 0.01 -0.02 0.02 0.01 -0.04 0.00 0.01 0.01 30 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 31 1 -0.02 0.00 0.01 -0.04 -0.01 0.03 0.00 0.01 -0.01 32 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 33 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 0.00 0.02 0.01 34 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.01 35 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 36 6 -0.03 0.02 -0.01 -0.08 0.04 -0.01 0.05 -0.03 -0.01 37 6 0.02 -0.05 0.00 0.04 -0.09 0.01 -0.02 -0.04 -0.04 38 6 -0.01 0.03 0.00 0.01 0.02 -0.01 -0.04 0.05 0.01 39 8 0.01 0.00 0.01 0.01 0.01 0.01 0.02 -0.03 0.02 40 1 0.05 0.32 0.05 0.16 0.57 0.07 -0.21 0.45 0.18 41 6 0.01 0.01 0.01 0.04 0.02 0.01 -0.03 0.01 -0.01 42 6 0.00 0.03 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 43 6 -0.01 0.02 -0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.04 44 6 -0.01 -0.07 -0.03 -0.04 0.03 -0.05 0.04 0.00 0.09 45 1 0.04 -0.16 -0.02 0.06 0.08 0.02 -0.17 0.05 -0.03 46 6 0.00 -0.08 0.00 -0.01 0.04 0.05 0.00 0.02 -0.07 47 1 0.01 -0.14 -0.04 0.00 0.18 -0.01 -0.07 0.04 0.10 48 6 -0.01 0.10 0.02 -0.01 -0.05 0.01 0.05 0.00 -0.03 49 1 -0.06 0.44 0.06 -0.02 -0.18 -0.09 -0.01 -0.09 0.13 50 1 -0.02 0.43 0.10 0.09 -0.27 0.02 -0.16 -0.05 -0.14 51 1 0.05 -0.57 -0.08 -0.03 0.25 0.11 0.04 0.08 -0.08 52 1 0.08 0.10 -0.04 0.21 0.14 -0.13 -0.22 0.49 0.28 53 1 -0.01 -0.22 0.07 -0.03 -0.46 0.21 0.05 0.03 -0.23 76 77 78 A A A Frequencies -- 1055.1598 1069.8863 1078.6859 Red. masses -- 1.7060 1.5732 3.2420 Frc consts -- 1.1191 1.0610 2.2226 IR Inten -- 24.1968 9.0498 107.2332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.06 -0.06 2 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.05 0.04 3 6 0.00 0.03 0.02 -0.01 0.02 0.02 -0.05 0.01 0.04 4 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.06 -0.12 6 8 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.06 0.02 7 6 0.04 0.01 0.03 0.01 0.00 0.03 0.06 0.02 0.16 8 8 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.04 -0.04 -0.06 9 6 -0.01 0.04 -0.04 0.00 0.01 -0.02 -0.02 0.07 -0.13 10 8 -0.01 -0.04 0.04 0.00 -0.02 0.02 0.02 -0.08 0.10 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.03 14 6 0.01 0.00 0.01 0.01 0.00 0.00 0.03 -0.03 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.07 0.02 -0.07 0.01 0.02 -0.01 0.05 0.06 -0.06 18 1 -0.02 -0.01 0.06 0.00 0.00 -0.02 0.01 -0.03 -0.09 19 1 -0.05 0.09 -0.13 0.00 0.02 -0.05 -0.09 0.05 -0.28 20 1 0.20 -0.11 0.07 0.07 -0.04 0.04 0.33 -0.15 0.23 21 1 -0.10 0.00 -0.01 -0.04 0.00 0.00 -0.18 0.02 0.00 22 1 0.00 -0.02 -0.01 0.01 0.00 -0.02 0.04 0.02 -0.11 23 1 0.00 0.02 0.00 0.00 0.01 0.00 0.04 0.01 0.01 24 1 0.04 -0.01 0.01 0.02 -0.01 0.01 0.06 0.00 0.00 25 1 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.05 0.04 -0.04 26 1 0.03 -0.02 0.00 0.02 -0.02 0.00 0.02 0.02 0.00 27 1 0.02 -0.03 0.00 0.01 -0.02 0.00 0.02 -0.05 -0.03 28 1 0.00 0.05 0.02 0.00 0.02 0.01 0.02 0.07 0.01 29 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 31 1 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 33 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.02 -0.01 0.01 34 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 0.03 35 8 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.03 -0.02 36 6 0.02 0.08 0.03 0.07 0.03 0.03 -0.01 -0.07 -0.03 37 6 0.00 -0.03 0.00 -0.05 -0.02 -0.04 0.01 0.00 -0.01 38 6 0.03 -0.02 -0.02 -0.01 0.02 0.00 -0.09 0.20 0.00 39 8 -0.01 0.04 -0.02 0.01 0.00 0.01 0.04 -0.06 0.06 40 1 -0.08 0.09 0.07 -0.31 0.14 0.15 0.06 0.08 -0.02 41 6 -0.04 0.00 0.00 -0.05 0.00 -0.03 0.03 0.01 0.00 42 6 -0.03 0.01 -0.02 0.03 -0.01 0.05 -0.01 0.00 -0.01 43 6 -0.01 -0.01 0.04 0.06 0.00 0.00 -0.01 0.00 0.00 44 6 0.04 -0.02 0.10 0.02 0.01 -0.06 -0.01 0.00 0.01 45 1 -0.19 -0.04 -0.08 0.16 0.00 0.11 -0.04 0.03 -0.02 46 6 0.00 0.02 -0.10 0.01 -0.02 0.10 0.00 0.00 -0.01 47 1 -0.13 -0.02 0.13 0.27 0.05 -0.16 -0.06 0.00 0.04 48 6 0.07 0.01 -0.02 -0.11 -0.01 -0.01 0.02 0.00 0.00 49 1 -0.09 -0.02 0.22 0.28 0.06 -0.28 -0.06 -0.03 0.05 50 1 -0.19 0.01 -0.18 0.17 -0.02 0.17 -0.04 -0.01 -0.03 51 1 0.07 0.01 -0.04 -0.13 0.02 -0.12 0.03 0.01 0.02 52 1 -0.07 -0.43 -0.08 -0.29 -0.06 0.19 0.04 0.50 0.11 53 1 0.10 -0.54 -0.29 0.11 -0.22 -0.47 -0.07 0.34 0.20 79 80 81 A A A Frequencies -- 1083.0445 1103.8661 1126.5074 Red. masses -- 3.4620 6.1177 1.5417 Frc consts -- 2.3926 4.3921 1.1527 IR Inten -- 109.1734 147.9041 9.1810 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.12 -0.04 0.17 0.34 0.21 0.00 0.00 0.00 2 8 -0.04 0.03 0.03 -0.09 -0.27 -0.26 0.00 0.00 0.00 3 6 -0.04 0.31 0.16 -0.02 0.08 0.02 0.00 0.00 0.00 4 8 -0.02 -0.10 -0.08 -0.02 -0.05 -0.06 0.00 0.00 0.00 5 6 -0.02 -0.04 0.03 -0.05 -0.06 -0.05 0.00 0.00 0.00 6 8 0.03 0.02 0.00 0.05 0.06 0.02 0.00 0.00 0.00 7 6 -0.06 0.05 -0.02 0.03 0.04 0.05 0.00 0.00 0.00 8 8 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 9 6 0.04 -0.06 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 10 8 0.03 -0.02 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.01 0.06 0.03 0.00 0.00 0.00 12 6 -0.05 -0.01 0.02 0.04 0.01 0.06 0.00 0.00 0.00 13 6 0.08 0.03 -0.05 0.00 -0.04 0.08 -0.01 0.00 0.00 14 6 0.01 -0.02 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 17 1 -0.26 0.11 0.23 -0.13 0.15 0.33 0.00 0.00 0.00 18 1 0.00 -0.12 -0.45 0.10 0.30 -0.09 0.00 0.00 -0.01 19 1 0.07 -0.09 0.12 -0.03 -0.02 -0.09 0.00 0.00 -0.01 20 1 -0.24 0.16 -0.07 0.09 0.02 0.07 0.00 0.00 0.00 21 1 0.01 -0.05 0.24 -0.05 -0.02 0.13 0.00 0.00 0.00 22 1 -0.07 0.04 -0.03 -0.06 0.02 -0.03 0.00 0.00 0.00 23 1 0.16 0.02 0.06 0.02 -0.14 0.00 -0.01 0.00 0.00 24 1 0.12 0.03 -0.05 -0.27 0.09 -0.12 0.00 0.00 0.01 25 1 -0.19 0.16 -0.13 0.12 -0.12 0.00 0.01 0.00 0.01 26 1 0.07 0.14 0.05 -0.11 0.17 0.05 0.00 -0.01 0.00 27 1 0.05 -0.16 -0.11 -0.06 0.14 0.01 0.00 0.00 0.01 28 1 0.07 0.15 -0.03 0.00 -0.21 -0.10 0.00 -0.01 0.00 29 1 -0.04 -0.04 0.06 -0.03 -0.03 0.04 0.00 0.00 0.00 30 1 0.05 0.01 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 31 1 0.04 -0.02 -0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 32 1 0.00 -0.02 -0.05 -0.01 -0.04 -0.07 0.00 0.00 0.00 33 1 0.03 0.00 0.04 0.04 -0.02 0.04 0.00 0.00 0.00 34 1 0.03 0.01 0.03 0.04 0.01 0.04 0.00 0.00 0.00 35 8 -0.01 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 36 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.01 -0.01 37 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 38 6 -0.04 -0.06 0.02 -0.09 0.03 0.02 0.00 0.00 0.00 39 8 0.01 0.02 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 40 1 0.02 0.00 0.00 0.01 0.03 0.00 -0.09 0.03 0.04 41 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 0.05 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 0.01 -0.05 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 -0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.04 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.49 0.03 0.10 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.02 -0.07 47 1 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.37 -0.05 0.18 48 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 49 1 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.15 -0.03 0.05 50 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.34 0.02 0.03 51 1 0.01 0.00 0.02 0.01 0.00 0.01 0.07 -0.09 0.55 52 1 0.04 -0.05 -0.04 0.03 0.08 0.00 -0.07 0.02 0.05 53 1 0.00 -0.08 0.02 -0.01 0.01 0.02 0.05 0.02 -0.23 82 83 84 A A A Frequencies -- 1144.1756 1150.6580 1151.4589 Red. masses -- 2.3726 2.8452 4.2833 Frc consts -- 1.8301 2.2195 3.3460 IR Inten -- 95.6194 132.9323 105.4023 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.05 0.04 0.03 0.00 0.05 -0.03 0.06 2 8 0.00 0.04 0.00 -0.02 -0.03 -0.03 -0.01 0.02 -0.02 3 6 -0.02 0.07 -0.11 -0.05 -0.01 0.08 -0.07 0.02 -0.11 4 8 0.01 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 0.02 5 6 -0.05 0.00 -0.05 0.12 0.15 -0.01 0.25 0.07 0.12 6 8 0.03 0.03 0.01 -0.03 -0.08 -0.01 -0.18 -0.12 -0.07 7 6 0.13 -0.06 -0.02 -0.04 -0.15 -0.02 0.08 0.18 0.11 8 8 -0.02 0.01 0.02 0.03 0.01 0.03 -0.05 -0.13 -0.10 9 6 -0.11 -0.02 0.16 0.01 0.11 -0.02 -0.05 -0.10 -0.03 10 8 0.04 0.03 -0.11 0.02 -0.05 0.00 0.01 0.03 0.01 11 6 0.01 -0.01 -0.01 -0.03 -0.01 0.03 0.00 0.00 0.00 12 6 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.00 0.00 -0.01 13 6 -0.02 0.00 0.02 0.05 0.02 -0.04 -0.02 -0.01 0.02 14 6 -0.01 0.02 0.02 -0.10 0.15 -0.01 -0.01 0.02 -0.01 15 6 0.00 -0.03 -0.01 0.04 -0.06 0.00 0.02 0.03 0.03 16 6 0.00 -0.02 -0.01 0.04 -0.07 0.01 0.05 0.02 0.00 17 1 -0.22 0.00 0.23 0.09 0.18 0.01 -0.14 0.09 0.20 18 1 -0.07 -0.12 -0.20 0.06 0.07 -0.09 -0.05 -0.07 -0.19 19 1 -0.20 0.18 -0.31 0.05 0.32 -0.24 0.29 0.22 -0.06 20 1 0.40 -0.32 0.05 -0.08 -0.17 -0.03 0.10 0.28 0.11 21 1 -0.36 -0.13 0.07 -0.11 0.04 -0.27 -0.10 -0.07 0.37 22 1 -0.12 -0.14 0.23 0.14 -0.12 0.10 -0.12 0.18 -0.19 23 1 -0.04 0.03 -0.01 0.12 -0.03 0.04 -0.02 0.01 0.00 24 1 0.01 -0.03 0.04 0.02 0.05 -0.08 0.00 -0.02 0.02 25 1 0.01 0.01 0.04 -0.08 0.05 -0.10 0.00 0.01 0.02 26 1 -0.01 -0.07 -0.02 0.03 0.14 0.05 -0.01 -0.03 -0.01 27 1 0.00 0.03 0.04 0.02 -0.10 -0.09 0.00 0.02 0.02 28 1 -0.02 -0.01 0.03 0.06 0.05 -0.06 -0.02 -0.01 0.02 29 1 0.03 0.05 -0.02 0.13 0.17 -0.10 0.03 -0.03 -0.10 30 1 -0.05 -0.02 0.07 -0.20 -0.06 0.13 0.03 0.03 -0.13 31 1 0.04 0.07 -0.06 -0.08 0.16 -0.05 -0.13 -0.09 0.12 32 1 0.01 0.02 -0.01 0.05 0.18 0.17 0.00 0.02 0.17 33 1 -0.01 0.02 0.01 -0.12 0.15 0.00 -0.06 -0.05 -0.15 34 1 -0.01 -0.02 -0.08 -0.12 -0.08 -0.27 -0.06 0.01 0.09 35 8 0.01 0.02 0.03 0.01 0.01 0.01 0.01 0.03 0.03 36 6 0.00 -0.01 0.00 0.00 -0.01 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 -0.03 -0.03 -0.01 -0.08 -0.02 0.01 -0.06 -0.04 -0.02 39 8 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 40 1 0.01 -0.01 -0.01 0.02 -0.05 -0.03 0.02 -0.05 -0.02 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 -0.01 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.00 -0.01 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 0.01 0.00 -0.01 50 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.01 53 1 0.00 0.02 0.01 0.00 0.03 0.00 0.00 0.02 0.00 85 86 87 A A A Frequencies -- 1186.2745 1187.8578 1197.3108 Red. masses -- 2.9955 1.1238 2.3008 Frc consts -- 2.4837 0.9343 1.9433 IR Inten -- 85.9652 0.7633 47.3220 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.05 2 8 0.01 0.04 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 3 6 0.00 0.16 -0.12 0.00 0.00 0.00 0.05 0.00 0.09 4 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 5 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 -0.08 0.01 6 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.04 0.03 0.02 7 6 -0.08 -0.05 -0.02 0.00 0.00 0.00 0.03 0.09 0.03 8 8 0.03 0.02 0.02 0.00 0.00 0.00 0.01 -0.07 -0.03 9 6 0.08 0.06 -0.10 0.00 0.00 0.00 -0.02 -0.07 0.01 10 8 0.00 -0.12 0.11 0.00 0.00 0.00 -0.01 0.05 -0.03 11 6 0.05 0.02 -0.07 0.00 0.00 0.00 0.02 0.02 -0.02 12 6 0.05 0.04 -0.08 0.00 0.00 0.00 0.02 0.02 -0.02 13 6 -0.11 -0.07 0.17 0.00 0.00 0.00 -0.03 -0.03 0.04 14 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.07 0.16 -0.06 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.07 0.02 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.08 0.03 17 1 -0.27 -0.22 0.14 0.00 0.00 0.00 -0.07 -0.28 -0.10 18 1 -0.17 -0.23 -0.05 0.00 0.00 0.00 0.11 0.14 0.11 19 1 0.01 0.08 -0.06 0.00 0.00 0.00 -0.38 -0.11 -0.05 20 1 -0.22 0.04 -0.06 0.00 0.00 0.00 0.00 0.25 0.02 21 1 0.12 0.06 -0.11 0.00 0.00 0.00 -0.02 -0.04 0.21 22 1 0.05 -0.06 0.01 0.00 0.00 0.00 -0.01 0.11 -0.12 23 1 -0.29 0.10 -0.10 0.00 0.00 0.00 -0.09 0.00 -0.04 24 1 -0.08 -0.11 0.18 0.00 0.00 0.00 -0.06 -0.02 0.04 25 1 0.14 -0.05 0.21 0.00 0.00 0.00 0.07 -0.05 0.06 26 1 -0.04 -0.32 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.03 27 1 0.00 0.17 0.23 0.00 0.00 0.00 -0.01 0.08 0.08 28 1 -0.14 -0.06 0.19 0.00 0.00 0.00 -0.04 -0.03 0.05 29 1 0.02 0.03 0.00 0.00 0.00 0.00 0.12 0.15 -0.10 30 1 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.25 -0.07 0.14 31 1 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.14 0.13 -0.01 32 1 0.01 0.04 0.02 0.00 0.00 0.00 0.07 0.21 0.16 33 1 -0.02 0.04 0.02 0.00 0.00 0.00 -0.10 0.20 0.07 34 1 -0.02 -0.01 -0.05 0.00 0.00 0.00 -0.10 -0.08 -0.29 35 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 36 6 -0.01 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 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.03 39 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 40 1 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 45 1 -0.04 0.00 -0.01 0.13 0.01 0.05 -0.03 0.00 -0.01 46 6 0.00 0.00 0.00 0.05 0.00 0.02 0.00 0.00 0.00 47 1 -0.02 -0.01 0.01 -0.15 -0.04 0.13 -0.02 -0.01 0.02 48 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.00 0.00 0.00 49 1 0.02 0.01 -0.02 -0.35 -0.08 0.27 0.03 0.01 -0.02 50 1 -0.01 0.00 0.00 0.50 0.01 0.19 0.00 0.00 0.01 51 1 0.00 0.00 0.02 -0.11 0.11 -0.65 0.00 0.00 0.01 52 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 53 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 88 89 90 A A A Frequencies -- 1211.2080 1212.7854 1241.7402 Red. masses -- 2.1997 1.1517 2.5152 Frc consts -- 1.9013 0.9981 2.2850 IR Inten -- 102.4337 15.3426 126.2644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.08 0.00 0.00 0.00 -0.02 0.02 0.01 2 8 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 6 0.06 0.03 0.16 0.00 0.00 0.00 0.00 -0.01 -0.10 4 8 -0.01 -0.03 -0.06 0.00 0.00 0.00 -0.04 0.01 0.03 5 6 0.06 0.07 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.00 6 8 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 8 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.01 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.02 0.03 -0.03 0.00 0.00 0.00 -0.06 -0.01 -0.02 12 6 0.02 0.03 -0.03 0.00 0.00 0.00 -0.11 0.01 -0.04 13 6 -0.01 -0.06 0.06 0.00 0.00 0.01 0.26 -0.04 0.10 14 6 0.03 -0.07 0.05 -0.01 0.01 0.00 0.02 0.02 -0.02 15 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 17 1 -0.17 -0.52 -0.14 -0.01 -0.02 0.00 -0.16 -0.33 0.00 18 1 0.28 0.35 0.13 0.00 0.00 0.00 0.16 0.23 0.03 19 1 0.32 0.15 -0.04 0.00 0.00 0.00 -0.05 -0.01 -0.01 20 1 0.10 -0.14 0.03 0.00 0.01 0.00 -0.04 0.04 -0.01 21 1 -0.10 -0.01 -0.04 0.00 0.00 0.01 0.06 0.01 -0.04 22 1 -0.02 -0.06 0.09 0.00 0.00 0.00 -0.05 -0.02 0.03 23 1 -0.14 0.02 -0.05 -0.01 0.00 0.00 -0.11 0.15 -0.02 24 1 -0.10 -0.02 0.04 0.00 0.00 0.01 -0.04 0.04 -0.09 25 1 0.07 -0.04 0.07 0.00 0.00 0.01 -0.21 0.19 -0.10 26 1 0.00 -0.11 -0.04 0.00 -0.01 0.00 0.29 -0.03 0.01 27 1 0.00 0.09 0.11 0.00 0.00 0.01 0.12 -0.24 0.10 28 1 -0.06 0.01 0.09 0.00 0.00 0.01 0.02 0.40 0.15 29 1 -0.04 -0.05 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.02 30 1 0.12 0.03 -0.07 -0.01 0.00 0.00 -0.02 -0.01 0.03 31 1 0.07 -0.05 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 32 1 -0.03 -0.10 -0.05 0.00 0.01 0.01 0.01 0.02 -0.02 33 1 0.04 -0.10 -0.06 -0.01 0.01 0.00 0.01 0.02 0.05 34 1 0.03 0.04 0.13 -0.01 0.00 -0.01 0.03 0.00 -0.02 35 8 0.00 -0.02 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 37 6 0.00 0.00 0.00 0.02 0.00 0.02 0.03 -0.01 0.03 38 6 -0.09 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 39 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.00 -0.03 -0.01 0.09 0.02 -0.02 0.20 0.06 -0.06 41 6 0.01 0.00 0.00 -0.06 -0.01 0.02 -0.11 -0.01 0.04 42 6 0.00 0.00 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 43 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.04 0.00 0.01 45 1 -0.02 0.00 -0.01 0.50 0.01 0.19 -0.06 0.00 -0.02 46 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.02 0.01 -0.03 47 1 -0.02 0.00 0.02 0.44 0.09 -0.35 0.09 0.03 -0.10 48 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 0.00 -0.35 -0.08 0.29 0.16 0.03 -0.08 50 1 0.00 0.00 0.00 -0.35 0.00 -0.15 0.19 0.01 0.03 51 1 0.00 0.00 0.00 -0.02 0.01 -0.05 -0.01 0.01 -0.04 52 1 -0.01 0.00 0.01 0.04 0.02 -0.02 0.03 0.04 -0.02 53 1 -0.01 