Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/80179/Gau-27076.inp" -scrdir="/home/rzepa/run/80179/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27077. 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 14-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5416580.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=water) integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36681 -1.75862 0.90265 O 3.44325 -0.97143 0.41668 C 1.16919 -1.3504 0.03393 O 1.68492 -0.36959 -0.82672 C -1.15413 -0.37513 -0.15495 O -2.39724 -0.25983 0.49482 C -1.41872 -1.42482 -1.23704 O -2.36073 -2.26274 -0.58963 C -0.20078 -2.19755 -1.7026 O 0.71936 -2.49532 -0.66195 C 3.44733 -1.6532 -1.91965 C 3.78038 0.7413 -1.21983 C 3.10511 -0.57305 -0.8981 C -3.19604 -1.41344 0.18201 C -4.40033 -0.95089 -0.62736 C -3.58141 -2.1416 1.4521 H 2.20444 -1.52699 1.95307 H 2.5564 -2.82781 0.77989 H -0.8771 0.58298 -0.59237 H -1.87585 -0.94774 -2.11349 H -0.5109 -3.15554 -2.11813 H 0.30202 -1.6207 -2.48424 H 3.12077 -1.33804 -2.91282 H 2.95498 -2.59414 -1.67525 H 4.52778 -1.80746 -1.93681 H 3.40022 1.13009 -2.16587 H 4.8562 0.58699 -1.31535 H 3.60773 1.47482 -0.43234 H -4.98425 -0.23514 -0.04515 H -5.03558 -1.80321 -0.87707 H -4.07953 -0.46287 -1.54996 H -4.20096 -1.49466 2.07642 H -2.67464 -2.40859 1.99299 H -4.15079 -3.04138 1.20925 O -0.38758 -1.63668 1.81722 C 1.52838 1.65249 1.76816 H 2.06796 1.39159 0.86749 C 0.34148 2.31759 1.65102 C -0.05104 -0.82992 0.80968 O 0.217 0.05715 1.8852 H -0.19649 2.55843 2.56417 C -0.28189 2.74869 0.40582 C 0.42259 2.8154 -0.80435 C -1.64563 3.06539 0.41029 C -0.23055 3.15407 -1.97873 H 1.48211 2.59525 -0.83035 C -2.29848 3.40119 -0.7669 H -2.19844 3.01852 1.34195 C -1.59398 3.43911 -1.96542 H 0.32406 3.19721 -2.90874 H -3.35792 3.62807 -0.75077 H -2.10266 3.69863 -2.88659 H 2.04574 1.50654 2.69333 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 2.507221 -1.595271 1.085679 2 8 0 3.547431 -0.684085 0.765888 3 6 0 1.351533 -1.201129 0.155809 4 8 0 1.847920 -0.105966 -0.567307 5 6 0 -1.024451 -0.396372 -0.146994 6 8 0 -2.320345 -0.440407 0.400306 7 6 0 -1.111884 -1.356183 -1.336068 8 8 0 -2.026995 -2.322542 -0.848899 9 6 0 0.200684 -1.984031 -1.760590 10 8 0 1.057731 -2.306486 -0.674416 11 6 0 3.794559 -1.138937 -1.612196 12 6 0 3.865178 1.197088 -0.678236 13 6 0 3.281491 -0.190445 -0.533065 14 6 0 -2.990290 -1.617897 -0.080774 15 6 0 -4.161944 -1.175973 -0.947539 16 6 0 -3.411190 -2.490966 1.082179 17 1 0 2.243075 -1.477614 2.134378 18 1 0 2.796683 -2.629976 0.886209 19 1 0 -0.796677 0.617542 -0.472798 20 1 0 -1.537394 -0.835258 -2.203427 21 1 0 0.007481 -2.919570 -2.284081 22 1 0 0.712526 -1.298277 -2.441969 23 1 0 3.521801 -0.757470 -2.598328 24 1 0 3.366718 -2.134297 -1.495078 25 1 0 4.882203 -1.206208 -1.549239 26 1 0 3.529153 1.642991 -1.615753 27 1 0 4.954425 1.136838 -0.693446 28 1 0 3.568676 1.836968 0.152818 29 1 0 -4.849158 -0.566322 -0.357374 30 1 0 -4.700217 -2.047691 -1.325331 31 1 0 -3.812117 -0.579192 -1.792366 32 1 0 -4.131229 -1.956373 1.704985 33 1 0 -2.530528 -2.736545 1.673958 34 1 0 -3.880526 -3.405304 0.712723 35 8 0 -0.311173 -1.775586 1.765479 36 6 0 1.314271 1.642680 2.172070 37 1 0 1.943722 1.511176 1.302052 38 6 0 0.087824 2.221366 2.011559 39 6 0 0.033742 -0.853200 0.865759 40 8 0 0.139034 -0.053886 2.034303 41 1 0 -0.539295 2.331915 2.892332 42 6 0 -0.469706 2.718659 0.759831 43 6 0 0.319967 2.954467 -0.374207 44 6 0 -1.851603 2.926268 0.674040 45 6 0 -0.264826 3.350991 -1.566369 46 1 0 1.393171 2.821014 -0.327639 47 6 0 -2.435642 3.320240 -0.521134 48 1 0 -2.470313 2.748369 1.546592 49 6 0 -1.644398 3.526375 -1.646148 50 1 0 0.355869 3.525178 -2.437449 51 1 0 -3.508548 3.461316 -0.576898 52 1 0 -2.098972 3.831599 -2.581480 53 1 0 1.767430 1.450461 3.122122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509637 0.2043647 0.1507156 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 2917.8241857866 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 = 2917.7708386465 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= 1.67D-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= 31921932. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3259. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3259 336. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3259. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3256 3238. Error on total polarization charges = 0.01317 SCF Done: E(RwB97XD) = -1304.12313531 A.U. after 17 cycles NFock= 17 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 0.11374740D+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 nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 9.47D-02 8.72D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 8.66D-03 1.45D-02. 156 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 3.41D-04 3.05D-03. 156 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 5.22D-06 3.51D-04. 156 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 5.62D-08 2.88D-05. 156 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 3.81D-10 3.05D-06. 145 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.35D-12 1.56D-07. 60 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.46D-14 7.99D-09. 7 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 3.40D-15 4.84D-09. 1 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 1.99D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 1149 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.32273 -19.27412 -19.26711 -19.26240 -19.25968 Alpha occ. eigenvalues -- -19.25918 -19.25524 -10.40096 -10.40012 -10.39469 Alpha occ. eigenvalues -- -10.39155 -10.34662 -10.34244 -10.33900 -10.33599 Alpha occ. eigenvalues -- -10.33163 -10.31884 -10.31342 -10.30281 -10.30264 Alpha occ. eigenvalues -- -10.30158 -10.29897 -10.29838 -10.28042 -10.27345 Alpha occ. eigenvalues -- -10.27133 -10.26705 -1.23219 -1.21246 -1.19863 Alpha occ. eigenvalues -- -1.16112 -1.11029 -1.10518 -1.02500 -0.98211 Alpha occ. eigenvalues -- -0.92220 -0.91563 -0.91365 -0.86302 -0.85396 Alpha occ. eigenvalues -- -0.84621 -0.83829 -0.80782 -0.79925 -0.79372 Alpha occ. eigenvalues -- -0.74285 -0.74137 -0.73046 -0.71425 -0.69164 Alpha occ. eigenvalues -- -0.67968 -0.67305 -0.66586 -0.62956 -0.62309 Alpha occ. eigenvalues -- -0.61743 -0.61152 -0.59201 -0.58761 -0.58307 Alpha occ. eigenvalues -- -0.57010 -0.56115 -0.55722 -0.55198 -0.54795 Alpha occ. eigenvalues -- -0.54342 -0.53905 -0.53610 -0.52203 -0.51945 Alpha occ. eigenvalues -- -0.51631 -0.50523 -0.50396 -0.48954 -0.48525 Alpha occ. eigenvalues -- -0.48282 -0.48186 -0.47839 -0.47628 -0.47128 Alpha occ. eigenvalues -- -0.46394 -0.46009 -0.45781 -0.45084 -0.44929 Alpha occ. eigenvalues -- -0.44201 -0.44033 -0.43772 -0.43398 -0.42878 Alpha occ. eigenvalues -- -0.41817 -0.41626 -0.38776 -0.38246 -0.37269 Alpha occ. eigenvalues -- -0.36798 -0.35746 -0.34922 -0.34455 -0.33230 Alpha occ. eigenvalues -- -0.30838 Alpha virt. eigenvalues -- -0.05507 0.02068 0.04801 0.10369 0.10907 Alpha virt. eigenvalues -- 0.12009 0.13262 0.13743 0.14423 0.15288 Alpha virt. eigenvalues -- 0.15448 0.15862 0.16365 0.16818 0.17041 Alpha virt. eigenvalues -- 0.17361 0.17815 0.18203 0.19031 0.19425 Alpha virt. eigenvalues -- 0.20001 0.20550 0.20824 0.21054 0.21355 Alpha virt. eigenvalues -- 0.21829 0.22080 0.22397 0.22833 0.23148 Alpha virt. eigenvalues -- 0.23591 0.23745 0.24055 0.24295 0.25041 Alpha virt. eigenvalues -- 0.25510 0.25902 0.27350 0.28455 0.29236 Alpha virt. eigenvalues -- 0.30272 0.30505 0.30735 0.31171 0.31419 Alpha virt. eigenvalues -- 0.31919 0.32069 0.33136 0.34384 0.34740 Alpha virt. eigenvalues -- 0.34811 0.35793 0.36397 0.36710 0.37208 Alpha virt. eigenvalues -- 0.38129 0.38449 0.38826 0.39351 0.40325 Alpha virt. eigenvalues -- 0.40936 0.41149 0.42252 0.42847 0.43729 Alpha virt. eigenvalues -- 0.44826 0.46201 0.46281 0.47159 0.47553 Alpha virt. eigenvalues -- 0.48175 0.48568 0.48700 0.49586 0.49942 Alpha virt. eigenvalues -- 0.50862 0.51138 0.51234 0.51601 0.52070 Alpha virt. eigenvalues -- 0.53044 0.53264 0.53445 0.54187 0.54564 Alpha virt. eigenvalues -- 0.54883 0.55921 0.56327 0.56910 0.57534 Alpha virt. eigenvalues -- 0.57784 0.58407 0.59287 0.59833 0.59923 Alpha virt. eigenvalues -- 0.60554 0.61015 0.61816 0.62122 0.63647 Alpha virt. eigenvalues -- 0.64085 0.64345 0.64561 0.65256 0.65446 Alpha virt. eigenvalues -- 0.65869 0.66369 0.66938 0.67261 0.67337 Alpha virt. eigenvalues -- 0.67541 0.68074 0.68364 0.68450 0.69096 Alpha virt. eigenvalues -- 0.69213 0.70222 0.70369 0.70561 0.70912 Alpha virt. eigenvalues -- 0.71206 0.71552 0.71849 0.72288 0.72953 Alpha virt. eigenvalues -- 0.73105 0.73950 0.74897 0.75166 0.76674 Alpha virt. eigenvalues -- 0.77474 0.77703 0.78110 0.78832 0.79817 Alpha virt. eigenvalues -- 0.80314 0.81357 0.82085 0.82260 0.83121 Alpha virt. eigenvalues -- 0.84230 0.85783 0.86502 0.87269 0.88549 Alpha virt. eigenvalues -- 0.89040 0.90357 0.91148 0.91671 0.92096 Alpha virt. eigenvalues -- 0.93178 0.93605 0.94492 0.95533 0.96707 Alpha virt. eigenvalues -- 0.97163 0.98147 0.99486 0.99569 1.00377 Alpha virt. eigenvalues -- 1.01183 1.02219 1.02780 1.03628 1.04728 Alpha virt. eigenvalues -- 1.05756 1.06633 1.07811 1.09581 1.10076 Alpha virt. eigenvalues -- 1.10765 1.11550 1.12569 1.13105 1.14138 Alpha virt. eigenvalues -- 1.14898 1.15373 1.16550 1.16893 1.17945 Alpha virt. eigenvalues -- 1.18404 1.18927 1.20026 1.21110 1.21586 Alpha virt. eigenvalues -- 1.23270 1.23912 1.24757 1.25934 1.26457 Alpha virt. eigenvalues -- 1.27192 1.28161 1.29707 1.32049 1.32264 Alpha virt. eigenvalues -- 1.32770 1.33098 1.35608 1.36411 1.37842 Alpha virt. eigenvalues -- 1.38619 1.40624 1.42630 1.42784 1.44661 Alpha virt. eigenvalues -- 1.45524 1.46002 1.47080 1.47682 1.48207 Alpha virt. eigenvalues -- 1.49311 1.49855 1.50663 1.51414 1.51933 Alpha virt. eigenvalues -- 1.53234 1.53764 1.54144 1.54390 1.54726 Alpha virt. eigenvalues -- 1.54751 1.55474 1.56769 1.57284 1.57421 Alpha virt. eigenvalues -- 1.58584 1.59443 1.59788 1.59977 1.60787 Alpha virt. eigenvalues -- 1.60998 1.62034 1.62552 1.63556 1.63930 Alpha virt. eigenvalues -- 1.64250 1.64824 1.65015 1.65173 1.66129 Alpha virt. eigenvalues -- 1.66931 1.67152 1.67646 1.68091 1.68473 Alpha virt. eigenvalues -- 1.69340 1.69439 1.70387 1.70974 1.71617 Alpha virt. eigenvalues -- 1.72083 1.72308 1.72838 1.73903 1.74479 Alpha virt. eigenvalues -- 1.75435 1.75937 1.76193 1.76964 1.77370 Alpha virt. eigenvalues -- 1.77625 1.78403 1.79244 1.81046 1.81692 Alpha virt. eigenvalues -- 1.82090 1.82953 1.83242 1.83883 1.84420 Alpha virt. eigenvalues -- 1.85048 1.85869 1.86412 1.87356 1.87840 Alpha virt. eigenvalues -- 1.88390 1.89329 1.89840 1.90913 1.91709 Alpha virt. eigenvalues -- 1.92127 1.93564 1.93946 1.95060 1.95930 Alpha virt. eigenvalues -- 1.96784 1.97098 1.98135 1.98523 1.98890 Alpha virt. eigenvalues -- 1.99067 1.99616 1.99972 2.00549 2.00877 Alpha virt. eigenvalues -- 2.01189 2.01641 2.02221 2.03078 2.03532 Alpha virt. eigenvalues -- 2.04116 2.05948 2.06455 2.06742 2.08202 Alpha virt. eigenvalues -- 2.09288 2.10359 2.10882 2.13086 2.15036 Alpha virt. eigenvalues -- 2.15713 2.17147 2.17996 2.19918 2.19987 Alpha virt. eigenvalues -- 2.21476 2.23353 2.23904 2.24287 2.25611 Alpha virt. eigenvalues -- 2.26399 2.27391 2.28065 2.28516 2.30298 Alpha virt. eigenvalues -- 2.31357 2.33990 2.34570 2.35575 2.37164 Alpha virt. eigenvalues -- 2.38313 2.38731 2.39067 2.39511 2.41403 Alpha virt. eigenvalues -- 2.41553 2.41925 2.42268 2.43463 2.44372 Alpha virt. eigenvalues -- 2.45600 2.45654 2.46500 2.49543 2.50300 Alpha virt. eigenvalues -- 2.50975 2.51384 2.52645 2.53287 2.53796 Alpha virt. eigenvalues -- 2.55029 2.55888 2.57414 2.58561 2.60063 Alpha virt. eigenvalues -- 2.60630 2.61489 2.61732 2.62300 2.63401 Alpha virt. eigenvalues -- 2.64332 2.64415 2.64803 2.65068 2.66691 Alpha virt. eigenvalues -- 2.66731 2.67545 2.68484 2.68876 2.69706 Alpha virt. eigenvalues -- 2.70119 2.70572 2.71187 2.72445 2.73205 Alpha virt. eigenvalues -- 2.73756 2.74185 2.75156 2.76280 2.76407 Alpha virt. eigenvalues -- 2.77504 2.77977 2.78627 2.81052 2.82696 Alpha virt. eigenvalues -- 2.83170 2.85266 2.85809 2.86354 2.86893 Alpha virt. eigenvalues -- 2.88504 2.88829 2.89576 2.91054 2.91376 Alpha virt. eigenvalues -- 2.92179 2.93515 2.93596 2.94755 2.95222 Alpha virt. eigenvalues -- 2.95414 2.97489 2.98909 2.99053 2.99818 Alpha virt. eigenvalues -- 3.00458 3.02642 3.03230 3.03509 3.05825 Alpha virt. eigenvalues -- 3.06260 3.07008 3.07525 3.08293 3.08601 Alpha virt. eigenvalues -- 3.09705 3.11445 3.13076 3.15515 3.15988 Alpha virt. eigenvalues -- 3.17181 3.18496 3.19566 3.20968 3.21211 Alpha virt. eigenvalues -- 3.21668 3.23927 3.24813 3.26387 3.26644 Alpha virt. eigenvalues -- 3.28385 3.28951 3.29962 3.31538 3.33076 Alpha virt. eigenvalues -- 3.33248 3.35163 3.35800 3.36380 3.38019 Alpha virt. eigenvalues -- 3.39650 3.40519 3.44213 3.45798 3.46334 Alpha virt. eigenvalues -- 3.46604 3.48512 3.51023 3.52017 3.54475 Alpha virt. eigenvalues -- 3.58596 3.60224 3.61136 3.62234 3.63926 Alpha virt. eigenvalues -- 3.73125 3.75241 3.77807 3.85757 3.86806 Alpha virt. eigenvalues -- 3.87561 3.88014 3.89099 3.91232 3.91549 Alpha virt. eigenvalues -- 3.92693 3.92911 3.94433 3.95355 3.97987 Alpha virt. eigenvalues -- 4.01194 4.05637 4.06681 4.09673 4.10628 Alpha virt. eigenvalues -- 4.11771 4.13066 4.14265 4.19928 4.22333 Alpha virt. eigenvalues -- 4.22629 4.23248 4.25402 4.27405 4.27599 Alpha virt. eigenvalues -- 4.31058 4.33461 4.37668 4.38612 4.43162 Alpha virt. eigenvalues -- 4.45313 4.54893 4.92867 5.02964 5.10213 Alpha virt. eigenvalues -- 5.13173 5.16339 5.16634 5.18628 5.21190 Alpha virt. eigenvalues -- 5.24772 5.28122 5.34572 5.41309 5.42341 Alpha virt. eigenvalues -- 5.44604 5.49627 5.53825 5.64790 5.69383 Alpha virt. eigenvalues -- 5.79053 5.85545 5.93787 5.97001 23.68601 Alpha virt. eigenvalues -- 23.75443 23.80070 23.81005 23.85088 23.95268 Alpha virt. eigenvalues -- 23.96313 23.97583 24.00319 24.03032 24.04498 Alpha virt. eigenvalues -- 24.05466 24.06621 24.08037 24.08376 24.08757 Alpha virt. eigenvalues -- 24.19059 24.23488 24.25943 24.32288 49.97232 Alpha virt. eigenvalues -- 50.05788 50.07509 50.07573 50.11361 50.13244 Alpha virt. eigenvalues -- 50.15133 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.047268 2 O -0.382219 3 C 0.075973 4 O -0.366604 5 C 0.015041 6 O -0.387203 7 C -0.038585 8 O -0.380670 9 C 0.017018 10 O -0.375210 11 C -0.244104 12 C -0.286056 13 C 0.108501 14 C 0.145418 15 C -0.243328 16 C -0.264871 17 H 0.152154 18 H 0.145992 19 H 0.190006 20 H 0.150042 21 H 0.145275 22 H 0.147512 23 H 0.135399 24 H 0.131986 25 H 0.133420 26 H 0.146602 27 H 0.143457 28 H 0.134632 29 H 0.127985 30 H 0.125339 31 H 0.119694 32 H 0.122575 33 H 0.128163 34 H 0.123972 35 O -0.374256 36 C -0.158709 37 H 0.149609 38 C -0.047345 39 C 0.428360 40 O -0.294023 41 H 0.153803 42 C -0.126462 43 C -0.103894 44 C -0.071170 45 C -0.118331 46 H 0.135550 47 C -0.113629 48 H 0.129138 49 C -0.110073 50 H 0.134734 51 H 0.136090 52 H 0.137647 53 H 0.168384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.345415 2 O -0.382219 3 C 0.075973 4 O -0.366604 5 C 0.205047 6 O -0.387203 7 C 0.111457 8 O -0.380670 9 C 0.309806 10 O -0.375210 11 C 0.156702 12 C 0.138635 13 C 0.108501 14 C 0.145418 15 C 0.129689 16 C 0.109839 35 O -0.374256 36 C 0.159284 38 C 0.106458 39 C 0.428360 40 O -0.294023 42 C -0.126462 43 C 0.031656 44 C 0.057968 45 C 0.016403 47 C 0.022461 49 C 0.027574 APT charges: 1 1 C -0.854505 2 O -0.096493 3 C 0.123857 4 O -0.206580 5 C 0.010684 6 O -0.183550 7 C -0.353919 8 O -0.156661 9 C -0.959127 10 O -0.173457 11 C -1.312437 12 C -1.218360 13 C -0.081725 14 C -0.109916 15 C -1.310546 16 C -1.254315 17 H 0.364447 18 H 0.606757 19 H 0.278745 20 H 0.425249 21 H 0.731475 22 H 0.300335 23 H 0.310249 24 H 0.226793 25 H 0.861904 26 H 0.280807 27 H 0.901983 28 H 0.182818 29 H 0.509526 30 H 0.783740 31 H 0.114444 32 H 0.543893 33 H 0.048009 34 H 0.764372 35 O -0.110101 36 C -0.668504 37 H 0.096519 38 C -0.601431 39 C -0.083809 40 O -0.150624 41 H 0.642436 42 C -0.090591 43 C -0.556802 44 C -0.591264 45 C -0.510654 46 H 0.271141 47 C -0.604962 48 H 0.501269 49 C -0.639492 50 H 0.592850 51 H 0.806198 52 H 0.852586 53 H 0.746739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116699 2 O -0.096493 3 C 0.123857 4 O -0.206580 5 C 0.289430 6 O -0.183550 7 C 0.071330 8 O -0.156661 9 C 0.072683 10 O -0.173457 11 C 0.086509 12 C 0.147248 13 C -0.081725 14 C -0.109916 15 C 0.097164 16 C 0.101960 35 O -0.110101 36 C 0.174753 38 C 0.041005 39 C -0.083809 40 O -0.150624 42 C -0.090591 43 C -0.285661 44 C -0.089995 45 C 0.082197 47 C 0.201235 49 C 0.213094 Electronic spatial extent (au): = 8142.3152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9290 Y= 5.9804 Z= -4.6635 Tot= 7.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.4929 YY= -161.7519 ZZ= -149.3486 XY= -1.4749 XZ= -0.8104 YZ= 4.2435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3716 YY= -9.8874 ZZ= 2.5158 XY= -1.4749 XZ= -0.8104 YZ= 4.2435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.9512 YYY= -19.1554 ZZZ= -7.9762 XYY= -0.4395 XXY= 9.8414 XXZ= -21.6062 XZZ= 9.6258 YZZ= 22.0828 YYZ= -14.7384 XYZ= 2.9860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4945.0196 YYYY= -4166.0591 ZZZZ= -1547.3347 XXXY= 38.0873 XXXZ= -103.1184 YYYX= -28.2147 YYYZ= -51.9129 ZZZX= 33.6126 ZZZY= 36.6163 XXYY= -1423.9165 XXZZ= -1104.2123 YYZZ= -854.9263 XXYZ= -16.8227 YYXZ= 17.6026 ZZXY= -25.3133 N-N= 2.917770838646D+03 E-N=-8.886394779912D+03 KE= 1.299474533494D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 279.747 7.914 320.428 6.495 -21.668 270.396 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139665 0.000092819 0.000417548 2 8 -0.000119111 -0.000147128 -0.000534092 3 6 0.000496467 -0.000171065 -0.000300530 4 8 -0.000542692 0.000076002 0.000133865 5 6 -0.000365346 0.000019324 0.000148373 6 8 0.000243460 0.000041797 -0.000053391 7 6 0.000010684 -0.000153318 -0.000118606 8 8 0.000134890 0.000111253 0.000075228 9 6 -0.000002692 -0.000016988 -0.000090097 10 8 -0.000183649 0.000157564 0.000242455 11 6 -0.000082578 0.000043877 -0.000082700 12 6 -0.000053578 0.000040293 -0.000077444 13 6 0.000397247 -0.000287110 0.000266315 14 6 -0.000293799 -0.000142933 -0.000098191 15 6 0.000039418 0.000019074 0.000018455 16 6 0.000033648 0.000112799 -0.000059725 17 1 0.000341454 0.000341098 -0.000051232 18 1 -0.000072810 -0.000049084 -0.000122753 19 1 0.000125043 -0.000130677 0.000027445 20 1 0.000039536 0.000046087 0.000051218 21 1 -0.000009836 0.000010336 0.000008886 22 1 -0.000015801 -0.000007672 0.000011290 23 1 0.000008240 -0.000007829 -0.000005415 24 1 0.000030830 -0.000010365 -0.000004114 25 1 -0.000002996 0.000032555 0.000005654 26 1 0.000009719 -0.000025084 -0.000026280 27 1 -0.000012546 -0.000027153 0.000008004 28 1 0.000028356 -0.000078158 -0.000088712 29 1 0.000012371 -0.000015178 -0.000002399 30 1 0.000023146 -0.000004107 0.000006736 31 1 -0.000015483 -0.000015552 0.000008497 32 1 0.000020523 0.000000808 0.000002517 33 1 -0.000056417 -0.000072951 0.000093446 34 1 0.000048582 -0.000000627 -0.000006274 35 8 -0.000232181 0.004078781 0.000214916 36 6 -0.006228454 0.003811096 -0.018655591 37 1 0.001618485 -0.000531912 0.002162566 38 6 0.003899779 0.000773046 0.006779170 39 6 0.001072187 -0.001336721 -0.003413375 40 8 0.001091294 -0.004398544 0.005236018 41 1 -0.000106141 0.000423485 -0.000897871 42 6 -0.000445936 -0.000244256 -0.000912383 43 6 0.000118173 -0.000114502 0.000232943 44 6 0.000146407 0.000083113 0.000323306 45 6 0.000125493 0.000029694 -0.000053990 46 1 0.000020880 0.000073543 -0.000053289 47 6 -0.000079289 -0.000052735 -0.000025151 48 1 0.000009206 0.000017623 0.000015467 49 6 0.000057930 -0.000052218 0.000258342 50 1 -0.000013767 0.000003842 0.000047953 51 1 0.000046680 -0.000017330 0.000024784 52 1 0.000014052 -0.000007239 0.000013180 53 1 -0.001468742 -0.002321472 0.008899026 ------------------------------------------------------------------- Cartesian Forces: Max 0.018655591 RMS 0.002008736 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 --- -0.13984 0.00018 0.00032 0.00039 0.00071 Eigenvalues --- 0.00090 0.00110 0.00137 0.00154 0.00183 Eigenvalues --- 0.00200 0.00232 0.00259 0.00294 0.00392 Eigenvalues --- 0.00435 0.00502 0.00651 0.00709 0.00791 Eigenvalues --- 0.00865 0.00931 0.01167 0.01459 0.01488 Eigenvalues --- 0.01516 0.01881 0.01905 0.02009 0.02564 Eigenvalues --- 0.02649 0.02902 0.03067 0.03220 0.03442 Eigenvalues --- 0.03541 0.03702 0.04154 0.04483 0.04608 Eigenvalues --- 0.04656 0.05058 0.05116 0.05303 0.05465 Eigenvalues --- 0.05493 0.05631 0.05795 0.05911 0.05937 Eigenvalues --- 0.06259 0.06478 0.06570 0.06730 0.07049 Eigenvalues --- 0.07221 0.07406 0.07667 0.08358 0.08762 Eigenvalues --- 0.08954 0.09435 0.09685 0.09828 0.10283 Eigenvalues --- 0.10320 0.10500 0.10606 0.10718 0.11217 Eigenvalues --- 0.11511 0.11794 0.12027 0.12322 0.12694 Eigenvalues --- 0.13137 0.13321 0.13808 0.14688 0.15001 Eigenvalues --- 0.15561 0.16729 0.17822 0.18488 0.18555 Eigenvalues --- 0.19567 0.19775 0.20559 0.20780 0.21194 Eigenvalues --- 0.21936 0.22361 0.23185 0.23579 0.24434 Eigenvalues --- 0.24892 0.26259 0.26983 0.29972 0.32435 Eigenvalues --- 0.33274 0.36445 0.37683 0.37935 0.42230 Eigenvalues --- 0.43954 0.45982 0.46220 0.49247 0.49676 Eigenvalues --- 0.50354 0.53216 0.55492 0.57107 0.58122 Eigenvalues --- 0.60065 0.61579 0.63046 0.63130 0.66773 Eigenvalues --- 0.68560 0.69150 0.72331 0.74448 0.75808 Eigenvalues --- 0.76139 0.78487 0.78743 0.79254 0.80452 Eigenvalues --- 0.80986 0.83737 0.83835 0.84595 0.84867 Eigenvalues --- 0.85631 0.85734 0.86838 0.87510 0.88456 Eigenvalues --- 0.89545 0.90094 0.91382 0.93511 0.94388 Eigenvalues --- 1.01123 1.01893 1.04225 1.10612 1.14359 Eigenvalues --- 1.28331 1.30628 1.32460 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73508 -0.36853 0.34298 -0.23147 0.19655 Z35 X38 X36 Y38 Z40 1 -0.16816 -0.14474 -0.12033 -0.11035 -0.10713 RFO step: Lambda0=3.175288917D-04 Lambda=-2.35869048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 TrRot= 0.002036 0.000129 -0.000165 0.478256 0.000404 -0.478144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.47262 0.00014 0.00000 0.01894 0.02196 4.49458 Y1 -3.32331 0.00009 0.00000 -0.00785 -0.00690 -3.33020 Z1 1.70576 0.00042 0.00000 -0.00105 -0.00221 1.70355 X2 6.50681 -0.00012 0.00000 0.01757 0.02008 6.52689 Y2 -1.83574 -0.00015 0.00000 -0.01578 -0.01478 -1.85051 Z2 0.78741 -0.00053 0.00000 -0.01846 -0.02063 0.76678 X3 2.20944 0.00050 0.00000 0.01209 0.01444 2.22388 Y3 -2.55190 -0.00017 0.00000 -0.01034 -0.00995 -2.56185 Z3 0.06411 -0.00030 0.00000 0.00742 0.00694 0.07105 X4 3.18404 -0.00054 0.00000 0.00322 0.00478 3.18882 Y4 -0.69843 0.00008 0.00000 -0.00619 -0.00600 -0.70443 Z4 -1.56227 0.00013 0.00000 0.00630 0.00513 -1.55715 X5 -2.18099 -0.00037 0.00000 0.01841 0.02043 -2.16056 Y5 -0.70889 0.00002 0.00000 0.00039 0.00022 -0.70867 Z5 -0.29281 0.00015 0.00000 0.01769 0.01843 -0.27437 X6 -4.53013 0.00024 0.00000 0.01553 0.01796 -4.51217 Y6 -0.49101 0.00004 0.00000 0.00356 0.00336 -0.48765 Z6 0.93508 -0.00005 0.00000 0.01197 0.01351 0.94859 X7 -2.68100 0.00001 0.00000 0.01460 0.01610 -2.66490 Y7 -2.69252 -0.00015 0.00000 0.00602 0.00541 -2.68710 Z7 -2.33766 -0.00012 0.00000 0.01092 0.01222 -2.32545 X8 -4.46113 0.00013 0.00000 0.00881 0.01092 -4.45020 Y8 -4.27595 0.00011 0.00000 0.00793 0.00735 -4.26860 Z8 -1.11424 0.00008 0.00000 0.00439 0.00662 -1.10763 X9 -0.37942 0.00000 0.00000 0.00877 0.01012 -0.36930 Y9 -4.15276 -0.00002 0.00000 -0.00081 -0.00132 -4.15408 Z9 -3.21745 -0.00009 0.00000 0.00714 0.00788 -3.20957 X10 1.35939 -0.00018 0.00000 0.00974 0.01186 1.37125 Y10 -4.71547 0.00016 0.00000 -0.00745 -0.00740 -4.72287 Z10 -1.25090 0.00024 0.00000 0.00448 0.00471 -1.24619 X11 6.51452 -0.00008 0.00000 -0.00661 -0.00553 6.50898 Y11 -3.12409 0.00004 0.00000 -0.00257 -0.00239 -3.12648 Z11 -3.62761 -0.00008 0.00000 -0.01902 -0.02094 -3.64855 X12 7.14389 -0.00005 0.00000 -0.00208 -0.00103 7.14286 Y12 1.40085 0.00004 0.00000 -0.00542 -0.00492 1.39593 Z12 -2.30515 -0.00008 0.00000 -0.00998 -0.01297 -2.31812 X13 5.86782 0.00040 0.00000 0.00248 0.00403 5.87184 Y13 -1.08291 -0.00029 0.00000 -0.00803 -0.00756 -1.09046 Z13 -1.69716 0.00027 0.00000 -0.01099 -0.01306 -1.71021 X14 -6.03964 -0.00029 0.00000 0.01064 0.01310 -6.02654 Y14 -2.67102 -0.00014 0.00000 0.00782 0.00734 -2.66368 Z14 0.34394 -0.00010 0.00000 0.00565 0.00814 0.35208 X15 -8.31542 0.00004 0.00000 0.01309 0.01490 -8.30052 Y15 -1.79692 0.00002 0.00000 0.01274 0.01172 -1.78520 Z15 -1.18554 0.00002 0.00000 0.00456 0.00770 -1.17784 X16 -6.76788 0.00003 0.00000 0.00483 0.00831 -6.75958 Y16 -4.04703 0.00011 0.00000 0.00478 0.00466 -4.04237 Z16 2.74408 -0.00006 0.00000 0.00205 0.00507 2.74915 X17 4.16578 0.00034 0.00000 0.03268 0.03636 4.20214 Y17 -2.88560 0.00034 0.00000 0.00587 0.00716 -2.87844 Z17 3.69076 -0.00005 0.00000 -0.00205 -0.00319 3.68757 X18 4.83089 -0.00007 0.00000 0.01302 0.01619 4.84708 Y18 -5.34379 -0.00005 0.00000 -0.00963 -0.00868 -5.35247 Z18 1.47378 -0.00012 0.00000 0.00551 0.00460 1.47838 X19 -1.65749 0.00013 0.00000 0.02385 0.02537 -1.63212 Y19 1.10167 -0.00013 0.00000 -0.00012 -0.00038 1.10129 Z19 -1.11943 0.00003 0.00000 0.02029 0.02051 -1.09892 X20 -3.54484 0.00004 0.00000 0.01809 0.01889 -3.52594 Y20 -1.79097 0.00005 0.00000 0.01389 0.01288 -1.77809 Z20 -3.99391 0.00005 0.00000 0.01323 0.01466 -3.97926 X21 -0.96546 -0.00001 0.00000 0.00116 0.00244 -0.96302 Y21 -5.96311 0.00001 0.00000 0.00160 0.00088 -5.96223 Z21 -4.00269 0.00001 0.00000 0.00713 0.00842 -3.99428 X22 0.57073 -0.00002 0.00000 0.00974 0.01044 0.58117 Y22 -3.06268 -0.00001 0.00000 -0.00337 -0.00404 -3.06673 Z22 -4.69454 0.00001 0.00000 0.00596 0.00616 -4.68838 X23 5.89740 0.00001 0.00000 -0.01479 -0.01445 5.88295 Y23 -2.52853 -0.00001 0.00000 0.00003 -0.00021 -2.52874 Z23 -5.50444 -0.00001 0.00000 -0.01533 -0.01714 -5.52158 X24 5.58410 0.00003 0.00000 -0.00241 -0.00097 5.58313 Y24 -4.90221 -0.00001 0.00000 -0.00411 -0.00395 -4.90616 Z24 -3.16576 0.00000 0.00000 -0.01653 -0.01778 -3.18354 X25 8.55627 0.00000 0.00000 -0.00637 -0.00527 8.55099 Y25 -3.41560 0.00003 0.00000 -0.00042 -0.00002 -3.41563 Z25 -3.66003 0.00001 0.00000 -0.02741 -0.03001 -3.69004 X26 6.42548 0.00001 0.00000 -0.00260 -0.00228 6.42320 Y26 2.13557 -0.00003 0.00000 -0.00531 -0.00522 2.13035 Z26 -4.09290 -0.00003 0.00000 -0.00965 -0.01252 -4.10543 X27 9.17689 -0.00001 0.00000 -0.00142 -0.00041 9.17649 Y27 1.10925 -0.00003 0.00000 -0.00167 -0.00098 1.10827 Z27 -2.48566 0.00001 0.00000 -0.00858 -0.01225 -2.49791 X28 6.81762 0.00003 0.00000 -0.00510 -0.00368 6.81394 Y28 2.78700 -0.00008 0.00000 -0.00680 -0.00606 2.78094 Z28 -0.81700 -0.00009 0.00000 -0.00921 -0.01234 -0.82934 X29 -9.41888 0.00001 0.00000 0.01256 0.01462 -9.40426 Y29 -0.44435 -0.00002 0.00000 0.01225 0.01130 -0.43305 Z29 -0.08532 0.00000 0.00000 0.00454 0.00783 -0.07749 X30 -9.51587 0.00002 0.00000 0.01229 0.01411 -9.50176 Y30 -3.40758 0.00000 0.00000 0.01375 0.01251 -3.39507 Z30 -1.65743 0.00001 0.00000 0.00253 0.00641 -1.65101 X31 -7.70920 -0.00002 0.00000 0.01454 0.01562 -7.69358 Y31 -0.87469 -0.00002 0.00000 0.01287 0.01159 -0.86310 Z31 -2.92899 0.00001 0.00000 0.00520 0.00796 -2.92104 X32 -7.93866 0.00002 0.00000 0.00282 0.00658 -7.93208 Y32 -2.82450 0.00000 0.00000 0.00351 0.00348 -2.82101 Z32 3.92386 0.00000 0.00000 0.00140 0.00460 3.92846 X33 -5.05433 -0.00006 0.00000 0.00236 0.00626 -5.04807 Y33 -4.55157 -0.00007 0.00000 0.00181 0.00207 -4.54950 Z33 3.76621 0.00009 0.00000 0.00476 0.00726 3.77346 X34 -7.84386 0.00005 0.00000 0.00475 0.00825 -7.83561 Y34 -5.74738 0.00000 0.00000 0.00614 0.00581 -5.74157 Z34 2.28516 -0.00001 0.00000 -0.00313 0.00059 2.28575 X35 -0.73243 -0.00023 0.00000 0.00571 0.00933 -0.72310 Y35 -3.09288 0.00408 0.00000 -0.02290 -0.02222 -3.11510 Z35 3.43405 0.00021 0.00000 0.00089 0.00157 3.43562 X36 2.88822 -0.00623 0.00000 -0.07425 -0.07137 2.81685 Y36 3.12274 0.00381 0.00000 -0.05417 -0.05311 3.06964 Z36 3.34135 -0.01866 0.00000 -0.01529 -0.01703 3.32431 X37 3.90788 0.00162 0.00000 0.01006 0.01241 3.92029 Y37 2.62973 -0.00053 0.00000 -0.05419 -0.05331 2.57642 Z37 1.63931 0.00216 0.00000 0.04049 0.03844 1.67775 X38 0.64530 0.00390 0.00000 -0.03128 -0.02862 0.61668 Y38 4.37960 0.00077 0.00000 0.01886 0.01963 4.39923 Z38 3.11997 0.00678 0.00000 -0.01030 -0.01150 3.10847 X39 -0.09646 0.00107 0.00000 0.01555 0.01832 -0.07814 Y39 -1.56833 -0.00134 0.00000 -0.01550 -0.01509 -1.58342 Z39 1.53007 -0.00341 0.00000 0.01703 0.01719 1.54726 X40 0.41008 0.00109 0.00000 0.03594 0.03926 0.44934 Y40 0.10800 -0.00440 0.00000 -0.01511 -0.01426 0.09374 Z40 3.56251 0.00524 0.00000 0.02734 0.02700 3.58950 X41 -0.37131 -0.00011 0.00000 -0.03206 -0.02883 -0.40014 Y41 4.83473 0.00042 0.00000 0.01574 0.01672 4.85145 Z41 4.84558 -0.00090 0.00000 -0.01269 -0.01361 4.83197 X42 -0.53269 -0.00045 0.00000 -0.01746 -0.01574 -0.54843 Y42 5.19427 -0.00024 0.00000 0.02975 0.02996 5.22423 Z42 0.76688 -0.00091 0.00000 -0.00732 -0.00826 0.75863 X43 0.79857 0.00012 0.00000 -0.00938 -0.00849 0.79008 Y43 5.32033 -0.00011 0.00000 0.01237 0.01231 5.33264 Z43 -1.51999 0.00023 0.00000 -0.00391 -0.00535 -1.52534 X44 -3.10979 0.00015 0.00000 -0.01591 -0.01426 -3.12404 Y44 5.79274 0.00008 0.00000 0.03628 0.03620 5.82894 Z44 0.77533 0.00032 0.00000 -0.01023 -0.01036 0.76497 X45 -0.43569 0.00013 0.00000 -0.00320 -0.00318 -0.43886 Y45 5.96032 0.00003 0.00000 0.00912 0.00850 5.96882 Z45 -3.73925 -0.00005 0.00000 -0.00726 -0.00837 -3.74763 X46 2.80079 0.00002 0.00000 -0.01098 -0.01005 2.79074 Y46 4.90431 0.00007 0.00000 0.00270 0.00285 4.90717 Z46 -1.56914 -0.00005 0.00000 0.00428 0.00220 -1.56694 X47 -4.34350 -0.00008 0.00000 -0.01065 -0.00986 -4.35336 Y47 6.42732 -0.00005 0.00000 0.02449 0.02386 6.45118 Z47 -1.44924 -0.00003 0.00000 -0.01556 -0.01536 -1.46460 X48 -4.15444 0.00001 0.00000 -0.01681 -0.01452 -4.16896 Y48 5.70418 0.00002 0.00000 0.04358 0.04371 5.74789 Z48 2.53593 0.00002 0.00000 -0.01049 -0.01023 2.52570 X49 -3.01218 0.00006 0.00000 -0.00313 -0.00316 -3.01534 Y49 6.49898 -0.00005 0.00000 0.01281 0.01191 6.51089 Z49 -3.71411 0.00026 0.00000 -0.01161 -0.01191 -3.72602 X50 0.61238 -0.00001 0.00000 -0.00174 -0.00236 0.61003 Y50 6.04185 0.00000 0.00000 0.00040 -0.00043 6.04142 Z50 -5.49672 0.00005 0.00000 -0.00646 -0.00797 -5.50469 X51 -6.34554 0.00005 0.00000 -0.01038 -0.00963 -6.35517 Y51 6.85606 -0.00002 0.00000 0.02467 0.02382 6.87988 Z51 -1.41875 0.00002 0.00000 -0.02296 -0.02213 -1.44087 X52 -3.97345 0.00001 0.00000 0.00087 0.00016 -3.97329 Y52 6.98939 -0.00001 0.00000 0.00577 0.00443 6.99382 Z52 -5.45486 0.00001 0.00000 -0.01569 -0.01573 -5.47058 X53 3.86588 -0.00147 0.00000 -0.19349 -0.18991 3.67597 Y53 2.84694 -0.00232 0.00000 -0.09399 -0.09249 2.75446 Z53 5.08966 0.00890 0.00000 0.06312 0.06112 5.15079 Item Value Threshold Converged? Maximum Force 0.018656 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.189914 0.001800 NO RMS Displacement 0.023729 0.001200 NO Predicted change in Energy=-1.102589D-03 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 2.538504 -1.564581 1.084378 2 8 0 3.565777 -0.639412 0.761546 3 6 0 1.375236 -1.186135 0.157530 4 8 0 1.851591 -0.078440 -0.560311 5 6 0 -1.009811 -0.411184 -0.141124 6 8 0 -2.307578 -0.475735 0.399901 7 6 0 -1.081760 -1.363742 -1.338131 8 8 0 -1.985916 -2.345143 -0.861070 9 6 0 0.238736 -1.973121 -1.764920 10 8 0 1.099096 -2.290565 -0.679829 11 6 0 3.811989 -1.073948 -1.618741 12 6 0 3.846719 1.256908 -0.669381 13 6 0 3.286647 -0.141145 -0.532230 14 6 0 -2.960776 -1.658858 -0.091363 15 6 0 -4.136000 -1.228313 -0.959150 16 6 0 -3.373642 -2.545196 1.064367 17 1 0 2.276678 -1.447790 2.133753 18 1 0 2.840991 -2.595389 0.884058 19 1 0 -0.794106 0.607424 -0.460261 20 1 0 -1.511900 -0.841335 -2.202410 21 1 0 0.057013 -2.908258 -2.293287 22 1 0 0.742260 -1.277767 -2.442705 23 1 0 3.531100 -0.691513 -2.602130 24 1 0 3.401390 -2.077008 -1.505653 25 1 0 4.900755 -1.123222 -1.557780 26 1 0 3.505764 1.701830 -1.605542 27 1 0 4.936880 1.215369 -0.681318 28 1 0 3.536961 1.887504 0.164010 29 1 0 -4.834108 -0.632222 -0.367966 30 1 0 -4.660338 -2.105880 -1.343159 31 1 0 -3.792699 -0.622334 -1.800057 32 1 0 -4.104203 -2.025247 1.687337 33 1 0 -2.491937 -2.781714 1.658301 34 1 0 -3.827923 -3.463972 0.687061 35 8 0 -0.284575 -1.799821 1.756315 36 6 0 1.247642 1.621664 2.168232 37 1 0 1.922936 1.504913 1.332392 38 6 0 0.031268 2.222304 2.015599 39 6 0 0.052304 -0.864706 0.870840 40 8 0 0.152853 -0.068477 2.049580 41 1 0 -0.599650 2.317709 2.893917 42 6 0 -0.524394 2.722843 0.767525 43 6 0 0.269209 2.966944 -0.362242 44 6 0 -1.908527 2.913261 0.678234 45 6 0 -0.315282 3.358583 -1.555634 46 1 0 1.343560 2.844183 -0.309964 47 6 0 -2.492161 3.297959 -0.519679 48 1 0 -2.527300 2.725763 1.548685 49 6 0 -1.697175 3.515307 -1.640017 50 1 0 0.305875 3.541648 -2.424388 51 1 0 -3.566529 3.423308 -0.581230 52 1 0 -2.151569 3.814445 -2.577350 53 1 0 1.637741 1.401255 3.152063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2504066 0.2043228 0.1505411 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 2917.1168445635 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 = 2917.0635396661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.68D-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= 0.999967 -0.002160 0.001012 -0.007720 Ang= -0.93 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= 31668003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 2025 513. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2783 1347. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.12419888 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000075131 0.000015731 0.000076236 2 8 0.000014010 -0.000049169 -0.000154102 3 6 0.000107724 -0.000046333 0.000005541 4 8 -0.000050053 0.000022377 0.000017474 5 6 -0.000017768 -0.000023964 0.000027016 6 8 0.000111788 0.000020054 0.000049676 7 6 0.000054579 -0.000015218 0.000003713 8 8 0.000031778 0.000047570 0.000045035 9 6 0.000019066 0.000003714 0.000016056 10 8 -0.000001244 -0.000001883 0.000034549 11 6 -0.000030383 0.000003020 -0.000053045 12 6 -0.000003338 -0.000007953 -0.000039508 13 6 0.000065893 -0.000051980 0.000024138 14 6 -0.000006048 0.000000947 0.000014743 15 6 0.000048373 0.000024072 0.000021590 16 6 0.000011959 0.000029943 0.000010258 17 1 0.000130089 0.000060325 -0.000042438 18 1 0.000028790 -0.000021885 -0.000004430 19 1 0.000065509 -0.000024691 0.000036141 20 1 0.000047649 0.000036411 0.000045226 21 1 0.000007088 0.000006601 0.000025492 22 1 0.000026163 -0.000009710 0.000015414 23 1 -0.000030917 -0.000004609 -0.000029105 24 1 0.000020519 -0.000011376 -0.000051852 25 1 -0.000019243 0.000010402 -0.000061938 26 1 -0.000000667 -0.000017601 -0.000033043 27 1 -0.000005615 -0.000009819 -0.000026310 28 1 0.000005614 -0.000018447 -0.000031517 29 1 0.000031432 0.000022472 0.000012279 30 1 0.000035837 0.000029066 0.000011250 31 1 0.000034837 0.000018630 0.000017547 32 1 0.000013537 0.000010997 0.000007172 33 1 0.000005003 -0.000012670 0.000027656 34 1 0.000023023 0.000013695 -0.000002891 35 8 -0.000072098 0.000424849 -0.000059467 36 6 -0.001019491 -0.000126947 -0.001833418 37 1 0.000013421 -0.000053080 0.001182558 38 6 0.000933347 0.000208199 0.001064322 39 6 0.000145966 -0.000243474 -0.000341397 40 8 0.000186660 -0.000800974 0.000576409 41 1 -0.000159860 0.000089885 -0.000179248 42 6 0.000022980 0.000047372 -0.000100908 43 6 0.000000193 0.000019379 -0.000046986 44 6 -0.000069091 0.000114970 0.000018632 45 6 0.000038261 0.000014329 -0.000016914 46 1 -0.000058065 0.000015199 -0.000022745 47 6 -0.000031400 0.000044254 -0.000036198 48 1 -0.000031294 0.000110514 -0.000033175 49 6 -0.000015137 0.000016864 0.000016894 50 1 -0.000011940 -0.000000187 -0.000002921 51 1 -0.000009263 0.000049930 -0.000051277 52 1 0.000004709 0.000007449 -0.000028677 53 1 -0.000718014 0.000012746 -0.000119506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833418 RMS 0.000251790 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. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.13993 0.00019 0.00032 0.00040 0.00070 Eigenvalues --- 0.00090 0.00110 0.00137 0.00155 0.00183 Eigenvalues --- 0.00203 0.00233 0.00259 0.00294 0.00389 Eigenvalues --- 0.00434 0.00499 0.00653 0.00724 0.00790 Eigenvalues --- 0.00865 0.00939 0.01167 0.01459 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02018 0.02575 Eigenvalues --- 0.02663 0.02905 0.03067 0.03220 0.03443 Eigenvalues --- 0.03541 0.03702 0.04158 0.04484 0.04622 Eigenvalues --- 0.04657 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05497 0.05631 0.05800 0.05911 0.05937 Eigenvalues --- 0.06259 0.06479 0.06571 0.06730 0.07049 Eigenvalues --- 0.07223 0.07410 0.07668 0.08357 0.08763 Eigenvalues --- 0.08954 0.09436 0.09685 0.09827 0.10283 Eigenvalues --- 0.10320 0.10500 0.10606 0.10719 0.11217 Eigenvalues --- 0.11510 0.11794 0.12027 0.12317 0.12694 Eigenvalues --- 0.13137 0.13317 0.13809 0.14688 0.15002 Eigenvalues --- 0.15561 0.16731 0.17823 0.18489 0.18554 Eigenvalues --- 0.19573 0.19775 0.20559 0.20780 0.21193 Eigenvalues --- 0.21936 0.22360 0.23184 0.23579 0.24438 Eigenvalues --- 0.24892 0.26260 0.26983 0.29972 0.32430 Eigenvalues --- 0.33274 0.36444 0.37683 0.37935 0.42221 Eigenvalues --- 0.43956 0.45983 0.46221 0.49246 0.49679 Eigenvalues --- 0.50357 0.53216 0.55493 0.57108 0.58122 Eigenvalues --- 0.60065 0.61579 0.63063 0.63130 0.66773 Eigenvalues --- 0.68560 0.69150 0.72331 0.74448 0.75808 Eigenvalues --- 0.76139 0.78492 0.78743 0.79254 0.80457 Eigenvalues --- 0.80985 0.83738 0.83834 0.84594 0.84867 Eigenvalues --- 0.85631 0.85735 0.86838 0.87510 0.88457 Eigenvalues --- 0.89545 0.90094 0.91381 0.93513 0.94394 Eigenvalues --- 1.01129 1.01894 1.04240 1.10612 1.14359 Eigenvalues --- 1.28333 1.30627 1.32461 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73433 -0.36942 0.34290 -0.23193 0.19655 Z35 X38 X36 Y38 Z40 1 -0.16836 -0.14467 -0.12102 -0.11021 -0.10699 RFO step: Lambda0=4.159546299D-06 Lambda=-2.63998772D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 TrRot= 0.001256 -0.002472 0.000566 -0.081652 0.000159 0.081776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.49458 0.00008 0.00000 0.02340 0.02534 4.51992 Y1 -3.33020 0.00002 0.00000 -0.00854 -0.01047 -3.34068 Z1 1.70355 0.00008 0.00000 -0.00640 -0.00659 1.69696 X2 6.52689 0.00001 0.00000 0.01621 0.01781 6.54470 Y2 -1.85051 -0.00005 0.00000 -0.00891 -0.01058 -1.86109 Z2 0.76678 -0.00015 0.00000 -0.02351 -0.02401 0.74277 X3 2.22388 0.00011 0.00000 0.01159 0.01317 2.23706 Y3 -2.56185 -0.00005 0.00000 -0.01397 -0.01617 -2.57801 Z3 0.07105 0.00001 0.00000 0.00781 0.00798 0.07903 X4 3.18882 -0.00005 0.00000 -0.00489 -0.00379 3.18503 Y4 -0.70443 0.00002 0.00000 -0.00549 -0.00754 -0.71197 Z4 -1.55715 0.00002 0.00000 0.00801 0.00807 -1.54908 X5 -2.16056 -0.00002 0.00000 0.01586 0.01716 -2.14340 Y5 -0.70867 -0.00002 0.00000 -0.01585 -0.01859 -0.72725 Z5 -0.27437 0.00003 0.00000 0.01776 0.01866 -0.25571 X6 -4.51217 0.00011 0.00000 0.01758 0.01906 -4.49311 Y6 -0.48765 0.00002 0.00000 -0.00972 -0.01276 -0.50042 Z6 0.94859 0.00005 0.00000 0.01898 0.02025 0.96884 X7 -2.66490 0.00005 0.00000 0.01055 0.01177 -2.65313 Y7 -2.68710 -0.00002 0.00000 -0.00892 -0.01169 -2.69879 Z7 -2.32545 0.00000 0.00000 0.01312 0.01408 -2.31137 X8 -4.45020 0.00003 0.00000 0.00370 0.00531 -4.44489 Y8 -4.26860 0.00005 0.00000 -0.00464 -0.00765 -4.27625 Z8 -1.10763 0.00005 0.00000 0.00909 0.01031 -1.09732 X9 -0.36930 0.00002 0.00000 0.00698 0.00825 -0.36105 Y9 -4.15408 0.00000 0.00000 -0.01427 -0.01674 -4.17082 Z9 -3.20957 0.00002 0.00000 0.01073 0.01130 -3.19827 X10 1.37125 0.00000 0.00000 0.01293 0.01458 1.38582 Y10 -4.72287 0.00000 0.00000 -0.01383 -0.01611 -4.73898 Z10 -1.24619 0.00003 0.00000 0.00589 0.00618 -1.24001 X11 6.50898 -0.00003 0.00000 -0.01474 -0.01368 6.49531 Y11 -3.12648 0.00000 0.00000 0.01521 0.01359 -3.11289 Z11 -3.64855 -0.00005 0.00000 -0.03140 -0.03190 -3.68045 X12 7.14286 0.00000 0.00000 -0.01822 -0.01751 7.12535 Y12 1.39593 -0.00001 0.00000 0.00999 0.00843 1.40436 Z12 -2.31812 -0.00004 0.00000 -0.00822 -0.00876 -2.32689 X13 5.87184 0.00007 0.00000 -0.00553 -0.00441 5.86744 Y13 -1.09046 -0.00005 0.00000 0.00218 0.00046 -1.09000 Z13 -1.71021 0.00002 0.00000 -0.01450 -0.01488 -1.72510 X14 -6.02654 -0.00001 0.00000 0.00900 0.01065 -6.01589 Y14 -2.66368 0.00000 0.00000 -0.00134 -0.00457 -2.66824 Z14 0.35208 0.00001 0.00000 0.01149 0.01298 0.36506 X15 -8.30052 0.00005 0.00000 0.01529 0.01658 -8.28394 Y15 -1.78520 0.00002 0.00000 0.01390 0.01042 -1.77479 Z15 -1.17784 0.00002 0.00000 0.01117 0.01303 -1.16481 X16 -6.75958 0.00001 0.00000 0.00098 0.00318 -6.75640 Y16 -4.04237 0.00003 0.00000 -0.00369 -0.00704 -4.04941 Z16 2.74915 0.00001 0.00000 0.00756 0.00914 2.75829 X17 4.20214 0.00013 0.00000 0.03754 0.03974 4.24188 Y17 -2.87844 0.00006 0.00000 -0.00325 -0.00524 -2.88368 Z17 3.68757 -0.00004 0.00000 -0.00526 -0.00540 3.68217 X18 4.84708 0.00003 0.00000 0.02395 0.02610 4.87318 Y18 -5.35247 -0.00002 0.00000 -0.00869 -0.01058 -5.36305 Z18 1.47838 0.00000 0.00000 -0.00389 -0.00416 1.47421 X19 -1.63212 0.00007 0.00000 0.02400 0.02495 -1.60717 Y19 1.10129 -0.00002 0.00000 -0.01564 -0.01830 1.08299 Z19 -1.09892 0.00004 0.00000 0.02322 0.02406 -1.07486 X20 -3.52594 0.00005 0.00000 0.01495 0.01580 -3.51015 Y20 -1.77809 0.00004 0.00000 -0.00248 -0.00534 -1.78343 Z20 -3.97926 0.00005 0.00000 0.01446 0.01556 -3.96369 X21 -0.96302 0.00001 0.00000 0.00226 0.00363 -0.95940 Y21 -5.96223 0.00001 0.00000 -0.01477 -0.01731 -5.97954 Z21 -3.99428 0.00003 0.00000 0.01554 0.01618 -3.97809 X22 0.58117 0.00003 0.00000 0.00445 0.00535 0.58651 Y22 -3.06673 -0.00001 0.00000 -0.01823 -0.02057 -3.08729 Z22 -4.68838 0.00002 0.00000 0.00623 0.00666 -4.68172 X23 5.88295 -0.00003 0.00000 -0.03977 -0.03908 5.84387 Y23 -2.52874 0.00000 0.00000 0.02030 0.01862 -2.51012 Z23 -5.52158 -0.00003 0.00000 -0.02161 -0.02200 -5.54358 X24 5.58313 0.00002 0.00000 0.00172 0.00307 5.58620 Y24 -4.90616 -0.00001 0.00000 0.00713 0.00539 -4.90077 Z24 -3.18354 -0.00005 0.00000 -0.02923 -0.02962 -3.21316 X25 8.55099 -0.00002 0.00000 -0.01339 -0.01231 8.53868 Y25 -3.41563 0.00001 0.00000 0.02766 0.02629 -3.38933 Z25 -3.69004 -0.00006 0.00000 -0.05659 -0.05742 -3.74746 X26 6.42320 0.00000 0.00000 -0.02578 -0.02544 6.39776 Y26 2.13035 -0.00002 0.00000 0.01460 0.01297 2.14332 Z26 -4.10543 -0.00003 0.00000 -0.00335 -0.00377 -4.10920 X27 9.17649 -0.00001 0.00000 -0.01736 -0.01664 9.15984 Y27 1.10827 -0.00001 0.00000 0.01983 0.01852 1.12680 Z27 -2.49791 -0.00003 0.00000 -0.01449 -0.01536 -2.51327 X28 6.81394 0.00001 0.00000 -0.02192 -0.02114 6.79280 Y28 2.78094 -0.00002 0.00000 0.00077 -0.00084 2.78010 Z28 -0.82934 -0.00003 0.00000 -0.00011 -0.00059 -0.82992 X29 -9.40426 0.00003 0.00000 0.02102 0.02232 -9.38194 Y29 -0.43305 0.00002 0.00000 0.01646 0.01283 -0.42022 Z29 -0.07749 0.00001 0.00000 0.01378 0.01583 -0.06166 X30 -9.50176 0.00004 0.00000 0.00782 0.00923 -9.49253 Y30 -3.39507 0.00003 0.00000 0.02148 0.01785 -3.37722 Z30 -1.65101 0.00001 0.00000 0.00468 0.00670 -1.64431 X31 -7.69358 0.00003 0.00000 0.02248 0.02338 -7.67020 Y31 -0.86310 0.00002 0.00000 0.01626 0.01288 -0.85022 Z31 -2.92104 0.00002 0.00000 0.01492 0.01669 -2.90435 X32 -7.93208 0.00001 0.00000 0.00509 0.00732 -7.92476 Y32 -2.82101 0.00001 0.00000 -0.00128 -0.00479 -2.82580 Z32 3.92846 0.00001 0.00000 0.00916 0.01094 3.93941 X33 -5.04807 0.00001 0.00000 -0.00182 0.00060 -5.04747 Y33 -4.54950 -0.00001 0.00000 -0.01295 -0.01610 -4.56560 Z33 3.77346 0.00003 0.00000 0.00786 0.00917 3.78264 X34 -7.83561 0.00002 0.00000 -0.00550 -0.00317 -7.83878 Y34 -5.74157 0.00001 0.00000 0.00173 -0.00174 -5.74331 Z34 2.28575 0.00000 0.00000 0.00288 0.00461 2.29036 X35 -0.72310 -0.00007 0.00000 0.01269 0.01488 -0.70822 Y35 -3.11510 0.00042 0.00000 -0.04306 -0.04567 -3.16076 Z35 3.43562 -0.00006 0.00000 0.00390 0.00453 3.44015 X36 2.81685 -0.00102 0.00000 -0.06315 -0.06174 2.75511 Y36 3.06964 -0.00013 0.00000 -0.02120 -0.02338 3.04626 Z36 3.32431 -0.00183 0.00000 0.02607 0.02624 3.35056 X37 3.92029 0.00001 0.00000 -0.03200 -0.03079 3.88950 Y37 2.57642 -0.00005 0.00000 -0.02737 -0.02939 2.54703 Z37 1.67775 0.00118 0.00000 0.04925 0.04923 1.72698 X38 0.61668 0.00093 0.00000 -0.04553 -0.04432 0.57236 Y38 4.39923 0.00021 0.00000 0.00439 0.00195 4.40118 Z38 3.10847 0.00106 0.00000 0.00212 0.00266 3.11113 X39 -0.07814 0.00015 0.00000 0.01143 0.01313 -0.06501 Y39 -1.58342 -0.00024 0.00000 -0.02695 -0.02945 -1.61287 Z39 1.54726 -0.00034 0.00000 0.01532 0.01588 1.56314 X40 0.44934 0.00019 0.00000 -0.00174 0.00009 0.44942 Y40 0.09374 -0.00080 0.00000 -0.03951 -0.04197 0.05176 Z40 3.58950 0.00058 0.00000 0.02524 0.02574 3.61524 X41 -0.40014 -0.00016 0.00000 -0.06074 -0.05932 -0.45946 Y41 4.85145 0.00009 0.00000 0.01086 0.00827 4.85972 Z41 4.83197 -0.00018 0.00000 -0.00854 -0.00784 4.82413 X42 -0.54843 0.00002 0.00000 -0.02111 -0.02038 -0.56882 Y42 5.22423 0.00005 0.00000 0.00944 0.00689 5.23112 Z42 0.75863 -0.00010 0.00000 -0.00707 -0.00634 0.75228 X43 0.79008 0.00000 0.00000 -0.00457 -0.00422 0.78586 Y43 5.33264 0.00002 0.00000 -0.01079 -0.01315 5.31949 Z43 -1.52534 -0.00005 0.00000 0.00077 0.00128 -1.52406 X44 -3.12404 -0.00007 0.00000 -0.01413 -0.01349 -3.13753 Y44 5.82894 0.00011 0.00000 0.04396 0.04109 5.87003 Z44 0.76497 0.00002 0.00000 -0.02547 -0.02433 0.74063 X45 -0.43886 0.00004 0.00000 0.01877 0.01869 -0.42017 Y45 5.96882 0.00001 0.00000 0.00198 -0.00050 5.96833 Z45 -3.74763 -0.00002 0.00000 -0.00818 -0.00747 -3.75509 X46 2.79074 -0.00006 0.00000 -0.00967 -0.00926 2.78148 Y46 4.90717 0.00002 0.00000 -0.03533 -0.03744 4.86973 Z46 -1.56694 -0.00002 0.00000 0.01502 0.01521 -1.55173 X47 -4.35336 -0.00003 0.00000 0.00907 0.00928 -4.34408 Y47 6.45118 0.00004 0.00000 0.05615 0.05316 6.50434 Z47 -1.46460 -0.00004 0.00000 -0.03487 -0.03353 -1.49814 X48 -4.16896 -0.00003 0.00000 -0.02694 -0.02601 -4.19497 Y48 5.74789 0.00011 0.00000 0.06460 0.06158 5.80947 Z48 2.52570 -0.00003 0.00000 -0.03203 -0.03072 2.49498 X49 -3.01534 -0.00002 0.00000 0.02544 0.02529 -2.99005 Y49 6.51089 0.00002 0.00000 0.03512 0.03233 6.54322 Z49 -3.72602 0.00002 0.00000 -0.02597 -0.02485 -3.75086 X50 0.61003 -0.00001 0.00000 0.03141 0.03105 0.64107 Y50 6.04142 0.00000 0.00000 -0.01354 -0.01586 6.02556 Z50 -5.50469 0.00000 0.00000 -0.00130 -0.00075 -5.50545 X51 -6.35517 -0.00001 0.00000 0.01481 0.01497 -6.34020 Y51 6.87988 0.00005 0.00000 0.08405 0.08081 6.96069 Z51 -1.44087 -0.00005 0.00000 -0.04939 -0.04773 -1.48860 X52 -3.97329 0.00000 0.00000 0.04347 0.04298 -3.93031 Y52 6.99382 0.00001 0.00000 0.04504 0.04215 7.03597 Z52 -5.47058 -0.00003 0.00000 -0.03317 -0.03189 -5.50248 X53 3.67597 -0.00072 0.00000 -0.08974 -0.08800 3.58797 Y53 2.75446 0.00001 0.00000 -0.00688 -0.00898 2.74548 Z53 5.15079 -0.00012 0.00000 0.04073 0.04076 5.19155 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.087997 0.001800 NO RMS Displacement 0.023725 0.001200 NO Predicted change in Energy=-1.359636D-04 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 2.562795 -1.547694 1.080538 2 8 0 3.578948 -0.610289 0.756897 3 6 0 1.392260 -1.179601 0.158789 4 8 0 1.850820 -0.059649 -0.551460 5 6 0 -0.997415 -0.427629 -0.137612 6 8 0 -2.295663 -0.504749 0.399982 7 6 0 -1.059306 -1.370336 -1.342607 8 8 0 -1.958940 -2.361164 -0.876253 9 6 0 0.266963 -1.967161 -1.770416 10 8 0 1.130330 -2.281590 -0.686672 11 6 0 3.819488 -1.017294 -1.629463 12 6 0 3.825905 1.304056 -0.654965 13 6 0 3.286524 -0.103219 -0.530656 14 6 0 -2.940376 -1.687010 -0.104021 15 6 0 -4.114655 -1.254659 -0.972099 16 6 0 -3.352008 -2.585417 1.042733 17 1 0 2.303641 -1.436042 2.131302 18 1 0 2.876174 -2.574516 0.876611 19 1 0 -0.786697 0.595100 -0.446956 20 1 0 -1.489993 -0.843668 -2.203983 21 1 0 0.093394 -2.901769 -2.302433 22 1 0 0.764847 -1.264982 -2.445311 23 1 0 3.524068 -0.631215 -2.607370 24 1 0 3.427392 -2.028420 -1.521883 25 1 0 4.909561 -1.048252 -1.577851 26 1 0 3.479067 1.752731 -1.587216 27 1 0 4.916601 1.278803 -0.666435 28 1 0 3.505653 1.921306 0.184632 29 1 0 -4.817657 -0.667335 -0.377937 30 1 0 -4.633252 -2.131158 -1.366158 31 1 0 -3.771238 -0.639113 -1.805998 32 1 0 -4.087614 -2.074840 1.667524 33 1 0 -2.470811 -2.821728 1.637622 34 1 0 -3.799605 -3.503650 0.656248 35 8 0 -0.263948 -1.833626 1.745294 36 6 0 1.191393 1.606354 2.190628 37 1 0 1.886061 1.498158 1.369636 38 6 0 -0.021552 2.211639 2.027236 39 6 0 0.064390 -0.882463 0.873013 40 8 0 0.146887 -0.099928 2.060504 41 1 0 -0.663980 2.298985 2.898082 42 6 0 -0.565322 2.718371 0.776948 43 6 0 0.238859 2.966573 -0.345015 44 6 0 -1.948538 2.915238 0.676863 45 6 0 -0.333866 3.367787 -1.540863 46 1 0 1.312343 2.840105 -0.284104 47 6 0 -2.520346 3.309257 -0.523817 48 1 0 -2.575776 2.727178 1.541271 49 6 0 -1.714636 3.530185 -1.635991 50 1 0 0.295388 3.554084 -2.403163 51 1 0 -3.593690 3.440179 -0.593923 52 1 0 -2.159851 3.836820 -2.575400 53 1 0 1.565169 1.389346 3.181518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2490837 0.2044317 0.1502943 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 2915.4390152224 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 = 2915.3857895069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.68D-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= 0.999982 -0.002872 0.001484 -0.004957 Ang= -0.68 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= 31726512. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 796. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2359 1063. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 796. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2159 525. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12433975 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000002554 0.000058326 0.000015079 2 8 -0.000057468 -0.000023361 -0.000139024 3 6 0.000071172 -0.000012832 0.000022967 4 8 0.000099401 -0.000045613 0.000030590 5 6 -0.000006667 -0.000011746 0.000008579 6 8 0.000003893 0.000081921 0.000009027 7 6 0.000016681 -0.000006917 0.000000783 8 8 -0.000000236 0.000020318 0.000023222 9 6 0.000000216 -0.000002709 0.000001709 10 8 0.000025809 0.000005786 -0.000015119 11 6 0.000014261 0.000007766 -0.000057624 12 6 0.000006770 -0.000002149 0.000007891 13 6 0.000011612 -0.000017770 0.000046383 14 6 0.000006185 0.000005731 0.000010421 15 6 0.000023332 -0.000005190 0.000016671 16 6 0.000006467 0.000004613 0.000002916 17 1 0.000045812 0.000011809 -0.000068855 18 1 0.000020722 -0.000002967 -0.000001916 19 1 -0.000027162 0.000017152 0.000014126 20 1 0.000018722 0.000001640 0.000026626 21 1 0.000006241 0.000003143 0.000015274 22 1 0.000005716 -0.000010462 0.000009736 23 1 0.000014016 -0.000031024 0.000084151 24 1 -0.000007545 0.000028752 -0.000025633 25 1 -0.000113831 0.000034020 -0.000020707 26 1 -0.000008553 -0.000007477 -0.000002479 27 1 -0.000023448 0.000006916 -0.000011278 28 1 0.000021621 0.000013451 -0.000051337 29 1 0.000014548 0.000003979 0.000008094 30 1 0.000020456 0.000022696 0.000009642 31 1 0.000013176 -0.000000248 0.000015343 32 1 0.000005452 -0.000001242 0.000007677 33 1 -0.000015956 -0.000001844 0.000001851 34 1 0.000012324 0.000012274 0.000004417 35 8 0.000014820 0.000067130 -0.000113816 36 6 -0.000194502 0.000063666 -0.000671867 37 1 -0.000254959 0.000105994 0.000737801 38 6 0.000443689 -0.000092787 0.000151861 39 6 0.000029083 -0.000071322 0.000044036 40 8 0.000058057 -0.000258275 0.000126034 41 1 -0.000048978 0.000010632 -0.000071700 42 6 0.000001138 0.000069770 -0.000028126 43 6 -0.000038225 -0.000022794 0.000013966 44 6 0.000072837 -0.000030346 -0.000015588 45 6 -0.000066639 0.000009784 0.000025492 46 1 -0.000135742 -0.000008883 0.000011015 47 6 0.000048340 0.000001828 -0.000023665 48 1 0.000043469 0.000036248 -0.000080602 49 6 0.000064718 -0.000014050 0.000057563 50 1 -0.000042455 -0.000001767 0.000049830 51 1 0.000109515 0.000007543 -0.000032496 52 1 0.000036275 0.000001603 0.000021131 53 1 -0.000366733 -0.000030717 -0.000200070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737801 RMS 0.000106926 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. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.13993 0.00018 0.00032 0.00042 0.00070 Eigenvalues --- 0.00089 0.00114 0.00137 0.00153 0.00183 Eigenvalues --- 0.00200 0.00232 0.00259 0.00294 0.00389 Eigenvalues --- 0.00435 0.00497 0.00653 0.00714 0.00790 Eigenvalues --- 0.00865 0.00938 0.01167 0.01459 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02017 0.02576 Eigenvalues --- 0.02665 0.02905 0.03067 0.03219 0.03443 Eigenvalues --- 0.03540 0.03702 0.04158 0.04484 0.04622 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05497 0.05631 0.05800 0.05911 0.05936 Eigenvalues --- 0.06259 0.06478 0.06571 0.06730 0.07048 Eigenvalues --- 0.07223 0.07410 0.07669 0.08357 0.08762 Eigenvalues --- 0.08954 0.09436 0.09685 0.09828 0.10283 Eigenvalues --- 0.10319 0.10500 0.10606 0.10720 0.11217 Eigenvalues --- 0.11510 0.11794 0.12028 0.12315 0.12696 Eigenvalues --- 0.13138 0.13315 0.13810 0.14688 0.15003 Eigenvalues --- 0.15562 0.16732 0.17823 0.18488 0.18555 Eigenvalues --- 0.19574 0.19775 0.20559 0.20781 0.21193 Eigenvalues --- 0.21937 0.22359 0.23184 0.23579 0.24440 Eigenvalues --- 0.24892 0.26260 0.26983 0.29972 0.32434 Eigenvalues --- 0.33275 0.36444 0.37683 0.37933 0.42216 Eigenvalues --- 0.43958 0.45984 0.46221 0.49246 0.49675 Eigenvalues --- 0.50357 0.53216 0.55494 0.57108 0.58122 Eigenvalues --- 0.60065 0.61579 0.63068 0.63130 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78497 0.78742 0.79254 0.80461 Eigenvalues --- 0.80985 0.83742 0.83834 0.84592 0.84868 Eigenvalues --- 0.85632 0.85737 0.86839 0.87510 0.88459 Eigenvalues --- 0.89545 0.90094 0.91379 0.93517 0.94397 Eigenvalues --- 1.01131 1.01893 1.04244 1.10613 1.14359 Eigenvalues --- 1.28332 1.30627 1.32461 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73434 -0.36952 0.34292 -0.23186 0.19650 Z35 X38 X36 Y38 Z40 1 -0.16843 -0.14439 -0.12087 -0.11021 -0.10707 RFO step: Lambda0=4.045252312D-07 Lambda=-6.32301926D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 TrRot= 0.000913 -0.001599 -0.000084 0.472770 0.000130 -0.472846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.51992 0.00000 0.00000 0.01067 0.01153 4.53145 Y1 -3.34068 0.00006 0.00000 0.00289 0.00105 -3.33963 Z1 1.69696 0.00002 0.00000 -0.01243 -0.01284 1.68413 X2 6.54470 -0.00006 0.00000 0.00334 0.00420 6.54890 Y2 -1.86109 -0.00002 0.00000 0.00747 0.00541 -1.85568 Z2 0.74277 -0.00014 0.00000 -0.02126 -0.02199 0.72078 X3 2.23706 0.00007 0.00000 0.00123 0.00196 2.23902 Y3 -2.57801 -0.00001 0.00000 -0.00036 -0.00212 -2.58014 Z3 0.07903 0.00002 0.00000 -0.00028 -0.00047 0.07856 X4 3.18503 0.00010 0.00000 -0.01250 -0.01182 3.17321 Y4 -0.71197 -0.00005 0.00000 0.00979 0.00786 -0.70412 Z4 -1.54908 0.00003 0.00000 0.00368 0.00326 -1.54581 X5 -2.14340 -0.00001 0.00000 -0.00074 0.00009 -2.14331 Y5 -0.72725 -0.00001 0.00000 -0.00874 -0.01019 -0.73744 Z5 -0.25571 0.00001 0.00000 0.01496 0.01517 -0.24054 X6 -4.49311 0.00000 0.00000 0.00170 0.00269 -4.49043 Y6 -0.50042 0.00008 0.00000 -0.00866 -0.00985 -0.51027 Z6 0.96884 0.00001 0.00000 0.01934 0.01981 0.98865 X7 -2.65313 0.00002 0.00000 -0.00465 -0.00421 -2.65734 Y7 -2.69879 -0.00001 0.00000 -0.00380 -0.00533 -2.70413 Z7 -2.31137 0.00000 0.00000 0.01194 0.01233 -2.29904 X8 -4.44489 0.00000 0.00000 -0.00291 -0.00244 -4.44734 Y8 -4.27625 0.00002 0.00000 -0.00552 -0.00685 -4.28310 Z8 -1.09732 0.00002 0.00000 0.01263 0.01331 -1.08400 X9 -0.36105 0.00000 0.00000 -0.00530 -0.00508 -0.36613 Y9 -4.17082 0.00000 0.00000 -0.00041 -0.00217 -4.17299 Z9 -3.19827 0.00000 0.00000 0.00329 0.00350 -3.19477 X10 1.38582 0.00003 0.00000 0.00466 0.00507 1.39090 Y10 -4.73898 0.00001 0.00000 0.00080 -0.00098 -4.73996 Z10 -1.24001 -0.00002 0.00000 -0.00507 -0.00504 -1.24504 X11 6.49531 0.00001 0.00000 -0.01951 -0.01926 6.47604 Y11 -3.11289 0.00001 0.00000 0.02943 0.02712 -3.08577 Z11 -3.68045 -0.00006 0.00000 -0.02765 -0.02831 -3.70876 X12 7.12535 0.00001 0.00000 -0.02312 -0.02237 7.10298 Y12 1.40436 0.00000 0.00000 0.02426 0.02198 1.42635 Z12 -2.32689 0.00001 0.00000 -0.00763 -0.00862 -2.33551 X13 5.86744 0.00001 0.00000 -0.01310 -0.01247 5.85496 Y13 -1.09000 -0.00002 0.00000 0.01782 0.01567 -1.07433 Z13 -1.72510 0.00005 0.00000 -0.01349 -0.01419 -1.73929 X14 -6.01589 0.00001 0.00000 -0.00004 0.00071 -6.01518 Y14 -2.66824 0.00001 0.00000 -0.00708 -0.00820 -2.67644 Z14 0.36506 0.00001 0.00000 0.01785 0.01862 0.38368 X15 -8.28394 0.00002 0.00000 -0.00130 -0.00065 -8.28459 Y15 -1.77479 -0.00001 0.00000 -0.00264 -0.00368 -1.77846 Z15 -1.16481 0.00002 0.00000 0.02268 0.02366 -1.14114 X16 -6.75640 0.00001 0.00000 0.00255 0.00347 -6.75292 Y16 -4.04941 0.00000 0.00000 -0.01060 -0.01152 -4.06094 Z16 2.75829 0.00000 0.00000 0.01653 0.01747 2.77576 X17 4.24188 0.00005 0.00000 0.01990 0.02102 4.26290 Y17 -2.88368 0.00001 0.00000 0.00138 -0.00033 -2.88401 Z17 3.68217 -0.00007 0.00000 -0.01082 -0.01123 3.67094 X18 4.87318 0.00002 0.00000 0.01413 0.01480 4.88798 Y18 -5.36305 0.00000 0.00000 0.00388 0.00200 -5.36105 Z18 1.47421 0.00000 0.00000 -0.01528 -0.01561 1.45860 X19 -1.60717 -0.00003 0.00000 -0.00049 0.00039 -1.60678 Y19 1.08299 0.00002 0.00000 -0.00719 -0.00873 1.07426 Z19 -1.07486 0.00001 0.00000 0.01863 0.01867 -1.05619 X20 -3.51015 0.00002 0.00000 -0.00791 -0.00759 -3.51773 Y20 -1.78343 0.00000 0.00000 -0.00055 -0.00212 -1.78554 Z20 -3.96369 0.00003 0.00000 0.01555 0.01598 -3.94772 X21 -0.95940 0.00001 0.00000 -0.00546 -0.00546 -0.96486 Y21 -5.97954 0.00000 0.00000 -0.00093 -0.00270 -5.98224 Z21 -3.97809 0.00002 0.00000 0.00469 0.00507 -3.97302 X22 0.58651 0.00001 0.00000 -0.01314 -0.01301 0.57351 Y22 -3.08729 -0.00001 0.00000 0.00189 -0.00003 -3.08733 Z22 -4.68172 0.00001 0.00000 -0.00007 -0.00004 -4.68175 X23 5.84387 0.00001 0.00000 -0.03519 -0.03511 5.80876 Y23 -2.51012 -0.00003 0.00000 0.03612 0.03375 -2.47637 Z23 -5.54358 0.00008 0.00000 -0.01995 -0.02057 -5.56415 X24 5.58620 -0.00001 0.00000 -0.01026 -0.01010 5.57611 Y24 -4.90077 0.00003 0.00000 0.02425 0.02203 -4.87873 Z24 -3.21316 -0.00003 0.00000 -0.02951 -0.02995 -3.24310 X25 8.53868 -0.00011 0.00000 -0.01918 -0.01897 8.51971 Y25 -3.38933 0.00003 0.00000 0.03686 0.03439 -3.35495 Z25 -3.74746 -0.00002 0.00000 -0.04411 -0.04499 -3.79245 X26 6.39776 -0.00001 0.00000 -0.03404 -0.03344 6.36432 Y26 2.14332 -0.00001 0.00000 0.03118 0.02885 2.17217 Z26 -4.10920 0.00000 0.00000 -0.00042 -0.00137 -4.11057 X27 9.15984 -0.00002 0.00000 -0.02329 -0.02258 9.13727 Y27 1.12680 0.00001 0.00000 0.03105 0.02860 1.15540 Z27 -2.51327 -0.00001 0.00000 -0.01940 -0.02062 -2.53388 X28 6.79280 0.00002 0.00000 -0.01959 -0.01856 6.77423 Y28 2.78010 0.00001 0.00000 0.01560 0.01344 2.79353 Z28 -0.82992 -0.00005 0.00000 0.00134 0.00031 -0.82962 X29 -9.38194 0.00001 0.00000 0.00183 0.00270 -9.37924 Y29 -0.42022 0.00000 0.00000 -0.00336 -0.00425 -0.42447 Z29 -0.06166 0.00001 0.00000 0.02668 0.02771 -0.03396 X30 -9.49253 0.00002 0.00000 -0.00353 -0.00307 -9.49559 Y30 -3.37722 0.00002 0.00000 -0.00052 -0.00149 -3.37871 Z30 -1.64431 0.00001 0.00000 0.02159 0.02281 -1.62150 X31 -7.67020 0.00001 0.00000 -0.00273 -0.00222 -7.67242 Y31 -0.85022 0.00000 0.00000 -0.00017 -0.00136 -0.85158 Z31 -2.90435 0.00002 0.00000 0.02354 0.02439 -2.87995 X32 -7.92476 0.00001 0.00000 0.00482 0.00597 -7.91878 Y32 -2.82580 0.00000 0.00000 -0.01189 -0.01265 -2.83846 Z32 3.93941 0.00001 0.00000 0.02013 0.02114 3.96054 X33 -5.04747 -0.00002 0.00000 0.00373 0.00473 -5.04274 Y33 -4.56560 0.00000 0.00000 -0.01312 -0.01411 -4.57970 Z33 3.78264 0.00000 0.00000 0.01317 0.01395 3.79658 X34 -7.83878 