0.02 0.02 0.00 0.03 -0.05 0.02 0.04 -0.02 91 92 93 A A A Frequencies -- 1243.0691 1251.1241 1252.3006 Red. masses -- 2.4495 1.9732 2.8795 Frc consts -- 2.2301 1.8198 2.6607 IR Inten -- 12.9219 186.2424 182.0193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.05 -0.01 -0.01 0.01 0.00 0.00 2 8 -0.01 0.00 -0.01 -0.03 0.05 -0.06 0.00 0.01 -0.01 3 6 0.00 -0.02 -0.04 -0.04 -0.08 0.14 0.00 -0.01 0.04 4 8 -0.02 0.01 0.01 0.00 0.00 -0.04 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.02 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.01 -0.02 11 6 -0.03 0.00 -0.01 0.00 0.03 -0.03 0.01 0.00 -0.01 12 6 -0.05 0.01 -0.02 -0.02 0.04 -0.05 0.01 0.00 -0.01 13 6 0.12 -0.02 0.05 0.05 -0.10 0.13 -0.02 -0.01 0.02 14 6 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.28 0.11 -0.19 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.02 0.03 16 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.11 -0.05 0.07 17 1 -0.02 -0.06 0.00 0.28 0.50 -0.02 0.06 0.12 0.00 18 1 0.02 0.04 0.00 -0.34 -0.49 -0.10 -0.08 -0.12 -0.02 19 1 -0.02 -0.02 0.01 0.05 -0.05 0.08 0.11 -0.05 0.09 20 1 -0.01 0.01 0.00 0.08 -0.07 0.03 -0.02 -0.12 -0.02 21 1 0.02 0.01 -0.02 -0.07 -0.02 0.02 -0.03 0.00 -0.03 22 1 -0.02 0.00 0.01 0.08 0.05 -0.05 -0.03 -0.03 0.04 23 1 -0.05 0.07 -0.01 -0.16 0.05 -0.05 -0.02 0.00 -0.01 24 1 -0.02 0.02 -0.04 -0.13 -0.01 0.01 -0.01 -0.01 0.02 25 1 -0.10 0.09 -0.04 0.00 0.03 0.03 0.02 -0.02 0.02 26 1 0.13 -0.01 0.00 0.07 -0.10 -0.05 -0.02 -0.03 -0.01 27 1 0.06 -0.11 0.05 0.04 0.02 0.18 0.00 0.03 0.02 28 1 0.00 0.17 0.08 -0.07 0.13 0.19 -0.02 -0.03 0.02 29 1 0.00 0.00 0.01 0.02 0.01 -0.03 -0.15 -0.12 0.26 30 1 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.12 -0.03 0.23 31 1 -0.01 0.00 0.00 0.02 0.02 -0.02 -0.12 -0.14 0.11 32 1 0.00 0.01 -0.01 -0.01 -0.03 0.03 0.06 0.18 -0.30 33 1 0.00 0.01 0.02 -0.02 -0.03 -0.06 0.17 0.16 0.46 34 1 0.01 0.00 -0.01 -0.04 0.00 0.03 0.33 0.01 -0.13 35 8 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 36 6 -0.03 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 37 6 -0.06 0.02 -0.10 0.01 0.00 0.01 0.00 0.00 0.01 38 6 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 -0.01 0.00 39 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 40 1 -0.43 -0.07 0.11 0.03 0.00 -0.01 0.00 -0.01 0.01 41 6 0.23 0.03 -0.10 -0.02 0.00 0.01 0.00 0.00 0.00 42 6 0.09 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 43 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.09 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.15 0.01 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 46 6 -0.04 -0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 47 1 -0.23 -0.06 0.23 0.02 0.01 -0.02 0.01 0.00 -0.01 48 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.35 -0.06 0.17 0.03 0.01 -0.01 0.00 0.00 0.00 50 1 -0.41 -0.02 -0.07 0.04 0.00 0.01 0.00 0.00 0.00 51 1 0.01 -0.02 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 52 1 -0.21 -0.10 0.14 0.00 0.00 -0.01 0.01 -0.01 -0.01 53 1 -0.03 -0.07 0.07 0.00 0.02 0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1278.7059 1285.6256 1307.9438 Red. masses -- 2.7223 2.3110 1.6078 Frc consts -- 2.6226 2.2505 1.6206 IR Inten -- 176.2048 92.7909 17.0402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 2 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 -0.02 -0.01 3 6 0.03 0.00 -0.02 0.17 0.00 0.00 -0.01 -0.02 -0.01 4 8 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 -0.02 -0.01 5 6 -0.03 0.01 -0.03 0.02 0.01 0.00 -0.04 0.01 -0.02 6 8 -0.02 -0.03 -0.03 0.00 0.01 0.00 0.02 -0.02 0.00 7 6 0.02 0.01 0.04 0.07 -0.01 0.03 -0.06 0.02 -0.02 8 8 -0.03 -0.03 -0.05 0.00 -0.01 -0.02 0.01 0.01 0.02 9 6 -0.01 -0.01 -0.02 -0.06 0.01 0.02 0.05 -0.04 -0.01 10 8 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.04 0.02 11 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 0.00 -0.05 -0.03 12 6 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 13 6 0.00 0.04 0.01 0.01 0.18 0.08 0.00 0.15 0.09 14 6 0.12 0.16 0.29 -0.02 -0.03 -0.04 -0.02 0.01 -0.02 15 6 -0.04 -0.06 -0.10 0.01 0.01 0.01 0.01 0.00 0.01 16 6 -0.02 -0.03 -0.04 0.01 0.01 0.00 0.01 -0.01 0.00 17 1 0.02 0.01 -0.01 0.14 0.15 -0.06 0.00 -0.04 -0.03 18 1 -0.05 -0.06 0.03 -0.27 -0.34 0.11 0.05 0.07 -0.01 19 1 0.12 -0.17 0.22 -0.04 0.06 -0.08 0.36 0.03 0.06 20 1 -0.17 0.07 -0.03 -0.03 0.34 0.02 0.15 -0.42 0.02 21 1 0.05 0.02 0.00 0.28 0.12 -0.26 -0.31 -0.15 0.33 22 1 0.02 0.02 -0.05 -0.22 -0.13 0.18 0.29 0.19 -0.25 23 1 0.02 0.04 0.00 0.05 0.18 0.01 0.04 0.17 0.01 24 1 0.05 -0.02 0.02 0.22 -0.09 0.09 0.15 -0.08 0.08 25 1 -0.02 0.02 0.02 -0.08 0.10 0.11 -0.06 0.09 0.13 26 1 0.01 -0.03 0.00 0.05 -0.16 -0.02 0.04 -0.18 -0.03 27 1 0.01 -0.04 -0.03 0.07 -0.18 -0.09 0.08 -0.15 -0.07 28 1 0.00 -0.03 -0.03 0.00 -0.12 -0.11 -0.02 -0.13 -0.09 29 1 -0.02 0.23 0.22 0.00 -0.03 -0.04 0.01 0.00 -0.01 30 1 0.15 -0.03 0.26 -0.02 0.01 -0.04 -0.03 -0.01 -0.02 31 1 0.27 0.19 -0.26 -0.03 -0.03 0.04 -0.03 0.02 0.01 32 1 0.02 -0.11 -0.32 -0.01 0.01 0.06 0.01 0.03 0.03 33 1 -0.10 -0.16 -0.22 0.02 0.02 0.03 -0.01 0.04 0.02 34 1 -0.03 -0.04 -0.35 -0.01 0.01 0.07 -0.01 -0.01 0.00 35 8 0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 0.01 0.01 36 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 6 -0.01 -0.02 -0.01 -0.11 -0.01 0.09 0.00 0.01 -0.02 39 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 40 1 -0.01 0.01 0.01 0.03 0.01 -0.03 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 -0.01 0.00 0.00 -0.02 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.00 97 98 99 A A A Frequencies -- 1320.7223 1324.7057 1335.0806 Red. masses -- 1.7114 1.6892 2.0489 Frc consts -- 1.7589 1.7465 2.1517 IR Inten -- 14.5084 22.5346 37.4578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 2 8 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 0.03 3 6 0.01 0.03 -0.03 0.06 0.02 -0.02 0.17 0.01 -0.04 4 8 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.02 5 6 -0.10 0.10 -0.11 -0.04 0.00 -0.01 -0.01 -0.04 0.02 6 8 0.03 -0.04 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 7 6 0.04 -0.03 0.08 -0.01 0.01 0.01 -0.04 0.04 -0.03 8 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.04 0.00 0.01 0.00 -0.01 0.00 0.03 -0.03 0.00 10 8 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.02 0.02 11 6 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 0.03 0.03 12 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 13 6 0.01 -0.03 -0.03 0.00 -0.04 -0.04 0.03 -0.08 -0.09 14 6 -0.06 0.02 -0.05 -0.01 0.02 -0.01 0.00 0.02 0.00 15 6 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 -0.06 -0.05 0.03 -0.03 -0.02 0.01 -0.06 -0.06 0.02 18 1 -0.03 -0.04 0.02 -0.10 -0.13 0.06 -0.29 -0.39 0.19 19 1 0.52 -0.29 0.55 0.28 0.02 0.05 0.32 0.27 -0.27 20 1 0.22 0.24 0.17 0.07 -0.02 0.04 0.04 -0.33 -0.04 21 1 0.07 0.04 -0.04 0.01 -0.01 0.04 -0.05 -0.06 0.13 22 1 0.02 -0.05 0.02 0.04 0.02 -0.03 0.10 0.10 -0.12 23 1 -0.01 -0.04 0.00 -0.01 -0.06 0.00 -0.02 -0.11 0.00 24 1 -0.03 0.02 -0.03 -0.03 0.03 -0.03 -0.04 0.07 -0.08 25 1 0.01 -0.02 -0.04 0.02 -0.04 -0.06 0.03 -0.07 -0.13 26 1 0.00 0.05 0.01 -0.02 0.08 0.01 0.00 0.17 0.04 27 1 -0.02 0.03 0.01 -0.04 0.06 0.01 -0.07 0.10 0.03 28 1 0.01 0.04 0.01 0.02 0.06 0.02 0.05 0.14 0.04 29 1 0.03 -0.01 -0.07 0.01 0.01 -0.01 0.00 0.02 0.02 30 1 -0.07 -0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.02 31 1 -0.05 0.03 0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 32 1 0.01 0.07 0.09 0.01 0.03 0.01 0.01 0.01 0.00 33 1 -0.02 0.08 0.04 -0.01 0.03 0.01 -0.01 0.02 0.00 34 1 -0.03 -0.01 0.04 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 35 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 36 6 -0.01 0.01 -0.03 0.02 -0.02 0.11 -0.01 0.00 -0.03 37 6 0.01 0.00 0.03 -0.05 0.02 -0.11 0.03 -0.01 0.03 38 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.09 0.02 0.05 39 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 40 1 -0.15 -0.04 0.13 0.45 0.14 -0.43 -0.09 -0.05 0.10 41 6 -0.01 0.00 -0.02 0.04 -0.02 0.10 -0.03 0.01 -0.07 42 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 0.01 43 6 -0.01 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.01 0.03 44 6 -0.01 0.00 0.01 0.03 0.01 -0.05 -0.03 -0.01 0.04 45 1 0.02 0.00 0.01 -0.18 0.00 -0.09 0.10 0.00 0.05 46 6 0.01 0.00 0.01 -0.05 0.00 -0.02 0.05 0.00 0.02 47 1 -0.02 0.00 0.03 0.09 0.03 -0.10 -0.05 -0.01 0.05 48 6 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 -0.03 49 1 0.04 0.01 -0.03 -0.19 -0.04 0.12 0.13 0.02 -0.08 50 1 -0.03 0.00 -0.01 0.16 0.00 0.06 -0.09 0.00 -0.04 51 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.01 52 1 0.10 0.03 -0.09 -0.36 -0.08 0.31 0.10 0.02 -0.08 53 1 0.00 0.01 -0.01 0.02 -0.07 0.04 -0.01 0.01 0.01 100 101 102 A A A Frequencies -- 1349.9122 1353.0938 1368.7012 Red. masses -- 2.9405 1.4468 1.3773 Frc consts -- 3.1571 1.5607 1.5202 IR Inten -- 23.2519 31.9265 16.7326 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 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.04 0.00 -0.02 -0.03 0.00 0.02 -0.01 0.00 0.00 4 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.05 -0.06 0.04 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 -0.06 0.12 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 10 8 -0.01 0.01 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.02 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.04 0.00 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 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.03 -0.03 0.01 0.09 0.08 -0.03 0.01 0.01 0.00 18 1 -0.08 -0.11 0.05 0.10 0.14 -0.07 0.02 0.03 -0.01 19 1 0.00 0.04 -0.06 0.41 0.17 -0.12 0.04 0.00 0.02 20 1 0.00 -0.11 -0.02 0.18 -0.28 0.04 0.02 0.02 0.01 21 1 -0.02 -0.02 0.03 0.43 0.14 -0.23 0.01 0.00 0.00 22 1 0.03 0.03 -0.04 -0.41 -0.20 0.31 -0.01 -0.01 0.01 23 1 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 24 1 0.00 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.01 25 1 0.00 -0.02 -0.04 0.00 0.02 0.02 0.00 0.00 0.01 26 1 0.02 0.04 0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.00 27 1 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 28 1 0.00 0.02 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.02 0.02 -0.01 0.00 0.00 -0.01 33 1 0.00 0.01 0.00 -0.04 0.02 -0.02 0.00 0.00 0.00 34 1 -0.01 0.00 0.01 -0.03 -0.01 -0.05 0.00 0.00 -0.01 35 8 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 36 6 0.02 0.02 -0.09 0.00 0.00 -0.01 -0.01 -0.01 0.04 37 6 -0.04 -0.02 0.06 0.00 0.00 0.01 0.02 0.01 -0.02 38 6 -0.03 0.00 0.02 0.01 0.04 -0.06 0.01 0.00 -0.01 39 8 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 40 1 -0.57 -0.13 0.39 -0.04 -0.03 0.03 0.24 0.05 -0.16 41 6 0.08 -0.02 0.17 0.00 0.00 0.01 -0.04 0.01 -0.06 42 6 -0.13 0.00 -0.04 0.00 0.00 0.00 -0.10 0.00 -0.02 43 6 0.13 0.03 -0.10 0.00 0.00 0.00 0.07 0.01 -0.04 44 6 0.11 0.03 -0.11 0.00 0.00 0.00 0.02 0.00 0.01 45 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.52 0.01 0.22 46 6 -0.15 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 47 1 -0.08 -0.01 0.07 0.01 0.01 -0.01 -0.39 -0.09 0.33 48 6 0.02 -0.02 0.15 0.00 0.00 0.00 0.02 -0.01 0.09 49 1 -0.23 -0.04 0.15 -0.01 0.00 0.01 0.27 0.05 -0.18 50 1 0.12 0.00 0.05 0.01 0.00 0.00 -0.24 0.00 -0.09 51 1 -0.04 0.04 -0.22 0.00 0.00 0.00 -0.05 0.05 -0.31 52 1 0.22 0.06 -0.20 0.03 0.01 -0.02 -0.07 -0.02 0.08 53 1 0.02 0.05 -0.17 0.00 0.01 -0.01 -0.02 -0.01 0.03 103 104 105 A A A Frequencies -- 1387.5046 1393.4716 1403.8439 Red. masses -- 1.3826 1.6746 1.4696 Frc consts -- 1.5682 1.9158 1.7064 IR Inten -- 11.7230 5.8579 58.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.04 -0.09 -0.09 0.06 -0.01 -0.01 0.01 2 8 0.01 0.00 -0.02 0.01 0.00 -0.04 0.00 0.00 0.00 3 6 0.03 0.03 -0.01 0.11 0.07 -0.02 0.03 0.01 0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.08 -0.03 0.06 0.04 0.03 -0.05 0.04 0.01 -0.01 6 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 7 6 0.01 -0.08 -0.02 0.02 0.04 0.02 -0.06 0.00 -0.01 8 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 10 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.01 0.00 13 6 -0.01 -0.02 0.02 -0.01 -0.03 0.02 0.00 0.00 0.00 14 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.07 15 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.06 -0.02 0.08 16 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.04 0.12 17 1 0.24 0.25 -0.06 0.40 0.41 -0.10 0.05 0.05 -0.02 18 1 0.17 0.26 -0.09 0.22 0.36 -0.11 0.02 0.03 0.00 19 1 0.33 0.35 -0.28 -0.18 -0.22 0.19 -0.13 -0.08 0.05 20 1 0.03 0.58 0.05 -0.15 -0.40 -0.09 0.29 0.05 0.12 21 1 -0.18 -0.06 0.11 0.01 0.00 0.05 0.02 0.00 0.02 22 1 0.11 0.03 -0.06 0.03 0.02 -0.05 0.03 -0.01 0.01 23 1 -0.03 -0.01 -0.01 -0.06 -0.03 -0.01 -0.02 0.00 0.00 24 1 -0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.00 -0.01 25 1 0.00 0.01 0.00 0.00 0.02 -0.03 -0.01 0.01 -0.01 26 1 -0.01 0.05 0.00 -0.01 0.15 0.00 0.00 0.04 0.00 27 1 -0.01 0.03 0.06 -0.06 0.10 0.12 -0.02 0.03 0.03 28 1 -0.01 0.02 0.05 0.00 0.09 0.12 0.01 0.03 0.02 29 1 0.00 0.03 -0.03 -0.01 -0.04 0.07 0.07 0.11 -0.31 30 1 0.04 0.00 0.00 -0.06 0.00 0.03 0.19 -0.02 -0.26 31 1 0.05 0.00 -0.01 -0.07 -0.02 0.02 0.25 0.14 -0.08 32 1 0.00 0.03 -0.01 -0.02 0.00 0.06 0.10 -0.16 -0.36 33 1 0.01 0.01 0.02 0.02 0.03 0.03 -0.18 -0.26 -0.26 34 1 0.03 0.00 0.01 -0.02 0.00 0.06 -0.03 0.04 -0.42 35 8 0.00 -0.01 -0.01 0.01 0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.03 0.03 0.01 -0.08 -0.04 -0.01 -0.03 -0.02 -0.01 39 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 -0.05 -0.04 0.04 0.00 0.01 0.00 -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 -0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 52 1 0.02 0.00 -0.02 -0.03 0.00 0.01 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 106 107 108 A A A Frequencies -- 1414.3710 1416.8968 1424.0936 Red. masses -- 1.2923 1.3937 1.3784 Frc consts -- 1.5232 1.6486 1.6471 IR Inten -- 64.4504 56.0604 56.9909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.02 2 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.02 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 5 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 6 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.02 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 0.01 0.00 -0.01 0.01 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.12 0.07 -0.06 0.04 0.00 0.04 12 6 0.00 0.00 0.00 -0.02 0.06 0.02 -0.02 0.13 0.06 13 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.01 -0.06 -0.02 14 6 0.03 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 6 -0.08 -0.05 0.07 -0.01 0.00 0.01 0.00 0.00 0.01 16 6 -0.03 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.03 0.08 0.01 0.07 0.07 -0.01 18 1 0.01 0.01 -0.01 0.04 0.05 0.01 0.03 0.06 -0.02 19 1 -0.06 -0.04 0.02 0.01 -0.01 0.01 0.04 0.00 0.01 20 1 0.02 -0.08 0.00 -0.05 -0.03 -0.02 -0.12 -0.08 -0.05 21 1 0.05 0.01 -0.02 -0.04 -0.01 0.03 -0.06 -0.02 0.03 22 1 0.01 0.00 -0.01 -0.05 -0.01 0.02 -0.07 0.00 0.02 23 1 -0.02 0.01 0.00 0.52 -0.18 0.00 -0.31 -0.06 -0.03 24 1 -0.02 0.00 -0.01 0.37 -0.03 0.29 -0.13 0.03 -0.09 25 1 -0.01 0.02 -0.01 0.27 -0.40 0.31 -0.08 0.10 -0.29 26 1 0.00 0.01 0.00 0.06 -0.17 0.01 -0.05 -0.51 -0.01 27 1 -0.01 0.01 0.00 0.12 -0.14 -0.04 0.23 -0.32 -0.33 28 1 0.00 0.01 0.01 -0.06 -0.12 -0.09 -0.10 -0.30 -0.23 29 1 0.13 0.34 -0.30 0.01 0.03 -0.03 0.01 0.02 -0.02 30 1 0.42 -0.03 -0.24 0.03 0.00 -0.03 0.02 0.00 -0.04 31 1 0.29 0.20 -0.13 0.02 0.02 -0.01 0.01 0.03 -0.01 32 1 -0.05 0.23 0.26 0.00 0.00 -0.01 0.01 -0.02 -0.03 33 1 0.14 0.18 0.22 -0.01 0.00 0.00 -0.02 -0.01 -0.02 34 1 0.15 -0.02 0.33 0.00 0.00 -0.01 -0.02 0.00 -0.04 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 6 0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.04 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 40 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.02 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 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 0.01 0.00 0.00 0.04 0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.05 109 110 111 A A A Frequencies -- 1424.9982 1427.8554 1431.8159 Red. masses -- 2.0648 1.5657 2.4789 Frc consts -- 2.4704 1.8807 2.9943 IR Inten -- 60.0574 12.4881 58.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.03 0.02 0.04 0.03 0.02 -0.01 -0.08 0.04 -0.05 4 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.06 0.07 0.01 -0.02 0.01 0.00 -0.03 6 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 7 6 0.04 0.00 -0.04 -0.16 -0.01 -0.05 0.01 0.04 -0.03 8 8 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 0.01 9 6 -0.14 -0.02 0.05 0.03 -0.01 0.03 -0.12 -0.02 0.04 10 8 0.02 -0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 0.03 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 12 6 -0.01 0.04 0.02 -0.01 0.03 0.01 0.00 -0.01 -0.01 13 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.03 0.01 0.06 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 0.02 -0.04 0.01 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 -0.02 -0.05 0.01 0.01 0.02 17 1 0.02 -0.03 -0.04 0.03 0.04 0.00 -0.05 0.05 0.07 18 1 -0.04 -0.05 0.00 0.02 0.03 0.00 0.12 0.14 -0.04 19 1 -0.05 0.06 -0.07 -0.23 -0.11 0.04 0.11 0.04 -0.06 20 1 0.01 0.05 -0.05 0.73 0.23 0.30 0.14 -0.21 -0.01 21 1 0.43 0.18 -0.19 0.08 0.01 0.04 0.48 0.19 -0.20 22 1 0.67 0.12 -0.34 0.09 -0.05 0.05 0.56 0.09 -0.28 23 1 -0.01 0.00 0.00 -0.02 -0.03 -0.01 0.07 0.00 0.00 24 1 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.03 25 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.08 26 1 -0.01 -0.14 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 27 1 0.06 -0.09 -0.09 0.05 -0.07 -0.06 -0.01 0.02 0.03 28 1 -0.03 -0.08 -0.07 -0.02 -0.06 -0.05 0.00 0.01 0.03 29 1 0.00 -0.01 -0.03 -0.06 -0.11 0.10 -0.01 -0.02 0.03 30 1 0.01 0.00 0.00 -0.11 0.01 0.18 -0.04 0.00 0.01 31 1 0.03 -0.02 0.00 -0.05 -0.14 0.04 -0.03 0.01 0.01 32 1 0.00 0.03 0.02 -0.03 0.07 0.10 0.02 -0.05 -0.07 33 1 0.02 -0.02 0.01 0.07 0.06 0.08 -0.04 -0.02 -0.04 34 1 0.05 0.01 0.01 0.06 -0.01 0.14 -0.05 0.00 -0.07 35 8 0.01 0.05 0.08 0.00 0.00 0.00 -0.01 -0.07 -0.10 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.07 -0.01 -0.20 -0.03 -0.02 0.02 0.09 0.02 0.25 39 8 0.02 -0.04 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 40 1 0.01 0.00 -0.01 0.01 0.01 -0.01 -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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 52 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 53 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 112 113 114 A A A Frequencies -- 1460.2711 1470.5176 1472.6565 Red. masses -- 1.3475 1.0499 1.0458 Frc consts -- 1.6930 1.3376 1.3363 IR Inten -- 44.6230 1.6983 0.7291 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 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 12 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 23 1 0.02 0.04 0.01 -0.01 0.00 0.00 -0.18 0.21 0.03 24 1 0.01 0.02 -0.03 0.01 0.00 0.00 0.35 0.19 -0.27 25 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.14 -0.30 -0.23 26 1 -0.24 -0.08 -0.03 0.02 0.01 0.00 -0.16 0.28 -0.02 27 1 0.00 -0.04 -0.21 0.01 0.00 0.02 0.25 -0.26 0.22 28 1 -0.02 0.04 0.11 0.00 -0.01 -0.01 -0.30 -0.26 0.31 29 1 0.00 0.00 0.00 -0.06 -0.12 0.25 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 -0.22 -0.03 -0.41 0.00 0.00 0.01 31 1 0.00 0.01 0.00 -0.17 0.42 -0.11 0.01 -0.01 0.00 32 1 0.00 0.03 0.01 -0.03 0.24 0.18 0.00 0.00 -0.01 33 1 0.00 -0.01 -0.01 0.15 -0.36 -0.07 -0.01 0.01 0.00 34 1 0.03 0.00 0.00 0.45 0.06 -0.15 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.12 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.28 -0.08 0.19 0.00 0.00 0.00 0.01 0.01 -0.01 41 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.08 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 50 1 0.20 0.00 0.07 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 0.03 -0.02 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 52 1 -0.43 -0.11 0.16 0.01 0.00 0.00 0.01 0.00 0.00 53 1 -0.02 -0.14 0.61 0.00 0.00 -0.02 0.00 0.00 -0.01 115 116 117 A A A Frequencies -- 1477.1049 1478.9808 1485.6076 Red. masses -- 1.0542 1.1037 1.0878 Frc consts -- 1.3552 1.4224 1.4145 IR Inten -- 5.9684 16.0099 8.7533 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 0.00 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 0.00 0.00 0.00 -0.02 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 0.01 0.00 0.01 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 0.00 -0.01 -0.03 0.03 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.01 14 6 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.01 -0.05 0.04 0.03 0.01 -0.02 -0.01 18 1 0.00 0.00 0.01 0.02 0.00 0.06 -0.02 -0.01 -0.01 19 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.06 -0.04 -0.03 0.00 0.00 0.00 -0.06 -0.02 -0.03 21 1 -0.01 -0.01 -0.03 0.03 0.02 0.06 0.18 0.17 0.64 22 1 -0.03 0.03 -0.01 0.04 -0.06 0.02 0.26 -0.58 0.27 23 1 -0.02 -0.03 -0.01 -0.18 -0.27 -0.06 -0.01 0.02 0.00 24 1 0.00 -0.01 0.02 0.10 -0.07 0.19 0.03 0.01 -0.02 25 1 0.00 0.00 -0.02 -0.02 -0.01 -0.26 0.01 -0.03 -0.01 26 1 0.07 0.01 0.01 0.55 0.10 0.07 -0.04 -0.05 -0.01 27 1 0.01 0.00 0.05 0.06 0.00 0.45 -0.05 0.04 -0.08 28 1 0.00 -0.02 -0.04 0.02 -0.21 -0.33 0.04 0.07 0.00 29 1 -0.02 -0.26 -0.28 0.01 0.04 0.03 0.01 0.03 0.00 30 1 -0.17 0.02 0.15 0.04 0.00 0.00 0.03 0.00 0.03 31 1 0.31 -0.20 0.00 -0.04 0.00 0.01 -0.01 -0.03 0.01 32 1 0.17 0.50 -0.19 -0.02 -0.05 0.02 0.01 0.04 -0.01 33 1 -0.30 0.01 -0.25 0.03 0.00 0.03 -0.02 -0.02 -0.03 34 1 0.37 0.02 0.16 -0.04 0.00 -0.02 0.05 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.06 0.00 0.04 -0.01 0.00 -0.01 46 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 50 1 0.01 0.00 0.00 0.10 0.00 0.04 -0.01 0.00 -0.01 51 1 0.00 0.00 0.01 0.02 -0.01 0.09 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 -0.08 -0.02 0.03 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 -0.02 0.14 0.00 0.00 -0.01 118 119 120 A A A Frequencies -- 1490.1760 1494.7852 1496.9695 Red. masses -- 1.0819 1.7478 1.1164 Frc consts -- 1.4155 2.3009 1.4740 IR Inten -- 7.8638 6.1616 14.0700 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 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 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 0.01 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 0.01 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.02 12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 13 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.01 0.06 14 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.06 0.05 0.04 0.04 -0.03 -0.03 18 1 0.00 0.00 0.00 0.03 0.01 0.07 0.00 0.02 -0.07 19 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 20 1 0.03 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 21 1 -0.02 -0.01 -0.05 0.00 -0.01 -0.04 -0.01 -0.01 -0.08 22 1 -0.03 0.04 -0.02 0.00 0.04 -0.02 -0.02 0.07 -0.04 23 1 0.02 0.02 0.00 -0.17 -0.26 -0.06 -0.26 0.00 -0.02 24 1 -0.03 0.00 -0.01 0.19 -0.05 0.19 0.44 0.11 -0.07 25 1 -0.01 0.02 0.03 0.01 -0.07 -0.27 0.14 -0.32 -0.34 26 1 -0.01 0.01 0.00 -0.03 -0.04 -0.01 -0.01 -0.22 -0.02 27 1 0.01 -0.01 0.01 -0.06 0.05 -0.07 -0.25 0.25 -0.24 28 1 -0.01 -0.01 0.01 0.05 0.07 -0.01 0.24 0.30 -0.12 29 1 0.10 0.46 0.13 0.00 0.01 -0.01 0.00 0.00 -0.02 30 1 0.43 0.02 0.32 0.01 0.00 0.02 0.01 0.00 0.03 31 1 -0.29 -0.28 0.16 0.00 -0.02 0.01 0.01 -0.03 0.01 32 1 0.02 0.20 0.08 -0.01 0.00 0.02 -0.01 -0.01 0.03 33 1 0.03 -0.27 -0.12 0.02 -0.03 0.00 0.03 -0.04 0.01 34 1 0.33 0.05 -0.13 0.02 0.00 -0.02 0.02 0.00 -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 0.03 0.01 -0.05 0.00 0.00 0.01 37 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.16 -0.03 0.09 0.04 0.01 -0.02 41 6 0.00 0.00 0.00 0.01 -0.02 0.12 0.00 0.01 -0.03 42 6 0.00 0.00 0.00 0.07 0.01 -0.04 -0.01 0.00 0.01 43 6 0.00 0.00 0.00 -0.07 0.00 -0.04 