0.00001 0.00000 0.00107 0.00181 -7.83696 Y34 -5.74331 0.00001 0.00000 -0.00925 -0.01012 -5.75343 Z34 2.29036 0.00000 0.00000 0.01526 0.01643 2.30679 X35 -0.70822 0.00001 0.00000 0.00665 0.00772 -0.70050 Y35 -3.16076 0.00007 0.00000 -0.03279 -0.03413 -3.19489 Z35 3.44015 -0.00011 0.00000 -0.00233 -0.00215 3.43801 X36 2.75511 -0.00019 0.00000 -0.04013 -0.03860 2.71651 Y36 3.04626 0.00006 0.00000 -0.01274 -0.01435 3.03192 Z36 3.35056 -0.00067 0.00000 0.04108 0.04050 3.39106 X37 3.88950 -0.00025 0.00000 -0.00610 -0.00478 3.88472 Y37 2.54703 0.00011 0.00000 -0.00943 -0.01122 2.53582 Z37 1.72698 0.00074 0.00000 0.06382 0.06314 1.79012 X38 0.57236 0.00044 0.00000 -0.03398 -0.03237 0.53999 Y38 4.40118 -0.00009 0.00000 -0.00941 -0.01087 4.39032 Z38 3.11113 0.00015 0.00000 0.00809 0.00769 3.11882 X39 -0.06501 0.00003 0.00000 0.00086 0.00183 -0.06317 Y39 -1.61287 -0.00007 0.00000 -0.01572 -0.01723 -1.63009 Z39 1.56314 0.00004 0.00000 0.00896 0.00898 1.57212 X40 0.44942 0.00006 0.00000 -0.00712 -0.00579 0.44364 Y40 0.05176 -0.00026 0.00000 -0.02814 -0.02955 0.02221 Z40 3.61524 0.00013 0.00000 0.01837 0.01824 3.63348 X41 -0.45946 -0.00005 0.00000 -0.05976 -0.05792 -0.51738 Y41 4.85972 0.00001 0.00000 -0.01259 -0.01386 4.84586 Z41 4.82413 -0.00007 0.00000 -0.00635 -0.00667 4.81746 X42 -0.56882 0.00000 0.00000 -0.00179 -0.00040 -0.56922 Y42 5.23112 0.00007 0.00000 -0.00520 -0.00671 5.22440 Z42 0.75228 -0.00003 0.00000 -0.00534 -0.00567 0.74661 X43 0.78586 -0.00004 0.00000 0.02329 0.02443 0.81029 Y43 5.31949 -0.00002 0.00000 -0.01675 -0.01850 5.30099 Z43 -1.52406 0.00001 0.00000 0.00898 0.00849 -1.51557 X44 -3.13753 0.00007 0.00000 0.00233 0.00377 -3.13376 Y44 5.87003 -0.00003 0.00000 0.01290 0.01158 5.88161 Z44 0.74063 -0.00002 0.00000 -0.03457 -0.03464 0.70600 X45 -0.42017 -0.00007 0.00000 0.05285 0.05378 -0.36639 Y45 5.96833 0.00001 0.00000 -0.01005 -0.01185 5.95648 Z45 -3.75509 0.00003 0.00000 -0.00499 -0.00538 -3.76048 X46 2.78148 -0.00014 0.00000 0.02001 0.02112 2.80260 Y46 4.86973 -0.00001 0.00000 -0.03050 -0.03240 4.83733 Z46 -1.55173 0.00001 0.00000 0.03148 0.03078 -1.52095 X47 -4.34408 0.00005 0.00000 0.03182 0.03305 -4.31103 Y47 6.50434 0.00000 0.00000 0.02027 0.01890 6.52324 Z47 -1.49814 -0.00002 0.00000 -0.04851 -0.04849 -1.54662 X48 -4.19497 0.00004 0.00000 -0.01764 -0.01600 -4.21097 Y48 5.80947 0.00004 0.00000 0.02350 0.02236 5.83183 Z48 2.49498 -0.00008 0.00000 -0.04627 -0.04621 2.44877 X49 -2.99005 0.00006 0.00000 0.05702 0.05800 -2.93206 Y49 6.54322 -0.00001 0.00000 0.00882 0.00722 6.55044 Z49 -3.75086 0.00006 0.00000 -0.03372 -0.03386 -3.78472 X50 0.64107 -0.00004 0.00000 0.07265 0.07338 0.71445 Y50 6.02556 0.00000 0.00000 -0.01918 -0.02116 6.00440 Z50 -5.50545 0.00005 0.00000 0.00671 0.00619 -5.49926 X51 -6.34020 0.00011 0.00000 0.03531 0.03658 -6.30363 Y51 6.96069 0.00001 0.00000 0.03626 0.03505 6.99575 Z51 -1.48860 -0.00003 0.00000 -0.07124 -0.07100 -1.55961 X52 -3.93031 0.00004 0.00000 0.08001 0.08081 -3.84950 Y52 7.03597 0.00000 0.00000 0.01498 0.01335 7.04932 Z52 -5.50248 0.00002 0.00000 -0.04451 -0.04457 -5.54705 X53 3.58797 -0.00037 0.00000 -0.07305 -0.07132 3.51665 Y53 2.74548 -0.00003 0.00000 -0.00844 -0.01000 2.73548 Z53 5.19155 -0.00020 0.00000 0.05753 0.05687 5.24842 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.080810 0.001800 NO RMS Displacement 0.023763 0.001200 NO Predicted change in Energy=-3.409045D-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 2.549070 -1.576499 1.073993 2 8 0 3.572113 -0.645272 0.753873 3 6 0 1.379909 -1.194206 0.156428 4 8 0 1.844223 -0.070731 -0.544308 5 6 0 -1.002270 -0.421455 -0.135668 6 8 0 -2.301830 -0.488261 0.399956 7 6 0 -1.072280 -1.354272 -1.347545 8 8 0 -1.982509 -2.339194 -0.889057 9 6 0 0.248985 -1.960101 -1.778980 10 8 0 1.111256 -2.287729 -0.698167 11 6 0 3.802999 -1.030847 -1.637280 12 6 0 3.827700 1.280867 -0.639944 13 6 0 3.279376 -0.123992 -0.527958 14 6 0 -2.958013 -1.660215 -0.113311 15 6 0 -4.126209 -1.209068 -0.979853 16 6 0 -3.380803 -2.562260 1.026457 17 1 0 2.292663 -1.468400 2.125796 18 1 0 2.854407 -2.604505 0.864092 19 1 0 -0.780217 0.601338 -0.436700 20 1 0 -1.496905 -0.817149 -2.205411 21 1 0 0.067360 -2.890302 -2.315981 22 1 0 0.752069 -1.258360 -2.450508 23 1 0 3.505666 -0.634094 -2.610344 24 1 0 3.405419 -2.040620 -1.537256 25 1 0 4.893061 -1.068422 -1.590721 26 1 0 3.481956 1.740864 -1.567166 27 1 0 4.918202 1.248696 -0.654040 28 1 0 3.513103 1.891865 0.206476 29 1 0 -4.823487 -0.618276 -0.382389 30 1 0 -4.653792 -2.076938 -1.380895 31 1 0 -3.774822 -0.591346 -1.808783 32 1 0 -4.111968 -2.048356 1.653747 33 1 0 -2.503023 -2.811947 1.620881 34 1 0 -3.837396 -3.472994 0.632883 35 8 0 -0.283179 -1.856453 1.731682 36 6 0 1.178433 1.571556 2.221862 37 1 0 1.891131 1.462753 1.416249 38 6 0 -0.023155 2.194167 2.041336 39 6 0 0.053155 -0.895956 0.872218 40 8 0 0.136041 -0.128280 2.068103 41 1 0 -0.680038 2.281288 2.901625 42 6 0 -0.540536 2.717867 0.787058 43 6 0 0.282745 2.958251 -0.322901 44 6 0 -1.918802 2.940906 0.669734 45 6 0 -0.266329 3.377647 -1.523691 46 1 0 1.352663 2.811723 -0.248550 47 6 0 -2.467094 3.353474 -0.535881 48 1 0 -2.561124 2.759850 1.524598 49 6 0 -1.642556 3.566547 -1.635939 50 1 0 0.377813 3.557670 -2.376381 51 1 0 -3.536792 3.505704 -0.619386 52 1 0 -2.069461 3.887868 -2.579131 53 1 0 1.528636 1.344972 3.219833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2483532 0.2047957 0.1504327 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 2915.3438062081 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 = 2915.2905626168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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= 0.999982 -0.002735 0.001470 0.005158 Ang= -0.69 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= 31668003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3245. Iteration 1 A*A^-1 deviation from orthogonality is 5.48D-15 for 3244 334. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3245. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3220 313. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12437881 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000004000 0.000037555 -0.000024206 2 8 -0.000047285 0.000004379 -0.000090446 3 6 0.000010716 0.000021380 -0.000002290 4 8 0.000050213 -0.000019681 0.000048107 5 6 0.000002632 -0.000003186 0.000020998 6 8 -0.000041387 -0.000058222 -0.000008209 7 6 -0.000000002 0.000004936 0.000009064 8 8 -0.000002489 -0.000006480 -0.000013058 9 6 0.000011221 -0.000012397 0.000003710 10 8 -0.000012179 0.000034446 -0.000008321 11 6 -0.000000817 0.000023163 -0.000026167 12 6 0.000007420 0.000008266 0.000013647 13 6 -0.000013945 -0.000005827 0.000030746 14 6 0.000008080 -0.000006749 0.000000258 15 6 -0.000008223 0.000001935 0.000008413 16 6 0.000010213 -0.000004796 0.000001093 17 1 0.000012741 0.000003050 -0.000020973 18 1 -0.000002763 -0.000004070 -0.000006505 19 1 0.000036262 -0.000041215 0.000007874 20 1 0.000006055 -0.000002600 -0.000002281 21 1 -0.000002296 -0.000003089 0.000000142 22 1 -0.000001925 -0.000002446 0.000013074 23 1 0.000021937 -0.000030210 0.000086971 24 1 0.000016950 0.000027661 -0.000030674 25 1 -0.000097387 0.000026414 0.000004340 26 1 0.000000691 -0.000017627 0.000035285 27 1 -0.000035116 0.000009791 0.000003753 28 1 0.000003757 -0.000030220 -0.000055388 29 1 0.000005477 -0.000002208 0.000000659 30 1 -0.000001286 0.000002339 0.000001235 31 1 -0.000001296 0.000007357 -0.000000437 32 1 0.000002368 -0.000003087 -0.000000176 33 1 0.000004971 -0.000000231 0.000008255 34 1 0.000001922 0.000001722 0.000002841 35 8 0.000041720 0.000169990 -0.000093523 36 6 0.000488427 -0.000168366 -0.000046750 37 1 -0.000369863 0.000162112 0.000612446 38 6 -0.000036797 0.000033801 -0.000026299 39 6 -0.000000328 -0.000086749 0.000049434 40 8 0.000023734 -0.000075473 0.000050166 41 1 0.000043682 -0.000019190 -0.000141025 42 6 -0.000071362 0.000018731 -0.000032189 43 6 -0.000093481 0.000083618 -0.000021082 44 6 0.000074949 0.000004665 -0.000128942 45 6 -0.000075063 -0.000008885 0.000140318 46 1 -0.000150293 -0.000034815 0.000032141 47 6 0.000110649 -0.000013719 0.000009570 48 1 0.000082714 0.000008447 -0.000119865 49 6 0.000088030 -0.000032184 0.000099929 50 1 -0.000065379 -0.000005664 0.000112366 51 1 0.000195759 -0.000040206 -0.000001964 52 1 0.000086464 -0.000035673 0.000126411 53 1 -0.000314791 0.000079506 -0.000632472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632472 RMS 0.000102998 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. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13993 0.00015 0.00032 0.00040 0.00068 Eigenvalues --- 0.00090 0.00113 0.00137 0.00153 0.00183 Eigenvalues --- 0.00200 0.00232 0.00259 0.00294 0.00389 Eigenvalues --- 0.00435 0.00497 0.00653 0.00715 0.00790 Eigenvalues --- 0.00865 0.00938 0.01167 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02017 0.02576 Eigenvalues --- 0.02665 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03540 0.03701 0.04158 0.04484 0.04621 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05498 0.05631 0.05801 0.05911 0.05936 Eigenvalues --- 0.06259 0.06478 0.06571 0.06730 0.07048 Eigenvalues --- 0.07224 0.07410 0.07669 0.08357 0.08762 Eigenvalues --- 0.08953 0.09436 0.09685 0.09828 0.10283 Eigenvalues --- 0.10319 0.10500 0.10606 0.10720 0.11217 Eigenvalues --- 0.11510 0.11795 0.12028 0.12314 0.12697 Eigenvalues --- 0.13138 0.13314 0.13810 0.14688 0.15003 Eigenvalues --- 0.15563 0.16731 0.17822 0.18486 0.18556 Eigenvalues --- 0.19572 0.19776 0.20559 0.20782 0.21192 Eigenvalues --- 0.21939 0.22358 0.23184 0.23578 0.24441 Eigenvalues --- 0.24892 0.26260 0.26982 0.29972 0.32437 Eigenvalues --- 0.33276 0.36444 0.37682 0.37932 0.42216 Eigenvalues --- 0.43959 0.45986 0.46222 0.49246 0.49672 Eigenvalues --- 0.50356 0.53216 0.55495 0.57108 0.58123 Eigenvalues --- 0.60065 0.61579 0.63069 0.63130 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78502 0.78742 0.79253 0.80465 Eigenvalues --- 0.80984 0.83743 0.83832 0.84588 0.84869 Eigenvalues --- 0.85631 0.85737 0.86840 0.87511 0.88459 Eigenvalues --- 0.89546 0.90096 0.91377 0.93519 0.94400 Eigenvalues --- 1.01131 1.01893 1.04247 1.10614 1.14359 Eigenvalues --- 1.28332 1.30628 1.32461 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73447 -0.36948 0.34295 -0.23169 0.19649 Z35 X38 X36 Y38 Z40 1 -0.16840 -0.14421 -0.12070 -0.11016 -0.10715 RFO step: Lambda0=2.784104533D-08 Lambda=-1.81028396D-05. Linear search not attempted -- option 19 set. TrRot= 0.000323 -0.000472 -0.000066 1.517992 0.000157 -1.518163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.53145 0.00000 0.00000 0.00014 -0.00009 4.53135 Y1 -3.33963 0.00004 0.00000 0.00360 0.00261 -3.33701 Z1 1.68413 -0.00002 0.00000 -0.00854 -0.00812 1.67601 X2 6.54890 -0.00005 0.00000 -0.00382 -0.00380 6.54510 Y2 -1.85568 0.00000 0.00000 0.00607 0.00460 -1.85108 Z2 0.72078 -0.00009 0.00000 -0.01305 -0.01288 0.70790 X3 2.23902 0.00001 0.00000 -0.00542 -0.00553 2.23348 Y3 -2.58014 0.00002 0.00000 0.00411 0.00327 -2.57687 Z3 0.07856 0.00000 0.00000 -0.00006 0.00026 0.07882 X4 3.17321 0.00005 0.00000 -0.01357 -0.01338 3.15983 Y4 -0.70412 -0.00002 0.00000 0.01218 0.01093 -0.69319 Z4 -1.54581 0.00005 0.00000 0.00496 0.00498 -1.54083 X5 -2.14331 0.00000 0.00000 -0.00966 -0.00946 -2.15277 Y5 -0.73744 0.00000 0.00000 -0.00591 -0.00605 -0.74349 Z5 -0.24054 0.00002 0.00000 0.01279 0.01286 -0.22768 X6 -4.49043 -0.00004 0.00000 -0.00847 -0.00823 -4.49865 Y6 -0.51027 -0.00006 0.00000 -0.01427 -0.01382 -0.52409 Z6 0.98865 -0.00001 0.00000 0.01656 0.01661 1.00526 X7 -2.65734 0.00000 0.00000 -0.00896 -0.00912 -2.66646 Y7 -2.70413 0.00000 0.00000 -0.00003 -0.00040 -2.70453 Z7 -2.29904 0.00001 0.00000 0.00714 0.00752 -2.29152 X8 -4.44734 0.00000 0.00000 -0.00363 -0.00405 -4.45138 Y8 -4.28310 -0.00001 0.00000 -0.00790 -0.00779 -4.29088 Z8 -1.08400 -0.00001 0.00000 0.00469 0.00534 -1.07866 X9 -0.36613 0.00001 0.00000 -0.00717 -0.00758 -0.37371 Y9 -4.17299 -0.00001 0.00000 0.00790 0.00699 -4.16601 Z9 -3.19477 0.00000 0.00000 -0.00110 -0.00051 -3.19528 X10 1.39090 -0.00001 0.00000 -0.00289 -0.00338 1.38751 Y10 -4.73996 0.00003 0.00000 0.00629 0.00538 -4.73458 Z10 -1.24504 -0.00001 0.00000 -0.00559 -0.00492 -1.24997 X11 6.47604 0.00000 0.00000 -0.02005 -0.02028 6.45576 Y11 -3.08577 0.00002 0.00000 0.02481 0.02265 -3.06312 Z11 -3.70876 -0.00003 0.00000 -0.01823 -0.01787 -3.72662 X12 7.10298 0.00001 0.00000 -0.01869 -0.01814 7.08484 Y12 1.42635 0.00001 0.00000 0.01899 0.01695 1.44329 Z12 -2.33551 0.00001 0.00000 -0.00127 -0.00163 -2.33713 X13 5.85496 -0.00001 0.00000 -0.01431 -0.01419 5.84078 Y13 -1.07433 -0.00001 0.00000 0.01554 0.01380 -1.06053 Z13 -1.73929 0.00003 0.00000 -0.00702 -0.00696 -1.74625 X14 -6.01518 0.00001 0.00000 -0.00400 -0.00413 -6.01931 Y14 -2.67644 -0.00001 0.00000 -0.01672 -0.01611 -2.69255 Z14 0.38368 0.00000 0.00000 0.01403 0.01443 0.39812 X15 -8.28459 -0.00001 0.00000 -0.01041 -0.01040 -8.29499 Y15 -1.77846 0.00000 0.00000 -0.01780 -0.01703 -1.79550 Z15 -1.14114 0.00001 0.00000 0.02309 0.02337 -1.11777 X16 -6.75292 0.00001 0.00000 0.00634 0.00599 -6.74694 Y16 -4.06094 0.00000 0.00000 -0.02637 -0.02525 -4.08619 Z16 2.77576 0.00000 0.00000 0.01169 0.01232 2.78808 X17 4.26290 0.00001 0.00000 0.00635 0.00621 4.26911 Y17 -2.88401 0.00000 0.00000 0.00092 0.00029 -2.88372 Z17 3.67094 -0.00002 0.00000 -0.00707 -0.00672 3.66422 X18 4.88798 0.00000 0.00000 0.00089 0.00031 4.88829 Y18 -5.36105 0.00000 0.00000 0.00419 0.00311 -5.35795 Z18 1.45860 -0.00001 0.00000 -0.01234 -0.01161 1.44699 X19 -1.60678 0.00004 0.00000 -0.01376 -0.01327 -1.62005 Y19 1.07426 -0.00004 0.00000 -0.00249 -0.00285 1.07141 Z19 -1.05619 0.00001 0.00000 0.01769 0.01747 -1.03872 X20 -3.51773 0.00001 0.00000 -0.01351 -0.01352 -3.53126 Y20 -1.78554 0.00000 0.00000 0.00370 0.00321 -1.78233 Z20 -3.94772 0.00000 0.00000 0.01156 0.01180 -3.93592 X21 -0.96486 0.00000 0.00000 -0.00418 -0.00491 -0.96977 Y21 -5.98224 0.00000 0.00000 0.00883 0.00790 -5.97434 Z21 -3.97302 0.00000 0.00000 -0.00549 -0.00461 -3.97764 X22 0.57351 0.00000 0.00000 -0.01210 -0.01234 0.56117 Y22 -3.08733 0.00000 0.00000 0.01456 0.01326 -3.07407 Z22 -4.68175 0.00001 0.00000 0.00069 0.00110 -4.68066 X23 5.80876 0.00002 0.00000 -0.02940 -0.02954 5.77922 Y23 -2.47637 -0.00003 0.00000 0.03169 0.02935 -2.44702 Z23 -5.56415 0.00009 0.00000 -0.01245 -0.01218 -5.57633 X24 5.57611 0.00002 0.00000 -0.01491 -0.01545 5.56066 Y24 -4.87873 0.00003 0.00000 0.02140 0.01946 -4.85927 Z24 -3.24310 -0.00003 0.00000 -0.02196 -0.02131 -3.26441 X25 8.51971 -0.00010 0.00000 -0.02019 -0.02047 8.49925 Y25 -3.35495 0.00003 0.00000 0.02859 0.02607 -3.32888 Z25 -3.79245 0.00000 0.00000 -0.02879 -0.02841 -3.82085 X26 6.36432 0.00000 0.00000 -0.02698 -0.02632 6.33800 Y26 2.17217 -0.00002 0.00000 0.02653 0.02433 2.19650 Z26 -4.11057 0.00004 0.00000 0.00532 0.00485 -4.10571 X27 9.13727 -0.00004 0.00000 -0.01942 -0.01892 9.11835 Y27 1.15540 0.00001 0.00000 0.02149 0.01906 1.17446 Z27 -2.53388 0.00000 0.00000 -0.01137 -0.01170 -2.54558 X28 6.77423 0.00000 0.00000 -0.01307 -0.01227 6.76196 Y28 2.79353 -0.00003 0.00000 0.01164 0.00989 2.80342 Z28 -0.82962 -0.00006 0.00000 0.00651 0.00595 -0.82366 X29 -9.37924 0.00001 0.00000 -0.01077 -0.01053 -9.38977 Y29 -0.42447 0.00000 0.00000 -0.02416 -0.02303 -0.44750 Z29 -0.03396 0.00000 0.00000 0.03049 0.03058 -0.00338 X30 -9.49559 0.00000 0.00000 -0.00762 -0.00789 -9.50348 Y30 -3.37871 0.00000 0.00000 -0.01929 -0.01839 -3.39710 Z30 -1.62150 0.00000 0.00000 0.02119 0.02174 -1.59976 X31 -7.67242 0.00000 0.00000 -0.01736 -0.01721 -7.68963 Y31 -0.85158 0.00001 0.00000 -0.01063 -0.01024 -0.86182 Z31 -2.87995 0.00000 0.00000 0.02445 0.02458 -2.85538 X32 -7.91878 0.00000 0.00000 0.00585 0.00572 -7.91307 Y32 -2.83846 0.00000 0.00000 -0.03351 -0.03201 -2.87046 Z32 3.96054 0.00000 0.00000 0.01860 0.01905 3.97959 X33 -5.04274 0.00000 0.00000 0.01045 0.01002 -5.03272 Y33 -4.57970 0.00000 0.00000 -0.02454 -0.02356 -4.60326 Z33 3.79658 0.00001 0.00000 0.00569 0.00638 3.80297 X34 -7.83696 0.00000 0.00000 0.01010 0.00945 -7.82751 Y34 -5.75343 0.00000 0.00000 -0.02805 -0.02682 -5.78025 Z34 2.30679 0.00000 0.00000 0.00917 0.01008 2.31687 X35 -0.70050 0.00004 0.00000 0.00209 0.00189 -0.69861 Y35 -3.19489 0.00017 0.00000 -0.01287 -0.01269 -3.20758 Z35 3.43801 -0.00009 0.00000 0.00366 0.00410 3.44211 X36 2.71651 0.00049 0.00000 -0.01887 -0.01800 2.69851 Y36 3.03192 -0.00017 0.00000 -0.00483 -0.00523 3.02669 Z36 3.39106 -0.00005 0.00000 0.02412 0.02355 3.41461 X37 3.88472 -0.00037 0.00000 -0.00405 -0.00328 3.88145 Y37 2.53582 0.00016 0.00000 -0.00371 -0.00456 2.53125 Z37 1.79012 0.00061 0.00000 0.03679 0.03629 1.82641 X38 0.53999 -0.00004 0.00000 -0.01596 -0.01486 0.52512 Y38 4.39032 0.00003 0.00000 -0.00386 -0.00393 4.38639 Z38 3.11882 -0.00003 0.00000 0.00456 0.00380 3.12261 X39 -0.06317 0.00000 0.00000 -0.00492 -0.00487 -0.06804 Y39 -1.63009 -0.00009 0.00000 -0.00642 -0.00663 -1.63672 Z39 1.57212 0.00005 0.00000 0.00711 0.00730 1.57942 X40 0.44364 0.00002 0.00000 -0.00658 -0.00622 0.43741 Y40 0.02221 -0.00008 0.00000 -0.01054 -0.01052 0.01170 Z40 3.63348 0.00005 0.00000 0.01058 0.01051 3.64399 X41 -0.51738 0.00004 0.00000 -0.03159 -0.03040 -0.54778 Y41 4.84586 -0.00002 0.00000 -0.00387 -0.00350 4.84237 Z41 4.81746 -0.00014 0.00000 -0.00538 -0.00620 4.81126 X42 -0.56922 -0.00007 0.00000 0.00742 0.00864 -0.56057 Y42 5.22440 0.00002 0.00000 -0.00204 -0.00230 5.22210 Z42 0.74661 -0.00003 0.00000 -0.00517 -0.00605 0.74057 X43 0.81029 -0.00009 0.00000 0.02844 0.02965 0.83994 Y43 5.30099 0.00008 0.00000 -0.00827 -0.00912 5.29187 Z43 -1.51557 -0.00002 0.00000 0.00775 0.00685 -1.50872 X44 -3.13376 0.00007 0.00000 0.01069 0.01202 -3.12174 Y44 5.88161 0.00000 0.00000 0.00885 0.00902 5.89063 Z44 0.70600 -0.00013 0.00000 -0.02937 -0.03033 0.67566 X45 -0.36639 -0.00008 0.00000 0.05282 0.05413 -0.31226 Y45 5.95648 -0.00001 0.00000 -0.00434 -0.00535 5.95113 Z45 -3.76048 0.00014 0.00000 -0.00343 -0.00443 -3.76491 X46 2.80260 -0.00015 0.00000 0.02593 0.02706 2.82966 Y46 4.83733 -0.00003 0.00000 -0.01736 -0.01855 4.81878 Z46 -1.52095 0.00003 0.00000 0.02710 0.02625 -1.49470 X47 -4.31103 0.00011 0.00000 0.03494 0.03637 -4.27467 Y47 6.52324 -0.00001 0.00000 0.01337 0.01338 6.53662 Z47 -1.54662 0.00001 0.00000 -0.04057 -0.04163 -1.58825 X48 -4.21097 0.00008 0.00000 -0.00575 -0.00441 -4.21538 Y48 5.83183 0.00001 0.00000 0.01450 0.01513 5.84696 Z48 2.44877 -0.00012 0.00000 -0.03955 -0.04050 2.40827 X49 -2.93206 0.00009 0.00000 0.05598 0.05739 -2.87467 Y49 6.55044 -0.00003 0.00000 0.00688 0.00631 6.55675 Z49 -3.78472 0.00010 0.00000 -0.02758 -0.02865 -3.81337 X50 0.71445 -0.00007 0.00000 0.06951 0.07081 0.78526 Y50 6.00440 -0.00001 0.00000 -0.00964 -0.01111 5.99329 Z50 -5.49926 0.00011 0.00000 0.00693 0.00592 -5.49334 X51 -6.30363 0.00020 0.00000 0.03750 0.03900 -6.26462 Y51 6.99575 -0.00004 0.00000 0.02251 0.02286 7.01860 Z51 -1.55961 0.00000 0.00000 -0.05953 -0.06064 -1.62025 X52 -3.84950 0.00009 0.00000 0.07487 0.07636 -3.77314 Y52 7.04932 -0.00004 0.00000 0.01067 0.00996 7.05928 Z52 -5.54705 0.00013 0.00000 -0.03620 -0.03734 -5.58438 X53 3.51665 -0.00031 0.00000 -0.03542 -0.03458 3.48207 Y53 2.73548 0.00008 0.00000 -0.00270 -0.00294 2.73255 Z53 5.24842 -0.00063 0.00000 0.02986 0.02934 5.27775 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.076355 0.001800 NO RMS Displacement 0.019800 0.001200 NO Predicted change in Energy=-9.586526D-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 2.520852 -1.619947 1.068345 2 8 0 3.557793 -0.703135 0.751291 3 6 0 1.356583 -1.215308 0.154281 4 8 0 1.835869 -0.093380 -0.538590 5 6 0 -1.014319 -0.408329 -0.133290 6 8 0 -2.315011 -0.460243 0.401229 7 6 0 -1.097054 -1.331752 -1.351484 8 8 0 -2.021054 -2.307003 -0.899938 9 6 0 0.215815 -1.952976 -1.786590 10 8 0 1.073013 -2.299375 -0.707671 11 6 0 3.777730 -1.073805 -1.643411 12 6 0 3.838912 1.229321 -0.628480 13 6 0 3.269945 -0.167983 -0.525913 14 6 0 -2.986923 -1.620161 -0.119008 15 6 0 -4.149589 -1.147792 -0.981614 16 6 0 -3.420781 -2.523963 1.015255 17 1 0 2.267563 -1.512903 2.121027 18 1 0 2.810096 -2.651481 0.853115 19 1 0 -0.777351 0.613131 -0.427414 20 1 0 -1.513864 -0.782884 -2.205767 21 1 0 0.021598 -2.877105 -2.329607 22 1 0 0.728745 -1.253893 -2.453414 23 1 0 3.483365 -0.665569 -2.612562 24 1 0 3.366343 -2.078600 -1.549903 25 1 0 4.867193 -1.126974 -1.600305 26 1 0 3.497590 1.701754 -1.551114 27 1 0 4.928745 1.181056 -0.645867 28 1 0 3.535753 1.838085 0.223672 29 1 0 -4.838405 -0.551634 -0.379661 30 1 0 -4.689063 -2.005826 -1.387913 31 1 0 -3.790489 -0.529387 -1.806747 32 1 0 -4.144813 -2.004621 1.646363 33 1 0 -2.546025 -2.788932 1.607507 34 1 0 -3.889450 -3.426081 0.616104 35 8 0 -0.315717 -1.864818 1.725267 36 6 0 1.189103 1.538792 2.241464 37 1 0 1.908569 1.421706 1.444230 38 6 0 0.000742 2.183689 2.051091 39 6 0 0.033963 -0.903826 0.871949 40 8 0 0.126396 -0.144657 2.072443 41 1 0 -0.663987 2.278345 2.904468 42 6 0 -0.492843 2.723144 0.794133 43 6 0 0.347119 2.950911 -0.305847 44 6 0 -1.864620 2.976705 0.663239 45 6 0 -0.179485 3.387632 -1.510370 46 1 0 1.412486 2.780385 -0.220599 47 6 0 -2.390638 3.406910 -0.546120 48 1 0 -2.519882 2.805955 1.510332 49 6 0 -1.549871 3.607170 -1.636277 50 1 0 0.477683 3.557490 -2.355160 51 1 0 -3.455671 3.583173 -0.640287 52 1 0 -1.959433 3.942371 -2.582310 53 1 0 1.524539 1.302740 3.241453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2476287 0.2052249 0.1505425 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 2915.3814729490 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 = 2915.3282072937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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= 0.999963 -0.001875 0.000924 0.008336 Ang= -0.98 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= 31843692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3247. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2702 1172. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3247. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3132 2100. Error on total polarization charges = 0.01314 SCF Done: E(RwB97XD) = -1304.12439034 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000101 0.000016344 -0.000008011 2 8 -0.000028823 0.000013343 -0.000054450 3 6 -0.000002816 0.000014567 -0.000006117 4 8 0.000011584 -0.000044922 0.000005560 5 6 0.000012957 0.000002791 -0.000000852 6 8 -0.000035122 -0.000036450 -0.000020660 7 6 -0.000016843 0.000021634 0.000019451 8 8 0.000000657 0.000000478 0.000010681 9 6 0.000005214 -0.000006105 0.000000635 10 8 -0.000006420 0.000025599 0.000012331 11 6 -0.000006977 0.000025471 0.000001154 12 6 0.000014444 0.000020682 -0.000002119 13 6 -0.000011503 -0.000010603 0.000004403 14 6 0.000000869 -0.000009951 0.000001590 15 6 -0.000008816 0.000006443 0.000004076 16 6 -0.000005606 -0.000006168 0.000000709 17 1 0.000000675 0.000000879 -0.000009040 18 1 -0.000005058 0.000002813 0.000001494 19 1 0.000014447 -0.000049811 0.000001593 20 1 0.000006117 -0.000010447 0.000004178 21 1 -0.000006886 -0.000006064 -0.000007455 22 1 0.000002447 -0.000002425 0.000003956 23 1 0.000012325 -0.000016603 0.000048919 24 1 0.000009411 0.000010326 -0.000014723 25 1 -0.000038247 0.000010905 0.000006174 26 1 0.000010657 -0.000018665 0.000043595 27 1 -0.000023187 0.000010045 0.000007345 28 1 0.000030101 -0.000041204 -0.000028800 29 1 0.000003981 -0.000007192 -0.000008291 30 1 -0.000009021 -0.000007490 -0.000001753 31 1 -0.000004051 0.000001277 0.000006552 32 1 0.000004964 -0.000006860 -0.000010059 33 1 0.000056498 0.000004615 0.000015176 34 1 -0.000004568 -0.000001908 0.000000028 35 8 -0.000039995 -0.000003703 -0.000006122 36 6 0.000004921 0.000010123 0.000000335 37 1 0.000002391 0.000033533 0.000102344 38 6 -0.000012704 -0.000000997 -0.000039870 39 6 0.000024614 -0.000003839 -0.000038680 40 8 0.000022884 0.000045649 0.000001623 41 1 0.000043962 -0.000020093 -0.000083518 42 6 -0.000066395 0.000018970 -0.000065649 43 6 -0.000063978 0.000045140 -0.000019360 44 6 0.000055230 0.000004083 -0.000129091 45 6 -0.000041475 -0.000011500 0.000137167 46 1 -0.000163300 0.000041587 -0.000020017 47 6 0.000108714 0.000005559 0.000027837 48 1 0.000069451 0.000002853 -0.000099037 49 6 0.000050096 -0.000024246 0.000083537 50 1 -0.000065711 -0.000005068 0.000107567 51 1 0.000140286 -0.000032859 0.000003729 52 1 0.000068832 -0.000037704 0.000126785 53 1 -0.000121329 0.000027168 -0.000116854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163300 RMS 0.000041343 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. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13993 0.00011 0.00032 0.00039 0.00068 Eigenvalues --- 0.00090 0.00114 0.00137 0.00153 0.00183 Eigenvalues --- 0.00200 0.00232 0.00259 0.00294 0.00389 Eigenvalues --- 0.00435 0.00497 0.00653 0.00715 0.00790 Eigenvalues --- 0.00865 0.00938 0.01167 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02017 0.02576 Eigenvalues --- 0.02664 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03540 0.03701 0.04159 0.04483 0.04621 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05498 0.05631 0.05801 0.05911 0.05936 Eigenvalues --- 0.06259 0.06477 0.06571 0.06730 0.07048 Eigenvalues --- 0.07223 0.07410 0.07670 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10318 0.10500 0.10606 0.10720 0.11216 Eigenvalues --- 0.11510 0.11795 0.12028 0.12314 0.12698 Eigenvalues --- 0.13138 0.13313 0.13810 0.14688 0.15004 Eigenvalues --- 0.15563 0.16731 0.17822 0.18483 0.18556 Eigenvalues --- 0.19570 0.19776 0.20559 0.20782 0.21192 Eigenvalues --- 0.21940 0.22359 0.23184 0.23578 0.24442 Eigenvalues --- 0.24892 0.26261 0.26981 0.29972 0.32438 Eigenvalues --- 0.33276 0.36444 0.37681 0.37931 0.42215 Eigenvalues --- 0.43959 0.45987 0.46222 0.49246 0.49670 Eigenvalues --- 0.50355 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60065 0.61579 0.63069 0.63129 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78507 0.78742 0.79253 0.80467 Eigenvalues --- 0.80984 0.83743 0.83830 0.84586 0.84870 Eigenvalues --- 0.85628 0.85737 0.86840 0.87512 0.88459 Eigenvalues --- 0.89547 0.90097 0.91377 0.93520 0.94401 Eigenvalues --- 1.01131 1.01892 1.04249 1.10616 1.14358 Eigenvalues --- 1.28331 1.30628 1.32461 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73447 -0.36948 0.34293 -0.23169 0.19651 Z35 X38 X36 Y38 Z40 1 -0.16836 -0.14423 -0.12073 -0.11014 -0.10713 RFO step: Lambda0=9.568291742D-09 Lambda=-7.78849857D-06. Linear search not attempted -- option 19 set. TrRot= -0.000142 0.000136 -0.000702 -1.078052 -0.000105 1.077853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.53135 0.00000 0.00000 -0.00604 -0.00693 4.52443 Y1 -3.33701 0.00002 0.00000 0.00191 0.00130 -3.33571 Z1 1.67601 -0.00001 0.00000 -0.00551 -0.00567 1.67033 X2 6.54510 -0.00003 0.00000 -0.00640 -0.00694 6.53816 Y2 -1.85108 0.00001 0.00000 0.00200 0.00089 -1.85019 Z2 0.70790 -0.00005 0.00000 -0.00568 -0.00588 0.70202 X3 2.23348 0.00000 0.00000 -0.00685 -0.00750 2.22598 Y3 -2.57687 0.00001 0.00000 0.00389 0.00359 -2.57328 Z3 0.07882 -0.00001 0.00000 -0.00313 -0.00348 0.07534 X4 3.15983 0.00001 0.00000 -0.00871 -0.00891 3.15092 Y4 -0.69319 -0.00004 0.00000 0.00811 0.00747 -0.68572 Z4 -1.54083 0.00001 0.00000 0.00115 0.00067 -1.54017 X5 -2.15277 0.00001 0.00000 -0.01123 -0.01151 -2.16429 Y5 -0.74349 0.00000 0.00000 -0.00350 -0.00295 -0.74644 Z5 -0.22768 0.00000 0.00000 0.00352 0.00278 -0.22490 X6 -4.49865 -0.00004 0.00000 -0.01080 -0.01110 -4.50975 Y6 -0.52409 -0.00004 0.00000 -0.01051 -0.00939 -0.53348 Z6 1.00526 -0.00002 0.00000 0.00583 0.00495 1.01022 X7 -2.66646 -0.00002 0.00000 -0.00983 -0.01040 -2.67686 Y7 -2.70453 0.00002 0.00000 -0.00172 -0.00126 -2.70579 Z7 -2.29152 0.00002 0.00000 0.00184 0.00126 -2.29026 X8 -4.45138 0.00000 0.00000 -0.00161 -0.00256 -4.45394 Y8 -4.29088 0.00000 0.00000 -0.00945 -0.00853 -4.29941 Z8 -1.07866 0.00001 0.00000 0.00373 0.00321 -1.07546 X9 -0.37371 0.00001 0.00000 -0.00716 -0.00797 -0.38168 Y9 -4.16601 -0.00001 0.00000 0.00681 0.00673 -4.15928 Z9 -3.19528 0.00000 0.00000 -0.00474 -0.00507 -3.20036 X10 1.38751 -0.00001 0.00000 -0.00491 -0.00593 1.38158 Y10 -4.73458 0.00003 0.00000 0.00558 0.00532 -4.72926 Z10 -1.24997 0.00001 0.00000 -0.00728 -0.00748 -1.25744 X11 6.45576 -0.00001 0.00000 -0.01182 -0.01238 6.44338 Y11 -3.06312 0.00003 0.00000 0.01354 0.01205 -3.05108 Z11 -3.72662 0.00000 0.00000 -0.00864 -0.00874 -3.73536 X12 7.08484 0.00001 0.00000 -0.00828 -0.00802 7.07682 Y12 1.44329 0.00002 0.00000 0.00911 0.00762 1.45091 Z12 -2.33713 0.00000 0.00000 0.00292 0.00244 -2.33470 X13 5.84078 -0.00001 0.00000 -0.00913 -0.00940 5.83138 Y13 -1.06053 -0.00001 0.00000 0.00827 0.00708 -1.05346 Z13 -1.74625 0.00000 0.00000 -0.00265 -0.00296 -1.74922 X14 -6.01931 0.00000 0.00000 -0.00287 -0.00357 -6.02288 Y14 -2.69255 -0.00001 0.00000 -0.01794 -0.01656 -2.70912 Z14 0.39812 0.00000 0.00000 0.01179 0.01104 0.40916 X15 -8.29499 -0.00001 0.00000 -0.01379 -0.01424 -8.30924 Y15 -1.79550 0.00001 0.00000 -0.02816 -0.02647 -1.82197 Z15 -1.11777 0.00000 0.00000 0.02243 0.02148 -1.09629 X16 -6.74694 -0.00001 0.00000 0.01471 0.01361 -6.73333 Y16 -4.08619 -0.00001 0.00000 -0.02337 -0.02163 -4.10782 Z16 2.78808 0.00000 0.00000 0.01415 0.01350 2.80158 X17 4.26911 0.00000 0.00000 -0.00450 -0.00540 4.26371 Y17 -2.88372 0.00000 0.00000 0.00036 -0.00001 -2.88373 Z17 3.66422 -0.00001 0.00000 -0.00501 -0.00523 3.65899 X18 4.88829 -0.00001 0.00000 -0.00685 -0.00813 4.88016 Y18 -5.35795 0.00000 0.00000 0.00202 0.00132 -5.35663 Z18 1.44699 0.00000 0.00000 -0.00745 -0.00741 1.43957 X19 -1.62005 0.00001 0.00000 -0.01583 -0.01571 -1.63576 Y19 1.07141 -0.00005 0.00000 -0.00120 -0.00084 1.07057 Z19 -1.03872 0.00000 0.00000 0.00559 0.00471 -1.03401 X20 -3.53126 0.00001 0.00000 -0.01651 -0.01681 -3.54807 Y20 -1.78233 -0.00001 0.00000 -0.00205 -0.00157 -1.78390 Z20 -3.93592 0.00000 0.00000 0.00518 0.00446 -3.93145 X21 -0.96977 -0.00001 0.00000 -0.00313 -0.00426 -0.97403 Y21 -5.97434 -0.00001 0.00000 0.00766 0.00762 -5.96672 Z21 -3.97764 -0.00001 0.00000 -0.00979 -0.00999 -3.98762 X22 0.56117 0.00000 0.00000 -0.01090 -0.01142 0.54975 Y22 -3.07407 0.00000 0.00000 0.01369 0.01328 -3.06078 Z22 -4.68066 0.00000 0.00000 -0.00208 -0.00247 -4.68313 X23 5.77922 0.00001 0.00000 -0.01347 -0.01382 5.76540 Y23 -2.44702 -0.00002 0.00000 0.01885 0.01732 -2.42970 Z23 -5.57633 0.00005 0.00000 -0.00603 -0.00622 -5.58255 X24 5.56066 0.00001 0.00000 -0.01169 -0.01263 5.54803 Y24 -4.85927 0.00001 0.00000 0.01251 0.01123 -4.84804 Z24 -3.26441 -0.00001 0.00000 -0.01298 -0.01296 -3.27737 X25 8.49925 -0.00004 0.00000 -0.01221 -0.01282 8.48643 Y25 -3.32888 0.00001 0.00000 0.01336 0.01145 -3.31743 Z25 -3.82085 0.00001 0.00000 -0.01149 -0.01146 -3.83231 X26 6.33800 0.00001 0.00000 -0.01405 -0.01355 6.32445 Y26 2.19650 -0.00002 0.00000 0.01759 0.01608 2.21258 Z26 -4.10571 0.00004 0.00000 0.00899 0.00840 -4.09732 X27 9.11835 -0.00002 0.00000 -0.00946 -0.00924 9.10911 Y27 1.17446 0.00001 0.00000 0.00751 0.00559 1.18005 Z27 -2.54558 0.00001 0.00000 -0.00588 -0.00624 -2.55182 X28 6.76196 0.00003 0.00000 -0.00032 0.00014 6.76211 Y28 2.80342 -0.00004 0.00000 0.00279 0.00150 2.80492 Z28 -0.82366 -0.00003 0.00000 0.01022 0.00959 -0.81407 X29 -9.38977 0.00000 0.00000 -0.01525 -0.01549 -9.40525 Y29 -0.44750 -0.00001 0.00000 -0.03366 -0.03165 -0.47915 Z29 -0.00338 -0.00001 0.00000 0.02764 0.02652 0.02314 X30 -9.50348 -0.00001 0.00000 -0.00841 -0.00915 -9.51264 Y30 -3.39710 -0.00001 0.00000 -0.03369 -0.03180 -3.42890 Z30 -1.59976 0.00000 0.00000 0.02747 0.02661 -1.57315 X31 -7.68963 0.00000 0.00000 -0.02567 -0.02585 -7.71548 Y31 -0.86182 0.00000 0.00000 -0.02501 -0.02360 -0.88541 Z31 -2.85538 0.00001 0.00000 0.01998 0.01897 -2.83640 X32 -7.91307 0.00000 0.00000 0.01200 0.01109 -7.90198 Y32 -2.87046 -0.00001 0.00000 -0.03090 -0.02882 -2.89929 Z32 3.97959 -0.00001 0.00000 0.01922 0.01840 3.99799 X33 -5.03272 0.00006 0.00000 0.02215 0.02090 -5.01182 Y33 -4.60326 0.00000 0.00000 -0.01316 -0.01167 -4.61493 Z33 3.80297 0.00002 0.00000 0.00689 0.00637 3.80933 X34 -7.82751 0.00000 0.00000 0.02295 0.02153 -7.80598 Y34 -5.78025 0.00000 0.00000 -0.02950 -0.02759 -5.80784 Z34 2.31687 0.00000 0.00000 0.01744 0.01689 2.33376 X35 -0.69861 -0.00004 0.00000 -0.00262 -0.00357 -0.70219 Y35 -3.20758 0.00000 0.00000 -0.00458 -0.00399 -3.21157 Z35 3.44211 -0.00001 0.00000 -0.00127 -0.00171 3.44040 X36 2.69851 0.00000 0.00000 -0.01100 -0.01071 2.68780 Y36 3.02669 0.00001 0.00000 0.00005 -0.00003 3.02666 Z36 3.41461 0.00000 0.00000 0.01770 0.01685 3.43146 X37 3.88145 0.00000 0.00000 0.00690 0.00717 3.88862 Y37 2.53125 0.00003 0.00000 0.00408 0.00362 2.53487 Z37 1.82641 0.00010 0.00000 0.02888 0.02813 1.85455 X38 0.52512 -0.00001 0.00000 -0.01057 -0.01000 0.51513 Y38 4.38639 0.00000 0.00000 -0.00315 -0.00283 4.38356 Z38 3.12261 -0.00004 0.00000 0.00045 -0.00063 3.12198 X39 -0.06804 0.00002 0.00000 -0.00700 -0.00755 -0.07559 Y39 -1.63672 0.00000 0.00000 -0.00163 -0.00134 -1.63806 Z39 1.57942 -0.00004 0.00000 -0.00023 -0.00078 1.57864 X40 0.43741 0.00002 0.00000 -0.00767 -0.00799 0.42943 Y40 0.01170 0.00005 0.00000 -0.00312 -0.00274 0.00896 Z40 3.64399 0.00000 0.00000 0.00133 0.00064 3.64464 X41 -0.54778 0.00004 0.00000 -0.02458 -0.02400 -0.57178 Y41 4.84237 -0.00002 0.00000 -0.00722 -0.00653 4.83584 Z41 4.81126 -0.00008 0.00000 -0.00740 -0.00858 4.80268 X42 -0.56057 -0.00007 0.00000 0.00767 0.00853 -0.55204 Y42 5.22210 0.00002 0.00000 0.00121 0.00152 5.22362 Z42 0.74057 -0.00007 0.00000 -0.00604 -0.00726 0.73331 X43 0.83994 -0.00006 0.00000 0.02240 0.02339 0.86333 Y43 5.29187 0.00005 0.00000 0.00016 -0.00001 5.29186 Z43 -1.50872 -0.00002 0.00000 0.00363 0.00248 -1.50625 X44 -3.12174 0.00006 0.00000 0.01059 0.01159 -3.11014 Y44 5.89063 0.00000 0.00000 0.01017 0.01098 5.90161 Z44 0.67566 -0.00013 0.00000 -0.02195 -0.02335 0.65231 X45 -0.31226 -0.00004 0.00000 0.03963 0.04087 -0.27140 Y45 5.95113 -0.00001 0.00000 0.00776 0.00760 5.95873 Z45 -3.76491 0.00014 0.00000 -0.00253 -0.00380 -3.76871 X46 2.82966 -0.00016 0.00000 0.02030 0.02119 2.85085 Y46 4.81878 0.00004 0.00000 -0.00619 -0.00676 4.81202 Z46 -1.49470 -0.00002 0.00000 0.01566 0.01466 -1.48004 X47 -4.27467 0.00011 0.00000 0.02793 0.02918 -4.24549 Y47 6.53662 0.00001 0.00000 0.01884 0.01967 6.55629 Z47 -1.58825 0.00003 0.00000 -0.02795 -0.02947 -1.61772 X48 -4.21538 0.00007 0.00000 -0.00061 0.00030 -4.21508 Y48 5.84696 0.00000 0.00000 0.01137 0.01257 5.85953 Z48 2.40827 -0.00010 0.00000 -0.02926 -0.03071 2.37756 X49 -2.87467 0.00005 0.00000 0.04252 0.04388 -2.83079 Y49 6.55675 -0.00002 0.00000 0.01749 0.01783 6.57458 Z49 -3.81337 0.00008 0.00000 -0.01845 -0.01990 -3.83327 X50 0.78526 -0.00007 0.00000 0.05109 0.05241 0.83767 Y50 5.99329 -0.00001 0.00000 0.00667 0.00613 5.99942 Z50 -5.49334 0.00011 0.00000 0.00499 0.00377 -5.48957 X51 -6.26462 0.00014 0.00000 0.03024 0.03158 -6.23304 Y51 7.01860 -0.00003 0.00000 0.02658 0.02781 7.04641 Z51 -1.62025 0.00000 0.00000 -0.04012 -0.04178 -1.66203 X52 -3.77314 0.00007 0.00000 0.05622 0.05776 -3.71538 Y52 7.05928 -0.00004 0.00000 0.02402 0.02438 7.08366 Z52 -5.58438 0.00013 0.00000 -0.02329 -0.02483 -5.60921 X53 3.48207 -0.00012 0.00000 -0.02981 -0.02967 3.45239 Y53 2.73255 0.00003 0.00000 -0.00093 -0.00100 2.73155 Z53 5.27775 -0.00012 0.00000 0.02611 0.02533 5.30308 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.057764 0.001800 NO RMS Displacement 0.016064 0.001200 NO Predicted change in Energy=-4.008861D-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 2.494295 -1.655443 1.064986 2 8 0 3.543831 -0.751999 0.751404 3 6 0 1.336256 -1.232002 0.151655 4 8 0 1.830320 -0.113151 -0.535507 5 6 0 -1.025437 -0.396659 -0.134325 6 8 0 -2.327060 -0.435990 0.399164 7 6 0 -1.118281 -1.314899 -1.355533 8 8 0 -2.051526 -2.282496 -0.906569 9 6 0 0.188038 -1.947889 -1.793181 10 8 0 1.040339 -2.308871 -0.715235 11 6 0 3.758847 -1.113870 -1.645056 12 6 0 3.851344 1.182881 -0.618556 13 6 0 3.263190 -0.206941 -0.523098 14 6 0 -3.009786 -1.589447 -0.121625 15 6 0 -4.170635 -1.105656 -0.980255 16 6 0 -3.448091 -2.492396 1.011753 17 1 0 2.241889 -1.548263 2.117835 18 1 0 2.769473 -2.690144 0.846621 19 1 0 -0.776832 0.623115 -0.424715 20 1 0 -1.530097 -0.758988 -2.207686 21 1 0 -0.015627 -2.867123 -2.341045 22 1 0 0.708958 -1.250925 -2.456061 23 1 0 3.470172 -0.696805 -2.612036 24 1 0 3.334056 -2.113482 -1.556825 25 1 0 4.847370 -1.181858 -1.602147 26 1 0 3.514071 1.665983 -1.537155 27 1 0 4.940323 1.119528 -0.639368 28 1 0 3.559378 1.790173 0.238524 29 1 0 -4.852932 -0.504886 -0.375461 30 1 0 -4.718358 -1.958357 -1.386716 31 1 0 -3.808292 -0.488805 -1.805162 32 1 0 -4.167256 -1.969124 1.645212 33 1 0 -2.573939 -2.764581 1.601721 34 1 0 -3.924015 -3.390270 0.611629 35 8 0 -0.344397 -1.866903 1.719563 36 6 0 1.200249 1.515736 2.255651 37 1 0 1.927850 1.392795 1.466137 38 6 0 0.022209 2.176541 2.056049 39 6 0 0.016990 -0.907381 0.869495 40 8 0 0.117708 -0.153287 2.072616 41 1 0 -0.649158 2.276079 2.903676 42 6 0 -0.452552 2.728896 0.797556 43 6 0 0.399228 2.947185 -0.294968 44 6 0 -1.818600 3.007129 0.657791 45 6 0 -0.110685 3.398789 -1.501010 46 1 0 1.460608 2.757878 -0.202887 47 6 0 -2.327998 3.452776 -0.552950 48 1 0 -2.482845 2.844000 1.499246 49 6 0 -1.475857 3.643373 -1.635830 50 1 0 0.555569 3.561053 -2.340032 51 1 0 -3.388894 3.648583 -0.653913 52 1 0 -1.872353 3.990510 -2.583030 53 1 0 1.520822 1.271143 3.258861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468461 0.2055581 0.1504981 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 2915.0146331495 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 = 2914.9613881324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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= 0.999976 -0.001167 0.000685 0.006866 Ang= -0.80 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= 31765548. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3238. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3229 1998. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3238. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 2065 1726. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439269 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000002423 -0.000011410 0.000004524 2 8 0.000021513 0.000002270 0.000004409 3 6 -0.000008503 -0.000009382 0.000002930 4 8 -0.000009138 -0.000025177 -0.000028209 5 6 0.000004367 0.000005740 0.000003325 6 8 0.000016486 0.000005959 0.000008200 7 6 -0.000007352 -0.000002164 0.000005464 8 8 -0.000015563 -0.000004233 0.000005653 9 6 -0.000001602 0.000005926 0.000003818 10 8 -0.000004116 0.000008751 -0.000000960 11 6 -0.000008905 0.000016229 0.000018055 12 6 -0.000001414 0.000036806 -0.000014630 13 6 0.000005066 -0.000005393 -0.000013818 14 6 0.000007802 -0.000012894 -0.000001194 15 6 0.000008957 0.000012028 -0.000006466 16 6 0.000011805 0.000020755 -0.000008072 17 1 -0.000004676 0.000002840 0.000014604 18 1 0.000000612 0.000001453 0.000005086 19 1 -0.000022651 0.000047890 -0.000005227 20 1 0.000000701 -0.000004409 0.000000323 21 1 -0.000002533 0.000001107 -0.000002647 22 1 -0.000001523 -0.000006550 0.000008284 23 1 -0.000007977 0.000008601 -0.000021408 24 1 -0.000007783 -0.000009717 0.000008809 25 1 0.000042585 -0.000006174 -0.000002328 26 1 0.000017663 -0.000016582 0.000041149 27 1 -0.000013917 0.000011631 0.000004587 28 1 0.000004951 -0.000038136 -0.000030495 29 1 0.000010662 -0.000005303 -0.000008085 30 1 -0.000008284 -0.000013236 -0.000007227 31 1 -0.000006431 -0.000004276 0.000011122 32 1 0.000013345 -0.000005768 -0.000012341 33 1 -0.000018204 -0.000001024 0.000005056 34 1 -0.000004215 -0.000007332 -0.000006525 35 8 0.000025487 -0.000006533 0.000012297 36 6 0.000226533 -0.000115244 0.000087455 37 1 -0.000199572 0.000069822 0.000288410 38 6 -0.000014232 0.000034087 0.000011631 39 6 0.000003717 0.000004725 -0.000030531 40 8 0.000002615 0.000013873 0.000017911 41 1 0.000032138 -0.000015115 -0.000094750 42 6 -0.000054292 -0.000001925 -0.000003679 43 6 -0.000044305 0.000012292 -0.000033470 44 6 0.000024113 -0.000019144 -0.000070853 45 6 -0.000048669 0.000000382 0.000076428 46 1 -0.000062792 0.000014950 -0.000004693 47 6 0.000050591 0.000004800 0.000038543 48 1 0.000024372 -0.000001732 -0.000036506 49 6 0.000044117 -0.000013777 0.000024300 50 1 -0.000027346 -0.000003213 0.000044897 51 1 0.000078129 -0.000018425 0.000007861 52 1 0.000045107 -0.000025454 0.000077403 53 1 -0.000115015 0.000066806 -0.000398421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398421 RMS 0.000053862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13993 0.00016 0.00032 0.00039 0.00069 Eigenvalues --- 0.00090 0.00114 0.00137 0.00153 0.00183 Eigenvalues --- 0.00200 0.00232 0.00259 0.00294 0.00390 Eigenvalues --- 0.00435 0.00498 0.00653 0.00715 0.00791 Eigenvalues --- 0.00865 0.00938 0.01167 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02017 0.02576 Eigenvalues --- 0.02664 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03540 0.03701 0.04159 0.04483 0.04621 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05498 0.05631 0.05801 0.05910 0.05936 Eigenvalues --- 0.06259 0.06477 0.06571 0.06731 0.07048 Eigenvalues --- 0.07223 0.07410 0.07670 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10318 0.10500 0.10606 0.10720 0.11216 Eigenvalues --- 0.11511 0.11795 0.12028 0.12314 0.12699 Eigenvalues --- 0.13138 0.13313 0.13810 0.14688 0.15004 Eigenvalues --- 0.15563 0.16731 0.17822 0.18482 0.18556 Eigenvalues --- 0.19569 0.19777 0.20559 0.20782 0.21191 Eigenvalues --- 0.21941 0.22360 0.23184 0.23577 0.24441 Eigenvalues --- 0.24892 0.26261 0.26981 0.29972 0.32439 Eigenvalues --- 0.33276 0.36444 0.37681 0.37931 0.42213 Eigenvalues --- 0.43959 0.45988 0.46223 0.49247 0.49668 Eigenvalues --- 0.50354 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60066 0.61579 0.63067 0.63129 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78508 0.78743 0.79253 0.80469 Eigenvalues --- 0.80983 0.83743 0.83829 0.84585 0.84872 Eigenvalues --- 0.85625 0.85738 0.86840 0.87513 0.88457 Eigenvalues --- 0.89548 0.90098 0.91378 0.93520 0.94402 Eigenvalues --- 1.01130 1.01892 1.04250 1.10616 1.14358 Eigenvalues --- 1.28330 1.30628 1.32460 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73452 -0.36944 0.34294 -0.23164 0.19654 Z35 X38 X36 Y38 Z40 1 -0.16831 -0.14424 -0.12075 -0.11010 -0.10713 RFO step: Lambda0=8.947851210D-10 Lambda=-2.34206637D-06. Linear search not attempted -- option 19 set. TrRot= 0.000001 0.000001 0.000114 0.000018 0.000006 0.000018 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52443 0.00000 0.00000 0.00043 0.00057 4.52499 Y1 -3.33571 -0.00001 0.00000 -0.00129 -0.00112 -3.33684 Z1 1.67033 0.00000 0.00000 0.00164 0.00173 1.67206 X2 6.53816 0.00002 0.00000 0.00123 0.00130 6.53946 Y2 -1.85019 0.00000 0.00000 -0.00218 -0.00194 -1.85213 Z2 0.70202 0.00000 0.00000 0.00186 0.00193 0.70395 X3 2.22598 -0.00001 0.00000 0.00122 0.00131 2.22729 Y3 -2.57328 -0.00001 0.00000 -0.00131 -0.00123 -2.57451 Z3 0.07534 0.00000 0.00000 0.00045 0.00055 0.07589 X4 3.15092 -0.00001 0.00000 0.00247 0.00249 3.15341 Y4 -0.68572 -0.00003 0.00000 -0.00290 -0.00279 -0.68850 Z4 -1.54017 -0.00003 0.00000 -0.00067 -0.00057 -1.54074 X5 -2.16429 0.00000 0.00000 0.00132 0.00134 -2.16294 Y5 -0.74644 0.00001 0.00000 0.00016 0.00008 -0.74637 Z5 -0.22490 0.00000 0.00000 -0.00054 -0.00042 -0.22532 X6 -4.50975 0.00002 0.00000 0.00141 0.00143 -4.50832 Y6 -0.53348 0.00001 0.00000 -0.00003 -0.00020 -0.53367 Z6 1.01022 0.00001 0.00000 -0.00030 -0.00016 1.01005 X7 -2.67686 -0.00001 0.00000 0.00157 0.00165 -2.67520 Y7 -2.70579 0.00000 0.00000 -0.00032 -0.00041 -2.70621 Z7 -2.29026 0.00001 0.00000 -0.00033 -0.00020 -2.29046 X8 -4.45394 -0.00002 0.00000 0.00105 0.00120 -4.45274 Y8 -4.29941 0.00000 0.00000 0.00017 0.00000 -4.29941 Z8 -1.07546 0.00001 0.00000 -0.00049 -0.00035 -1.07580 X9 -0.38168 0.00000 0.00000 0.00134 0.00148 -0.38020 Y9 -4.15928 0.00001 0.00000 -0.00126 -0.00127 -4.16055 Z9 -3.20036 0.00000 0.00000 0.00070 0.00081 -3.19954 X10 1.38158 0.00000 0.00000 0.00048 0.00065 1.38223 Y10 -4.72926 0.00001 0.00000 -0.00152 -0.00147 -4.73073 Z10 -1.25744 0.00000 0.00000 0.00140 0.00151 -1.25593 X11 6.44338 -0.00001 0.00000 0.00364 0.00373 6.44711 Y11 -3.05108 0.00002 0.00000 -0.00389 -0.00365 -3.05473 Z11 -3.73536 0.00002 0.00000 0.00230 0.00238 -3.73298 X12 7.07682 0.00000 0.00000 0.00286 0.00280 7.07961 Y12 1.45091 0.00004 0.00000 -0.00323 -0.00297 1.44794 Z12 -2.33470 -0.00001 0.00000 0.00109 0.00117 -2.33353 X13 5.83138 0.00001 0.00000 0.00266 0.00269 5.83407 Y13 -1.05346 -0.00001 0.00000 -0.00314 -0.00292 -1.05638 Z13 -1.74922 -0.00001 0.00000 0.00114 0.00122 -1.74799 X14 -6.02288 0.00001 0.00000 0.00079 0.00089 -6.02198 Y14 -2.70912 -0.00001 0.00000 0.00075 0.00053 -2.70858 Z14 0.40916 0.00000 0.00000 -0.00165 -0.00150 0.40766 X15 -8.30924 0.00001 0.00000 0.00227 0.00233 -8.30690 Y15 -1.82197 0.00001 0.00000 0.00177 0.00147 -1.82050 Z15 -1.09629 -0.00001 0.00000 -0.00333 -0.00316 -1.09945 X16 -6.73333 0.00001 0.00000 -0.00171 -0.00154 -6.73487 Y16 -4.10782 0.00002 0.00000 0.00106 0.00082 -4.10700 Z16 2.80158 -0.00001 0.00000 -0.00233 -0.00218 2.79940 X17 4.26371 0.00000 0.00000 -0.00023 -0.00010 4.26361 Y17 -2.88373 0.00000 0.00000 -0.00041 -0.00026 -2.88398 Z17 3.65899 0.00001 0.00000 0.00139 0.00148 3.66047 X18 4.88016 0.00000 0.00000 -0.00003 0.00017 4.88033 Y18 -5.35663 0.00000 0.00000 -0.00149 -0.00131 -5.35794 Z18 1.43957 0.00001 0.00000 0.00263 0.00272 1.44229 X19 -1.63576 -0.00002 0.00000 0.00067 0.00062 -1.63513 Y19 1.07057 0.00005 0.00000 0.00047 0.00041 1.07097 Z19 -1.03401 -0.00001 0.00000 -0.00054 -0.00042 -1.03443 X20 -3.54807 0.00000 0.00000 0.00222 0.00226 -3.54581 Y20 -1.78390 0.00000 0.00000 -0.00067 -0.00080 -1.78470 Z20 -3.93145 0.00000 0.00000 -0.00084 -0.00071 -3.93216 X21 -0.97403 0.00000 0.00000 0.00082 0.00102 -0.97301 Y21 -5.96672 0.00000 0.00000 -0.00118 -0.00121 -5.96793 Z21 -3.98762 0.00000 0.00000 0.00090 0.00102 -3.98661 X22 0.54975 0.00000 0.00000 0.00228 0.00237 0.55212 Y22 -3.06078 -0.00001 0.00000 -0.00201 -0.00199 -3.06277 Z22 -4.68313 0.00001 0.00000 0.00080 0.00091 -4.68222 X23 5.76540 -0.00001 0.00000 0.00412 0.00418 5.76958 Y23 -2.42970 0.00001 0.00000 -0.00477 -0.00456 -2.43426 Z23 -5.58255 -0.00002 0.00000 0.00174 0.00183 -5.58072 X24 5.54803 -0.00001 0.00000 0.00358 0.00374 5.55178 Y24 -4.84804 -0.00001 0.00000 -0.00377 -0.00357 -4.85161 Z24 -3.27737 0.00001 0.00000 0.00292 0.00300 -3.27437 X25 8.48643 0.00004 0.00000 0.00381 0.00391 8.49034 Y25 -3.31743 -0.00001 0.00000 -0.00376 -0.00345 -3.32088 Z25 -3.83231 0.00000 0.00000 0.00306 0.00313 -3.82919 X26 6.32445 0.00002 0.00000 0.00476 0.00466 6.32911 Y26 2.21258 -0.00002 0.00000 -0.00440 -0.00417 2.20841 Z26 -4.09732 0.00004 0.00000 -0.00004 0.00004 -4.09727 X27 9.10911 -0.00001 0.00000 0.00313 0.00308 9.11218 Y27 1.18005 0.00001 0.00000 -0.00276 -0.00243 1.17763 Z27 -2.55182 0.00000 0.00000 0.00365 0.00371 -2.54811 X28 6.76211 0.00000 0.00000 0.00066 0.00055 6.76266 Y28 2.80492 -0.00004 0.00000 -0.00266 -0.00241 2.80251 Z28 -0.81407 -0.00003 0.00000 -0.00006 0.00002 -0.81406 X29 -9.40525 0.00001 0.00000 0.00193 0.00195 -9.40330 Y29 -0.47915 -0.00001 0.00000 0.00199 0.00165 -0.47750 Z29 0.02314 -0.00001 0.00000 -0.00400 -0.00383 0.01931 X30 -9.51264 -0.00001 0.00000 0.00209 0.00221 -9.51043 Y30 -3.42890 -0.00001 0.00000 0.00221 0.00186 -3.42704 Z30 -1.57315 -0.00001 0.00000 -0.00453 -0.00437 -1.57752 X31 -7.71548 -0.00001 0.00000 0.00383 0.00385 -7.71163 Y31 -0.88541 0.00000 0.00000 0.00186 0.00158 -0.88383 Z31 -2.83640 0.00001 0.00000 -0.00269 -0.00253 -2.83893 X32 -7.90198 0.00001 0.00000 -0.00166 -0.00153 -7.90351 Y32 -2.89929 -0.00001 0.00000 0.00176 0.00147 -2.89781 Z32 3.99799 -0.00001 0.00000 -0.00309 -0.00293 3.99506 X33 -5.01182 -0.00002 0.00000 -0.00297 -0.00278 -5.01460 Y33 -4.61493 0.00000 0.00000 -0.00036 -0.00054 -4.61547 Z33 3.80933 0.00001 0.00000 -0.00096 -0.00082 3.80852 X34 -7.80598 0.00000 0.00000 -0.00256 -0.00234 -7.80832 Y34 -5.80784 -0.00001 0.00000 0.00183 0.00155 -5.80629 Z34 2.33376 -0.00001 0.00000 -0.00328 -0.00312 2.33064 X35 -0.70219 0.00003 0.00000 0.00101 0.00115 -0.70104 Y35 -3.21157 -0.00001 0.00000 0.00115 0.00112 -3.21044 Z35 3.44040 0.00001 0.00000 0.00043 0.00055 3.44094 X36 2.68780 0.00023 0.00000 0.00057 0.00048 2.68828 Y36 3.02666 -0.00012 0.00000 0.00002 0.00012 3.02678 Z36 3.43146 0.00009 0.00000 -0.00675 -0.00665 3.42481 X37 3.88862 -0.00020 0.00000 -0.00622 -0.00630 3.88232 Y37 2.53487 0.00007 0.00000 -0.00208 -0.00193 2.53294 Z37 1.85455 0.00029 0.00000 -0.00943 -0.00934 1.84520 X38 0.51513 -0.00001 0.00000 0.00156 0.00142 0.51654 Y38 4.38356 0.00003 0.00000 0.00235 0.00237 4.38593 Z38 3.12198 0.00001 0.00000 -0.00177 -0.00166 3.12032 X39 -0.07559 0.00000 0.00000 0.00127 0.00134 -0.07425 Y39 -1.63806 0.00000 0.00000 0.00036 0.00036 -1.63770 Z39 1.57864 -0.00003 0.00000 -0.00034 -0.00022 1.57841 X40 0.42943 0.00000 0.00000 0.00113 0.00115 0.43057 Y40 0.00896 0.00001 0.00000 0.00061 0.00063 0.00959 Z40 3.64464 0.00002 0.00000 -0.00070 -0.00059 3.64405 X41 -0.57178 0.00003 0.00000 0.00571 0.00557 -0.56622 Y41 4.83584 -0.00002 0.00000 0.00476 0.00474 4.84058 Z41 4.80268 -0.00009 0.00000 -0.00016 -0.00005 4.80264 X42 -0.55204 -0.00005 0.00000 -0.00235 -0.00254 -0.55458 Y42 5.22362 0.00000 0.00000 0.00147 0.00145 5.22507 Z42 0.73331 0.00000 0.00000 0.00003 0.00015 0.73346 X43 0.86333 -0.00004 0.00000 -0.00570 -0.00590 0.85743 Y43 5.29186 0.00001 0.00000 0.00055 0.00058 5.29244 Z43 -1.50625 -0.00003 0.00000 -0.00195 -0.00184 -1.50809 X44 -3.11014 0.00002 0.00000 -0.00186 -0.00207 -3.11221 Y44 5.90161 -0.00002 0.00000 0.00285 0.00274 5.90435 Z44 0.65231 -0.00007 0.00000 0.00390 0.00403 0.65635 X45 -0.27140 -0.00005 0.00000 -0.00854 -0.00878 -0.28018 Y45 5.95873 0.00000 0.00000 0.00143 0.00142 5.96015 Z45 -3.76871 0.00008 0.00000 0.00007 0.00019 -3.76852 X46 2.85085 -0.00006 0.00000 -0.00603 -0.00621 2.84464 Y46 4.81202 0.00001 0.00000 -0.00053 -0.00043 4.81159 Z46 -1.48004 0.00000 0.00000 -0.00501 -0.00491 -1.48495 X47 -4.24549 0.00005 0.00000 -0.00458 -0.00483 -4.25032 Y47 6.55629 0.00000 0.00000 0.00404 0.00389 6.56018 Z47 -1.61772 0.00004 0.00000 0.00593 0.00607 -1.61165 X48 -4.21508 0.00002 0.00000 0.00075 0.00055 -4.21453 Y48 5.85953 0.00000 0.00000 0.00355 0.00340 5.86293 Z48 2.37756 -0.00004 0.00000 0.00544 0.00557 2.38314 X49 -2.83079 0.00004 0.00000 -0.00794 -0.00820 -2.83899 Y49 6.57458 -0.00001 0.00000 0.00333 0.00323 6.57781 Z49 -3.83327 0.00002 0.00000 0.00403 0.00416 -3.82911 X50 0.83767 -0.00003 0.00000 -0.01114 -0.01139 0.82629 Y50 5.99942 0.00000 0.00000 0.00079 0.00082 6.00024 Z50 -5.48957 0.00004 0.00000 -0.00144 -0.00133 -5.49090 X51 -6.23304 0.00008 0.00000 -0.00410 -0.00437 -6.23741 Y51 7.04641 -0.00002 0.00000 0.00553 0.00530 7.05171 Z51 -1.66203 0.00001 0.00000 0.00896 0.00911 -1.65292 X52 -3.71538 0.00005 0.00000 -0.01004 -0.01033 -3.72571 Y52 7.08366 -0.00003 0.00000 0.00425 0.00412 7.08778 Z52 -5.60921 0.00008 0.00000 0.00563 0.00577 -5.60345 X53 3.45239 -0.00012 0.00000 0.00718 0.00711 3.45950 Y53 2.73155 0.00007 0.00000 0.00120 0.00133 2.73288 Z53 5.30308 -0.00040 0.00000 -0.01101 -0.01092 5.29216 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.011388 0.001800 NO RMS Displacement 0.003314 0.001200 NO Predicted change in Energy=-1.178513D-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 2.499974 -1.647841 1.065822 2 8 0 3.547001 -0.741627 0.751783 3 6 0 1.340866 -1.228342 0.152003 4 8 0 1.831991 -0.108899 -0.536289 5 6 0 -1.023497 -0.399799 -0.134204 6 8 0 -2.324830 -0.443193 0.399700 7 6 0 -1.113537 -1.319034 -1.354956 8 8 0 -2.043882 -2.289189 -0.905514 9 6 0 0.194568 -1.948586 -1.792181 10 8 0 1.047770 -2.306662 -0.713979 11 6 0 3.763964 -1.104536 -1.644327 12 6 0 3.848990 1.193268 -0.619330 13 6 0 3.265177 -0.198345 -0.523212 14 6 0 -3.004276 -1.598537 -0.121208 15 6 0 -4.166026 -1.118078 -0.980505 16 6 0 -3.440750 -2.502340 1.012125 17 1 0 2.247084 -1.540625 2.118570 18 1 0 2.778116 -2.681921 0.848262 19 1 0 -0.778557 0.620794 -0.425038 20 1 0 -1.526925 -0.764884 -2.207478 21 1 0 -0.006573 -2.868652 -2.339581 22 1 0 0.713641 -1.250577 -2.455370 23 1 0 3.474069 -0.689164 -2.611714 24 1 0 3.342317 -2.105444 -1.555308 25 1 0 4.852756 -1.169013 -1.601214 26 1 0 3.511082 1.674472 -1.538590 27 1 0 4.938157 1.133479 -0.638973 28 1 0 3.554150 1.800238 0.236902 29 1 0 -4.850259 -0.519116 -0.376141 30 1 0 -4.711172 -1.972372 -1.387150 31 1 0 -3.805043 -0.500319 -1.805296 32 1 0 -4.161408 -1.980714 1.645194 33 1 0 -2.566283 -2.772391 1.602574 34 1 0 -3.914331 -3.401442 0.611940 35 8 0 -0.337624 -1.866731 1.720626 36 6 0 1.196515 1.520842 2.251289 37 1 0 1.920985 1.398762 1.459778 38 6 0 0.016517 2.178769 2.054494 39 6 0 0.020726 -0.906734 0.869695 40 8 0 0.119232 -0.151729 2.072334 41 1 0 -0.652973 2.277786 2.903427 42 6 0 -0.462381 2.728439 0.796584 43 6 0 0.386837 2.948561 -0.297475 44 6 0 -1.829325 3.002771 0.659141 45 6 0 -0.126399 3.398334 -1.502615 46 1 0 1.448857 2.762279 -0.207234 47 6 0 -2.341979 3.446754 -0.550670 48 1 0 -2.491596 2.838198 1.501782 49 6 0 -1.492324 3.639293 -1.635016 50 1 0 0.537890 3.562081 -2.342806 51 1 0 -3.403472 3.639753 -0.649776 52 1 0 -1.891344 3.985129 -2.581480 53 1 0 1.521717 1.278748 3.252709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468325 0.2055051 0.1504304 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 2914.8656316192 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 = 2914.8123991674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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 0.000182 -0.000108 -0.001607 Ang= 0.19 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= 31687500. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3243. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 3243 394. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3243. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 2836 788. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439356 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000003172 -0.000003138 0.000004028 2 8 0.000002922 -0.000002327 0.000004696 3 6 -0.000005306 0.000001307 -0.000001197 4 8 -0.000004436 0.000012053 -0.000001159 5 6 0.000000621 0.000001478 -0.000003011 6 8 -0.000002579 0.000001322 -0.000000824 7 6 -0.000000726 -0.000000652 0.000000753 8 8 0.000000595 -0.000002155 -0.000000726 9 6 -0.000000022 -0.000000475 0.000000594 10 8 0.000001232 -0.000004133 0.000001237 11 6 0.000002786 -0.000001047 -0.000002390 12 6 -0.000003937 -0.000003183 0.000001110 13 6 0.000003973 0.000002563 -0.000004701 14 6 0.000001099 0.000001000 0.000001204 15 6 -0.000001708 0.000000578 -0.000000632 16 6 -0.000001927 -0.000000391 -0.000000700 17 1 -0.000002404 -0.000001274 0.000001416 18 1 0.000000238 0.000000609 0.000001020 19 1 0.000001579 -0.000011879 0.000000116 20 1 -0.000000817 0.000000167 -0.000001576 21 1 -0.000000064 -0.000000731 -0.000000177 22 1 0.000000444 0.000000725 -0.000002463 23 1 0.000001983 -0.000001667 0.000000176 24 1 0.000000664 0.000000578 0.000000540 25 1 0.000000166 -0.000001272 0.000002862 26 1 -0.000002611 0.000002580 -0.000006699 27 1 0.000007921 -0.000001831 -0.000000242 28 1 0.000001657 0.000001611 0.000002063 29 1 -0.000000204 0.000000640 -0.000001100 30 1 -0.000000642 0.000000052 -0.000000977 31 1 0.000000381 -0.000000068 -0.000001091 32 1 -0.000000967 0.000000698 -0.000000317 33 1 0.000002837 0.000001154 0.000000513 34 1 -0.000000851 0.000000726 0.000000177 35 8 -0.000004936 -0.000010639 0.000004229 36 6 -0.000112157 0.000068569 -0.000060832 37 1 0.000110056 -0.000026394 -0.000114211 38 6 0.000012257 -0.000019000 -0.000015417 39 6 -0.000001402 0.000003440 0.000004099 40 8 0.000000996 0.000005855 -0.000006874 41 1 -0.000009269 0.000003796 0.000029458 42 6 -0.000024252 0.000012457 -0.000007636 43 6 -0.000002757 -0.000000487 -0.000004394 44 6 0.000013494 -0.000004336 0.000002999 45 6 -0.000017605 0.000002974 -0.000002184 46 1 -0.000012639 0.000005150 -0.000001742 47 6 -0.000006882 0.000003500 0.000004731 48 1 0.000000588 -0.000002054 0.000006856 49 6 0.000019322 -0.000004593 -0.000005464 50 1 -0.000003187 0.000000840 -0.000004877 51 1 0.000015158 -0.000005160 0.000002597 52 1 0.000002742 -0.000000914 -0.000001643 53 1 0.000015404 -0.000026620 0.000177785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177785 RMS 0.000023059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13993 0.00012 0.00033 0.00038 0.00069 Eigenvalues --- 0.00090 0.00115 0.00138 0.00153 0.00183 Eigenvalues --- 0.00203 0.00233 0.00259 0.00295 0.00394 Eigenvalues --- 0.00438 0.00507 0.00654 0.00722 0.00793 Eigenvalues --- 0.00866 0.00938 0.01167 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02018 0.02577 Eigenvalues --- 0.02670 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03541 0.03701 0.04159 0.04483 0.04621 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05498 0.05631 0.05802 0.05910 0.05936 Eigenvalues --- 0.06259 0.06477 0.06571 0.06731 0.07048 Eigenvalues --- 0.07223 0.07409 0.07670 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10318 0.10500 0.10606 0.10720 0.11216 Eigenvalues --- 0.11511 0.11795 0.12028 0.12315 0.12699 Eigenvalues --- 0.13138 0.13312 0.13810 0.14688 0.15004 Eigenvalues --- 0.15563 0.16732 0.17822 0.18482 0.18556 Eigenvalues --- 0.19573 0.19777 0.20559 0.20782 0.21192 Eigenvalues --- 0.21941 0.22360 0.23184 0.23578 0.24441 Eigenvalues --- 0.24892 0.26261 0.26981 0.29972 0.32444 Eigenvalues --- 0.33276 0.36444 0.37681 0.37931 0.42213 Eigenvalues --- 0.43959 0.45988 0.46223 0.49247 0.49671 Eigenvalues --- 0.50356 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60066 0.61579 0.63070 0.63129 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78508 0.78743 0.79253 0.80469 Eigenvalues --- 0.80983 0.83743 0.83829 0.84585 0.84872 Eigenvalues --- 0.85626 0.85739 0.86840 0.87513 0.88457 Eigenvalues --- 0.89548 0.90098 0.91378 0.93520 0.94402 Eigenvalues --- 1.01130 1.01892 1.04250 1.10615 1.14358 Eigenvalues --- 1.28332 1.30628 1.32461 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73450 -0.36946 0.34292 -0.23167 0.19653 Z35 X38 X36 Y38 Z40 1 -0.16833 -0.14426 -0.12076 -0.11013 -0.10712 RFO step: Lambda0=4.701079803D-11 Lambda=-1.16232093D-06. Linear search not attempted -- option 19 set. TrRot= -0.000004 0.000073 0.000013 -1.316892 0.000058 1.316953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52499 0.00000 0.00000 0.00134 0.00157 4.52656 Y1 -3.33684 0.00000 0.00000 0.00037 0.00062 -3.33621 Z1 1.67206 0.00000 0.00000 0.00203 0.00179 1.67385 X2 6.53946 0.00000 0.00000 0.00142 0.00154 6.54100 Y2 -1.85213 0.00000 0.00000 0.00040 0.00083 -1.85130 Z2 0.70395 0.00000 0.00000 0.00217 0.00198 0.70593 X3 2.22729 -0.00001 0.00000 0.00198 0.00214 2.22943 Y3 -2.57451 0.00000 0.00000 -0.00122 -0.00101 -2.57553 Z3 0.07589 0.00000 0.00000 0.00028 0.00011 0.07600 X4 3.15341 0.00000 0.00000 0.00281 0.00283 3.15624 Y4 -0.68850 0.00001 0.00000 -0.00302 -0.00267 -0.69118 Z4 -1.54074 0.00000 0.00000 -0.00146 -0.00153 -1.54227 X5 -2.16294 0.00000 0.00000 0.00320 0.00324 -2.15970 Y5 -0.74637 0.00000 0.00000 0.00024 0.00020 -0.74617 Z5 -0.22532 0.00000 0.00000 -0.00340 -0.00340 -0.22872 X6 -4.50832 0.00000 0.00000 0.00276 0.00280 -4.50551 Y6 -0.53367 0.00000 0.00000 0.00327 0.00301 -0.53066 Z6 1.01005 0.00000 0.00000 -0.00480 -0.00475 1.00530 X7 -2.67520 0.00000 0.00000 0.00302 0.00315 -2.67206 Y7 -2.70621 0.00000 0.00000 -0.00183 -0.00179 -2.70799 Z7 -2.29046 0.00000 0.00000 -0.00141 -0.00151 -2.29197 X8 -4.45274 0.00000 0.00000 0.00104 0.00128 -4.45147 Y8 -4.29941 0.00000 0.00000 0.00099 0.00085 -4.29855 Z8 -1.07580 0.00000 