0.02 0.00 0.01 44 6 0.00 0.00 0.00 -0.10 -0.01 0.00 0.02 0.00 0.00 45 1 0.00 0.00 0.00 -0.12 0.01 -0.13 0.02 0.00 0.03 46 6 0.00 0.00 0.00 0.12 0.01 -0.01 -0.03 0.00 0.01 47 1 0.00 0.00 0.00 0.03 0.03 -0.14 -0.02 -0.01 0.04 48 6 0.00 0.00 0.00 0.00 -0.02 0.10 0.00 0.00 -0.02 49 1 0.00 0.00 0.00 0.14 0.05 -0.21 -0.04 -0.01 0.05 50 1 0.00 0.00 0.00 -0.30 0.01 -0.19 0.06 0.00 0.04 51 1 0.00 0.00 0.00 -0.09 0.07 -0.45 0.02 -0.02 0.11 52 1 0.01 0.00 -0.01 -0.26 -0.06 0.09 0.08 0.02 -0.03 53 1 0.00 0.00 -0.02 0.03 -0.07 0.26 0.00 0.03 -0.09 121 122 123 A A A Frequencies -- 1498.0040 1500.7888 1521.7932 Red. masses -- 1.0551 1.1193 1.0837 Frc consts -- 1.3949 1.4853 1.4786 IR Inten -- 11.0342 10.0637 13.9589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.01 -0.04 -0.07 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 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 -0.03 0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.01 14 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.01 0.13 -0.11 -0.09 -0.37 0.47 0.30 18 1 0.00 0.00 0.01 -0.06 0.00 -0.18 0.23 0.06 0.62 19 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.04 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 21 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 22 1 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 23 1 0.02 -0.02 0.00 0.09 0.49 0.09 0.00 0.20 0.03 24 1 -0.04 -0.02 0.03 -0.03 0.19 -0.43 -0.01 0.08 -0.19 25 1 -0.02 0.03 0.02 0.10 -0.12 0.23 0.03 -0.04 0.06 26 1 -0.02 0.02 0.00 0.35 -0.12 0.05 0.04 -0.06 0.00 27 1 0.02 -0.03 0.01 -0.06 0.11 0.13 -0.03 0.04 -0.01 28 1 -0.03 -0.02 0.03 0.13 -0.03 -0.33 0.04 0.02 -0.06 29 1 0.01 -0.20 -0.34 0.00 -0.01 -0.02 0.00 0.00 0.00 30 1 -0.12 0.02 0.21 -0.01 0.00 0.01 0.00 0.00 0.00 31 1 0.34 -0.24 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 32 1 -0.17 -0.18 0.37 -0.01 -0.01 0.02 0.00 0.00 0.00 33 1 0.39 -0.34 0.15 0.02 -0.02 0.01 0.00 0.00 0.00 34 1 0.09 0.03 -0.31 0.00 0.00 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.07 -0.02 0.04 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.02 0.01 -0.04 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.04 0.01 -0.05 -0.01 0.00 0.01 50 1 0.01 0.00 0.00 -0.05 0.00 -0.04 0.00 0.00 0.00 51 1 0.00 0.00 0.01 -0.02 0.02 -0.10 0.00 0.00 0.01 52 1 0.00 0.00 0.00 -0.10 -0.02 0.04 0.00 0.00 0.00 53 1 0.00 0.00 -0.01 0.00 -0.02 0.12 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 1540.4585 1628.9336 1656.8904 Red. masses -- 2.2469 3.4837 5.0901 Frc consts -- 3.1415 5.4462 8.2332 IR Inten -- 5.0062 208.0676 61.2397 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 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 18 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 19 1 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 27 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 28 1 -0.01 -0.03 -0.02 0.01 0.03 0.02 0.01 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 -0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 34 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 36 6 0.02 0.01 -0.04 -0.14 -0.06 0.20 -0.08 -0.04 0.12 37 6 0.02 0.00 0.04 0.21 0.05 -0.20 0.13 0.04 -0.17 38 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 39 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 40 1 0.11 0.01 -0.01 -0.33 -0.05 0.12 -0.38 -0.06 0.14 41 6 -0.15 -0.01 -0.01 -0.09 0.00 -0.05 0.00 -0.05 0.29 42 6 0.06 -0.01 0.09 0.06 -0.01 0.06 -0.10 0.02 -0.14 43 6 0.07 0.02 -0.10 -0.07 -0.02 0.07 0.05 0.04 -0.18 44 6 0.11 0.03 -0.11 0.04 0.02 -0.11 -0.01 -0.03 0.16 45 1 -0.40 -0.02 -0.06 -0.25 -0.02 -0.06 0.19 0.02 -0.05 46 6 0.10 -0.01 0.10 0.03 0.01 -0.07 0.10 -0.02 0.16 47 1 -0.40 -0.07 0.26 0.10 0.02 -0.07 -0.25 -0.02 0.05 48 6 -0.10 -0.01 -0.01 0.00 -0.03 0.16 -0.06 0.05 -0.28 49 1 -0.40 -0.08 0.28 -0.14 -0.01 0.01 0.19 0.01 0.02 50 1 -0.39 -0.02 -0.08 0.00 0.02 -0.09 -0.22 -0.03 0.06 51 1 -0.11 -0.03 0.11 -0.07 0.04 -0.24 0.04 -0.06 0.36 52 1 -0.12 -0.01 0.02 0.52 0.09 -0.09 0.26 0.03 -0.02 53 1 0.03 -0.03 0.16 -0.18 0.12 -0.36 -0.11 0.06 -0.20 127 128 129 A A A Frequencies -- 1673.3668 3030.1038 3056.5153 Red. masses -- 5.7124 1.0831 1.0356 Frc consts -- 9.4243 5.8591 5.7005 IR Inten -- 49.5682 45.3000 17.2619 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 0.03 0.01 -0.08 0.00 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 0.00 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 0.00 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 -0.03 -0.02 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.33 -0.08 0.92 0.03 0.01 -0.06 21 1 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.03 -0.08 -0.11 0.01 0.02 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.04 -0.01 0.01 0.46 -0.14 0.11 30 1 0.00 0.00 0.00 0.00 0.04 0.00 -0.03 0.52 -0.01 31 1 0.00 0.00 0.00 -0.02 -0.03 -0.06 -0.13 -0.18 -0.44 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.07 -0.08 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.10 -0.14 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.31 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.21 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.31 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.28 0.04 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.27 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.35 0.01 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.29 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.24 -0.07 0.30 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.14 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.18 0.06 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.26 -0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.16 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3061.4422 3063.3112 3070.3854 Red. masses -- 1.0360 1.0361 1.0362 Frc consts -- 5.7210 5.7283 5.7553 IR Inten -- 32.2980 14.2026 17.8368 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 -0.04 0.02 -0.02 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.02 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.01 0.02 18 1 0.00 0.00 0.00 -0.06 0.05 0.02 -0.05 0.04 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 23 1 0.00 0.00 0.01 -0.09 -0.08 0.58 -0.02 -0.02 0.15 24 1 0.00 0.00 0.00 0.05 -0.43 -0.21 0.02 -0.12 -0.06 25 1 0.01 0.00 0.00 0.48 0.33 -0.09 0.12 0.09 -0.02 26 1 0.00 0.00 0.00 0.02 0.02 -0.15 -0.07 -0.06 0.56 27 1 0.00 0.00 0.00 -0.12 -0.09 0.03 0.46 0.33 -0.10 28 1 0.00 0.00 0.00 0.11 -0.06 0.06 -0.43 0.23 -0.21 29 1 0.25 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.07 -0.10 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.50 -0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.27 -0.18 0.27 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.07 0.55 0.00 0.00 -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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3074.9277 3078.5434 3137.8888 Red. masses -- 1.0653 1.0654 1.1031 Frc consts -- 5.9345 5.9490 6.3993 IR Inten -- 68.9628 52.9569 1.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.04 0.04 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 0.01 0.00 -0.01 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 -0.04 -0.01 -0.06 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 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 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 -0.04 0.04 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.01 17 1 0.00 0.00 0.00 -0.19 0.08 -0.29 0.00 0.00 0.00 18 1 0.02 -0.01 0.00 0.71 -0.57 -0.16 0.00 0.00 0.00 19 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 20 1 -0.06 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.14 -0.37 0.03 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.25 0.50 0.71 -0.01 -0.01 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 -0.01 -0.01 0.06 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 25 1 -0.01 -0.01 0.00 0.06 0.04 -0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 29 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.42 -0.12 0.10 30 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.36 0.00 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.06 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.55 0.12 -0.15 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.56 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3140.3102 3142.7183 3144.7292 Red. masses -- 1.0860 1.1032 1.1035 Frc consts -- 6.3097 6.4198 6.4295 IR Inten -- 25.1588 40.1408 13.9607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 -0.05 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 0.05 0.03 -0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 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 -0.05 -0.04 -0.07 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 -0.01 0.01 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 0.01 0.00 0.00 19 1 -0.18 0.75 0.62 0.01 -0.03 -0.02 0.00 0.00 0.00 20 1 -0.01 -0.01 0.04 -0.01 0.00 0.02 0.00 0.00 0.00 21 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.09 0.69 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 -0.36 0.08 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.20 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.12 -0.03 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.44 -0.14 0.09 0.00 0.00 0.00 30 1 0.00 0.03 0.00 -0.02 0.31 -0.02 0.00 0.01 0.00 31 1 0.01 0.02 0.04 0.19 0.29 0.72 0.00 0.00 0.00 32 1 -0.05 0.01 -0.01 0.13 -0.03 0.04 0.00 0.00 0.00 33 1 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 34 1 -0.01 0.05 0.00 0.01 -0.13 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.04 0.01 -0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3144.9752 3148.5205 3154.9485 Red. masses -- 1.1029 1.1018 1.1028 Frc consts -- 6.4271 6.4354 6.4676 IR Inten -- 54.3762 24.9927 30.8581 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 0.02 -0.09 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.06 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.01 -0.05 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.35 0.85 -0.08 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.11 0.20 0.30 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 0.22 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 25 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.14 -0.10 0.02 26 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.06 0.65 27 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.55 -0.40 0.10 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 29 1 -0.47 0.13 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 0.64 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 31 1 0.05 0.05 0.15 0.00 0.00 0.01 0.00 0.00 0.00 32 1 -0.37 0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.04 0.38 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 142 143 144 A A A Frequencies -- 3159.6558 3160.7670 3168.3399 Red. masses -- 1.1029 1.1034 1.1020 Frc consts -- 6.4872 6.4948 6.5180 IR Inten -- 14.4582 33.6470 13.0360 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 -0.06 0.03 -0.06 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 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 -0.01 -0.07 -0.04 -0.01 -0.03 -0.02 0.00 0.01 0.01 12 6 0.03 -0.01 0.03 -0.07 0.01 -0.05 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 0.05 -0.02 0.08 0.03 -0.01 0.05 0.46 -0.20 0.78 18 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.26 -0.20 -0.07 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 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 -0.05 0.24 -0.02 -0.03 0.13 0.00 0.01 -0.03 24 1 -0.10 0.68 0.33 -0.05 0.34 0.17 0.01 -0.09 -0.04 25 1 0.30 0.20 -0.06 0.15 0.10 -0.03 -0.03 -0.02 0.01 26 1 0.03 0.02 -0.20 -0.06 -0.03 0.35 0.00 0.00 -0.01 27 1 -0.10 -0.08 0.03 0.26 0.20 -0.06 0.00 0.00 0.00 28 1 -0.30 0.16 -0.15 0.60 -0.33 0.29 -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 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.00 0.02 -0.03 0.01 -0.04 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 0.01 53 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 145 146 147 A A A Frequencies -- 3169.8968 3177.7916 3181.9199 Red. masses -- 1.1037 1.0592 1.0903 Frc consts -- 6.5345 6.3019 6.5041 IR Inten -- 8.3350 32.6636 2.5433 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 0.07 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.05 0.04 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 0.01 27 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 28 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.04 -0.02 0.02 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.31 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.56 -0.36 0.58 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.05 -0.32 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 0.03 0.02 -0.05 0.00 -0.01 0.02 37 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.07 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 0.14 -0.04 0.21 0.51 -0.16 0.78 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 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 0.01 -0.05 -0.01 -0.01 0.03 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 0.00 -0.03 -0.08 0.01 -0.09 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 0.02 -0.01 0.00 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.31 -0.17 0.57 -0.11 0.06 -0.19 53 1 0.00 0.00 0.00 -0.68 -0.08 -0.03 0.13 0.01 0.00 148 149 150 A A A Frequencies -- 3191.0264 3198.5830 3207.5561 Red. masses -- 1.0885 1.0881 1.0912 Frc consts -- 6.5306 6.5588 6.6145 IR Inten -- 6.7799 0.8283 11.6242 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.07 -0.02 0.11 0.01 0.00 0.02 -0.01 0.00 -0.02 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 0.01 0.00 -0.02 0.01 0.01 -0.04 43 6 -0.05 0.01 -0.06 -0.02 0.00 -0.02 0.01 0.00 0.02 44 6 -0.01 0.00 -0.01 0.03 0.00 0.04 0.02 0.00 0.03 45 1 0.02 0.01 -0.05 -0.11 -0.06 0.29 -0.19 -0.10 0.51 46 6 -0.01 -0.01 0.03 0.01 0.00 -0.01 -0.02 -0.01 0.04 47 1 0.53 -0.08 0.65 0.23 -0.03 0.28 -0.15 0.02 -0.19 48 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.00 -0.01 49 1 0.09 -0.01 0.11 -0.38 0.05 -0.47 -0.28 0.04 -0.35 50 1 0.15 0.08 -0.39 -0.06 -0.03 0.14 0.16 0.09 -0.42 51 1 -0.23 -0.03 0.03 0.60 0.06 -0.08 -0.46 -0.05 0.07 52 1 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 0.02 53 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 151 152 153 A A A Frequencies -- 3216.3823 3223.6242 3275.5096 Red. masses -- 1.0956 1.0992 1.1185 Frc consts -- 6.6777 6.7302 7.0707 IR Inten -- 30.9758 23.1582 1.9508 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 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.05 37 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.06 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 0.01 -0.05 0.02 0.01 -0.04 0.00 0.00 0.00 43 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 44 6 -0.02 0.00 -0.02 -0.03 0.00 -0.04 0.00 0.00 0.00 45 1 -0.21 -0.11 0.55 -0.17 -0.09 0.44 -0.01 -0.01 0.03 46 6 0.02 0.01 -0.05 -0.01 -0.01 0.04 0.00 0.00 0.00 47 1 0.14 -0.02 0.16 -0.09 0.01 -0.10 0.00 0.00 0.00 48 6 0.03 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 49 1 0.19 -0.02 0.23 0.35 -0.05 0.43 0.00 0.00 0.00 50 1 -0.22 -0.12 0.58 0.15 0.08 -0.39 0.00 0.00 0.00 51 1 -0.30 -0.03 0.04 0.49 0.05 -0.07 0.00 0.00 0.00 52 1 0.01 0.00 0.01 0.00 0.00 0.00 0.32 -0.17 0.59 53 1 -0.04 0.00 0.00 -0.03 0.00 0.00 0.70 0.08 0.01 ------------------- - 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 1 and mass 1.00783 Molecular mass: 378.16785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7090.60383******************** X 0.99897 0.04466 0.00844 Y -0.04466 0.99900 -0.00004 Z -0.00843 -0.00033 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01222 0.00866 0.00615 Rotational constants (GHZ): 0.25453 0.18039 0.12821 1 imaginary frequencies ignored. Zero-point vibrational energy 1154165.5 (Joules/Mol) 275.85218 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.74 35.81 55.37 76.78 110.08 (Kelvin) 113.05 139.05 159.61 186.12 195.04 217.11 240.86 279.47 292.06 310.93 324.00 351.64 363.22 366.92 401.76 416.33 440.90 465.58 485.99 500.41 526.35 537.33 559.05 571.14 578.34 592.58 623.65 653.10 660.32 686.88 719.68 744.22 750.96 812.93 824.38 886.24 907.65 914.23 938.29 968.71 1009.75 1073.27 1093.98 1151.37 1157.29 1172.44 1194.32 1201.65 1246.07 1260.55 1266.60 1277.71 1304.45 1322.79 1350.87 1358.45 1372.45 1380.68 1435.07 1442.51 1448.07 1453.47 1455.86 1459.14 1470.14 1476.22 1488.12 1493.31 1514.70 1518.14 1539.33 1551.99 1558.26 1588.22 1620.79 1646.21 1655.54 1656.69 1706.78 1709.06 1722.66 1742.66 1744.93 1786.58 1788.50 1800.09 1801.78 1839.77 1849.73 1881.84 1900.22 1905.95 1920.88 1942.22 1946.80 1969.25 1996.31 2004.89 2019.82 2034.96 2038.60 2048.95 2050.25 2054.36 2060.06 2101.00 2115.74 2118.82 2125.22 2127.92 2137.46 2144.03 2150.66 2153.80 2155.29 2159.30 2189.52 2216.37 2343.67 2383.89 2407.60 4359.64 4397.64 4404.73 4407.42 4417.59 4424.13 4429.33 4514.72 4518.20 4521.67 4524.56 4524.91 4530.01 4539.26 4546.03 4547.63 4558.53 4560.77 4572.13 4578.07 4591.17 4602.04 4614.95 4627.65 4638.07 4712.72 Zero-point correction= 0.439598 (Hartree/Particle) Thermal correction to Energy= 0.464404 Thermal correction to Enthalpy= 0.465348 Thermal correction to Gibbs Free Energy= 0.384790 Sum of electronic and zero-point Energies= -1303.683695 Sum of electronic and thermal Energies= -1303.658890 Sum of electronic and thermal Enthalpies= -1303.657945 Sum of electronic and thermal Free Energies= -1303.738503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.418 98.383 169.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 35.256 Vibrational 289.640 92.422 90.610 Vibration 1 0.593 1.987 7.833 Vibration 2 0.593 1.985 6.200 Vibration 3 0.594 1.982 5.336 Vibration 4 0.596 1.976 4.689 Vibration 5 0.599 1.965 3.978 Vibration 6 0.600 1.964 3.926 Vibration 7 0.603 1.952 3.521 Vibration 8 0.607 1.940 3.252 Vibration 9 0.612 1.924 2.956 Vibration 10 0.613 1.918 2.866 Vibration 11 0.618 1.902 2.661 Vibration 12 0.624 1.883 2.464 Vibration 13 0.635 1.848 2.187 Vibration 14 0.639 1.836 2.106 Vibration 15 0.645 1.816 1.991 Vibration 16 0.650 1.803 1.917 Vibration 17 0.660 1.772 1.771 Vibration 18 0.664 1.759 1.713 Vibration 19 0.665 1.754 1.696 Vibration 20 0.680 1.712 1.538 Vibration 21 0.686 1.694 1.478 Vibration 22 0.697 1.661 1.381 Vibration 23 0.708 1.628 1.292 Vibration 24 0.718 1.600 1.223 Vibration 25 0.725 1.580 1.176 Vibration 26 0.739 1.543 1.097 Vibration 27 0.745 1.527 1.066 Vibration 28 0.757 1.495 1.006 Vibration 29 0.763 1.477 0.974 Vibration 30 0.768 1.466 0.955 Vibration 31 0.776 1.444 0.920 Vibration 32 0.794 1.397 0.847 Vibration 33 0.812 1.352 0.784 Vibration 34 0.817 1.341 0.769 Vibration 35 0.834 1.300 0.717 Vibration 36 0.856 1.250 0.658 Vibration 37 0.872 1.212 0.616 Vibration 38 0.877 1.201 0.605 Vibration 39 0.921 1.107 0.514 Vibration 40 0.929 1.090 0.499 Vibration 41 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.102130-176 -176.990845 -407.536482 Total V=0 0.162168D+26 25.209966 58.048091 Vib (Bot) 0.312345-192 -192.505366 -443.259985 Vib (Bot) 1 0.189421D+02 1.277428 2.941387 Vib (Bot) 2 0.832006D+01 0.920126 2.118669 Vib (Bot) 3 0.537689D+01 0.730531 1.682110 Vib (Bot) 4 0.387266D+01 0.588009 1.353940 Vib (Bot) 5 0.269305D+01 0.430244 0.990673 Vib (Bot) 6 0.262153D+01 0.418555 0.963759 Vib (Bot) 7 0.212491D+01 0.327341 0.753730 Vib (Bot) 8 0.184581D+01 0.266188 0.612920 Vib (Bot) 9 0.157621D+01 0.197615 0.455026 Vib (Bot) 10 0.150178D+01 0.176606 0.406651 Vib (Bot) 11 0.134339D+01 0.128203 0.295198 Vib (Bot) 12 0.120484D+01 0.080929 0.186345 Vib (Bot) 13 0.102877D+01 0.012317 0.028360 Vib (Bot) 14 0.981133D+00 -0.008272 -0.019048 Vib (Bot) 15 0.916790D+00 -0.037730 -0.086877 Vib (Bot) 16 0.876458D+00 -0.057269 -0.131866 Vib (Bot) 17 0.800660D+00 -0.096552 -0.222319 Vib (Bot) 18 0.772204D+00 -0.112268 -0.258507 Vib (Bot) 19 0.763473D+00 -0.117206 -0.269878 Vib (Bot) 20 0.688810D+00 -0.161901 -0.372790 Vib (Bot) 21 0.661101D+00 -0.179732 -0.413849 Vib (Bot) 22 0.618329D+00 -0.208780 -0.480734 Vib (Bot) 23 0.579666D+00 -0.236822 -0.545304 Vib (Bot) 24 0.550495D+00 -0.259246 -0.596937 Vib (Bot) 25 0.531230D+00 -0.274717 -0.632560 Vib (Bot) 26 0.499064D+00 -0.301844 -0.695022 Vib (Bot) 27 0.486334D+00 -0.313065 -0.720860 Vib (Bot) 28 0.462521D+00 -0.334868 -0.771063 Vib (Bot) 29 0.450000D+00 -0.346787 -0.798507 Vib (Bot) 30 0.442770D+00 -0.353822 -0.814706 Vib (Bot) 31 0.428966D+00 -0.367577 -0.846377 Vib (Bot) 32 0.400882D+00 -0.396983 -0.914087 Vib (Bot) 33 0.376576D+00 -0.424147 -0.976635 Vib (Bot) 34 0.370927D+00 -0.430711 -0.991749 Vib (Bot) 35 0.351103D+00 -0.454565 -1.046675 Vib (Bot) 36 0.328512D+00 -0.483448 -1.113180 Vib (Bot) 37 0.312837D+00 -0.504682 -1.162073 Vib (Bot) 38 0.308705D+00 -0.510457 -1.175371 Vib (Bot) 39 0.273731D+00 -0.562675 -1.295608 Vib (Bot) 40 0.267818D+00 -0.572161 -1.317449 Vib (Bot) 41 0.238426D+00 -0.622646 -1.433696 Vib (V=0) 0.495958D+10 9.695445 22.324588 Vib (V=0) 1 0.194487D+02 1.288890 2.967780 Vib (V=0) 2 0.883507D+01 0.946210 2.178729 Vib (V=0) 3 0.590009D+01 0.770858 1.774967 Vib (V=0) 4 0.440480D+01 0.643926 1.482695 Vib (V=0) 5 0.323907D+01 0.510420 1.175286 Vib (V=0) 6 0.316879D+01 0.500893 1.153350 Vib (V=0) 7 0.268294D+01 0.428612 0.986915 Vib (V=0) 8 0.241234D+01 0.382438 0.880596 Vib (V=0) 9 0.215362D+01 0.333169 0.767149 Vib (V=0) 10 0.208283D+01 0.318653 0.733726 Vib (V=0) 11 0.193342D+01 0.286327 0.659292 Vib (V=0) 12 0.180447D+01 0.256349 0.590266 Vib (V=0) 13 0.164384D+01 0.215858 0.497032 Vib (V=0) 14 0.160119D+01 0.204443 0.470748 Vib (V=0) 15 0.154427D+01 0.188724 0.434553 Vib (V=0) 16 0.150905D+01 0.178703 0.411479 Vib (V=0) 17 0.144396D+01 0.159555 0.367388 Vib (V=0) 18 0.141995D+01 0.152272 0.350618 Vib (V=0) 19 0.141263D+01 0.150028 0.345452 Vib (V=0) 20 0.135115D+01 0.130704 0.300957 Vib (V=0) 21 0.132889D+01 0.123488 0.284342 Vib (V=0) 22 0.129519D+01 0.112334 0.258659 Vib (V=0) 23 0.126551D+01 0.102267 0.235479 Vib (V=0) 24 0.124367D+01 0.094705 0.218067 Vib (V=0) 25 0.122952D+01 0.089737 0.206627 Vib (V=0) 26 0.120644D+01 0.081508 0.187678 Vib (V=0) 27 0.119751D+01 0.078279 0.180245 Vib (V=0) 28 0.118112D+01 0.072294 0.166464 Vib (V=0) 29 0.117268D+01 0.069180 0.159293 Vib (V=0) 30 0.116787D+01 0.067393 0.155178 Vib (V=0) 31 0.115880D+01 0.064007 0.147381 Vib (V=0) 32 0.114086D+01 0.057234 0.131786 Vib (V=0) 33 0.112595D+01 0.051518 0.118624 Vib (V=0) 34 0.112257D+01 0.050212 0.115616 Vib (V=0) 35 0.111096D+01 0.045699 0.105226 Vib (V=0) 36 0.109826D+01 0.040707 0.093731 Vib (V=0) 37 0.108980D+01 0.037348 0.085996 Vib (V=0) 38 0.108762D+01 0.036478 0.083993 Vib (V=0) 39 0.107003D+01 0.029394 0.067682 Vib (V=0) 40 0.106721D+01 0.028250 0.065047 Vib (V=0) 41 0.105394D+01 0.022815 0.052533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.113120D+08 7.053538 16.241372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000002 0.000001114 -0.000000152 2 8 -0.000001512 0.000003115 -0.000001286 3 6 0.000000427 0.000001554 0.000000757 4 8 -0.000000270 0.000002540 -0.000000338 5 6 0.000001140 -0.000000036 0.000001377 6 8 0.000001643 -0.000002106 0.000002951 7 6 0.000001863 0.000001442 0.000002309 8 8 0.000003412 0.000000353 0.000003891 9 6 0.000002073 0.000003289 0.000002304 10 8 0.000002047 0.000002870 0.000002652 11 6 -0.000000584 0.000005699 -0.000000194 12 6 -0.000002746 0.000004261 -0.000002698 13 6 -0.000001588 0.000003735 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 5 days 21 hours 13 minutes 22.3 seconds. File lengths (MBytes): RWF= 2296 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 05:22:09 2013.