0.00000 -0.00061 -0.00078 -1.07658 X9 -0.38020 0.00000 0.00000 0.00254 0.00274 -0.37746 Y9 -4.16055 0.00000 0.00000 -0.00437 -0.00414 -4.16469 Z9 -3.19954 0.00000 0.00000 0.00134 0.00113 -3.19841 X10 1.38223 0.00000 0.00000 0.00204 0.00230 1.38454 Y10 -4.73073 0.00000 0.00000 -0.00252 -0.00229 -4.73302 Z10 -1.25593 0.00000 0.00000 0.00236 0.00209 -1.25385 X11 6.44711 0.00000 0.00000 0.00435 0.00447 6.45159 Y11 -3.05473 0.00000 0.00000 -0.00652 -0.00585 -3.06057 Z11 -3.73298 0.00000 0.00000 0.00427 0.00402 -3.72897 X12 7.07961 0.00000 0.00000 0.00319 0.00307 7.08268 Y12 1.44794 0.00000 0.00000 -0.00429 -0.00365 1.44429 Z12 -2.33353 0.00000 0.00000 -0.00286 -0.00287 -2.33640 X13 5.83407 0.00000 0.00000 0.00294 0.00297 5.83704 Y13 -1.05638 0.00000 0.00000 -0.00331 -0.00278 -1.05916 Z13 -1.74799 0.00000 0.00000 0.00056 0.00043 -1.74757 X14 -6.02198 0.00000 0.00000 0.00115 0.00131 -6.02067 Y14 -2.70858 0.00000 0.00000 0.00423 0.00392 -2.70467 Z14 0.40766 0.00000 0.00000 -0.00399 -0.00404 0.40362 X15 -8.30690 0.00000 0.00000 0.00357 0.00366 -8.30325 Y15 -1.82050 0.00000 0.00000 0.00489 0.00453 -1.81597 Z15 -1.09945 0.00000 0.00000 -0.00729 -0.00725 -1.10671 X16 -6.73487 0.00000 0.00000 -0.00269 -0.00241 -6.73727 Y16 -4.10700 0.00000 0.00000 0.00779 0.00730 -4.09970 Z16 2.79940 0.00000 0.00000 -0.00312 -0.00324 2.79616 X17 4.26361 0.00000 0.00000 0.00010 0.00032 4.26393 Y17 -2.88398 0.00000 0.00000 0.00147 0.00160 -2.88239 Z17 3.66047 0.00000 0.00000 0.00160 0.00139 3.66186 X18 4.88033 0.00000 0.00000 0.00204 0.00238 4.88271 Y18 -5.35794 0.00000 0.00000 0.00032 0.00061 -5.35733 Z18 1.44229 0.00000 0.00000 0.00347 0.00311 1.44540 X19 -1.63513 0.00000 0.00000 0.00497 0.00488 -1.63025 Y19 1.07097 -0.00001 0.00000 -0.00118 -0.00115 1.06983 Z19 -1.03443 0.00000 0.00000 -0.00527 -0.00517 -1.03960 X20 -3.54581 0.00000 0.00000 0.00462 0.00467 -3.54114 Y20 -1.78470 0.00000 0.00000 -0.00313 -0.00305 -1.78775 Z20 -3.93216 0.00000 0.00000 -0.00297 -0.00300 -3.93516 X21 -0.97301 0.00000 0.00000 0.00174 0.00204 -0.97097 Y21 -5.96793 0.00000 0.00000 -0.00520 -0.00496 -5.97289 Z21 -3.98661 0.00000 0.00000 0.00383 0.00352 -3.98309 X22 0.55212 0.00000 0.00000 0.00335 0.00346 0.55558 Y22 -3.06277 0.00000 0.00000 -0.00700 -0.00663 -3.06940 Z22 -4.68222 0.00000 0.00000 -0.00010 -0.00027 -4.68249 X23 5.76958 0.00000 0.00000 0.00657 0.00663 5.77621 Y23 -2.43426 0.00000 0.00000 -0.00937 -0.00863 -2.44289 Z23 -5.58072 0.00000 0.00000 0.00260 0.00239 -5.57833 X24 5.55178 0.00000 0.00000 0.00340 0.00365 5.55542 Y24 -4.85161 0.00000 0.00000 -0.00556 -0.00496 -4.85657 Z24 -3.27437 0.00000 0.00000 0.00610 0.00576 -3.26861 X25 8.49034 0.00000 0.00000 0.00434 0.00448 8.49482 Y25 -3.32088 0.00000 0.00000 -0.00716 -0.00636 -3.32724 Z25 -3.82919 0.00000 0.00000 0.00702 0.00672 -3.82247 X26 6.32911 0.00000 0.00000 0.00513 0.00493 6.33405 Y26 2.20841 0.00000 0.00000 -0.00803 -0.00734 2.20107 Z26 -4.09727 -0.00001 0.00000 -0.00528 -0.00523 -4.10251 X27 9.11218 0.00001 0.00000 0.00351 0.00340 9.11558 Y27 1.17763 0.00000 0.00000 -0.00443 -0.00366 1.17397 Z27 -2.54811 0.00000 0.00000 0.00006 0.00001 -2.54810 X28 6.76266 0.00000 0.00000 0.00123 0.00104 6.76370 Y28 2.80251 0.00000 0.00000 -0.00108 -0.00055 2.80195 Z28 -0.81406 0.00000 0.00000 -0.00617 -0.00610 -0.82015 X29 -9.40330 0.00000 0.00000 0.00391 0.00393 -9.39937 Y29 -0.47750 0.00000 0.00000 0.00734 0.00684 -0.47066 Z29 0.01931 0.00000 0.00000 -0.00993 -0.00980 0.00950 X30 -9.51043 0.00000 0.00000 0.00232 0.00250 -9.50793 Y30 -3.42704 0.00000 0.00000 0.00566 0.00524 -3.42180 Z30 -1.57752 0.00000 0.00000 -0.00668 -0.00672 -1.58424 X31 -7.71163 0.00000 0.00000 0.00625 0.00626 -7.70537 Y31 -0.88383 0.00000 0.00000 0.00229 0.00206 -0.88177 Z31 -2.83893 0.00000 0.00000 -0.00774 -0.00767 -2.84660 X32 -7.90351 0.00000 0.00000 -0.00257 -0.00234 -7.90585 Y32 -2.89781 0.00000 0.00000 0.01044 0.00981 -2.88801 Z32 3.99506 0.00000 0.00000 -0.00571 -0.00574 3.98932 X33 -5.01460 0.00000 0.00000 -0.00419 -0.00386 -5.01846 Y33 -4.61547 0.00000 0.00000 0.00721 0.00677 -4.60871 Z33 3.80852 0.00000 0.00000 -0.00087 -0.00105 3.80747 X34 -7.80832 0.00000 0.00000 -0.00405 -0.00367 -7.81199 Y34 -5.80629 0.00000 0.00000 0.00839 0.00786 -5.79843 Z34 2.33064 0.00000 0.00000 -0.00212 -0.00232 2.32832 X35 -0.70104 0.00000 0.00000 -0.00006 0.00018 -0.70086 Y35 -3.21044 -0.00001 0.00000 0.00220 0.00203 -3.20841 Z35 3.44094 0.00000 0.00000 -0.00095 -0.00111 3.43983 X36 2.68828 -0.00011 0.00000 0.00414 0.00400 2.69228 Y36 3.02678 0.00007 0.00000 0.00194 0.00199 3.02877 Z36 3.42481 -0.00006 0.00000 -0.00250 -0.00235 3.42245 X37 3.88232 0.00011 0.00000 0.00669 0.00656 3.88887 Y37 2.53294 -0.00003 0.00000 0.00405 0.00425 2.53719 Z37 1.84520 -0.00011 0.00000 -0.00293 -0.00283 1.84237 X38 0.51654 0.00001 0.00000 0.00217 0.00195 0.51849 Y38 4.38593 -0.00002 0.00000 -0.00099 -0.00106 4.38487 Z38 3.12032 -0.00002 0.00000 -0.00095 -0.00070 3.11963 X39 -0.07425 0.00000 0.00000 0.00167 0.00179 -0.07246 Y39 -1.63770 0.00000 0.00000 0.00068 0.00066 -1.63704 Z39 1.57841 0.00000 0.00000 -0.00152 -0.00159 1.57682 X40 0.43057 0.00000 0.00000 0.00186 0.00191 0.43248 Y40 0.00959 0.00001 0.00000 0.00211 0.00201 0.01160 Z40 3.64405 -0.00001 0.00000 -0.00259 -0.00259 3.64146 X41 -0.56622 -0.00001 0.00000 0.00337 0.00315 -0.56307 Y41 4.84058 0.00000 0.00000 -0.00360 -0.00383 4.83675 Z41 4.80264 0.00003 0.00000 0.00076 0.00105 4.80369 X42 -0.55458 -0.00002 0.00000 -0.00229 -0.00260 -0.55718 Y42 5.22507 0.00001 0.00000 -0.00015 -0.00015 5.22493 Z42 0.73346 -0.00001 0.00000 0.00133 0.00165 0.73511 X43 0.85743 0.00000 0.00000 -0.00797 -0.00831 0.84911 Y43 5.29244 0.00000 0.00000 -0.00045 -0.00024 5.29220 Z43 -1.50809 0.00000 0.00000 -0.00219 -0.00189 -1.50998 X44 -3.11221 0.00001 0.00000 -0.00233 -0.00268 -3.11489 Y44 5.90435 0.00000 0.00000 0.00014 -0.00002 5.90433 Z44 0.65635 0.00000 0.00000 0.00793 0.00832 0.66467 X45 -0.28018 -0.00002 0.00000 -0.01372 -0.01414 -0.29432 Y45 5.96015 0.00000 0.00000 0.00020 0.00047 5.96063 Z45 -3.76852 0.00000 0.00000 0.00089 0.00124 -3.76728 X46 2.84464 -0.00001 0.00000 -0.00816 -0.00848 2.83616 Y46 4.81159 0.00001 0.00000 -0.00169 -0.00136 4.81023 Z46 -1.48495 0.00000 0.00000 -0.00748 -0.00724 -1.49219 X47 -4.25032 -0.00001 0.00000 -0.00804 -0.00846 -4.25878 Y47 6.56018 0.00000 0.00000 0.00077 0.00067 6.56085 Z47 -1.61165 0.00000 0.00000 0.01108 0.01152 -1.60013 X48 -4.21453 0.00000 0.00000 0.00215 0.00183 -4.21271 Y48 5.86293 0.00000 0.00000 0.00000 -0.00031 5.86262 Z48 2.38314 0.00001 0.00000 0.01076 0.01117 2.39430 X49 -2.83899 0.00002 0.00000 -0.01370 -0.01416 -2.85315 Y49 6.57781 0.00000 0.00000 0.00089 0.00101 6.57882 Z49 -3.82911 -0.00001 0.00000 0.00757 0.00799 -3.82111 X50 0.82629 0.00000 0.00000 -0.01838 -0.01883 0.80746 Y50 6.00024 0.00000 0.00000 -0.00004 0.00039 6.00063 Z50 -5.49090 0.00000 0.00000 -0.00206 -0.00172 -5.49262 X51 -6.23741 0.00002 0.00000 -0.00802 -0.00848 -6.24589 Y51 7.05171 -0.00001 0.00000 0.00106 0.00084 7.05255 Z51 -1.65292 0.00000 0.00000 0.01637 0.01687 -1.63605 X52 -3.72571 0.00000 0.00000 -0.01813 -0.01865 -3.74435 Y52 7.08778 0.00000 0.00000 0.00135 0.00151 7.08929 Z52 -5.60345 0.00000 0.00000 0.00995 0.01042 -5.59303 X53 3.45950 0.00002 0.00000 0.00218 0.00208 3.46158 Y53 2.73288 -0.00003 0.00000 0.00060 0.00058 2.73346 Z53 5.29216 0.00018 0.00000 -0.00031 -0.00020 5.29197 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018827 0.001800 NO RMS Displacement 0.005124 0.001200 NO Predicted change in Energy=-5.726139D-07 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 2.508796 -1.634684 1.067742 2 8 0 3.551394 -0.723788 0.752458 3 6 0 1.347847 -1.222379 0.152948 4 8 0 1.833956 -0.102122 -0.537645 5 6 0 -1.019800 -0.404417 -0.135009 6 8 0 -2.321005 -0.451827 0.398841 7 6 0 -1.105995 -1.326543 -1.353864 8 8 0 -2.032723 -2.299317 -0.902606 9 6 0 0.204666 -1.951801 -1.789659 10 8 0 1.059577 -2.303787 -0.710796 11 6 0 3.770936 -1.091775 -1.642498 12 6 0 3.844994 1.209028 -0.623566 13 6 0 3.267536 -0.184964 -0.523964 14 6 0 -2.996036 -1.610549 -0.120229 15 6 0 -4.158983 -1.135902 -0.981148 16 6 0 -3.429974 -2.513584 1.014651 17 1 0 2.255102 -1.527033 2.120242 18 1 0 2.792097 -2.667735 0.851929 19 1 0 -0.778774 0.616468 -0.427951 20 1 0 -1.521372 -0.775787 -2.207608 21 1 0 0.007221 -2.873995 -2.334823 22 1 0 0.720758 -1.253264 -2.454623 23 1 0 3.480069 -0.680105 -2.611124 24 1 0 3.353490 -2.094237 -1.551327 25 1 0 4.859929 -1.151504 -1.598321 26 1 0 3.505742 1.685919 -1.544568 27 1 0 4.934455 1.154188 -0.642013 28 1 0 3.546562 1.817273 0.230499 29 1 0 -4.845647 -0.538141 -0.378372 30 1 0 -4.700901 -1.992895 -1.386418 31 1 0 -3.799721 -0.518512 -1.806954 32 1 0 -4.152808 -1.993209 1.646251 33 1 0 -2.554881 -2.779337 1.606113 34 1 0 -3.900182 -3.415149 0.616052 35 8 0 -0.328150 -1.865380 1.722296 36 6 0 1.192253 1.530151 2.248298 37 1 0 1.918278 1.411945 1.456671 38 6 0 0.008064 2.180518 2.051804 39 6 0 0.026291 -0.905255 0.869953 40 8 0 0.121717 -0.147725 2.071305 41 1 0 -0.660920 2.275780 2.901693 42 6 0 -0.476411 2.726736 0.794512 43 6 0 0.368546 2.949639 -0.302251 44 6 0 -1.845052 2.994131 0.660766 45 6 0 -0.150476 3.395653 -1.506318 46 1 0 1.431684 2.768194 -0.215065 47 6 0 -2.363449 3.434341 -0.547932 48 1 0 -2.504000 2.827184 1.505533 49 6 0 -1.517930 3.629896 -1.634921 50 1 0 0.510419 3.561589 -2.348728 51 1 0 -3.426149 3.621989 -0.644055 52 1 0 -1.921411 3.972776 -2.580556 53 1 0 1.517896 1.289739 3.250809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2469549 0.2054061 0.1503974 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 2914.7979636257 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 = 2914.7447405842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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= 0.999997 0.000498 -0.000187 -0.002418 Ang= 0.28 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= 31648512. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 812. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3213 367. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 812. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2202 248. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439310 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000002802 -0.000001734 -0.000001346 2 8 0.000003980 -0.000003849 0.000019285 3 6 -0.000000027 0.000000347 0.000000132 4 8 -0.000012160 0.000001600 -0.000008223 5 6 -0.000002396 -0.000001046 0.000000552 6 8 -0.000001284 0.000006634 0.000004598 7 6 0.000003439 -0.000000886 -0.000001649 8 8 0.000002417 -0.000007982 -0.000005499 9 6 0.000002143 -0.000000923 -0.000002009 10 8 0.000000618 -0.000001435 0.000001689 11 6 -0.000004054 -0.000006215 0.000008331 12 6 0.000004975 -0.000001591 -0.000002380 13 6 -0.000005107 0.000003003 0.000004524 14 6 -0.000000794 0.000000662 -0.000002184 15 6 -0.000000039 -0.000000696 -0.000002338 16 6 0.000001879 -0.000000178 -0.000000338 17 1 0.000002018 0.000001597 0.000002668 18 1 0.000000988 0.000000254 -0.000001829 19 1 0.000004245 -0.000004626 0.000000082 20 1 -0.000001186 0.000003771 -0.000003452 21 1 0.000001045 -0.000001122 -0.000000642 22 1 0.000000332 0.000001096 0.000000262 23 1 -0.000009556 0.000010858 -0.000022452 24 1 0.000000428 -0.000006082 0.000002264 25 1 0.000018536 -0.000003761 -0.000005036 26 1 -0.000002608 0.000005914 -0.000007810 27 1 0.000000997 -0.000002094 -0.000002607 28 1 -0.000007156 0.000011192 0.000011901 29 1 -0.000002889 0.000003879 0.000003536 30 1 -0.000000898 -0.000003246 0.000000270 31 1 0.000000467 0.000002407 -0.000005246 32 1 -0.000002371 0.000003463 0.000003819 33 1 -0.000001687 -0.000004651 0.000003117 34 1 -0.000000231 -0.000004694 -0.000000441 35 8 0.000008148 0.000017009 0.000015810 36 6 0.000282192 -0.000149036 0.000112307 37 1 -0.000208287 0.000064574 0.000263865 38 6 -0.000049423 0.000045791 0.000034290 39 6 0.000004485 0.000004761 -0.000023157 40 8 -0.000005077 -0.000018719 0.000017659 41 1 0.000009683 -0.000005570 -0.000042821 42 6 -0.000007580 -0.000014502 0.000030136 43 6 0.000016272 0.000004125 0.000001922 44 6 0.000011002 -0.000002551 0.000006078 45 6 -0.000005357 0.000002390 -0.000008661 46 1 -0.000005063 -0.000003685 0.000004262 47 6 -0.000006320 0.000004160 -0.000003815 48 1 -0.000005202 -0.000000959 0.000007476 49 6 0.000018609 -0.000002306 -0.000014629 50 1 0.000009523 0.000000514 -0.000011632 51 1 -0.000000973 0.000000519 -0.000005226 52 1 0.000002717 0.000000520 -0.000012635 53 1 -0.000066215 0.000053097 -0.000362778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362778 RMS 0.000049260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13993 0.00015 0.00037 0.00037 0.00069 Eigenvalues --- 0.00090 0.00116 0.00138 0.00153 0.00183 Eigenvalues --- 0.00203 0.00234 0.00259 0.00295 0.00397 Eigenvalues --- 0.00439 0.00511 0.00655 0.00725 0.00794 Eigenvalues --- 0.00866 0.00939 0.01167 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02018 0.02578 Eigenvalues --- 0.02672 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03540 0.03701 0.04159 0.04483 0.04623 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05498 0.05631 0.05802 0.05911 0.05936 Eigenvalues --- 0.06259 0.06477 0.06571 0.06731 0.07048 Eigenvalues --- 0.07223 0.07409 0.07670 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10318 0.10500 0.10606 0.10720 0.11216 Eigenvalues --- 0.11511 0.11795 0.12028 0.12315 0.12699 Eigenvalues --- 0.13138 0.13312 0.13810 0.14688 0.15004 Eigenvalues --- 0.15563 0.16733 0.17822 0.18482 0.18556 Eigenvalues --- 0.19574 0.19777 0.20558 0.20782 0.21192 Eigenvalues --- 0.21940 0.22359 0.23184 0.23578 0.24441 Eigenvalues --- 0.24892 0.26261 0.26981 0.29972 0.32446 Eigenvalues --- 0.33276 0.36444 0.37681 0.37931 0.42212 Eigenvalues --- 0.43959 0.45987 0.46222 0.49247 0.49673 Eigenvalues --- 0.50357 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60066 0.61579 0.63071 0.63130 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78507 0.78743 0.79254 0.80468 Eigenvalues --- 0.80983 0.83743 0.83829 0.84585 0.84872 Eigenvalues --- 0.85627 0.85738 0.86840 0.87513 0.88457 Eigenvalues --- 0.89547 0.90098 0.91378 0.93520 0.94402 Eigenvalues --- 1.01130 1.01892 1.04249 1.10615 1.14358 Eigenvalues --- 1.28332 1.30628 1.32462 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73447 -0.36948 0.34291 -0.23169 0.19656 Z35 X38 X36 Y38 Z40 1 -0.16832 -0.14427 -0.12079 -0.11012 -0.10708 RFO step: Lambda0=6.523155210D-10 Lambda=-1.84820633D-06. Linear search not attempted -- option 19 set. TrRot= 0.000031 -0.000141 0.000151 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52656 0.00000 0.00000 0.00120 0.00122 4.52778 Y1 -3.33621 0.00000 0.00000 0.00037 0.00022 -3.33600 Z1 1.67385 0.00000 0.00000 -0.00025 -0.00009 1.67376 X2 6.54100 0.00000 0.00000 0.00032 0.00034 6.54134 Y2 -1.85130 0.00000 0.00000 0.00088 0.00072 -1.85058 Z2 0.70593 0.00002 0.00000 -0.00136 -0.00120 0.70473 X3 2.22943 0.00000 0.00000 0.00021 0.00023 2.22966 Y3 -2.57553 0.00000 0.00000 -0.00057 -0.00072 -2.57624 Z3 0.07600 0.00000 0.00000 0.00072 0.00087 0.07688 X4 3.15624 -0.00001 0.00000 -0.00124 -0.00121 3.15504 Y4 -0.69118 0.00000 0.00000 -0.00028 -0.00043 -0.69161 Z4 -1.54227 -0.00001 0.00000 0.00018 0.00034 -1.54193 X5 -2.15970 0.00000 0.00000 0.00071 0.00074 -2.15897 Y5 -0.74617 0.00000 0.00000 -0.00073 -0.00086 -0.74703 Z5 -0.22872 0.00000 0.00000 0.00072 0.00087 -0.22785 X6 -4.50551 0.00000 0.00000 0.00059 0.00061 -4.50490 Y6 -0.53066 0.00001 0.00000 0.00017 0.00004 -0.53062 Z6 1.00530 0.00000 0.00000 0.00026 0.00040 1.00570 X7 -2.67206 0.00000 0.00000 0.00051 0.00054 -2.67152 Y7 -2.70799 0.00000 0.00000 -0.00078 -0.00092 -2.70891 Z7 -2.29197 0.00000 0.00000 0.00079 0.00094 -2.29103 X8 -4.45147 0.00000 0.00000 -0.00024 -0.00022 -4.45168 Y8 -4.29855 -0.00001 0.00000 -0.00009 -0.00022 -4.29878 Z8 -1.07658 -0.00001 0.00000 0.00063 0.00078 -1.07580 X9 -0.37746 0.00000 0.00000 0.00020 0.00023 -0.37724 Y9 -4.16469 0.00000 0.00000 -0.00160 -0.00174 -4.16643 Z9 -3.19841 0.00000 0.00000 0.00121 0.00136 -3.19705 X10 1.38454 0.00000 0.00000 0.00046 0.00048 1.38502 Y10 -4.73302 0.00000 0.00000 -0.00095 -0.00109 -4.73411 Z10 -1.25385 0.00000 0.00000 0.00119 0.00134 -1.25251 X11 6.45159 0.00000 0.00000 -0.00118 -0.00114 6.45044 Y11 -3.06057 -0.00001 0.00000 0.00175 0.00159 -3.05898 Z11 -3.72897 0.00001 0.00000 -0.00182 -0.00165 -3.73062 X12 7.08268 0.00000 0.00000 -0.00270 -0.00266 7.08003 Y12 1.44429 0.00000 0.00000 0.00184 0.00169 1.44597 Z12 -2.33640 0.00000 0.00000 -0.00096 -0.00080 -2.33720 X13 5.83704 -0.00001 0.00000 -0.00114 -0.00111 5.83594 Y13 -1.05916 0.00000 0.00000 0.00100 0.00085 -1.05831 Z13 -1.74757 0.00000 0.00000 -0.00099 -0.00083 -1.74839 X14 -6.02067 0.00000 0.00000 -0.00004 -0.00001 -6.02068 Y14 -2.70467 0.00000 0.00000 0.00065 0.00052 -2.70415 Z14 0.40362 0.00000 0.00000 0.00008 0.00022 0.40384 X15 -8.30325 0.00000 0.00000 0.00065 0.00068 -8.30256 Y15 -1.81597 0.00000 0.00000 0.00135 0.00122 -1.81475 Z15 -1.10671 0.00000 0.00000 -0.00057 -0.00044 -1.10714 X16 -6.73727 0.00000 0.00000 -0.00106 -0.00105 -6.73832 Y16 -4.09970 0.00000 0.00000 0.00127 0.00115 -4.09856 Z16 2.79616 0.00000 0.00000 0.00014 0.00028 2.79644 X17 4.26393 0.00000 0.00000 0.00203 0.00205 4.26598 Y17 -2.88239 0.00000 0.00000 0.00054 0.00039 -2.88199 Z17 3.66186 0.00000 0.00000 -0.00014 0.00002 3.66188 X18 4.88271 0.00000 0.00000 0.00173 0.00175 4.88446 Y18 -5.35733 0.00000 0.00000 0.00046 0.00031 -5.35702 Z18 1.44540 0.00000 0.00000 -0.00018 -0.00002 1.44538 X19 -1.63025 0.00000 0.00000 0.00159 0.00163 -1.62863 Y19 1.06983 0.00000 0.00000 -0.00103 -0.00117 1.06866 Z19 -1.03960 0.00000 0.00000 0.00060 0.00075 -1.03885 X20 -3.54114 0.00000 0.00000 0.00107 0.00110 -3.54004 Y20 -1.78775 0.00000 0.00000 -0.00063 -0.00076 -1.78851 Z20 -3.93516 0.00000 0.00000 0.00057 0.00072 -3.93445 X21 -0.97097 0.00000 0.00000 -0.00019 -0.00017 -0.97114 Y21 -5.97289 0.00000 0.00000 -0.00189 -0.00203 -5.97492 Z21 -3.98309 0.00000 0.00000 0.00217 0.00232 -3.98077 X22 0.55558 0.00000 0.00000 0.00016 0.00020 0.55578 Y22 -3.06940 0.00000 0.00000 -0.00246 -0.00260 -3.07201 Z22 -4.68249 0.00000 0.00000 0.00057 0.00072 -4.68177 X23 5.77621 -0.00001 0.00000 -0.00319 -0.00315 5.77306 Y23 -2.44289 0.00001 0.00000 0.00172 0.00156 -2.44133 Z23 -5.57833 -0.00002 0.00000 -0.00123 -0.00106 -5.57940 X24 5.55542 0.00000 0.00000 0.00047 0.00050 5.55592 Y24 -4.85657 -0.00001 0.00000 0.00098 0.00083 -4.85574 Z24 -3.26861 0.00000 0.00000 -0.00137 -0.00120 -3.26981 X25 8.49482 0.00002 0.00000 -0.00097 -0.00094 8.49388 Y25 -3.32724 0.00000 0.00000 0.00315 0.00299 -3.32424 Z25 -3.82247 -0.00001 0.00000 -0.00364 -0.00347 -3.82594 X26 6.33405 0.00000 0.00000 -0.00428 -0.00424 6.32981 Y26 2.20107 0.00001 0.00000 0.00219 0.00204 2.20311 Z26 -4.10251 -0.00001 0.00000 -0.00020 -0.00004 -4.10255 X27 9.11558 0.00000 0.00000 -0.00268 -0.00264 9.11293 Y27 1.17397 0.00000 0.00000 0.00290 0.00274 1.17671 Z27 -2.54810 0.00000 0.00000 -0.00248 -0.00231 -2.55041 X28 6.76370 -0.00001 0.00000 -0.00249 -0.00245 6.76125 Y28 2.80195 0.00001 0.00000 0.00101 0.00085 2.80281 Z28 -0.82015 0.00001 0.00000 -0.00010 0.00007 -0.82009 X29 -9.39937 0.00000 0.00000 0.00108 0.00111 -9.39826 Y29 -0.47066 0.00000 0.00000 0.00212 0.00200 -0.46865 Z29 0.00950 0.00000 0.00000 -0.00107 -0.00094 0.00857 X30 -9.50793 0.00000 0.00000 0.00000 0.00003 -9.50790 Y30 -3.42180 0.00000 0.00000 0.00179 0.00166 -3.42013 Z30 -1.58424 0.00000 0.00000 -0.00043 -0.00030 -1.58454 X31 -7.70537 0.00000 0.00000 0.00140 0.00143 -7.70394 Y31 -0.88177 0.00000 0.00000 0.00070 0.00057 -0.88121 Z31 -2.84660 -0.00001 0.00000 -0.00068 -0.00054 -2.84714 X32 -7.90585 0.00000 0.00000 -0.00089 -0.00087 -7.90672 Y32 -2.88801 0.00000 0.00000 0.00192 0.00180 -2.88621 Z32 3.98932 0.00000 0.00000 -0.00033 -0.00020 3.98912 X33 -5.01846 0.00000 0.00000 -0.00149 -0.00147 -5.01994 Y33 -4.60871 0.00000 0.00000 0.00082 0.00069 -4.60802 Z33 3.80747 0.00000 0.00000 0.00065 0.00079 3.80826 X34 -7.81199 0.00000 0.00000 -0.00156 -0.00154 -7.81353 Y34 -5.79843 0.00000 0.00000 0.00156 0.00143 -5.79700 Z34 2.32832 0.00000 0.00000 0.00021 0.00035 2.32867 X35 -0.70086 0.00001 0.00000 0.00019 0.00021 -0.70065 Y35 -3.20841 0.00002 0.00000 -0.00144 -0.00158 -3.20999 Z35 3.43983 0.00002 0.00000 0.00081 0.00096 3.44079 X36 2.69228 0.00028 0.00000 -0.00188 -0.00185 2.69043 Y36 3.02877 -0.00015 0.00000 -0.00181 -0.00196 3.02681 Z36 3.42245 0.00011 0.00000 -0.00041 -0.00025 3.42220 X37 3.88887 -0.00021 0.00000 -0.00639 -0.00636 3.88252 Y37 2.53719 0.00006 0.00000 -0.00302 -0.00317 2.53402 Z37 1.84237 0.00026 0.00000 -0.00168 -0.00152 1.84085 X38 0.51849 -0.00005 0.00000 -0.00089 -0.00086 0.51763 Y38 4.38487 0.00005 0.00000 0.00031 0.00017 4.38504 Z38 3.11963 0.00003 0.00000 0.00148 0.00163 3.12126 X39 -0.07246 0.00000 0.00000 0.00021 0.00024 -0.07222 Y39 -1.63704 0.00000 0.00000 -0.00106 -0.00120 -1.63824 Z39 1.57682 -0.00002 0.00000 0.00104 0.00119 1.57801 X40 0.43248 -0.00001 0.00000 -0.00046 -0.00043 0.43205 Y40 0.01160 -0.00002 0.00000 -0.00164 -0.00178 0.00982 Z40 3.64146 0.00002 0.00000 0.00159 0.00174 3.64320 X41 -0.56307 0.00001 0.00000 0.00021 0.00024 -0.56283 Y41 4.83675 -0.00001 0.00000 0.00199 0.00185 4.83860 Z41 4.80369 -0.00004 0.00000 0.00153 0.00168 4.80537 X42 -0.55718 -0.00001 0.00000 -0.00051 -0.00047 -0.55765 Y42 5.22493 -0.00001 0.00000 -0.00027 -0.00041 5.22451 Z42 0.73511 0.00003 0.00000 0.00107 0.00122 0.73633 X43 0.84911 0.00002 0.00000 0.00131 0.00135 0.85046 Y43 5.29220 0.00000 0.00000 0.00089 0.00074 5.29294 Z43 -1.50998 0.00000 0.00000 0.00214 0.00230 -1.50768 X44 -3.11489 0.00001 0.00000 -0.00073 -0.00069 -3.11558 Y44 5.90433 0.00000 0.00000 -0.00135 -0.00148 5.90285 Z44 0.66467 0.00001 0.00000 -0.00101 -0.00086 0.66381 X45 -0.29432 -0.00001 0.00000 0.00304 0.00309 -0.29123 Y45 5.96063 0.00000 0.00000 0.00047 0.00033 5.96095 Z45 -3.76728 -0.00001 0.00000 0.00110 0.00125 -3.76603 X46 2.83616 -0.00001 0.00000 0.00159 0.00164 2.83779 Y46 4.81023 0.00000 0.00000 0.00231 0.00216 4.81239 Z46 -1.49219 0.00000 0.00000 0.00389 0.00405 -1.48814 X47 -4.25878 -0.00001 0.00000 0.00096 0.00101 -4.25778 Y47 6.56085 0.00000 0.00000 -0.00173 -0.00186 6.55899 Z47 -1.60013 0.00000 0.00000 -0.00210 -0.00196 -1.60209 X48 -4.21271 -0.00001 0.00000 -0.00224 -0.00220 -4.21491 Y48 5.86262 0.00000 0.00000 -0.00196 -0.00209 5.86053 Z48 2.39430 0.00001 0.00000 -0.00193 -0.00179 2.39251 X49 -2.85315 0.00002 0.00000 0.00279 0.00284 -2.85031 Y49 6.57882 0.00000 0.00000 -0.00089 -0.00103 6.57779 Z49 -3.82111 -0.00001 0.00000 -0.00103 -0.00089 -3.82200 X50 0.80746 0.00001 0.00000 0.00464 0.00469 0.81215 Y50 6.00063 0.00000 0.00000 0.00133 0.00119 6.00182 Z50 -5.49262 -0.00001 0.00000 0.00208 0.00223 -5.49039 X51 -6.24589 0.00000 0.00000 0.00075 0.00079 -6.24510 Y51 7.05255 0.00000 0.00000 -0.00266 -0.00279 7.04976 Z51 -1.63605 -0.00001 0.00000 -0.00385 -0.00371 -1.63976 X52 -3.74435 0.00000 0.00000 0.00404 0.00409 -3.74026 Y52 7.08929 0.00000 0.00000 -0.00119 -0.00132 7.08796 Z52 -5.59303 -0.00001 0.00000 -0.00181 -0.00166 -5.59470 X53 3.46158 -0.00007 0.00000 0.00264 0.00266 3.46424 Y53 2.73346 0.00005 0.00000 -0.00096 -0.00111 2.73236 Z53 5.29197 -0.00036 0.00000 -0.00381 -0.00365 5.28832 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006359 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-9.237295D-07 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 2.508532 -1.635671 1.067727 2 8 0 3.551154 -0.724892 0.752124 3 6 0 1.347365 -1.223287 0.153241 4 8 0 1.833325 -0.103009 -0.537451 5 6 0 -1.019605 -0.404276 -0.134887 6 8 0 -2.320983 -0.450690 0.398583 7 6 0 -1.106159 -1.326214 -1.353875 8 8 0 -2.033800 -2.298295 -0.902976 9 6 0 0.204129 -1.952459 -1.789434 10 8 0 1.058849 -2.304646 -0.710473 11 6 0 3.770054 -1.092175 -1.643126 12 6 0 3.844167 1.208378 -0.623453 13 6 0 3.266922 -0.185751 -0.524127 14 6 0 -2.996805 -1.608787 -0.120857 15 6 0 -4.159056 -1.133050 -0.982124 16 6 0 -3.431871 -2.511517 1.013833 17 1 0 2.255171 -1.527955 2.120322 18 1 0 2.791671 -2.668752 0.851859 19 1 0 -0.777599 0.616425 -0.427672 20 1 0 -1.520873 -0.775024 -2.207664 21 1 0 0.006103 -2.874704 -2.334305 22 1 0 0.720676 -1.254465 -2.454608 23 1 0 3.478418 -0.680347 -2.611527 24 1 0 3.353018 -2.094832 -1.551888 25 1 0 4.859151 -1.151546 -1.599675 26 1 0 3.504371 1.685647 -1.544094 27 1 0 4.933642 1.153700 -0.642495 28 1 0 3.545993 1.816142 0.231082 29 1 0 -4.845316 -0.534622 -0.379542 30 1 0 -4.701673 -1.989537 -1.387538 31 1 0 -3.798981 -0.516003 -1.807839 32 1 0 -4.154466 -1.990540 1.645218 33 1 0 -2.557205 -2.778042 1.605589 34 1 0 -3.902704 -3.412681 0.615058 35 8 0 -0.329111 -1.866239 1.722258 36 6 0 1.191739 1.528328 2.248230 37 1 0 1.915561 1.409200 1.455706 38 6 0 0.008205 2.180294 2.052836 39 6 0 0.025863 -0.905954 0.870257 40 8 0 0.121113 -0.149015 2.071959 41 1 0 -0.660345 2.276641 2.902833 42 6 0 -0.475606 2.726659 0.795341 43 6 0 0.370451 2.949960 -0.300551 44 6 0 -1.844079 2.994247 0.660289 45 6 0 -0.147230 3.396302 -1.505097 46 1 0 1.433502 2.768671 -0.212237 47 6 0 -2.361159 3.434805 -0.548913 48 1 0 -2.503937 2.827147 1.504342 49 6 0 -1.514531 3.630588 -1.635053 50 1 0 0.514609 3.562522 -2.346747 51 1 0 -3.423749 3.622556 -0.646128 52 1 0 -1.917024 3.973734 -2.581046 53 1 0 1.519640 1.288430 3.249254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2469528 0.2054329 0.1504168 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 2914.8599894915 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 = 2914.8067594378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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 -0.000081 0.000067 0.000226 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 31687500. Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 789. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2839 788. Iteration 1 A^-1*A deviation from unit magnitude is 1.38D-14 for 789. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2734 1353. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439354 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000001184 0.000006213 -0.000000911 2 8 -0.000007291 -0.000000243 -0.000003081 3 6 0.000007096 0.000002370 -0.000000360 4 8 0.000007316 -0.000005572 0.000004425 5 6 -0.000002471 0.000000513 0.000000039 6 8 -0.000001735 -0.000000415 0.000000868 7 6 0.000000434 0.000000238 -0.000000493 8 8 0.000002043 -0.000001760 -0.000000675 9 6 -0.000000021 -0.000000358 -0.000001573 10 8 0.000003093 -0.000000746 -0.000000901 11 6 0.000004955 -0.000004320 -0.000007599 12 6 0.000001344 0.000001429 0.000001287 13 6 -0.000002122 0.000000195 0.000003509 14 6 -0.000000822 0.000000345 -0.000000135 15 6 -0.000001182 -0.000002682 0.000000356 16 6 -0.000000882 -0.000003576 0.000001410 17 1 0.000000071 -0.000000435 -0.000004842 18 1 -0.000000334 0.000000469 -0.000000525 19 1 -0.000001880 0.000001296 0.000000498 20 1 -0.000001232 0.000001134 -0.000001355 21 1 0.000000872 0.000000831 -0.000000215 22 1 -0.000000305 0.000001246 -0.000000198 23 1 0.000005459 -0.000005701 0.000013877 24 1 0.000003028 0.000008005 -0.000003608 25 1 -0.000018410 0.000003473 0.000002705 26 1 0.000002323 -0.000003968 0.000008569 27 1 -0.000009343 0.000002178 0.000003444 28 1 0.000006192 -0.000001380 -0.000004588 29 1 -0.000002532 0.000000331 0.000002057 30 1 0.000000113 -0.000000799 0.000000068 31 1 0.000000146 0.000001007 -0.000002338 32 1 -0.000002144 0.000000112 0.000002006 33 1 0.000003507 -0.000002778 0.000000155 34 1 -0.000000344 -0.000002112 -0.000000434 35 8 -0.000003819 -0.000005785 -0.000002500 36 6 -0.000133928 0.000072417 -0.000076984 37 1 0.000110889 -0.000032752 -0.000131487 38 6 0.000006306 -0.000013564 -0.000018751 39 6 -0.000001783 0.000000019 0.000010315 40 8 -0.000000448 0.000008940 -0.000005262 41 1 -0.000004419 0.000003799 0.000017589 42 6 -0.000000900 0.000006073 -0.000014442 43 6 -0.000008781 -0.000000240 -0.000009238 44 6 -0.000006418 0.000006521 -0.000013671 45 6 0.000008274 -0.000003991 0.000011780 46 1 0.000003544 0.000002476 -0.000002078 47 6 0.000006504 -0.000005512 0.000007457 48 1 0.000001002 0.000000210 -0.000006104 49 6 -0.000004922 0.000001027 0.000002050 50 1 -0.000000420 -0.000000926 0.000006669 51 1 0.000003089 -0.000001086 0.000000180 52 1 0.000004876 -0.000002731 0.000009514 53 1 0.000027600 -0.000029429 0.000203521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203521 RMS 0.000025917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13993 0.00019 0.00032 0.00037 0.00068 Eigenvalues --- 0.00090 0.00115 0.00139 0.00153 0.00183 Eigenvalues --- 0.00204 0.00236 0.00259 0.00297 0.00406 Eigenvalues --- 0.00444 0.00539 0.00660 0.00755 0.00812 Eigenvalues --- 0.00866 0.00940 0.01167 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02018 0.02584 Eigenvalues --- 0.02688 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03541 0.03702 0.04160 0.04483 0.04633 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05501 0.05631 0.05805 0.05911 0.05936 Eigenvalues --- 0.06259 0.06478 0.06571 0.06731 0.07048 Eigenvalues --- 0.07223 0.07412 0.07671 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10318 0.10500 0.10606 0.10720 0.11217 Eigenvalues --- 0.11511 0.11795 0.12028 0.12318 0.12701 Eigenvalues --- 0.13138 0.13312 0.13810 0.14688 0.15004 Eigenvalues --- 0.15563 0.16736 0.17822 0.18483 0.18556 Eigenvalues --- 0.19586 0.19777 0.20559 0.20782 0.21192 Eigenvalues --- 0.21941 0.22359 0.23185 0.23578 0.24441 Eigenvalues --- 0.24893 0.26261 0.26981 0.29972 0.32463 Eigenvalues --- 0.33277 0.36445 0.37681 0.37931 0.42215 Eigenvalues --- 0.43959 0.45988 0.46223 0.49248 0.49685 Eigenvalues --- 0.50366 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60065 0.61579 0.63080 0.63131 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78507 0.78743 0.79253 0.80468 Eigenvalues --- 0.80983 0.83743 0.83829 0.84585 0.84872 Eigenvalues --- 0.85627 0.85738 0.86840 0.87513 0.88458 Eigenvalues --- 0.89547 0.90098 0.91377 0.93520 0.94402 Eigenvalues --- 1.01131 1.01892 1.04249 1.10615 1.14359 Eigenvalues --- 1.28339 1.30628 1.32467 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73445 -0.36951 0.34292 -0.23172 0.19658 Z35 X38 X36 Y38 Z40 1 -0.16831 -0.14425 -0.12079 -0.11012 -0.10706 RFO step: Lambda0=4.519816466D-11 Lambda=-9.70380966D-07. Linear search not attempted -- option 19 set. TrRot= 0.000055 -0.000013 -0.000089 1.352415 0.000041 -1.352459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52778 0.00000 0.00000 -0.00072 -0.00079 4.52698 Y1 -3.33600 0.00001 0.00000 0.00114 0.00100 -3.33500 Z1 1.67376 0.00000 0.00000 -0.00175 -0.00175 1.67201 X2 6.54134 -0.00001 0.00000 -0.00120 -0.00123 6.54012 Y2 -1.85058 0.00000 0.00000 0.00144 0.00116 -1.84942 Z2 0.70473 0.00000 0.00000 -0.00229 -0.00237 0.70236 X3 2.22966 0.00001 0.00000 -0.00143 -0.00149 2.22817 Y3 -2.57624 0.00000 0.00000 0.00141 0.00130 -2.57494 Z3 0.07688 0.00000 0.00000 -0.00053 -0.00054 0.07634 X4 3.15504 0.00001 0.00000 -0.00251 -0.00250 3.15253 Y4 -0.69161 -0.00001 0.00000 0.00259 0.00238 -0.68922 Z4 -1.54193 0.00000 0.00000 0.00033 0.00024 -1.54168 X5 -2.15897 0.00000 0.00000 -0.00242 -0.00240 -2.16136 Y5 -0.74703 0.00000 0.00000 -0.00020 -0.00013 -0.74716 Z5 -0.22785 0.00000 0.00000 0.00190 0.00186 -0.22599 X6 -4.50490 0.00000 0.00000 -0.00203 -0.00199 -4.50688 Y6 -0.53062 0.00000 0.00000 -0.00201 -0.00179 -0.53241 Z6 1.00570 0.00000 0.00000 0.00302 0.00299 1.00869 X7 -2.67152 0.00000 0.00000 -0.00236 -0.00245 -2.67397 Y7 -2.70891 0.00000 0.00000 0.00061 0.00063 -2.70828 Z7 -2.29103 0.00000 0.00000 0.00112 0.00117 -2.28987 X8 -4.45168 0.00000 0.00000 -0.00105 -0.00119 -4.45287 Y8 -4.29878 0.00000 0.00000 -0.00092 -0.00078 -4.29955 Z8 -1.07580 0.00000 0.00000 0.00104 0.00117 -1.07463 X9 -0.37724 0.00000 0.00000 -0.00202 -0.00218 -0.37942 Y9 -4.16643 0.00000 0.00000 0.00217 0.00204 -4.16439 Z9 -3.19705 0.00000 0.00000 -0.00053 -0.00045 -3.19750 X10 1.38502 0.00000 0.00000 -0.00114 -0.00131 1.38371 Y10 -4.73411 0.00000 0.00000 0.00181 0.00168 -4.73243 Z10 -1.25251 0.00000 0.00000 -0.00144 -0.00136 -1.25386 X11 6.45044 0.00000 0.00000 -0.00357 -0.00369 6.44676 Y11 -3.05898 0.00000 0.00000 0.00441 0.00397 -3.05501 Z11 -3.73062 -0.00001 0.00000 -0.00308 -0.00310 -3.73372 X12 7.08003 0.00000 0.00000 -0.00309 -0.00299 7.07704 Y12 1.44597 0.00000 0.00000 0.00341 0.00299 1.44896 Z12 -2.33720 0.00000 0.00000 -0.00037 -0.00058 -2.33779 X13 5.83594 0.00000 0.00000 -0.00267 -0.00268 5.83326 Y13 -1.05831 0.00000 0.00000 0.00298 0.00264 -1.05566 Z13 -1.74839 0.00000 0.00000 -0.00137 -0.00147 -1.74986 X14 -6.02068 0.00000 0.00000 -0.00114 -0.00120 -6.02188 Y14 -2.70415 0.00000 0.00000 -0.00257 -0.00230 -2.70645 Z14 0.40384 0.00000 0.00000 0.00273 0.00280 0.40664 X15 -8.30256 0.00000 0.00000 -0.00243 -0.00247 -8.30503 Y15 -1.81475 0.00000 0.00000 -0.00299 -0.00268 -1.81743 Z15 -1.10714 0.00000 0.00000 0.00442 0.00448 -1.10266 X16 -6.73832 0.00000 0.00000 0.00091 0.00081 -6.73751 Y16 -4.09856 0.00000 0.00000 -0.00436 -0.00396 -4.10252 Z16 2.79644 0.00000 0.00000 0.00235 0.00248 2.79892 X17 4.26598 0.00000 0.00000 0.00013 0.00009 4.26607 Y17 -2.88199 0.00000 0.00000 0.00068 0.00063 -2.88136 Z17 3.66188 0.00000 0.00000 -0.00155 -0.00156 3.66032 X18 4.88446 0.00000 0.00000 -0.00069 -0.00086 4.88360 Y18 -5.35702 0.00000 0.00000 0.00122 0.00105 -5.35597 Z18 1.44538 0.00000 0.00000 -0.00237 -0.00229 1.44309 X19 -1.62863 0.00000 0.00000 -0.00371 -0.00361 -1.63224 Y19 1.06866 0.00000 0.00000 0.00051 0.00053 1.06919 Z19 -1.03885 0.00000 0.00000 0.00261 0.00250 -1.03636 X20 -3.54004 0.00000 0.00000 -0.00350 -0.00355 -3.54359 Y20 -1.78851 0.00000 0.00000 0.00101 0.00100 -1.78751 Z20 -3.93445 0.00000 0.00000 0.00194 0.00195 -3.93249 X21 -0.97114 0.00000 0.00000 -0.00149 -0.00173 -0.97287 Y21 -5.97492 0.00000 0.00000 0.00236 0.00223 -5.97269 Z21 -3.98077 0.00000 0.00000 -0.00138 -0.00122 -3.98199 X22 0.55578 0.00000 0.00000 -0.00300 -0.00313 0.55265 Y22 -3.07201 0.00000 0.00000 0.00344 0.00322 -3.06879 Z22 -4.68177 0.00000 0.00000 -0.00021 -0.00018 -4.68195 X23 5.77306 0.00001 0.00000 -0.00462 -0.00472 5.76833 Y23 -2.44133 -0.00001 0.00000 0.00563 0.00514 -2.43619 Z23 -5.57940 0.00001 0.00000 -0.00223 -0.00227 -5.58167 X24 5.55592 0.00000 0.00000 -0.00316 -0.00334 5.55258 Y24 -4.85574 0.00001 0.00000 0.00404 0.00366 -4.85209 Z24 -3.26981 0.00000 0.00000 -0.00387 -0.00382 -3.27363 X25 8.49388 -0.00002 0.00000 -0.00366 -0.00379 8.49009 Y25 -3.32424 0.00000 0.00000 0.00469 0.00415 -3.32009 Z25 -3.82594 0.00000 0.00000 -0.00439 -0.00442 -3.83035 X26 6.32981 0.00000 0.00000 -0.00512 -0.00500 6.32481 Y26 2.20311 0.00000 0.00000 0.00524 0.00478 2.20789 Z26 -4.10255 0.00001 0.00000 0.00130 0.00107 -4.10148 X27 9.11293 -0.00001 0.00000 -0.00339 -0.00330 9.10963 Y27 1.17671 0.00000 0.00000 0.00349 0.00297 1.17969 Z27 -2.55041 0.00000 0.00000 -0.00302 -0.00323 -2.55364 X28 6.76125 0.00001 0.00000 -0.00101 -0.00084 6.76041 Y28 2.80281 0.00000 0.00000 0.00192 0.00158 2.80438 Z28 -0.82009 0.00000 0.00000 0.00135 0.00109 -0.81900 X29 -9.39826 0.00000 0.00000 -0.00274 -0.00270 -9.40096 Y29 -0.46865 0.00000 0.00000 -0.00440 -0.00400 -0.47265 Z29 0.00857 0.00000 0.00000 0.00584 0.00586 0.01442 X30 -9.50790 0.00000 0.00000 -0.00167 -0.00178 -9.50968 Y30 -3.42013 0.00000 0.00000 -0.00341 -0.00307 -3.42320 Z30 -1.58454 0.00000 0.00000 0.00391 0.00405 -1.58050 X31 -7.70394 0.00000 0.00000 -0.00382 -0.00383 -7.70777 Y31 -0.88121 0.00000 0.00000 -0.00144 -0.00123 -0.88243 Z31 -2.84714 0.00000 0.00000 0.00476 0.00477 -2.84237 X32 -7.90672 0.00000 0.00000 0.00110 0.00107 -7.90566 Y32 -2.88621 0.00000 0.00000 -0.00559 -0.00510 -2.89131 Z32 3.98912 0.00000 0.00000 0.00381 0.00390 3.99302 X33 -5.01994 0.00000 0.00000 0.00176 0.00165 -5.01829 Y33 -4.60802 0.00000 0.00000 -0.00428 -0.00392 -4.61194 Z33 3.80826 0.00000 0.00000 0.00098 0.00112 3.80938 X34 -7.81353 0.00000 0.00000 0.00132 0.00114 -7.81238 Y34 -5.79700 0.00000 0.00000 -0.00451 -0.00408 -5.80108 Z34 2.32867 0.00000 0.00000 0.00191 0.00212 2.33078 X35 -0.70065 0.00000 0.00000 -0.00009 -0.00015 -0.70080 Y35 -3.20999 -0.00001 0.00000 -0.00119 -0.00103 -3.21102 Z35 3.44079 0.00000 0.00000 0.00014 0.00019 3.44098 X36 2.69043 -0.00013 0.00000 -0.00154 -0.00132 2.68911 Y36 3.02681 0.00007 0.00000 0.00020 0.00021 3.02702 Z36 3.42220 -0.00008 0.00000 0.00579 0.00555 3.42776 X37 3.88252 0.00011 0.00000 0.00452 0.00470 3.88722 Y37 2.53402 -0.00003 0.00000 0.00122 0.00111 2.53513 Z37 1.84085 -0.00013 0.00000 0.00887 0.00865 1.84950 X38 0.51763 0.00001 0.00000 -0.00179 -0.00152 0.51611 Y38 4.38504 -0.00001 0.00000 -0.00131 -0.00122 4.38381 Z38 3.12126 -0.00002 0.00000 0.00073 0.00046 3.12171 X39 -0.07222 0.00000 0.00000 -0.00126 -0.00127 -0.07349 Y39 -1.63824 0.00000 0.00000 -0.00015 -0.00009 -1.63833 Z39 1.57801 0.00001 0.00000 0.00067 0.00065 1.57866 X40 0.43205 0.00000 0.00000 -0.00108 -0.00099 0.43105 Y40 0.00982 0.00001 0.00000 -0.00064 -0.00052 0.00929 Z40 3.64320 -0.00001 0.00000 0.00109 0.00100 3.64420 X41 -0.56283 0.00000 0.00000 -0.00568 -0.00537 -0.56820 Y41 4.83860 0.00000 0.00000 -0.00267 -0.00246 4.83613 Z41 4.80537 0.00002 0.00000 -0.00128 -0.00155 4.80382 X42 -0.55765 0.00000 0.00000 0.00260 0.00289 -0.55476 Y42 5.22451 0.00001 0.00000 -0.00095 -0.00091 5.22361 Z42 0.73633 -0.00001 0.00000 -0.00107 -0.00136 0.73497 X43 0.85046 -0.00001 0.00000 0.00673 0.00701 0.85747 Y43 5.29294 0.00000 0.00000 0.00026 0.00015 5.29309 Z43 -1.50768 -0.00001 0.00000 0.00169 0.00138 -1.50630 X44 -3.11558 -0.00001 0.00000 0.00240 0.00272 -3.11286 Y44 5.90285 0.00001 0.00000 -0.00230 -0.00215 5.90070 Z44 0.66381 -0.00001 0.00000 -0.00563 -0.00593 0.65788 X45 -0.29123 0.00001 0.00000 0.01056 0.01085 -0.28038 Y45 5.96095 0.00000 0.00000 0.00003 -0.00012 5.96084 Z45 -3.76603 0.00001 0.00000 -0.00024 -0.00056 -3.76659 X46 2.83779 0.00000 0.00000 0.00694 0.00719 2.84499 Y46 4.81239 0.00000 0.00000 0.00156 0.00136 4.81375 Z46 -1.48814 0.00000 0.00000 0.00540 0.00509 -1.48304 X47 -4.25778 0.00001 0.00000 0.00623 0.00656 -4.25122 Y47 6.55899 -0.00001 0.00000 -0.00262 -0.00251 6.55648 Z47 -1.60209 0.00001 0.00000 -0.00756 -0.00787 -1.60996 X48 -4.21491 0.00000 0.00000 -0.00073 -0.00040 -4.21530 Y48 5.86053 0.00000 0.00000 -0.00340 -0.00313 5.85740 Z48 2.39251 -0.00001 0.00000 -0.00770 -0.00798 2.38452 X49 -2.85031 0.00000 0.00000 0.01035 0.01066 -2.83964 Y49 6.57779 0.00000 0.00000 -0.00150 -0.00154 6.57625 Z49 -3.82200 0.00000 0.00000 -0.00490 -0.00523 -3.82723 X50 0.81215 0.00000 0.00000 0.01376 0.01403 0.82618 Y50 6.00182 0.00000 0.00000 0.00105 0.00078 6.00260 Z50 -5.49039 0.00001 0.00000 0.00187 0.00153 -5.48886 X51 -6.24510 0.00000 0.00000 0.00605 0.00640 -6.23870 Y51 7.04976 0.00000 0.00000 -0.00385 -0.00365 7.04611 Z51 -1.63976 0.00000 0.00000 -0.01118 -0.01149 -1.65125 X52 -3.74026 0.00000 0.00000 0.01337 0.01369 -3.72657 Y52 7.08796 0.00000 0.00000 -0.00181 -0.00188 7.08608 Z52 -5.59470 0.00001 0.00000 -0.00646 -0.00680 -5.60149 X53 3.46424 0.00003 0.00000 -0.00792 -0.00770 3.45654 Y53 2.73236 -0.00003 0.00000 -0.00015 -0.00011 2.73225 Z53 5.28832 0.00020 0.00000 0.00950 0.00927 5.29759 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014026 0.001800 NO RMS Displacement 0.003820 0.001200 NO Predicted change in Energy=-4.809963D-07 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 2.501303 -1.645649 1.066639 2 8 0 3.547414 -0.738685 0.751616 3 6 0 1.341629 -1.228030 0.152664 4 8 0 1.831620 -0.108754 -0.536736 5 6 0 -1.022531 -0.400415 -0.134562 6 8 0 -2.324026 -0.442953 0.398983 7 6 0 -1.112358 -1.320784 -1.354493 8 8 0 -2.043262 -2.290174 -0.904528 9 6 0 0.195747 -1.951072 -1.790790 10 8 0 1.049239 -2.307430 -0.712233 11 6 0 3.764259 -1.103861 -1.644156 12 6 0 3.847417 1.195086 -0.621680 13 6 0 3.264857 -0.196932 -0.523898 14 6 0 -3.003808 -1.598269 -0.121503 15 6 0 -4.164629 -1.117733 -0.982044 16 6 0 -3.441664 -2.500783 1.012310 17 1 0 2.248503 -1.537783 2.119348 18 1 0 2.780416 -2.679642 0.849915 19 1 0 -0.777096 0.619775 -0.426308 20 1 0 -1.525254 -0.767301 -2.207685 21 1 0 -0.005483 -2.872016 -2.336686 22 1 0 0.714703 -1.254129 -2.455194 23 1 0 3.473929 -0.689732 -2.611938 24 1 0 3.343461 -2.105028 -1.554068 25 1 0 4.853102 -1.167388 -1.601080 26 1 0 3.508593 1.675055 -1.541262 27 1 0 4.936640 1.136255 -0.641816 28 1 0 3.552478 1.802703 0.234060 29 1 0 -4.848852 -0.517769 -0.378662 30 1 0 -4.710099 -1.971963 -1.388393 31 1 0 -3.802643 -0.500887 -1.807084 32 1 0 -4.162287 -1.978033 1.644495 33 1 0 -2.567742 -2.771010 1.603507 34 1 0 -3.915730 -3.399854 0.612628 35 8 0 -0.337114 -1.866581 1.721053 36 6 0 1.196043 1.521894 2.252508 37 1 0 1.922616 1.400905 1.462128 38 6 0 0.015360 2.178210 2.054399 39 6 0 0.021277 -0.906735 0.870019 40 8 0 0.119278 -0.151188 2.072409 41 1 0 -0.654952 2.275993 2.902916 42 6 0 -0.463495 2.727717 0.796403 43 6 0 0.385777 2.948903 -0.297363 44 6 0 -1.830670 3.000419 0.658619 45 6 0 -0.127629 3.398171 -1.502614 46 1 0 1.447940 2.763775 -0.206805 47 6 0 -2.343493 3.443851 -0.551297 48 1 0 -2.492953 2.834889 1.501055 49 6 0 -1.493764 3.637475 -1.635387 50 1 0 0.536662 3.562764 -2.342629 51 1 0 -3.405161 3.635478 -0.650698 52 1 0 -1.892914 3.982835 -2.581963 53 1 0 1.519150 1.279449 3.255071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468958 0.2055009 0.1504603 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 2914.9444213537 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 = 2914.8911838113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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= 0.999998 -0.000289 0.000147 0.002017 Ang= -0.23 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= 31648512. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 1078. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2790 1354. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 1078. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2783 1342. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439364 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000622 0.000000954 0.000000521 2 8 -0.000000719 -0.000000722 0.000003881 3 6 0.000000152 0.000000866 0.000000548 4 8 0.000000629 -0.000003533 -0.000004094 5 6 0.000000296 0.000000241 0.000001060 6 8 0.000000528 -0.000004505 -0.000003001 7 6 -0.000000648 0.000000888 -0.000000015 8 8 0.000001723 0.000000309 -0.000000821 9 6 0.000001636 0.000000869 -0.000000663 10 8 -0.000000301 0.000001023 -0.000001252 11 6 0.000000230 -0.000001137 0.000003377 12 6 0.000002801 -0.000000123 -0.000000225 13 6 -0.000000203 0.000000775 0.000002379 14 6 0.000000200 -0.000000511 -0.000000873 15 6 -0.000001162 -0.000001742 -0.000000873 16 6 0.000000383 -0.000002247 -0.000000013 17 1 -0.000000880 0.000000674 -0.000000248 18 1 -0.000000441 0.000000289 -0.000000072 19 1 -0.000001531 0.000005905 -0.000000747 20 1 -0.000000250 0.000000200 -0.000000667 21 1 0.000000466 0.000001158 -0.000001432 22 1 -0.000000180 0.000001374 0.000000128 23 1 0.000000047 0.000001175 -0.000002903 24 1 -0.000000896 -0.000001278 0.000000884 25 1 0.000003501 -0.000002320 0.000001378 26 1 0.000001959 -0.000000740 0.000000884 27 1 -0.000000188 -0.000001025 0.000000575 28 1 -0.000001799 -0.000000334 0.000003049 29 1 -0.000000848 -0.000002284 0.000000130 30 1 0.000000512 -0.000000365 0.000000910 31 1 -0.000001256 -0.000001550 0.000001243 32 1 0.000000905 -0.000001603 -0.000000124 33 1 0.000004021 0.000002598 -0.000002392 34 1 0.000002458 0.000000433 0.000000765 35 8 0.000000239 0.000009976 0.000000830 36 6 0.000129040 -0.000064540 0.000071572 37 1 -0.000095921 0.000033195 0.000127108 38 6 -0.000008473 0.000012356 0.000016482 39 6 0.000001750 0.000000793 -0.000007813 40 8 -0.000002379 -0.000008701 0.000002819 41 1 0.000001935 -0.000005583 -0.000021012 42 6 0.000012474 -0.000007668 0.000006197 43 6 0.000001677 -0.000001681 0.000002937 44 6 -0.000011510 0.000002390 -0.000000271 45 6 0.000010786 -0.000002292 -0.000003898 46 1 0.000011933 -0.000002151 -0.000000318 47 6 0.000000061 0.000002063 -0.000003698 48 1 -0.000006006 0.000002181 0.000005356 49 6 -0.000011248 0.000003214 -0.000003912 50 1 0.000004831 -0.000001703 -0.000005702 51 1 -0.000014498 0.000005857 -0.000001069 52 1 -0.000002514 0.000001908 -0.000004127 53 1 -0.000032697 0.000026671 -0.000182778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182778 RMS 0.000023838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13993 0.00019 0.00035 0.00056 0.00072 Eigenvalues --- 0.00091 0.00115 0.00139 0.00153 0.00183 Eigenvalues --- 0.00203 0.00236 0.00259 0.00297 0.00406 Eigenvalues --- 0.00444 0.00540 0.00660 0.00759 0.00816 Eigenvalues --- 0.00867 0.00940 0.01168 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02019 0.02585 Eigenvalues --- 0.02694 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03541 0.03702 0.04160 0.04483 0.04637 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05502 0.05631 0.05806 0.05911 0.05936 Eigenvalues --- 0.06259 0.06478 0.06571 0.06731 0.07048 Eigenvalues --- 0.07223 0.07412 0.07671 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10318 0.10500 0.10606 0.10720 0.11217 Eigenvalues --- 0.11511 0.11795 0.12028 0.12319 0.12702 Eigenvalues --- 0.13139 0.13312 0.13810 0.14688 0.15004 Eigenvalues --- 0.15563 0.16737 0.17822 0.18483 0.18555 Eigenvalues --- 0.19588 0.19777 0.20559 0.20782 0.21192 Eigenvalues --- 0.21941 0.22359 0.23185 0.23578 0.24442 Eigenvalues --- 0.24893 0.26261 0.26981 0.29972 0.32472 Eigenvalues --- 0.33277 0.36445 0.37681 0.37931 0.42216 Eigenvalues --- 0.43959 0.45988 0.46223 0.49249 0.49688 Eigenvalues --- 0.50369 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60066 0.61579 0.63083 0.63133 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78508 0.78743 0.79253 0.80469 Eigenvalues --- 0.80983 0.83743 0.83829 0.84585 0.84872 Eigenvalues --- 0.85626 0.85738 0.86840 0.87513 0.88457 Eigenvalues --- 0.89548 0.90098 0.91377 0.93520 0.94402 Eigenvalues --- 1.01130 1.01892 1.04250 1.10615 1.14359 Eigenvalues --- 1.28341 1.30628 1.32469 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73448 -0.36950 0.34292 -0.23167 0.19656 Z35 X38 X36 Y38 Z40 1 -0.16831 -0.14420 -0.12077 -0.11004 -0.10708 RFO step: Lambda0=1.444103032D-10 Lambda=-4.22732360D-07. Linear search not attempted -- option 19 set. TrRot= -0.000052 0.000048 -0.000084 -0.000007 -0.000011 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52698 0.00000 0.00000 -0.00096 -0.00108 4.52591 Y1 -3.33500 0.00000 0.00000 -0.00030 -0.00031 -3.33531 Z1 1.67201 0.00000 0.00000 -0.00031 -0.00035 1.67167 X2 6.54012 0.00000 0.00000 -0.00059 -0.00067 6.53944 Y2 -1.84942 0.00000 0.00000 -0.00044 -0.00048 -1.84989 Z2 0.70236 0.00000 0.00000 0.00033 0.00032 0.70268 X3 2.22817 0.00000 0.00000 -0.00055 -0.00064 2.22753 Y3 -2.57494 0.00000 0.00000 0.00033 0.00034 -2.57460 Z3 0.07634 0.00000 0.00000 -0.00060 -0.00066 0.07567 X4 3.15253 0.00000 0.00000 0.00002 -0.00002 3.15251 Y4 -0.68922 0.00000 0.00000 0.00039 0.00040 -0.68883 Z4 -1.54168 0.00000 0.00000 -0.00016 -0.00021 -1.54189 X5 -2.16136 0.00000 0.00000 -0.00098 -0.00104 -2.16241 Y5 -0.74716 0.00000 0.00000 0.00016 0.00024 -0.74692 Z5 -0.22599 0.00000 0.00000 -0.00010 -0.00021 -0.22620 X6 -4.50688 0.00000 0.00000 -0.00094 -0.00101 -4.50789 Y6 -0.53241 0.00000 0.00000 -0.00064 -0.00053 -0.53294 Z6 1.00869 0.00000 0.00000 0.00014 0.00001 1.00870 X7 -2.67397 0.00000 0.00000 -0.00084 -0.00090 -2.67487 Y7 -2.70828 0.00000 0.00000 0.00037 0.00045 -2.70783 Z7 -2.28987 0.00000 0.00000 -0.00031 -0.00042 -2.29029 X8 -4.45287 0.00000 0.00000 0.00015 0.00005 -4.45282 Y8 -4.29955 0.00000 0.00000 -0.00054 -0.00043 -4.29998 Z8 -1.07463 0.00000 0.00000 -0.00005 -0.00019 -1.07482 X9 -0.37942 0.00000 0.00000 -0.00055 -0.00063 -0.38004 Y9 -4.16439 0.00000 0.00000 0.00132 0.00137 -4.16302 Z9 -3.19750 0.00000 0.00000 -0.00103 -0.00112 -3.19862 X10 1.38371 0.00000 0.00000 -0.00063 -0.00074 1.38297 Y10 -4.73243 0.00000 0.00000 0.00070 0.00073 -4.73170 Z10 -1.25386 0.00000 0.00000 -0.00115 -0.00122 -1.25508 X11 6.44676 0.00000 0.00000 0.00007 0.00002 6.44678 Y11 -3.05501 0.00000 0.00000 0.00008 0.00004 -3.05498 Z11 -3.73372 0.00000 0.00000 0.00023 0.00021 -3.73351 X12 7.07704 0.00000 0.00000 0.00054 0.00053 7.07757 Y12 1.44896 0.00000 0.00000 -0.00016 -0.00021 1.44875 Z12 -2.33779 0.00000 0.00000 0.00094 0.00094 -2.33685 X13 5.83326 0.00000 0.00000 0.00002 -0.00003 5.83323 Y13 -1.05566 0.00000 0.00000 -0.00003 -0.00006 -1.05572 Z13 -1.74986 0.00000 0.00000 0.00031 0.00029 -1.74957 X14 -6.02188 0.00000 0.00000 0.00002 -0.00007 -6.02195 Y14 -2.70645 0.00000 0.00000 -0.00155 -0.00143 -2.70787 Z14 0.40664 0.00000 0.00000 0.00093 0.00078 0.40743 X15 -8.30503 0.00000 0.00000 -0.00137 -0.00143 -8.30646 Y15 -1.81743 0.00000 0.00000 -0.00296 -0.00280 -1.82023 Z15 -1.10266 0.00000 0.00000 0.00225 0.00207 -1.10059 X16 -6.73751 0.00000 0.00000 0.00221 0.00207 -6.73543 Y16 -4.10252 0.00000 0.00000 -0.00210 -0.00197 -4.10449 Z16 2.79892 0.00000 0.00000 0.00128 0.00112 2.80004 X17 4.26607 0.00000 0.00000 -0.00128 -0.00141 4.26467 Y17 -2.88136 0.00000 0.00000 -0.00059 -0.00060 -2.88196 Z17 3.66032 0.00000 0.00000 -0.00030 -0.00034 3.65998 X18 4.88360 0.00000 0.00000 -0.00123 -0.00137 4.88223 Y18 -5.35597 0.00000 0.00000 -0.00031 -0.00033 -5.35630 Z18 1.44309 0.00000 0.00000 -0.00058 -0.00062 1.44248 X19 -1.63224 0.00000 0.00000 -0.00161 -0.00164 -1.63388 Y19 1.06919 0.00001 0.00000 0.00051 0.00058 1.06977 Z19 -1.03636 0.00000 0.00000 0.00022 0.00012 -1.03624 X20 -3.54359 0.00000 0.00000 -0.00162 -0.00166 -3.54525 Y20 -1.78751 0.00000 0.00000 0.00033 0.00042 -1.78709 Z20 -3.93249 0.00000 0.00000 0.00008 -0.00004 -3.93254 X21 -0.97287 0.00000 0.00000 -0.00013 -0.00022 -0.97309 Y21 -5.97269 0.00000 0.00000 0.00161 0.00167 -5.97102 Z21 -3.98199 0.00000 0.00000 -0.00200 -0.00210 -3.98409 X22 0.55265 0.00000 0.00000 -0.00070 -0.00074 0.55192 Y22 -3.06879 0.00000 0.00000 0.00229 0.00233 -3.06646 Z22 -4.68195 0.00000 0.00000 -0.00041 -0.00049 -4.68244 X23 5.76833 0.00000 0.00000 0.00095 0.00092 5.76926 Y23 -2.43619 0.00000 0.00000 0.00055 0.00052 -2.43567 Z23 -5.58167 0.00000 0.00000 0.00008 0.00005 -5.58162 X24 5.55258 0.00000 0.00000 -0.00068 -0.00076 5.55181 Y24 -4.85209 0.00000 0.00000 0.00030 0.00027 -4.85181 Z24 -3.27363 0.00000 0.00000 -0.00038 -0.00040 -3.27403 X25 8.49009 0.00000 0.00000 0.00001 -0.00005 8.49005 Y25 -3.32009 0.00000 0.00000 -0.00058 -0.00064 -3.32073 Z25 -3.83035 0.00000 0.00000 0.00095 0.00096 -3.82940 X26 6.32481 0.00000 0.00000 0.00116 0.00118 6.32599 Y26 2.20789 0.00000 0.00000 0.00017 0.00014 2.20803 Z26 -4.10148 0.00000 0.00000 0.00084 0.00083 -4.10065 X27 9.10963 0.00000 0.00000 0.00055 0.00054 9.11017 Y27 1.17969 0.00000 0.00000 -0.00044 -0.00051 1.17918 Z27 -2.55364 0.00000 0.00000 0.00147 0.00148 -2.55216 X28 6.76041 0.00000 0.00000 0.00026 0.00026 6.76066 Y28 2.80438 0.00000 0.00000 -0.00039 -0.00043 2.80395 Z28 -0.81900 0.00000 0.00000 0.00109 0.00108 -0.81792 X29 -9.40096 0.00000 0.00000 -0.00157 -0.00163 -9.40259 Y29 -0.47265 0.00000 0.00000 -0.00361 -0.00343 -0.47608 Z29 0.01442 0.00000 0.00000 0.00282 0.00263 0.01706 X30 -9.50968 0.00000 0.00000 -0.00065 -0.00073 -9.51041 Y30 -3.42320 0.00000 0.00000 -0.00373 -0.00355 -3.42675 Z30 -1.58050 0.00000 0.00000 0.00305 0.00286 -1.57763 X31 -7.70777 0.00000 0.00000 -0.00292 -0.00296 -7.71072 Y31 -0.88243 0.00000 0.00000 -0.00272 -0.00257 -0.88500 Z31 -2.84237 0.00000 0.00000 0.00185 0.00168 -2.84069 X32 -7.90566 0.00000 0.00000 0.00176 0.00163 -7.90403 Y32 -2.89131 0.00000 0.00000 -0.00304 -0.00288 -2.89419 Z32 3.99302 0.00000 0.00000 0.00179 0.00162 3.99464 X33 -5.01829 0.00000 0.00000 0.00312 0.00297 -5.01532 Y33 -4.61194 0.00000 0.00000 -0.00060 -0.00049 -4.61243 Z33 3.80938 0.00000 0.00000 0.00047 0.00033 3.80970 X34 -7.81238 0.00000 0.00000 0.00340 0.00325 -7.80914 Y34 -5.80108 0.00000 0.00000 -0.00299 -0.00284 -5.80392 Z34 2.33078 0.00000 0.00000 0.00180 0.00163 2.33241 X35 -0.70080 0.00000 0.00000 -0.00024 -0.00037 -0.70117 Y35 -3.21102 0.00001 0.00000 -0.00008 -0.00002 -3.21104 Z35 3.44098 0.00000 0.00000 -0.00058 -0.00067 3.44031 X36 2.68911 0.00013 0.00000 -0.00110 -0.00115 2.68796 Y36 3.02702 -0.00006 0.00000 -0.00011 -0.00010 3.02692 Z36 3.42776 0.00007 0.00000 0.00016 0.00011 3.42786 X37 3.88722 -0.00010 0.00000 -0.00202 -0.00205 3.88516 Y37 2.53513 0.00003 0.00000 -0.00014 -0.00014 2.53499 Z37 1.84950 0.00013 0.00000 0.00018 0.00014 1.84964 X38 0.51611 -0.00001 0.00000 -0.00086 -0.00089 0.51522 Y38 4.38381 0.00001 0.00000 0.00026 0.00031 4.38412 Z38 3.12171 0.00002 0.00000 0.00008 0.00000 3.12171 X39 -0.07349 0.00000 0.00000 -0.00058 -0.00067 -0.07416 Y39 -1.63833 0.00000 0.00000 0.00020 0.00024 -1.63809 Z39 1.57866 -0.00001 0.00000 -0.00050 -0.00059 1.57807 X40 0.43105 0.00000 0.00000 -0.00063 -0.00072 0.43033 Y40 0.00929 -0.00001 0.00000 -0.00016 -0.00012 0.00918 Z40 3.64420 0.00000 0.00000 -0.00019 -0.00027 3.64393 X41 -0.56820 0.00000 0.00000 -0.00124 -0.00128 -0.56948 Y41 4.83613 -0.00001 0.00000 0.00048 0.00054 4.83667 Z41 4.80382 -0.00002 0.00000 -0.00029 -0.00038 4.80343 X42 -0.55476 0.00001 0.00000 0.00001 0.00003 -0.55473 Y42 5.22361 -0.00001 0.00000 0.00042 0.00048 5.22408 Z42 0.73497 0.00001 0.00000 -0.00031 -0.00040 0.73457 X43 0.85747 0.00000 0.00000 0.00078 0.00082 0.85829 Y43 5.29309 0.00000 0.00000 -0.00032 -0.00029 5.29280 Z43 -1.50630 0.00000 0.00000 0.00010 0.00002 -1.50628 X44 -3.11286 -0.00001 0.00000 0.00036 0.00038 -3.11248 Y44 5.90070 0.00000 0.00000 0.00194 0.00203 5.90273 Z44 0.65788 0.00000 0.00000 -0.00119 -0.00130 0.65658 X45 -0.28038 0.00001 0.00000 0.00191 0.00198 -0.27840 Y45 5.96084 0.00000 0.00000 0.00037 0.00042 5.96126 Z45 -3.76659 0.00000 0.00000 -0.00030 -0.00039 -3.76698 X46 2.84499 0.00001 0.00000 0.00056 0.00059 2.84558 Y46 4.81375 0.00000 0.00000 -0.00136 -0.00135 4.81240 Z46 -1.48304 0.00000 0.00000 0.00068 0.00063 -1.48242 X47 -4.25122 0.00000 0.00000 0.00152 0.00157 -4.24965 Y47 6.55648 0.00000 0.00000 0.00286 0.00296 6.55944 Z47 -1.60996 0.00000 0.00000 -0.00157 -0.00170 -1.61166 X48 -4.21530 -0.00001 0.00000 -0.00028 -0.00028 -4.21559 Y48 5.85740 0.00000 0.00000 0.00266 0.00276 5.86016 Z48 2.38452 0.00001 0.00000 -0.00153 -0.00166 2.38286 X49 -2.83964 -0.00001 0.00000 0.00228 0.00235 -2.83729 Y49 6.57625 0.00000 0.00000 0.00205 0.00214 6.57839 Z49 -3.82723 0.00000 0.00000 -0.00113 -0.00125 -3.82848 X50 0.82618 0.00000 0.00000 0.00256 0.00265 0.82882 Y50 6.00260 0.00000 0.00000 -0.00031 -0.00027 6.00233 Z50 -5.48886 -0.00001 0.00000 0.00006 -0.00002 -5.48888 X51 -6.23870 -0.00001 0.00000 0.00181 0.00187 -6.23682 Y51 7.04611 0.00001 0.00000 0.00428 0.00441 7.05052 Z51 -1.65125 0.00000 0.00000 -0.00220 -0.00235 -1.65360 X52 -3.72657 0.00000 0.00000 0.00319 0.00329 -3.72328 Y52 7.08608 0.00000 0.00000 0.00278 0.00287 7.08896 Z52 -5.60149 0.00000 0.00000 -0.00141 -0.00154 -5.60303 X53 3.45654 -0.00003 0.00000 -0.00007 -0.00014 3.45640 Y53 2.73225 0.00003 0.00000 0.00012 0.00012 2.73237 Z53 5.29759 -0.00018 0.00000 -0.00097 -0.00101 5.29658 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004408 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-2.112450D-07 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 2.499866 -1.647319 1.066444 2 8 0 3.546663 -0.740980 0.751966 3 6 0 1.340697 -1.228602 0.152330 4 8 0 1.831627 -0.109479 -0.536627 5 6 0 -1.023235 -0.399806 -0.134760 6 8 0 -2.324753 -0.442140 0.398754 7 6 0 -1.113381 -1.319851 -1.354901 8 8 0 -2.044303 -2.289251 -0.904998 9 6 0 0.194569 -1.950238 -1.791476 10 8 0 1.047766 -2.307512 -0.712992 11 6 0 3.763839 -1.105681 -1.643822 12 6 0 3.848376 1.192941 -0.620668 13 6 0 3.264808 -0.198685 -0.523458 14 6 0 -3.004614 -1.597520 -0.121516 15 6 0 -4.165843 -1.117114 -0.981561 16 6 0 -3.441897 -2.500173 1.012418 17 1 0 2.246883 -1.539610 2.119119 18 1 0 2.778313 -2.681436 0.849458 19 1 0 -0.777584 0.620431 -0.426206 20 1 0 -1.526337 -0.766110 -2.207900 21 1 0 -0.006854 -2.870783 -2.337972 22 1 0 0.713811 -1.253027 -2.455377 23 1 0 3.474263 -0.690991 -2.611581 24 1 0 3.342120 -2.106502 -1.554235 25 1 0 4.852602 -1.170190 -1.600326 26 1 0 3.510202 1.673411 -1.540220 27 1 0 4.937558 1.133349 -0.640463 28 1 0 3.553550 1.800475 0.235168 29 1 0 -4.849901 -0.517237 -0.377909 30 1 0 -4.711374 -1.971428 -1.387646 31 1 0 -3.804264 -0.500264 -1.806773 32 1 0 -4.162515 -1.977648 1.644794 33 1 0 -2.567712 -2.770077 1.603362 34 1 0 -3.915781 -3.399395 0.612868 35 8 0 -0.338338 -1.866644 1.720509 36 6 0 1.196113 1.520847 2.252846 37 1 0 1.922207 1.399517 1.462474 38 6 0 0.015919 2.178035 2.054711 39 6 0 0.020449 -0.906758 0.869660 40 8 0 0.118729 -0.151619 2.072293 41 1 0 -0.654598 2.276198 2.902983 42 6 0 -0.462062 2.728091 0.796595 43 6 0 0.387833 2.948563 -0.296862 44 6 0 -1.828915 3.002409 0.658381 45 6 0 -0.124644 3.398684 -1.502208 46 1 0 1.449785 2.762262 -0.206003 47 6 0 -2.340807 3.446812 -0.551609 48 1 0 -2.491705 2.837512 1.500567 49 6 0 -1.490475 3.639687 -1.635382 50 1 0 0.540153 3.562667 -2.341964 51 1 0 -3.402232 3.639818 -0.651308 52 1 0 -1.888896 3.985807 -2.582005 53 1 0 1.519597 1.278326 3.254884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468325 0.2055164 0.1504446 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 2914.8910634185 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 = 2914.8378300820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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 -0.000064 0.000045 0.000276 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 31648512. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2836 787. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2836 787. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439377 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000139 -0.000001610 0.000000006 2 8 0.000002892 -0.000000585 0.000005869 3 6 -0.000001137 -0.000000228 0.000000865 4 8 -0.000002984 0.000003196 -0.000000325 5 6 -0.000000235 -0.000000482 0.000000355 6 8 -0.000000123 0.000001307 0.000000873 7 6 0.000000540 -0.000000649 -0.000000503 8 8 -0.000000574 -0.000000842 -0.000001178 9 6 0.000000159 0.000000712 0.000000227 10 8 -0.000000522 -0.000000390 0.000000015 11 6 -0.000001041 -0.000000570 0.000003577 12 6 0.000000375 -0.000002124 0.000002704 13 6 0.000000394 0.000000708 0.000000703 14 6 0.000000134 -0.000000794 -0.000000744 15 6 0.000001077 -0.000000273 -0.000000874 16 6 0.000000946 0.000000183 -0.000001401 17 1 -0.000000927 -0.000000456 0.000002463 18 1 -0.000000560 -0.000000703 0.000000067 19 1 -0.000000121 0.000000392 0.000000356 20 1 0.000000016 0.000000479 -0.000000180 21 1 0.000000236 0.000000414 -0.000000542 22 1 0.000000254 0.000000590 0.000000322 23 1 -0.000001787 0.000003079 -0.000006625 24 1 -0.000000068 -0.000001972 0.000001946 25 1 0.000008282 -0.000001276 -0.000000088 26 1 -0.000001008 0.000002319 -0.000002888 27 1 0.000003048 -0.000000906 0.000001629 28 1 0.000000665 0.000002385 0.000002889 29 1 0.000000059 0.000000045 0.000000248 30 1 -0.000000077 -0.000000948 -0.000000725 31 1 -0.000000292 -0.000000059 -0.000000068 32 1 -0.000000007 -0.000000649 -0.000000152 33 1 -0.000002301 -0.000002196 0.000000535 34 1 0.000000051 -0.000001277 -0.000001181 35 8 0.000002570 0.000000968 -0.000002331 36 6 -0.000034755 0.000017201 -0.000039955 37 1 0.000031734 -0.000009492 -0.000035489 38 6 -0.000006898 0.000003175 -0.000006379 39 6 -0.000001034 -0.000000811 0.000004904 40 8 -0.000001406 0.000002462 -0.000000981 41 1 0.000002301 0.000002756 0.000002024 42 6 -0.000007349 0.000003048 -0.000002847 43 6 -0.000003822 0.000001385 -0.000003325 44 6 0.000002501 -0.000000466 -0.000004273 45 6 -0.000005731 0.000000339 0.000003986 46 1 -0.000005988 0.000000453 -0.000001018 47 6 0.000001269 -0.000001398 0.000003189 48 1 0.000002871 0.000000008 -0.000003535 49 6 0.000004722 -0.000001749 0.000001602 50 1 -0.000003456 0.000000016 0.000003521 51 1 0.000008338 -0.000002415 0.000000958 52 1 0.000002576 -0.000001893 0.000004944 53 1 0.000006333 -0.000010410 0.000066831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066831 RMS 0.000008299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13993 0.00016 0.00035 0.00038 0.00070 Eigenvalues --- 0.00090 0.00116 0.00138 0.00153 0.00183 Eigenvalues --- 0.00204 0.00235 0.00259 0.00296 0.00405 Eigenvalues --- 0.00443 0.00540 0.00660 0.00763 0.00821 Eigenvalues --- 0.00868 0.00941 0.01168 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02019 0.02587 Eigenvalues --- 0.02703 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03541 0.03702 0.04160 0.04483 0.04641 Eigenvalues --- 0.04655 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05503 0.05631 0.05807 0.05911 0.05936 Eigenvalues --- 0.06259 0.06479 0.06571 0.06731 0.07048 Eigenvalues --- 0.07223 0.07412 0.07671 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10318 0.10500 0.10606 0.10720 0.11217 Eigenvalues --- 0.11511 0.11795 0.12028 0.12320 0.12702 Eigenvalues --- 0.13139 0.13312 0.13810 0.14688 0.15004 Eigenvalues --- 0.15564 0.16738 0.17822 0.18483 0.18555 Eigenvalues --- 0.19592 0.19777 0.20559 0.20782 0.21192 Eigenvalues --- 0.21941 0.22360 0.23185 0.23578 0.24442 Eigenvalues --- 0.24893 0.26261 0.26981 0.29972 0.32482 Eigenvalues --- 0.33277 0.36445 0.37681 0.37931 0.42216 Eigenvalues --- 0.43959 0.45988 0.46223 0.49249 0.49693 Eigenvalues --- 0.50372 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60066 0.61579 0.63087 0.63134 0.66772 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78508 0.78743 0.79253 0.80469 Eigenvalues --- 0.80983 0.83743 0.83829 0.84585 0.84872 Eigenvalues --- 0.85626 0.85738 0.86840 0.87513 0.88457 Eigenvalues --- 0.89548 0.90098 0.91378 0.93520 0.94403 Eigenvalues --- 1.01131 1.01892 1.04250 1.10615 1.14359 Eigenvalues --- 1.28342 1.30628 1.32472 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73449 -0.36951 0.34292 -0.23166 0.19657 Z35 X38 X36 Y38 Z40 1 -0.16830 -0.14418 -0.12077 -0.11000 -0.10707 RFO step: Lambda0=1.031474905D-11 Lambda=-1.12767426D-07. Linear search not attempted -- option 19 set. TrRot= -0.000010 0.000018 -0.000046 -0.000002 -0.000003 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52591 0.00000 0.00000 -0.00071 -0.00074 4.52517 Y1 -3.33531 0.00000 0.00000 -0.00119 -0.00119 -3.33650 Z1 1.67167 0.00000 0.00000 -0.00012 -0.00015 1.67151 X2 6.53944 0.00000 0.00000 -0.00008 -0.00010 6.53934 Y2 -1.84989 0.00000 0.00000 -0.00152 -0.00153 -1.85142 Z2 0.70268 0.00001 0.00000 0.00072 0.00069 0.70337 X3 2.22753 0.00000 0.00000 -0.00024 -0.00026 2.22726 Y3 -2.57460 0.00000 0.00000 0.00011 0.00011 -2.57448 Z3 0.07567 0.00000 0.00000 -0.00019 -0.00023 0.07545 X4 3.15251 0.00000 0.00000 0.00056 0.00055 3.15306 Y4 -0.68883 0.00000 0.00000 0.00044 0.00044 -0.68839 Z4 -1.54189 0.00000 0.00000 0.00064 0.00060 -1.54129 X5 -2.16241 0.00000 0.00000 -0.00065 -0.00066 -2.16307 Y5 -0.74692 0.00000 0.00000 0.00015 0.00018 -0.74675 Z5 -0.22620 0.00000 0.00000 0.00068 0.00063 -0.22557 X6 -4.50789 0.00000 0.00000 -0.00047 -0.00048 -4.50838 Y6 -0.53294 0.00000 0.00000 -0.00091 -0.00087 -0.53381 Z6 1.00870 0.00000 0.00000 0.00125 0.00119 1.00989 X7 -2.67487 0.00000 0.00000 -0.00060 -0.00062 -2.67549 Y7 -2.70783 0.00000 0.00000 0.00094 0.00097 -2.70686 Z7 -2.29029 0.00000 0.00000 -0.00006 -0.00011 -2.29040 X8 -4.45282 0.00000 0.00000 -0.00006 -0.00009 -4.45291 Y8 -4.29998 0.00000 0.00000 0.00003 0.00007 -4.29991 Z8 -1.07482 0.00000 0.00000 -0.00048 -0.00053 -1.07536 X9 -0.38004 0.00000 0.00000 -0.00041 -0.00043 -0.38047 Y9 -4.16302 0.00000 0.00000 0.00184 0.00186 -4.16116 Z9 -3.19862 0.00000 0.00000 -0.00091 -0.00095 -3.19957 X10 1.38297 0.00000 0.00000 -0.00057 -0.00060 1.38237 Y10 -4.73170 0.00000 0.00000 0.00079 0.00080 -4.73090 Z10 -1.25508 0.00000 0.00000 -0.00108 -0.00112 -1.25620 X11 6.44678 0.00000 0.00000 0.00029 0.00028 6.44705 Y11 -3.05498 0.00000 0.00000 0.00049 0.00048 -3.05450 Z11 -3.73351 0.00000 0.00000 0.00010 0.00007 -3.73344 X12 7.07757 0.00000 0.00000 0.00144 0.00145 7.07902 Y12 1.44875 0.00000 0.00000 -0.00036 -0.00037 1.44838 Z12 -2.33685 0.00000 0.00000 0.00230 0.00227 -2.33458 X13 5.83323 0.00000 0.00000 0.00053 0.00052 5.83375 Y13 -1.05572 0.00000 0.00000 -0.00024 -0.00025 -1.05598 Z13 -1.74957 0.00000 0.00000 0.00095 0.00092 -1.74865 X14 -6.02195 0.00000 0.00000 -0.00009 -0.00012 -6.02207 Y14 -2.70787 0.00000 0.00000 -0.00101 -0.00096 -2.70884 Z14 0.40743 0.00000 0.00000 0.00060 0.00054 0.40796 X15 -8.30646 0.00000 0.00000 -0.00063 -0.00065 -8.30711 Y15 -1.82023 0.00000 0.00000 -0.00083 -0.00077 -1.82100 Z15 -1.10059 0.00000 0.00000 0.00152 0.00146 -1.09914 X16 -6.73543 0.00000 0.00000 0.00068 0.00064 -6.73479 Y16 -4.10449 0.00000 0.00000 -0.00240 -0.00235 -4.10683 Z16 2.80004 0.00000 0.00000 0.00003 -0.00003 2.80001 X17 4.26467 0.00000 0.00000 -0.00088 -0.00091 4.26376 Y17 -2.88196 0.00000 0.00000 -0.00183 -0.00183 -2.88379 Z17 3.65998 0.00000 0.00000 0.00000 -0.00003 3.65995 X18 4.88223 0.00000 0.00000 -0.00135 -0.00139 4.88084 Y18 -5.35630 0.00000 0.00000 -0.00123 -0.00123 -5.35753 Z18 1.44248 0.00000 0.00000 -0.00079 -0.00083 1.44165 X19 -1.63388 0.00000 0.00000 -0.00131 -0.00131 -1.63519 Y19 1.06977 0.00000 0.00000 0.00062 0.00065 1.07042 Z19 -1.03624 0.00000 0.00000 0.00131 0.00126 -1.03498 X20 -3.54525 0.00000 0.00000 -0.00103 -0.00104 -3.54629 Y20 -1.78709 0.00000 0.00000 0.00147 0.00150 -1.78558 Z20 -3.93254 0.00000 0.00000 0.00046 0.00040 -3.93213 X21 -0.97309 0.00000 0.00000 -0.00012 -0.00014 -0.97323 Y21 -5.97102 0.00000 0.00000 0.00228 0.00231 -5.96871 Z21 -3.98409 0.00000 0.00000 -0.00216 -0.00221 -3.98629 X22 0.55192 0.00000 0.00000 -0.00042 -0.00043 0.55149 Y22 -3.06646 0.00000 0.00000 0.00294 0.00296 -3.06350 Z22 -4.68244 0.00000 0.00000 -0.00009 -0.00014 -4.68258 X23 5.76926 0.00000 0.00000 0.00040 0.00039 5.76965 Y23 -2.43567 0.00000 0.00000 0.00142 0.00141 -2.43427 Z23 -5.58162 -0.00001 0.00000 0.00033 0.00030 -5.58132 X24 5.55181 0.00000 0.00000 0.00002 0.00000 5.55181 Y24 -4.85181 0.00000 0.00000 0.00041 0.00041 -4.85141 Z24 -3.27403 0.00000 0.00000 -0.00066 -0.00069 -3.27472 X25 8.49005 0.00001 0.00000 0.00029 0.00027 8.49032 Y25 -3.32073 0.00000 0.00000 0.00021 0.00018 -3.32055 Z25 -3.82940 0.00000 0.00000 0.00000 -0.00002 -3.82942 X26 6.32599 0.00000 0.00000 0.00214 0.00215 6.32814 Y26 2.20803 0.00000 0.00000 0.00067 0.00066 2.20869 Z26 -4.10065 0.00000 0.00000 0.00242 0.00239 -4.09826 X27 9.11017 0.00000 0.00000 0.00141 0.00142 9.11159 Y27 1.17918 0.00000 0.00000 -0.00096 -0.00099 1.17819 Z27 -2.55216 0.00000 0.00000 0.00269 0.00267 -2.54949 X28 6.76066 0.00000 0.00000 0.00160 0.00161 6.76227 Y28 2.80395 0.00000 0.00000 -0.00086 -0.00088 2.80307 Z28 -0.81792 0.00000 0.00000 0.00280 0.00278 -0.81515 X29 -9.40259 0.00000 0.00000 -0.00073 -0.00075 -9.40334 Y29 -0.47608 0.00000 0.00000 -0.00167 -0.00161 -0.47769 Z29 0.01706 0.00000 0.00000 0.00245 0.00238 0.01943 X30 -9.51041 0.00000 0.00000 -0.00033 -0.00035 -9.51076 Y30 -3.42675 0.00000 0.00000 -0.00090 -0.00083 -3.42759 Z30 -1.57763 0.00000 0.00000 0.00097 0.00089 -1.57674 X31 -7.71072 0.00000 0.00000 -0.00124 -0.00124 -7.71197 Y31 -0.88500 0.00000 0.00000 0.00021 0.00026 -0.88474 Z31 -2.84069 0.00000 0.00000 0.00187 0.00181 -2.83888 X32 -7.90403 0.00000 0.00000 0.00070 0.00066 -7.90337 Y32 -2.89419 0.00000 0.00000 -0.00328 -0.00322 -2.89741 Z32 3.99464 0.00000 0.00000 0.00094 0.00087 3.99551 X33 -5.01532 0.00000 0.00000 0.00091 0.00087 -5.01445 Y33 -4.61243 0.00000 0.00000 -0.00272 -0.00268 -4.61511 Z33 3.80970 0.00000 0.00000 -0.00053 -0.00059 3.80911 X34 -7.80914 0.00000 0.00000 0.00089 0.00085 -7.80829 Y34 -5.80392 0.00000 0.00000 -0.00234 -0.00228 -5.80620 Z34 2.33241 0.00000 0.00000 -0.00071 -0.00077 2.33164 X35 -0.70117 0.00000 0.00000 0.00032 0.00028 -0.70089 Y35 -3.21104 0.00000 0.00000 0.00018 0.00020 -3.21084 Z35 3.44031 0.00000 0.00000 0.00027 0.00022 3.44053 X36 2.68796 -0.00003 0.00000 0.00004 0.00004 2.68800 Y36 3.02692 0.00002 0.00000 0.00030 0.00031 3.02723 Z36 3.42786 -0.00004 0.00000 -0.00087 -0.00091 3.42695 X37 3.88516 0.00003 0.00000 0.00044 0.00043 3.88560 Y37 2.53499 -0.00001 0.00000 -0.00029 -0.00029 2.53470 Z37 1.84964 -0.00004 0.00000 -0.00067 -0.00070 1.84894 X38 0.51522 -0.00001 0.00000 0.00037 0.00037 0.51560 Y38 4.38412 0.00000 0.00000 0.00078 0.00080 4.38492 Z38 3.12171 -0.00001 0.00000 -0.00121 -0.00125 3.12046 X39 -0.07416 0.00000 0.00000 -0.00010 -0.00013 -0.07428 Y39 -1.63809 0.00000 0.00000 0.00012 0.00014 -1.63794 Z39 1.57807 0.00000 0.00000 0.00008 0.00003 1.57811 X40 0.43033 0.00000 0.00000 0.00023 0.00021 0.43055 Y40 0.00918 0.00000 0.00000 0.00025 0.00027 0.00944 Z40 3.64393 0.00000 0.00000 -0.00016 -0.00020 3.64373 X41 -0.56948 0.00000 0.00000 0.00066 0.00066 -0.56882 Y41 4.83667 0.00000 0.00000 0.00140 0.00142 4.83809 Z41 4.80343 0.00000 0.00000 -0.00118 -0.00123 4.80221 X42 -0.55473 -0.00001 0.00000 0.00026 0.00027 -0.55446 Y42 5.22408 0.00000 0.00000 0.00060 0.00062 5.22470 Z42 0.73457 0.00000 0.00000 -0.00116 -0.00121 0.73336 X43 0.85829 0.00000 0.00000 -0.00030 -0.00028 0.85801 Y43 5.29280 0.00000 0.00000 -0.00067 -0.00066 5.29215 Z43 -1.50628 0.00000 0.00000 -0.00153 -0.00158 -1.50786 X44 -3.11248 0.00000 0.00000 0.00055 0.00056 -3.11192 Y44 5.90273 0.00000 0.00000 0.00167 0.00170 5.90443 Z44 0.65658 0.00000 0.00000 -0.00067 -0.00072 0.65586 X45 -0.27840 -0.00001 0.00000 -0.00059 -0.00057 -0.27897 Y45 5.96126 0.00000 0.00000 -0.00071 -0.00069 5.96056 Z45 -3.76698 0.00000 0.00000 -0.00136 -0.00141 -3.76839 X46 2.84558 -0.00001 0.00000 -0.00056 -0.00054 2.84504 Y46 4.81240 0.00000 0.00000 -0.00170 -0.00170 4.81070 Z46 -1.48242 0.00000 0.00000 -0.00195 -0.00199 -1.48440 X47 -4.24965 0.00000 0.00000 0.00026 0.00028 -4.24937 Y47 6.55944 0.00000 0.00000 0.00159 0.00163 6.56107 Z47 -1.61166 0.00000 0.00000 -0.00050 -0.00055 -1.61221 X48 -4.21559 0.00000 0.00000 0.00100 0.00101 -4.21457 Y48 5.86016 0.00000 0.00000 0.00262 0.00266 5.86282 Z48 2.38286 0.00000 0.00000 -0.00037 -0.00043 2.38243 X49 -2.83729 0.00000 0.00000 -0.00030 -0.00027 -2.83756 Y49 6.57839 0.00000 0.00000 0.00043 0.00046 6.57885 Z49 -3.82848 0.00000 0.00000 -0.00084 -0.00089 -3.82936 X50 0.82882 0.00000 0.00000 -0.00106 -0.00103 0.82780 Y50 6.00233 0.00000 0.00000 -0.00166 -0.00165 6.00068 Z50 -5.48888 0.00000 0.00000 -0.00166 -0.00170 -5.49058 X51 -6.23682 0.00001 0.00000 0.00049 0.00052 -6.23630 Y51 7.05052 0.00000 0.00000 0.00245 0.00250 7.05302 Z51 -1.65360 0.00000 0.00000 -0.00009 -0.00015 -1.65375 X52 -3.72328 0.00000 0.00000 -0.00051 -0.00048 -3.72376 Y52 7.08896 0.00000 0.00000 0.00039 0.00042 7.08938 Z52 -5.60303 0.00000 0.00000 -0.00071 -0.00077 -5.60379 X53 3.45640 0.00001 0.00000 -0.00066 -0.00068 3.45573 Y53 2.73237 -0.00001 0.00000 0.00047 0.00048 2.73284 Z53 5.29658 0.00007 0.00000 -0.00021 -0.00025 5.29633 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003221 0.001800 NO RMS Displacement 0.001128 0.001200 YES Predicted change in Energy=-5.639108D-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 2.499412 -1.648452 1.065852 2 8 0 3.546604 -0.742393 0.751916 3 6 0 1.340436 -1.228739 0.151945 4 8 0 1.831828 -0.109410 -0.536357 5 6 0 -1.023670 -0.399650 -0.134422 6 8 0 -2.325052 -0.442497 0.399413 7 6 0 -1.113977 -1.319013 -1.355051 8 8 0 -2.044649 -2.288809 -0.905499 9 6 0 0.193975 -1.948959 -1.792197 10 8 0 1.047160 -2.307066 -0.713987 11 6 0 3.763732 -1.105609 -1.644134 12 6 0 3.849146 1.192289 -0.619432 13 6 0 3.264996 -0.199171 -0.523172 14 6 0 -3.004854 -1.597706 -0.121338 15 6 0 -4.166414 -1.116990 -0.980763 16 6 0 -3.441688 -2.501166 1.012134 17 1 0 2.246439 -1.541241 2.118580 18 1 0 2.777415 -2.682568 0.848283 19 1 0 -0.778309 0.620795 -0.425389 20 1 0 -1.527188 -0.764845 -2.207654 21 1 0 -0.007395 -2.869064 -2.339452 22 1 0 0.713177 -1.251168 -2.455524 23 1 0 3.474155 -0.690243 -2.611626 24 1 0 3.341794 -2.106396 -1.555108 25 1 0 4.852504 -1.170402 -1.600787 26 1 0 3.511293 1.673511 -1.538721 27 1 0 4.938308 1.132224 -0.639136 28 1 0 3.554525 1.799423 0.236770 29 1 0 -4.850426 -0.517633 -0.376537 30 1 0 -4.711884 -1.971160 -1.387239 31 1 0 -3.805186 -0.499544 -1.805682 32 1 0 -4.162204 -1.979175 1.645068 33 1 0 -2.567336 -2.771403 1.602676 34 1 0 -3.915562 -3.400177 0.612088 35 8 0 -0.338313 -1.866813 1.720394 36 6 0 1.196495 1.520525 2.252606 37 1 0 1.922746 1.398927 1.462264 38 6 0 0.016540 2.178175 2.054526 39 6 0 0.020331 -0.906858 0.869561 40 8 0 0.118961 -0.151843 2.072217 41 1 0 -0.653787 2.276608 2.902923 42 6 0 -0.461506 2.728399 0.796541 43 6 0 0.388123 2.948292 -0.297227 44 6 0 -1.828249 3.003450 0.658794 45 6 0 -0.124536 3.398637 -1.502393 46 1 0 1.449983 2.761321 -0.206757 47 6 0 -2.340319 3.448059 -0.551018 48 1 0 -2.490819 2.838986 1.501226 49 6 0 -1.490262 3.640408 -1.635085 50 1 0 0.540037 3.562188 -2.342396 51 1 0 -3.401656 3.641650 -0.650344 52 1 0 -1.888815 3.986700 -2.581573 53 1 0 1.519601 1.277818 3.254901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468053 0.2055092 0.1504283 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 2914.8265726855 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 = 2914.7733429778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.67D-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 -0.000077 -0.000030 0.000064 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 31726512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 786. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3245 394. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 786. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2256 795. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439378 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000782 0.000000498 0.000000417 2 8 0.000000159 0.000002867 -0.000002311 3 6 -0.000000574 0.000000141 -0.000000047 4 8 0.000001443 -0.000001040 0.000000254 5 6 0.000000349 0.000000005 -0.000001215 6 8 0.000000242 -0.000001275 -0.000002111 7 6 0.000000327 0.000000231 -0.000000408 8 8 0.000000554 0.000001140 0.000000253 9 6 0.000000813 0.000000353 0.000000199 10 8 0.000000223 0.000001205 -0.000000247 11 6 0.000001350 0.000001188 -0.000000617 12 6 -0.000000502 0.000001433 0.000000725 13 6 0.000001657 -0.000000145 0.000000233 14 6 0.000000013 0.000000069 -0.000000725 15 6 0.000000007 -0.000000473 -0.000000772 16 6 -0.000000910 -0.000000381 -0.000000720 17 1 -0.000000371 0.000000625 0.000000568 18 1 -0.000000237 0.000000291 0.000000447 19 1 0.000000113 -0.000000755 -0.000000517 20 1 0.000000624 -0.000000702 0.000000494 21 1 0.000000258 0.000000096 0.000000130 22 1 0.000000084 -0.000000286 0.000000282 23 1 0.000002622 -0.000002602 0.000005095 24 1 -0.000000278 0.000002292 -0.000000333 25 1 -0.000004608 0.000000759 0.000002038 26 1 0.000001408 -0.000001472 0.000001708 27 1 0.000000014 0.000000339 0.000000068 28 1 -0.000000485 -0.000001831 -0.000001636 29 1 0.000000390 -0.000000830 -0.000001287 30 1 0.000000460 0.000000592 -0.000000335 31 1 0.000000315 -0.000000356 0.000000086 32 1 0.000000227 -0.000000384 -0.000001046 33 1 0.000001051 0.000001776 -0.000001259 34 1 0.000000109 0.000001022 0.000000053 35 8 -0.000002200 -0.000000110 0.000001147 36 6 0.000029575 -0.000012193 0.000027462 37 1 -0.000022960 0.000010019 0.000032090 38 6 0.000004111 -0.000003109 0.000005003 39 6 0.000001004 0.000001000 -0.000004035 40 8 -0.000000753 -0.000003225 0.000000368 41 1 -0.000001911 -0.000001951 -0.000001299 42 6 0.000000320 -0.000001287 0.000001965 43 6 0.000003170 -0.000000566 0.000001353 44 6 0.000000521 -0.000001420 0.000002543 45 6 -0.000000936 -0.000000105 -0.000003423 46 1 0.000000147 -0.000001293 0.000000472 47 6 -0.000002309 0.000000582 -0.000001911 48 1 -0.000001146 -0.000000474 0.000002802 49 6 0.000000258 0.000000181 -0.000002930 50 1 0.000000731 -0.000000105 -0.000003372 51 1 -0.000002749 0.000000520 -0.000000669 52 1 -0.000001997 0.000000606 -0.000003803 53 1 -0.000008944 0.000008541 -0.000051227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051227 RMS 0.000006422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13993 0.00012 0.00037 0.00046 0.00069 Eigenvalues --- 0.00089 0.00116 0.00136 0.00153 0.00183 Eigenvalues --- 0.00201 0.00233 0.00259 0.00295 0.00403 Eigenvalues --- 0.00442 0.00533 0.00659 0.00764 0.00822 Eigenvalues --- 0.00868 0.00941 0.01168 0.01460 0.01493 Eigenvalues --- 0.01518 0.01881 0.01908 0.02019 0.02588 Eigenvalues --- 0.02713 0.02905 0.03067 0.03218 0.03443 Eigenvalues --- 0.03541 0.03702 0.04161 0.04483 0.04646 Eigenvalues --- 0.04656 0.05057 0.05117 0.05303 0.05465 Eigenvalues --- 0.05504 0.05631 0.05810 0.05910 0.05936 Eigenvalues --- 0.06259 0.06479 0.06571 0.06731 0.07048 Eigenvalues --- 0.07223 0.07412 0.07671 0.08357 0.08761 Eigenvalues --- 0.08953 0.09437 0.09685 0.09828 0.10283 Eigenvalues --- 0.10317 0.10500 0.10606 0.10720 0.11217 Eigenvalues --- 0.11511 0.11796 0.12028 0.12321 0.12703 Eigenvalues --- 0.13139 0.13312 0.13811 0.14688 0.15004 Eigenvalues --- 0.15564 0.16740 0.17822 0.18483 0.18555 Eigenvalues --- 0.19599 0.19777 0.20559 0.20782 0.21192 Eigenvalues --- 0.21941 0.22360 0.23185 0.23578 0.24442 Eigenvalues --- 0.24893 0.26261 0.26981 0.29972 0.32495 Eigenvalues --- 0.33278 0.36445 0.37681 0.37931 0.42217 Eigenvalues --- 0.43959 0.45988 0.46223 0.49250 0.49701 Eigenvalues --- 0.50377 0.53216 0.55495 0.57108 0.58122 Eigenvalues --- 0.60066 0.61579 0.63092 0.63137 0.66773 Eigenvalues --- 0.68559 0.69150 0.72330 0.74448 0.75807 Eigenvalues --- 0.76139 0.78508 0.78743 0.79253 0.80469 Eigenvalues --- 0.80983 0.83743 0.83829 0.84585 0.84872 Eigenvalues --- 0.85626 0.85739 0.86840 0.87513 0.88457 Eigenvalues --- 0.89548 0.90098 0.91378 0.93520 0.94403 Eigenvalues --- 1.01131 1.01892 1.04250 1.10615 1.14360 Eigenvalues --- 1.28345 1.30628 1.32475 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73449 -0.36959 0.34292 -0.23164 0.19660 Z35 X38 X36 Y38 Z40 1 -0.16828 -0.14406 -0.12070 -0.10997 -0.10703 RFO step: Lambda0=7.771878974D-11 Lambda=-3.33798998D-08. Linear search not attempted -- option 19 set. TrRot= -0.000004 0.000003 0.000003 0.000002 0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52517 0.00000 0.00000 0.00016 0.00017 4.52534 Y1 -3.33650 0.00000 0.00000 0.00026 0.00029 -3.33621 Z1 1.67151 0.00000 0.00000 0.00005 0.00005 1.67156 X2 6.53934 0.00000 0.00000 0.00004 0.00004 6.53939 Y2 -1.85142 0.00000 0.00000 0.00040 0.00043 -1.85099 Z2 0.70337 0.00000 0.00000 0.00001 0.00001 0.70337 X3 2.22726 0.00000 0.00000 0.00013 0.00014 2.22740 Y3 -2.57448 0.00000 0.00000 -0.00002 -0.00001 -2.57449 Z3 0.07545 0.00000 0.00000 -0.00005 -0.00005 0.07539 X4 3.15306 0.00000 0.00000 0.00006 0.00006 3.15311 Y4 -0.68839 0.00000 0.00000 -0.00016 -0.00014 -0.68853 Z4 -1.54129 0.00000 0.00000 -0.00026 -0.00026 -1.54155 X5 -2.16307 0.00000 0.00000 0.00026 0.00026 -2.16281 Y5 -0.74675 0.00000 0.00000 0.00005 0.00004 -0.74671 Z5 -0.22557 0.00000 0.00000 -0.00034 -0.00034 -0.22591 X6 -4.50838 0.00000 0.00000 0.00021 0.00021 -4.50817 Y6 -0.53381 0.00000 0.00000 0.00039 0.00038 -0.53344 Z6 1.00989 0.00000 0.00000 -0.00051 -0.00050 1.00939 X7 -2.67549 0.00000 0.00000 0.00021 0.00022 -2.67527 Y7 -2.70686 0.00000 0.00000 -0.00018 -0.00019 -2.70705 Z7 -2.29040 0.00000 0.00000 -0.00011 -0.00010 -2.29050 X8 -4.45291 0.00000 0.00000 0.00006 0.00008 -4.45283 Y8 -4.29991 0.00000 0.00000 0.00010 0.00008 -4.29984 Z8 -1.07536 0.00000 0.00000 0.00004 0.00004 -1.07531 X9 -0.38047 0.00000 0.00000 0.00016 0.00017 -0.38030 Y9 -4.16116 0.00000 0.00000 -0.00042 -0.00042 -4.16158 Z9 -3.19957 0.00000 0.00000 0.00012 0.00012 -3.19945 X10 1.38237 0.00000 0.00000 0.00018 0.00020 1.38257 Y10 -4.73090 0.00000 0.00000 -0.00018 -0.00017 -4.73107 Z10 -1.25620 0.00000 0.00000 0.00017 0.00017 -1.25603 X11 6.44705 0.00000 0.00000 0.00024 0.00025 6.44730 Y11 -3.05450 0.00000 0.00000 -0.00038 -0.00034 -3.05485 Z11 -3.73344 0.00000 0.00000 0.00027 0.00027 -3.73317 X12 7.07902 0.00000 0.00000 -0.00005 -0.00006 7.07896 Y12 1.44838 0.00000 0.00000 -0.00009 -0.00006 1.44832 Z12 -2.33458 0.00000 0.00000 -0.00053 -0.00053 -2.33511 X13 5.83375 0.00000 0.00000 0.00008 0.00008 5.83383 Y13 -1.05598 0.00000 0.00000 -0.00005 -0.00002 -1.05600 Z13 -1.74865 0.00000 0.00000 -0.00014 -0.00014 -1.74879 X14 -6.02207 0.00000 0.00000 0.00009 0.00010 -6.02196 Y14 -2.70884 0.00000 0.00000 0.00041 0.00039 -2.70845 Z14 0.40796 0.00000 0.00000 -0.00026 -0.00026 0.40770 X15 -8.30711 0.00000 0.00000 0.00022 0.00023 -8.30688 Y15 -1.82100 0.00000 0.00000 0.00034 0.00030 -1.82069 Z15 -1.09914 0.00000 0.00000 -0.00050 -0.00049 -1.09963 X16 -6.73479 0.00000 0.00000 -0.00008 -0.00007 -6.73486 Y16 -4.10683 0.00000 0.00000 0.00084 0.00082 -4.10602 Z16 2.80001 0.00000 0.00000 -0.00007 -0.00007 2.79994 X17 4.26376 0.00000 0.00000 0.00007 0.00008 4.26384 Y17 -2.88379 0.00000 0.00000 0.00035 0.00037 -2.88342 Z17 3.65995 0.00000 0.00000 0.00001 0.00001 3.65996 X18 4.88084 0.00000 0.00000 0.00034 0.00037 4.88121 Y18 -5.35753 0.00000 0.00000 0.00028 0.00031 -5.35722 Z18 1.44165 0.00000 0.00000 0.00017 0.00017 1.44182 X19 -1.63519 0.00000 0.00000 0.00046 0.00045 -1.63474 Y19 1.07042 0.00000 0.00000 -0.00012 -0.00012 1.07030 Z19 -1.03498 0.00000 0.00000 -0.00055 -0.00055 -1.03553 X20 -3.54629 0.00000 0.00000 0.00032 0.00032 -3.54596 Y20 -1.78558 0.00000 0.00000 -0.00034 -0.00035 -1.78593 Z20 -3.93213 0.00000 0.00000 -0.00025 -0.00024 -3.93238 X21 -0.97323 0.00000 0.00000 0.00008 0.00011 -0.97313 Y21 -5.96871 0.00000 0.00000 -0.00052 -0.00052 -5.96924 Z21 -3.98629 0.00000 0.00000 0.00041 0.00041 -3.98588 X22 0.55149 0.00000 0.00000 0.00017 0.00018 0.55167 Y22 -3.06350 0.00000 0.00000 -0.00069 -0.00068 -3.06418 Z22 -4.68258 0.00000 0.00000 -0.00007 -0.00007 -4.68265 X23 5.76965 0.00000 0.00000 0.00063 0.00064 5.77028 Y23 -2.43427 0.00000 0.00000 -0.00063 -0.00060 -2.43487 Z23 -5.58132 0.00001 0.00000 0.00007 0.00007 -5.58125 X24 5.55181 0.00000 0.00000 0.00000 0.00002 5.55183 Y24 -4.85141 0.00000 0.00000 -0.00022 -0.00019 -4.85160 Z24 -3.27472 0.00000 0.00000 0.00037 0.00037 -3.27435 X25 8.49032 0.00000 0.00000 0.00021 0.00022 8.49054 Y25 -3.32055 0.00000 0.00000 -0.00055 -0.00050 -3.32105 Z25 -3.82942 0.00000 0.00000 0.00070 0.00069 -3.82873 X26 6.32814 0.00000 0.00000 0.00009 0.00008 6.32821 Y26 2.20869 0.00000 0.00000 -0.00054 -0.00051 2.20818 Z26 -4.09826 0.00000 0.00000 -0.00077 -0.00077 -4.09903 X27 9.11159 0.00000 0.00000 -0.00001 -0.00002 9.11157 Y27 1.17819 0.00000 0.00000 0.00002 0.00006 1.17825 Z27 -2.54949 0.00000 0.00000 -0.00026 -0.00026 -2.54975 X28 6.76227 0.00000 0.00000 -0.00034 -0.00036 6.76191 Y28 2.80307 0.00000 0.00000 0.00020 0.00023 2.80330 Z28 -0.81515 0.00000 0.00000 -0.00087 -0.00087 -0.81601 X29 -9.40334 0.00000 0.00000 0.00027 0.00027 -9.40307 Y29 -0.47769 0.00000 0.00000 0.00059 0.00055 -0.47714 Z29 0.01943 0.00000 0.00000 -0.00076 -0.00075 0.01869 X30 -9.51076 0.00000 0.00000 0.00013 0.00014 -9.51062 Y30 -3.42759 0.00000 0.00000 0.00036 0.00031 -3.42727 Z30 -1.57674 0.00000 0.00000 -0.00030 -0.00029 -1.57703 X31 -7.71197 0.00000 0.00000 0.00037 0.00037 -7.71160 Y31 -0.88474 0.00000 0.00000 0.00003 -0.00001 -0.88475 Z31 -2.83888 0.00000 0.00000 -0.00061 -0.00061 -2.83949 X32 -7.90337 0.00000 0.00000 -0.00009 -0.00008 -7.90345 Y32 -2.89741 0.00000 0.00000 0.00109 0.00106 -2.89635 Z32 3.99551 0.00000 0.00000 -0.00034 -0.00034 3.99518 X33 -5.01445 0.00000 0.00000 -0.00012 -0.00010 -5.01455 Y33 -4.61511 0.00000 0.00000 0.00099 0.00097 -4.61413 Z33 3.80911 0.00000 0.00000 0.00007 0.00008 3.80919 X34 -7.80829 0.00000 0.00000 -0.00012 -0.00009 -7.80838 Y34 -5.80620 0.00000 0.00000 0.00080 0.00077 -5.80543 Z34 2.33164 0.00000 0.00000 0.00018 0.00019 2.33183 X35 -0.70089 0.00000 0.00000 -0.00007 -0.00005 -0.70094 Y35 -3.21084 0.00000 0.00000 0.00001 0.00001 -3.21084 Z35 3.44053 0.00000 0.00000 -0.00024 -0.00024 3.44029 X36 2.68800 0.00003 0.00000 0.00007 0.00006 2.68805 Y36 3.02723 -0.00001 0.00000 0.00001 0.00002 3.02725 Z36 3.42695 0.00003 0.00000 0.00013 0.00014 3.42709 X37 3.88560 -0.00002 0.00000 -0.00014 -0.00015 3.88544 Y37 2.53470 0.00001 0.00000 0.00028 0.00030 2.53500 Z37 1.84894 0.00003 0.00000 0.00003 0.00003 1.84897 X38 0.51560 0.00000 0.00000 -0.00010 -0.00012 0.51547 Y38 4.38492 0.00000 0.00000 -0.00025 -0.00025 4.38467 Z38 3.12046 0.00001 0.00000 0.00033 0.00033 3.12079 X39 -0.07428 0.00000 0.00000 0.00009 0.00009 -0.07419 Y39 -1.63794 0.00000 0.00000 0.00003 0.00003 -1.63791 Z39 1.57811 0.00000 0.00000 -0.00017 -0.00016 1.57794 X40 0.43055 0.00000 0.00000 0.00003 0.00003 0.43057 Y40 0.00944 0.00000 0.00000 -0.00002 -0.00001 0.00943 Z40 3.64373 0.00000 0.00000 -0.00008 -0.00008 3.64365 X41 -0.56882 0.00000 0.00000 -0.00015 -0.00017 -0.56899 Y41 4.83809 0.00000 0.00000 -0.00048 -0.00047 4.83762 Z41 4.80221 0.00000 0.00000 0.00036 0.00036 4.80257 X42 -0.55446 0.00000 0.00000 -0.00023 -0.00026 -0.55472 Y42 5.22470 0.00000 0.00000 -0.00022 -0.00022 5.22448 Z42 0.73336 0.00000 0.00000 0.00037 0.00037 0.73373 X43 0.85801 0.00000 0.00000 -0.00039 -0.00042 0.85759 Y43 5.29215 0.00000 0.00000 -0.00028 -0.00027 5.29188 Z43 -1.50786 0.00000 0.00000 0.00024 0.00024 -1.50761 X44 -3.11192 0.00000 0.00000 -0.00022 -0.00025 -3.11217 Y44 5.90443 0.00000 0.00000 -0.00013 -0.00014 5.90429 Z44 0.65586 0.00000 0.00000 0.00053 0.00053 0.65639 X45 -0.27897 0.00000 0.00000 -0.00053 -0.00057 -0.27954 Y45 5.96056 0.00000 0.00000 -0.00028 -0.00028 5.96028 Z45 -3.76839 0.00000 0.00000 0.00029 0.00030 -3.76809 X46 2.84504 0.00000 0.00000 -0.00041 -0.00044 2.84460 Y46 4.81070 0.00000 0.00000 -0.00040 -0.00038 4.81032 Z46 -1.48440 0.00000 0.00000 0.00007 0.00008 -1.48433 X47 -4.24937 0.00000 0.00000 -0.00036 -0.00040 -4.24976 Y47 6.56107 0.00000 0.00000 -0.00007 -0.00009 6.56098 Z47 -1.61221 0.00000 0.00000 0.00059 0.00059 -1.61162 X48 -4.21457 0.00000 0.00000 -0.00011 -0.00014 -4.21472 Y48 5.86282 0.00000 0.00000 -0.00008 -0.00010 5.86272 Z48 2.38243 0.00000 0.00000 0.00061 0.00062 2.38305 X49 -2.83756 0.00000 0.00000 -0.00053 -0.00056 -2.83812 Y49 6.57885 0.00000 0.00000 -0.00016 -0.00017 6.57868 Z49 -3.82936 0.00000 0.00000 0.00047 0.00047 -3.82889 X50 0.82780 0.00000 0.00000 -0.00066 -0.00070 0.82710 Y50 6.00068 0.00000 0.00000 -0.00039 -0.00038 6.00030 Z50 -5.49058 0.00000 0.00000 0.00019 0.00020 -5.49038 X51 -6.23630 0.00000 0.00000 -0.00035 -0.00039 -6.23669 Y51 7.05302 0.00000 0.00000 0.00003 0.00000 7.05302 Z51 -1.65375 0.00000 0.00000 0.00073 0.00074 -1.65302 X52 -3.72376 0.00000 0.00000 -0.00064 -0.00068 -3.72444 Y52 7.08938 0.00000 0.00000 -0.00015 -0.00016 7.08921 Z52 -5.60379 0.00000 0.00000 0.00052 0.00052 -5.60327 X53 3.45573 -0.00001 0.00000 0.00048 0.00046 3.45619 Y53 2.73284 0.00001 0.00000 0.00002 0.00004 2.73288 Z53 5.29633 -0.00005 0.00000 -0.00021 -0.00021 5.29612 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.690445D-08 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 2.499412 -1.648452 1.065852 2 8 0 3.546604 -0.742393 0.751916 3 6 0 1.340436 -1.228739 0.151945 4 8 0 1.831828 -0.109410 -0.536357 5 6 0 -1.023670 -0.399650 -0.134422 6 8 0 -2.325052 -0.442497 0.399413 7 6 0 -1.113977 -1.319013 -1.355051 8 8 0 -2.044649 -2.288809 -0.905499 9 6 0 0.193975 -1.948959 -1.792197 10 8 0 1.047160 -2.307066 -0.713987 11 6 0 3.763732 -1.105609 -1.644134 12 6 0 3.849146 1.192289 -0.619432 13 6 0 3.264996 -0.199171 -0.523172 14 6 0 -3.004854 -1.597706 -0.121338 15 6 0 -4.166414 -1.116990 -0.980763 16 6 0 -3.441688 -2.501166 1.012134 17 1 0 2.246439 -1.541241 2.118580 18 1 0 2.777415 -2.682568 0.848283 19 1 0 -0.778309 0.620795 -0.425389 20 1 0 -1.527188 -0.764845 -2.207654 21 1 0 -0.007395 -2.869064 -2.339452 22 1 0 0.713177 -1.251168 -2.455524 23 1 0 3.474155 -0.690243 -2.611626 24 1 0 3.341794 -2.106396 -1.555108 25 1 0 4.852504 -1.170402 -1.600787 26 1 0 3.511293 1.673511 -1.538721 27 1 0 4.938308 1.132224 -0.639136 28 1 0 3.554525 1.799423 0.236770 29 1 0 -4.850426 -0.517633 -0.376537 30 1 0 -4.711884 -1.971160 -1.387239 31 1 0 -3.805186 -0.499544 -1.805682 32 1 0 -4.162204 -1.979175 1.645068 33 1 0 -2.567336 -2.771403 1.602676 34 1 0 -3.915562 -3.400177 0.612088 35 8 0 -0.338313 -1.866813 1.720394 36 6 0 1.196495 1.520525 2.252606 37 1 0 1.922746 1.398927 1.462264 38 6 0 0.016540 2.178175 2.054526 39 6 0 0.020331 -0.906858 0.869561 40 8 0 0.118961 -0.151843 2.072217 41 1 0 -0.653787 2.276608 2.902923 42 6 0 -0.461506 2.728399 0.796541 43 6 0 0.388123 2.948292 -0.297227 44 6 0 -1.828249 3.003450 0.658794 45 6 0 -0.124536 3.398637 -1.502393 46 1 0 1.449983 2.761321 -0.206757 47 6 0 -2.340319 3.448059 -0.551018 48 1 0 -2.490819 2.838986 1.501226 49 6 0 -1.490262 3.640408 -1.635085 50 1 0 0.540037 3.562188 -2.342396 51 1 0 -3.401656 3.641650 -0.650344 52 1 0 -1.888815 3.986700 -2.581573 53 1 0 1.519601 1.277818 3.254901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468053 0.2055092 0.1504283 ********************************************************************** 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 -- -19.31883 -19.27390 -19.26638 -19.26222 -19.25868 Alpha occ. eigenvalues -- -19.25473 -19.25253 -10.40081 -10.39933 -10.39233 Alpha occ. eigenvalues -- -10.39117 -10.34614 -10.34139 -10.33867 -10.33603 Alpha occ. eigenvalues -- -10.33412 -10.32082 -10.31468 -10.30499 -10.30465 Alpha occ. eigenvalues -- -10.30368 -10.30017 -10.29972 -10.28057 -10.27337 Alpha occ. eigenvalues -- -10.27118 -10.26653 -1.23118 -1.21032 -1.19537 Alpha occ. eigenvalues -- -1.16031 -1.11002 -1.10465 -1.02390 -0.98387 Alpha occ. eigenvalues -- -0.92159 -0.91657 -0.91428 -0.86481 -0.85340 Alpha occ. eigenvalues -- -0.84745 -0.83759 -0.80750 -0.79900 -0.79355 Alpha occ. eigenvalues -- -0.74331 -0.74198 -0.72999 -0.71594 -0.69084 Alpha occ. eigenvalues -- -0.67922 -0.67431 -0.66525 -0.63011 -0.62220 Alpha occ. eigenvalues -- -0.61704 -0.61135 -0.59133 -0.58686 -0.58228 Alpha occ. eigenvalues -- -0.56947 -0.56219 -0.55703 -0.55234 -0.54759 Alpha occ. eigenvalues -- -0.54340 -0.53816 -0.53596 -0.52276 -0.52082 Alpha occ. eigenvalues -- -0.51644 -0.50436 -0.50342 -0.48911 -0.48596 Alpha occ. eigenvalues -- -0.48282 -0.48131 -0.47848 -0.47580 -0.47291 Alpha occ. eigenvalues -- -0.46354 -0.45962 -0.45742 -0.45101 -0.44925 Alpha occ. eigenvalues -- -0.44238 -0.44035 -0.43718 -0.43543 -0.42810 Alpha occ. eigenvalues -- -0.41705 -0.41511 -0.38768 -0.38171 -0.37189 Alpha occ. eigenvalues -- -0.36635 -0.35712 -0.34966 -0.34490 -0.33018 Alpha occ. eigenvalues -- -0.30789 Alpha virt. eigenvalues -- -0.05987 0.02773 0.04706 0.10481 0.11014 Alpha virt. eigenvalues -- 0.12028 0.13168 0.13692 0.14366 0.15237 Alpha virt. eigenvalues -- 0.15467 0.15906 0.16407 0.16854 0.17044 Alpha virt. eigenvalues -- 0.17351 0.17852 0.18047 0.19002 0.19457 Alpha virt. eigenvalues -- 0.20099 0.20464 0.20787 0.21058 0.21326 Alpha virt. eigenvalues -- 0.21885 0.22029 0.22428 0.22789 0.23157 Alpha virt. eigenvalues -- 0.23573 0.23844 0.23981 0.24466 0.25161 Alpha virt. eigenvalues -- 0.25559 0.26018 0.27402 0.28452 0.29322 Alpha virt. eigenvalues -- 0.29968 0.30421 0.30823 0.31176 0.31419 Alpha virt. eigenvalues -- 0.31799 0.32473 0.33208 0.34428 0.34618 Alpha virt. eigenvalues -- 0.34839 0.35821 0.36415 0.36731 0.37328 Alpha virt. eigenvalues -- 0.38160 0.38442 0.38894 0.39132 0.40537 Alpha virt. eigenvalues -- 0.40913 0.41046 0.42273 0.42995 0.43670 Alpha virt. eigenvalues -- 0.44774 0.45855 0.46274 0.47158 0.47505 Alpha virt. eigenvalues -- 0.48144 0.48394 0.48779 0.49627 0.49891 Alpha virt. eigenvalues -- 0.50844 0.50944 0.50981 0.51619 0.52107 Alpha virt. eigenvalues -- 0.52991 0.53352 0.53688 0.54183 0.54435 Alpha virt. eigenvalues -- 0.55041 0.55961 0.56332 0.56977 0.57290 Alpha virt. eigenvalues -- 0.57728 0.58405 0.59261 0.59674 0.59819 Alpha virt. eigenvalues -- 0.60545 0.60901 0.61804 0.62192 0.63491 Alpha virt. eigenvalues -- 0.63916 0.64209 0.64737 0.65216 0.65380 Alpha virt. eigenvalues -- 0.65873 0.66217 0.66768 0.67330 0.67347 Alpha virt. eigenvalues -- 0.67484 0.67983 0.68286 0.68414 0.69066 Alpha virt. eigenvalues -- 0.69361 0.70165 0.70326 0.70488 0.70806 Alpha virt. eigenvalues -- 0.71422 0.71698 0.71965 0.72275 0.72906 Alpha virt. eigenvalues -- 0.73275 0.73785 0.74703 0.75283 0.76761 Alpha virt. eigenvalues -- 0.77383 0.77887 0.78475 0.78980 0.79736 Alpha virt. eigenvalues -- 0.80374 0.81687 0.82251 0.82565 0.83053 Alpha virt. eigenvalues -- 0.84035 0.85816 0.86806 0.87454 0.88608 Alpha virt. eigenvalues -- 0.89322 0.90211 0.91229 0.91571 0.92100 Alpha virt. eigenvalues -- 0.93073 0.93459 0.94684 0.94972 0.96595 Alpha virt. eigenvalues -- 0.97204 0.98134 0.98632 0.99659 1.00160 Alpha virt. eigenvalues -- 1.01111 1.02309 1.02587 1.03786 1.04692 Alpha virt. eigenvalues -- 1.05866 1.06139 1.07170 1.09306 1.09946 Alpha virt. eigenvalues -- 1.10938 1.11369 1.12916 1.13033 1.14061 Alpha virt. eigenvalues -- 1.14630 1.15099 1.16215 1.16734 1.17986 Alpha virt. eigenvalues -- 1.18193 1.18769 1.20339 1.20933 1.21312 Alpha virt. eigenvalues -- 1.22938 1.23763 1.25058 1.25804 1.26594 Alpha virt. eigenvalues -- 1.26978 1.27829 1.29598 1.31821 1.32537 Alpha virt. eigenvalues -- 1.33054 1.34395 1.35491 1.36555 1.37746 Alpha virt. eigenvalues -- 1.38701 1.40834 1.42437 1.42903 1.44570 Alpha virt. eigenvalues -- 1.45401 1.45950 1.46882 1.47766 1.48119 Alpha virt. eigenvalues -- 1.49254 1.49402 1.50767 1.51238 1.51990 Alpha virt. eigenvalues -- 1.52917 1.53689 1.53918 1.54418 1.54697 Alpha virt. eigenvalues -- 1.54766 1.55459 1.56612 1.57185 1.57600 Alpha virt. eigenvalues -- 1.58544 1.59432 1.59806 1.59873 1.60683 Alpha virt. eigenvalues -- 1.61049 1.61700 1.62048 1.63338 1.63817 Alpha virt. eigenvalues -- 1.64237 1.64578 1.65002 1.65356 1.66153 Alpha virt. eigenvalues -- 1.67064 1.67090 1.67701 1.68287 1.68375 Alpha virt. eigenvalues -- 1.69246 1.69340 1.70499 1.71273 1.71335 Alpha virt. eigenvalues -- 1.71827 1.72194 1.73068 1.73578 1.73968 Alpha virt. eigenvalues -- 1.75039 1.75803 1.76231 1.76961 1.77385 Alpha virt. eigenvalues -- 1.77602 1.78437 1.78793 1.80801 1.81664 Alpha virt. eigenvalues -- 1.82027 1.82811 1.83286 1.83837 1.84382 Alpha virt. eigenvalues -- 1.84976 1.85785 1.86397 1.87225 1.87819 Alpha virt. eigenvalues -- 1.89010 1.89179 1.90082 1.90805 1.91616 Alpha virt. eigenvalues -- 1.92389 1.93407 1.93941 1.94993 1.95805 Alpha virt. eigenvalues -- 1.96784 1.97074 1.98258 1.98589 1.98626 Alpha virt. eigenvalues -- 1.99196 1.99397 1.99869 2.00437 2.00842 Alpha virt. eigenvalues -- 2.01200 2.01483 2.02082 2.03227 2.03664 Alpha virt. eigenvalues -- 2.04005 2.05886 2.06351 2.06766 2.08286 Alpha virt. eigenvalues -- 2.09033 2.10237 2.10816 2.12989 2.14904 Alpha virt. eigenvalues -- 2.15656 2.17135 2.18140 2.19049 2.20180 Alpha virt. eigenvalues -- 2.21443 2.23473 2.23750 2.24263 2.25546 Alpha virt. eigenvalues -- 2.26505 2.27262 2.27642 2.28254 2.30353 Alpha virt. eigenvalues -- 2.31195 2.33587 2.34268 2.35552 2.37080 Alpha virt. eigenvalues -- 2.38225 2.38631 2.38757 2.39391 2.41080 Alpha virt. eigenvalues -- 2.41520 2.41795 2.42031 2.43299 2.43965 Alpha virt. eigenvalues -- 2.45558 2.45738 2.46476 2.49382 2.50287 Alpha virt. eigenvalues -- 2.51105 2.51456 2.52463 2.53165 2.53853 Alpha virt. eigenvalues -- 2.55097 2.55981 2.57493 2.58681 2.60035 Alpha virt. eigenvalues -- 2.60670 2.61513 2.61864 2.62227 2.63480 Alpha virt. eigenvalues -- 2.64349 2.64423 2.64921 2.65067 2.66208 Alpha virt. eigenvalues -- 2.66835 2.67617 2.68344 2.68986 2.69622 Alpha virt. eigenvalues -- 2.69980 2.70301 2.70998 2.72172 2.72993 Alpha virt. eigenvalues -- 2.73431 2.74214 2.74709 2.75409 2.76771 Alpha virt. eigenvalues -- 2.77324 2.77693 2.78662 2.80598 2.82525 Alpha virt. eigenvalues -- 2.83342 2.85030 2.85308 2.86460 2.87044 Alpha virt. eigenvalues -- 2.88023 2.88602 2.89741 2.90625 2.91351 Alpha virt. eigenvalues -- 2.92236 2.93058 2.93577 2.94917 2.95279 Alpha virt. eigenvalues -- 2.95417 2.97475 2.98655 2.99022 3.00015 Alpha virt. eigenvalues -- 3.00362 3.02338 3.03085 3.03592 3.05628 Alpha virt. eigenvalues -- 3.06152 3.07329 3.07800 3.08369 3.08546 Alpha virt. eigenvalues -- 3.10179 3.11467 3.13313 3.15816 3.16823 Alpha virt. eigenvalues -- 3.17723 3.18248 3.19582 3.21029 3.21328 Alpha virt. eigenvalues -- 3.22062 3.24034 3.24725 3.26235 3.26684 Alpha virt. eigenvalues -- 3.28352 3.29264 3.30777 3.31574 3.33162 Alpha virt. eigenvalues -- 3.33398 3.35143 3.35803 3.36995 3.37955 Alpha virt. eigenvalues -- 3.39986 3.40589 3.43964 3.45749 3.46371 Alpha virt. eigenvalues -- 3.46393 3.48754 3.51083 3.52256 3.54568 Alpha virt. eigenvalues -- 3.57695 3.59642 3.61017 3.62209 3.63827 Alpha virt. eigenvalues -- 3.72919 3.75549 3.77474 3.85270 3.87039 Alpha virt. eigenvalues -- 3.87583 3.88020 3.89101 3.91188 3.91669 Alpha virt. eigenvalues -- 3.92694 3.92904 3.94535 3.95297 3.98403 Alpha virt. eigenvalues -- 4.01046 4.05682 4.06599 4.09402 4.10681 Alpha virt. eigenvalues -- 4.11779 4.13042 4.14077 4.19841 4.22324 Alpha virt. eigenvalues -- 4.22468 4.23190 4.25155 4.27474 4.27738 Alpha virt. eigenvalues -- 4.30786 4.33773 4.37667 4.38643 4.43170 Alpha virt. eigenvalues -- 4.45176 4.54890 4.92680 5.03220 5.10427 Alpha virt. eigenvalues -- 5.13481 5.15803 5.16508 5.18286 5.21202 Alpha virt. eigenvalues -- 5.24506 5.28146 5.34594 5.41225 5.42143 Alpha virt. eigenvalues -- 5.44692 5.49756 5.53987 5.64876 5.69479 Alpha virt. eigenvalues -- 5.79114 5.85383 5.93714 5.97183 23.68373 Alpha virt. eigenvalues -- 23.75596 23.80115 23.81099 23.85095 23.94423 Alpha virt. eigenvalues -- 23.96030 23.97711 24.00345 24.03026 24.04516 Alpha virt. eigenvalues -- 24.05233 24.06214 24.07998 24.08329 24.08770 Alpha virt. eigenvalues -- 24.18767 24.23430 24.25489 24.32162 49.97848 Alpha virt. eigenvalues -- 50.06020 50.07588 50.07837 50.11529 50.13267 Alpha virt. eigenvalues -- 50.15176 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.050530 2 O -0.384633 3 C 0.072251 4 O -0.367554 5 C 0.013942 6 O -0.388389 7 C -0.039680 8 O -0.381049 9 C 0.018905 10 O -0.375481 11 C -0.245534 12 C -0.288810 13 C 0.114175 14 C 0.147015 15 C -0.243381 16 C -0.265852 17 H 0.151384 18 H 0.145357 19 H 0.187702 20 H 0.149334 21 H 0.144767 22 H 0.146895 23 H 0.135450 24 H 0.132371 25 H 0.133245 26 H 0.147170 27 H 0.143864 28 H 0.134452 29 H 0.127734 30 H 0.125139 31 H 0.119476 32 H 0.121968 33 H 0.128375 34 H 0.123399 35 O -0.385871 36 C -0.170055 37 H 0.156260 38 C -0.029232 39 C 0.429260 40 O -0.304898 41 H 0.155462 42 C -0.135765 43 C -0.095380 44 C -0.068978 45 C -0.116859 46 H 0.135393 47 C -0.113099 48 H 0.131772 49 C -0.106178 50 H 0.135918 51 H 0.137450 52 H 0.139289 53 H 0.170977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347270 2 O -0.384633 3 C 0.072251 4 O -0.367554 5 C 0.201644 6 O -0.388389 7 C 0.109654 8 O -0.381049 9 C 0.310567 10 O -0.375481 11 C 0.155531 12 C 0.136676 13 C 0.114175 14 C 0.147015 15 C 0.128968 16 C 0.107889 35 O -0.385871 36 C 0.157182 38 C 0.126229 39 C 0.429260 40 O -0.304898 42 C -0.135765 43 C 0.040013 44 C 0.062793 45 C 0.019059 47 C 0.024352 49 C 0.033111 Electronic spatial extent (au): = 8165.1640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8786 Y= 6.7747 Z= -4.6303 Tot= 8.2528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.1922 YY= -161.1332 ZZ= -149.1040 XY= -2.4582 XZ= -1.0694 YZ= 4.1511 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6176 YY= -9.3234 ZZ= 2.7058 XY= -2.4582 XZ= -1.0694 YZ= 4.1511 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3808 YYY= -10.0468 ZZZ= -6.4153 XYY= -4.1608 XXY= 12.1098 XXZ= -22.2815 XZZ= 9.0715 YZZ= 23.9009 YYZ= -18.3511 XYZ= 1.4324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4903.6284 YYYY= -4209.8573 ZZZZ= -1558.6484 XXXY= 38.4943 XXXZ= -104.3869 YYYX= -51.3516 YYYZ= -65.9480 ZZZX= 28.4679 ZZZY= 35.4123 XXYY= -1420.7995 XXZZ= -1104.1342 YYZZ= -869.3426 XXYZ= -16.3578 YYXZ= 17.7332 ZZXY= -30.1905 N-N= 2.914773342978D+03 E-N=-8.880472390273D+03 KE= 1.299480773177D+03 1\1\GINC-CX1-1-12-4\FTS\RwB97XD\6-311G(d,p)\C20H26O7\RZEPA\14-Oct-2013 \0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) sc rf=(cpcm,solvent=water) integral=grid=ultrafine output=wfn\\Title Card Required\\0,1\C,2.39461576,-1.7655988129,0.8845273106\O,3.4604720735, -0.9797308402,0.3722058989\C,1.1786173134,-1.3623575275,0.0399239607\O ,1.6685267319,-0.3642781242,-0.8156174837\C,-1.1446463998,-0.395161179 ,-0.1193663235\O,-2.3857295776,-0.2824807206,0.5344111218\C,-1.4158083 397,-1.4324084801,-1.2120271762\O,-2.3563799308,-2.275416798,-0.569053 4126\C,-0.2013380573,-2.2019925811,-1.6931412731\O,0.7315186284,-2.503 485074,-0.6647527394\C,3.4116333752,-1.616372754,-1.9756507311\C,3.746 0548061,0.7664507839,-1.2354056373\C,3.0870897423,-0.5587997907,-0.925 3481005\C,-3.1867410151,-1.4334551572,0.2158847498\C,-4.3959315175,-0. 9636295031,-0.5816381272\C,-3.5638982112,-2.1732427627,1.4816993036\H, 2.2562826692,-1.5260365477,1.9367629466\H,2.5828305176,-2.8350826313,0 .7628884731\H,-0.8653053447,0.5664416791,-0.5476894887\H,-1.8766145459 ,-0.9448905022,-2.0807960287\H,-0.5150131765,-3.1585071693,-2.10945607 59\H,0.2918356078,-1.6211340805,-2.4779135445\H,3.0531653497,-1.288157 6176,-2.9535057878\H,2.9378912384,-2.5672532561,-1.7329057818\H,4.4928 829732,-1.7571584616,-2.0264419215\H,3.3487058753,1.1687881082,-2.1687 055085\H,4.8216447157,0.6234698144,-1.349133874\H,3.5784395117,1.48332 31122,-0.431356827\H,-4.9760321256,-0.2527840822,0.010283813\H,-5.0328 766397,-1.8138013195,-0.8343737379\H,-4.0809967035,-0.4681835087,-1.50 22728756\H,-4.1822827561,-1.5332437755,2.1143331928\H,-2.6535322179,-2 .4422092283,2.0156936882\H,-4.1319682477,-3.0725093828,1.2338483109\O, -0.3708935047,-1.6991048652,1.8206497281\C,1.4224263962,1.6019398142,1 .8134641673\H,2.0561690494,1.341304276,0.9784152522\C,0.2728414936,2.3 20399158,1.6512752934\C,-0.0393085681,-0.866762253,0.8350978267\O,0.22 7834762,0.0049971096,1.9281785125\H,-0.3010056033,2.5602069936,2.54121 75827\C,-0.2934087804,2.7647930011,0.3880755623\C,0.4540402746,2.80048 29638,-0.7979247764\C,-1.6467562876,3.1244915565,0.3470635738\C,-0.147 623439,3.1541938152,-1.9941455544\H,1.5055286127,2.5457149209,-0.78551 23033\C,-2.2486687339,3.4719679321,-0.8531456448\H,-2.2302557174,3.102 4703691,1.2607277067\C,-1.5015730272,3.4813764881,-2.0264124226\H,0.43 80505151,3.175424539,-2.9054888791\H,-3.3001078971,3.7322962292,-0.875 1289949\H,-1.9705263665,3.7515368927,-2.9654003359\H,1.8286911386,1.44 61570393,2.8026964825\\Version=ES64L-G09RevD.01\State=1-A\HF=-1304.124 3938\RMSD=5.444e-09\RMSF=6.422e-06\Dipole=0.329619,2.4183388,-2.141352 1\Quadrupole=4.4917895,-5.8117965,1.320007,-2.3209464,-0.5967949,4.249 4946\PG=C01 [X(C20H26O7)]\\@ Writing a WFN file to "a.wfn" Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 1 days 18 hours 49 minutes 30.8 seconds. File lengths (MBytes): RWF= 2221 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 19:53:18 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C 2.394615760034 -1.765598812933 0.884527310572 O 3.460472073479 -0.979730840244 0.372205898890 C 1.178617313408 -1.362357527470 0.039923960694 O 1.668526731869 -0.364278124171 -0.815617483696 C -1.144646399815 -0.395161179035 -0.119366323493 O -2.385729577577 -0.282480720601 0.534411121755 C -1.415808339655 -1.432408480052 -1.212027176184 O -2.356379930750 -2.275416798027 -0.569053412569 C -0.201338057299 -2.201992581145 -1.693141273091 O 0.731518628392 -2.503485073979 -0.664752739376 C 3.411633375167 -1.616372754034 -1.975650731141 C 3.746054806130 0.766450783946 -1.235405637323 C 3.087089742331 -0.558799790708 -0.925348100491 C -3.186741015138 -1.433455157162 0.215884749757 C -4.395931517535 -0.963629503079 -0.581638127229 C -3.563898211215 -2.173242762686 1.481699303603 H 2.256282669151 -1.526036547689 1.936762946592 H 2.582830517603 -2.835082631337 0.762888473051 H -0.865305344671 0.566441679127 -0.547689488720 H -1.876614545935 -0.944890502213 -2.080796028750 H -0.515013176528 -3.158507169287 -2.109456075866 H 0.291835607796 -1.621134080481 -2.477913544509 H 3.053165349723 -1.288157617625 -2.953505787764 H 2.937891238421 -2.567253256139 -1.732905781759 H 4.492882973195 -1.757158461597 -2.026441921456 H 3.348705875301 1.168788108231 -2.168705508481 H 4.821644715685 0.623469814434 -1.349133873977 H 3.578439511707 1.483323112174 -0.431356827044 H -4.976032125564 -0.252784082227 0.010283812971 H -5.032876639669 -1.813801319533 -0.834373737928 H -4.080996703457 -0.468183508685 -1.502272875576 H -4.182282756110 -1.533243775490 2.114333192780 H -2.653532217861 -2.442209228317 2.015693688161 H -4.131968247661 -3.072509382780 1.233848310925 O -0.370893504691 -1.699104865179 1.820649728123 C 1.422426396154 1.601939814162 1.813464167260 H 2.056169049390 1.341304276048 0.978415252231 C 0.272841493614 2.320399158023 1.651275293404 C -0.039308568079 -0.866762253049 0.835097826699 O 0.227834761960 0.004997109552 1.928178512477 H -0.301005603270 2.560206993587 2.541217582687 C -0.293408780434 2.764793001115 0.388075562287 C 0.454040274640 2.800482963782 -0.797924776439 C -1.646756287580 3.124491556491 0.347063573753 C -0.147623439027 3.154193815182 -1.994145554415 H 1.505528612697 2.545714920850 -0.785512303259 C -2.248668733866 3.471967932143 -0.853145644756 H -2.230255717430 3.102470369149 1.260727706661 C -1.501573027225 3.481376488135 -2.026412422616 H 0.438050515142 3.175424539012 -2.905488879124 H -3.300107897097 3.732296229233 -0.875128994929 H -1.970526366494 3.751536892675 -2.965400335901 H 1.828691138618 1.446157039337 2.802696482508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry 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 2.499412 -1.648452 1.065852 2 8 0 3.546604 -0.742393 0.751916 3 6 0 1.340436 -1.228739 0.151945 4 8 0 1.831828 -0.109410 -0.536357 5 6 0 -1.023670 -0.399650 -0.134422 6 8 0 -2.325052 -0.442497 0.399413 7 6 0 -1.113977 -1.319013 -1.355051 8 8 0 -2.044649 -2.288809 -0.905499 9 6 0 0.193975 -1.948959 -1.792197 10 8 0 1.047160 -2.307066 -0.713987 11 6 0 3.763732 -1.105609 -1.644134 12 6 0 3.849146 1.192289 -0.619432 13 6 0 3.264996 -0.199171 -0.523172 14 6 0 -3.004854 -1.597706 -0.121338 15 6 0 -4.166414 -1.116990 -0.980763 16 6 0 -3.441688 -2.501166 1.012134 17 1 0 2.246439 -1.541241 2.118580 18 1 0 2.777415 -2.682568 0.848283 19 1 0 -0.778309 0.620795 -0.425389 20 1 0 -1.527188 -0.764845 -2.207654 21 1 0 -0.007395 -2.869064 -2.339452 22 1 0 0.713177 -1.251168 -2.455524 23 1 0 3.474155 -0.690243 -2.611626 24 1 0 3.341794 -2.106396 -1.555108 25 1 0 4.852504 -1.170402 -1.600787 26 1 0 3.511293 1.673511 -1.538721 27 1 0 4.938308 1.132224 -0.639136 28 1 0 3.554525 1.799423 0.236770 29 1 0 -4.850426 -0.517633 -0.376537 30 1 0 -4.711884 -1.971160 -1.387239 31 1 0 -3.805186 -0.499544 -1.805682 32 1 0 -4.162204 -1.979175 1.645068 33 1 0 -2.567336 -2.771403 1.602676 34 1 0 -3.915562 -3.400177 0.612088 35 8 0 -0.338313 -1.866813 1.720394 36 6 0 1.196495 1.520525 2.252606 37 1 0 1.922746 1.398927 1.462264 38 6 0 0.016540 2.178175 2.054526 39 6 0 0.020331 -0.906858 0.869561 40 8 0 0.118961 -0.151843 2.072217 41 1 0 -0.653787 2.276608 2.902923 42 6 0 -0.461506 2.728399 0.796541 43 6 0 0.388123 2.948292 -0.297227 44 6 0 -1.828249 3.003450 0.658794 45 6 0 -0.124536 3.398637 -1.502393 46 1 0 1.449983 2.761321 -0.206757 47 6 0 -2.340319 3.448059 -0.551018 48 1 0 -2.490819 2.838986 1.501226 49 6 0 -1.490262 3.640408 -1.635085 50 1 0 0.540037 3.562188 -2.342396 51 1 0 -3.401656 3.641650 -0.650344 52 1 0 -1.888815 3.986700 -2.581573 53 1 0 1.519601 1.277818 3.254901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468053 0.2055092 0.1504283 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 2914.8265726855 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 = 2914.7733429778 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= 1.67D-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 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 31726512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 786. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2838 788. Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 786. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2758 1328. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.12439378 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 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= 1.92D+02 1.07D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 4.15D+01 1.15D+00. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 1.37D+00 1.69D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 1.83D-02 1.54D-02. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 1.56D-04 1.25D-03. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 1.06D-06 9.21D-05. 148 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 6.58D-09 6.79D-06. 53 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 3.93D-11 4.18D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 2.15D-13 2.56D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 1.22D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1160 with 162 vectors. Isotropic polarizability for W= 0.000000 348.36 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 -- -19.31883 -19.27390 -19.26638 -19.26222 -19.25868 Alpha occ. eigenvalues -- -19.25473 -19.25253 -10.40081 -10.39933 -10.39233 Alpha occ. eigenvalues -- -10.39117 -10.34614 -10.34139 -10.33867 -10.33603 Alpha occ. eigenvalues -- -10.33412 -10.32082 -10.31468 -10.30499 -10.30465 Alpha occ. eigenvalues -- -10.30368 -10.30017 -10.29972 -10.28057 -10.27337 Alpha occ. eigenvalues -- -10.27118 -10.26653 -1.23118 -1.21032 -1.19537 Alpha occ. eigenvalues -- -1.16031 -1.11002 -1.10465 -1.02390 -0.98387 Alpha occ. eigenvalues -- -0.92159 -0.91657 -0.91428 -0.86481 -0.85340 Alpha occ. eigenvalues -- -0.84745 -0.83759 -0.80750 -0.79900 -0.79355 Alpha occ. eigenvalues -- -0.74331 -0.74198 -0.72999 -0.71594 -0.69084 Alpha occ. eigenvalues -- -0.67922 -0.67431 -0.66525 -0.63011 -0.62220 Alpha occ. eigenvalues -- -0.61704 -0.61135 -0.59133 -0.58686 -0.58228 Alpha occ. eigenvalues -- -0.56947 -0.56219 -0.55703 -0.55234 -0.54759 Alpha occ. eigenvalues -- -0.54340 -0.53816 -0.53596 -0.52276 -0.52082 Alpha occ. eigenvalues -- -0.51644 -0.50436 -0.50342 -0.48911 -0.48596 Alpha occ. eigenvalues -- -0.48282 -0.48131 -0.47848 -0.47580 -0.47291 Alpha occ. eigenvalues -- -0.46354 -0.45962 -0.45742 -0.45101 -0.44925 Alpha occ. eigenvalues -- -0.44238 -0.44035 -0.43718 -0.43543 -0.42810 Alpha occ. eigenvalues -- -0.41705 -0.41511 -0.38768 -0.38171 -0.37189 Alpha occ. eigenvalues -- -0.36635 -0.35712 -0.34966 -0.34490 -0.33018 Alpha occ. eigenvalues -- -0.30789 Alpha virt. eigenvalues -- -0.05987 0.02773 0.04706 0.10481 0.11014 Alpha virt. eigenvalues -- 0.12028 0.13168 0.13692 0.14366 0.15237 Alpha virt. eigenvalues -- 0.15467 0.15906 0.16407 0.16854 0.17044 Alpha virt. eigenvalues -- 0.17351 0.17852 0.18047 0.19002 0.19457 Alpha virt. eigenvalues -- 0.20099 0.20464 0.20787 0.21058 0.21326 Alpha virt. eigenvalues -- 0.21885 0.22029 0.22428 0.22789 0.23157 Alpha virt. eigenvalues -- 0.23573 0.23844 0.23981 0.24466 0.25161 Alpha virt. eigenvalues -- 0.25559 0.26018 0.27402 0.28452 0.29322 Alpha virt. eigenvalues -- 0.29968 0.30421 0.30823 0.31176 0.31419 Alpha virt. eigenvalues -- 0.31799 0.32473 0.33208 0.34428 0.34618 Alpha virt. eigenvalues -- 0.34839 0.35821 0.36415 0.36731 0.37328 Alpha virt. eigenvalues -- 0.38160 0.38442 0.38894 0.39132 0.40537 Alpha virt. eigenvalues -- 0.40913 0.41046 0.42273 0.42995 0.43670 Alpha virt. eigenvalues -- 0.44774 0.45855 0.46274 0.47158 0.47505 Alpha virt. eigenvalues -- 0.48144 0.48394 0.48779 0.49627 0.49891 Alpha virt. eigenvalues -- 0.50844 0.50944 0.50981 0.51619 0.52107 Alpha virt. eigenvalues -- 0.52991 0.53352 0.53688 0.54183 0.54435 Alpha virt. eigenvalues -- 0.55041 0.55961 0.56332 0.56977 0.57290 Alpha virt. eigenvalues -- 0.57728 0.58405 0.59261 0.59674 0.59819 Alpha virt. eigenvalues -- 0.60545 0.60901 0.61804 0.62192 0.63491 Alpha virt. eigenvalues -- 0.63916 0.64209 0.64737 0.65216 0.65380 Alpha virt. eigenvalues -- 0.65873 0.66217 0.66768 0.67330 0.67347 Alpha virt. eigenvalues -- 0.67484 0.67983 0.68286 0.68414 0.69066 Alpha virt. eigenvalues -- 0.69361 0.70165 0.70326 0.70488 0.70806 Alpha virt. eigenvalues -- 0.71422 0.71698 0.71965 0.72275 0.72906 Alpha virt. eigenvalues -- 0.73275 0.73785 0.74703 0.75283 0.76761 Alpha virt. eigenvalues -- 0.77383 0.77887 0.78475 0.78980 0.79736 Alpha virt. eigenvalues -- 0.80374 0.81687 0.82251 0.82565 0.83053 Alpha virt. eigenvalues -- 0.84035 0.85816 0.86806 0.87454 0.88608 Alpha virt. eigenvalues -- 0.89322 0.90211 0.91229 0.91571 0.92100 Alpha virt. eigenvalues -- 0.93073 0.93459 0.94684 0.94972 0.96595 Alpha virt. eigenvalues -- 0.97204 0.98134 0.98632 0.99659 1.00160 Alpha virt. eigenvalues -- 1.01111 1.02309 1.02587 1.03786 1.04692 Alpha virt. eigenvalues -- 1.05866 1.06139 1.07170 1.09306 1.09946 Alpha virt. eigenvalues -- 1.10938 1.11369 1.12916 1.13033 1.14061 Alpha virt. eigenvalues -- 1.14630 1.15099 1.16215 1.16734 1.17986 Alpha virt. eigenvalues -- 1.18193 1.18769 1.20339 1.20933 1.21312 Alpha virt. eigenvalues -- 1.22938 1.23763 1.25058 1.25804 1.26594 Alpha virt. eigenvalues -- 1.26978 1.27829 1.29598 1.31821 1.32537 Alpha virt. eigenvalues -- 1.33054 1.34395 1.35491 1.36555 1.37746 Alpha virt. eigenvalues -- 1.38701 1.40834 1.42437 1.42903 1.44570 Alpha virt. eigenvalues -- 1.45401 1.45950 1.46882 1.47766 1.48119 Alpha virt. eigenvalues -- 1.49254 1.49402 1.50767 1.51238 1.51990 Alpha virt. eigenvalues -- 1.52917 1.53689 1.53918 1.54418 1.54697 Alpha virt. eigenvalues -- 1.54766 1.55459 1.56612 1.57185 1.57600 Alpha virt. eigenvalues -- 1.58544 1.59432 1.59806 1.59873 1.60683 Alpha virt. eigenvalues -- 1.61049 1.61700 1.62048 1.63338 1.63817 Alpha virt. eigenvalues -- 1.64237 1.64578 1.65002 1.65356 1.66153 Alpha virt. eigenvalues -- 1.67064 1.67090 1.67701 1.68287 1.68375 Alpha virt. eigenvalues -- 1.69246 1.69340 1.70499 1.71273 1.71335 Alpha virt. eigenvalues -- 1.71827 1.72194 1.73068 1.73578 1.73968 Alpha virt. eigenvalues -- 1.75039 1.75803 1.76231 1.76961 1.77385 Alpha virt. eigenvalues -- 1.77602 1.78437 1.78793 1.80801 1.81664 Alpha virt. eigenvalues -- 1.82027 1.82811 1.83286 1.83837 1.84382 Alpha virt. eigenvalues -- 1.84976 1.85785 1.86397 1.87225 1.87819 Alpha virt. eigenvalues -- 1.89010 1.89179 1.90082 1.90805 1.91616 Alpha virt. eigenvalues -- 1.92389 1.93407 1.93941 1.94993 1.95805 Alpha virt. eigenvalues -- 1.96784 1.97074 1.98258 1.98589 1.98626 Alpha virt. eigenvalues -- 1.99196 1.99397 1.99869 2.00437 2.00842 Alpha virt. eigenvalues -- 2.01200 2.01483 2.02082 2.03227 2.03664 Alpha virt. eigenvalues -- 2.04005 2.05886 2.06351 2.06766 2.08286 Alpha virt. eigenvalues -- 2.09033 2.10237 2.10816 2.12989 2.14904 Alpha virt. eigenvalues -- 2.15656 2.17135 2.18140 2.19049 2.20180 Alpha virt. eigenvalues -- 2.21443 2.23473 2.23750 2.24263 2.25546 Alpha virt. eigenvalues -- 2.26505 2.27262 2.27642 2.28254 2.30353 Alpha virt. eigenvalues -- 2.31195 2.33587 2.34268 2.35552 2.37080 Alpha virt. eigenvalues -- 2.38225 2.38631 2.38757 2.39391 2.41080 Alpha virt. eigenvalues -- 2.41520 2.41795 2.42031 2.43299 2.43965 Alpha virt. eigenvalues -- 2.45558 2.45738 2.46476 2.49382 2.50287 Alpha virt. eigenvalues -- 2.51105 2.51456 2.52463 2.53165 2.53853 Alpha virt. eigenvalues -- 2.55097 2.55981 2.57493 2.58681 2.60035 Alpha virt. eigenvalues -- 2.60670 2.61513 2.61864 2.62227 2.63480 Alpha virt. eigenvalues -- 2.64348 2.64423 2.64921 2.65067 2.66208 Alpha virt. eigenvalues -- 2.66835 2.67617 2.68344 2.68986 2.69622 Alpha virt. eigenvalues -- 2.69980 2.70301 2.70998 2.72172 2.72993 Alpha virt. eigenvalues -- 2.73431 2.74214 2.74709 2.75409 2.76771 Alpha virt. eigenvalues -- 2.77324 2.77693 2.78662 2.80598 2.82525 Alpha virt. eigenvalues -- 2.83342 2.85030 2.85308 2.86460 2.87044 Alpha virt. eigenvalues -- 2.88023 2.88602 2.89741 2.90625 2.91351 Alpha virt. eigenvalues -- 2.92236 2.93058 2.93577 2.94917 2.95279 Alpha virt. eigenvalues -- 2.95417 2.97475 2.98655 2.99022 3.00015 Alpha virt. eigenvalues -- 3.00362 3.02338 3.03085 3.03592 3.05628 Alpha virt. eigenvalues -- 3.06152 3.07329 3.07800 3.08369 3.08546 Alpha virt. eigenvalues -- 3.10179 3.11467 3.13313 3.15816 3.16823 Alpha virt. eigenvalues -- 3.17723 3.18248 3.19582 3.21029 3.21328 Alpha virt. eigenvalues -- 3.22062 3.24034 3.24725 3.26235 3.26684 Alpha virt. eigenvalues -- 3.28352 3.29264 3.30777 3.31574 3.33162 Alpha virt. eigenvalues -- 3.33398 3.35143 3.35803 3.36995 3.37955 Alpha virt. eigenvalues -- 3.39986 3.40589 3.43964 3.45749 3.46371 Alpha virt. eigenvalues -- 3.46393 3.48754 3.51083 3.52256 3.54568 Alpha virt. eigenvalues -- 3.57695 3.59642 3.61017 3.62209 3.63827 Alpha virt. eigenvalues -- 3.72919 3.75549 3.77474 3.85270 3.87039 Alpha virt. eigenvalues -- 3.87583 3.88020 3.89101 3.91188 3.91669 Alpha virt. eigenvalues -- 3.92694 3.92904 3.94535 3.95297 3.98403 Alpha virt. eigenvalues -- 4.01046 4.05682 4.06599 4.09402 4.10681 Alpha virt. eigenvalues -- 4.11779 4.13042 4.14077 4.19841 4.22324 Alpha virt. eigenvalues -- 4.22468 4.23190 4.25155 4.27474 4.27738 Alpha virt. eigenvalues -- 4.30786 4.33773 4.37667 4.38643 4.43170 Alpha virt. eigenvalues -- 4.45176 4.54891 4.92680 5.03220 5.10427 Alpha virt. eigenvalues -- 5.13481 5.15803 5.16508 5.18286 5.21202 Alpha virt. eigenvalues -- 5.24506 5.28146 5.34594 5.41225 5.42143 Alpha virt. eigenvalues -- 5.44692 5.49756 5.53987 5.64876 5.69479 Alpha virt. eigenvalues -- 5.79114 5.85383 5.93714 5.97183 23.68373 Alpha virt. eigenvalues -- 23.75596 23.80115 23.81099 23.85095 23.94423 Alpha virt. eigenvalues -- 23.96030 23.97711 24.00345 24.03026 24.04516 Alpha virt. eigenvalues -- 24.05233 24.06214 24.07998 24.08329 24.08770 Alpha virt. eigenvalues -- 24.18767 24.23430 24.25489 24.32162 49.97848 Alpha virt. eigenvalues -- 50.06020 50.07588 50.07837 50.11529 50.13267 Alpha virt. eigenvalues -- 50.15176 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.050530 2 O -0.384633 3 C 0.072251 4 O -0.367555 5 C 0.013942 6 O -0.388389 7 C -0.039680 8 O -0.381049 9 C 0.018905 10 O -0.375481 11 C -0.245534 12 C -0.288810 13 C 0.114175 14 C 0.147015 15 C -0.243381 16 C -0.265852 17 H 0.151384 18 H 0.145357 19 H 0.187702 20 H 0.149334 21 H 0.144767 22 H 0.146895 23 H 0.135450 24 H 0.132371 25 H 0.133245 26 H 0.147170 27 H 0.143864 28 H 0.134452 29 H 0.127734 30 H 0.125139 31 H 0.119476 32 H 0.121968 33 H 0.128375 34 H 0.123399 35 O -0.385871 36 C -0.170056 37 H 0.156260 38 C -0.029232 39 C 0.429261 40 O -0.304899 41 H 0.155462 42 C -0.135765 43 C -0.095380 44 C -0.068978 45 C -0.116859 46 H 0.135393 47 C -0.113099 48 H 0.131771 49 C -0.106178 50 H 0.135918 51 H 0.137450 52 H 0.139289 53 H 0.170977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347270 2 O -0.384633 3 C 0.072251 4 O -0.367555 5 C 0.201644 6 O -0.388389 7 C 0.109655 8 O -0.381049 9 C 0.310567 10 O -0.375481 11 C 0.155531 12 C 0.136676 13 C 0.114175 14 C 0.147015 15 C 0.128968 16 C 0.107890 35 O -0.385871 36 C 0.157182 38 C 0.126230 39 C 0.429261 40 O -0.304899 42 C -0.135765 43 C 0.040013 44 C 0.062793 45 C 0.019059 47 C 0.024351 49 C 0.033111 APT charges: 1 1 C 0.473210 2 O -0.963915 3 C 0.919430 4 O -1.085605 5 C 0.438323 6 O -1.014647 7 C 0.534714 8 O -1.026767 9 C 0.590404 10 O -1.023695 11 C -0.112809 12 C -0.056630 13 C 1.248148 14 C 1.231595 15 C -0.067751 16 C -0.080649 17 H 0.037245 18 H -0.031643 19 H 0.019260 20 H -0.084852 21 H -0.008972 22 H -0.020743 23 H 0.006415 24 H 0.041827 25 H -0.001289 26 H 0.018246 27 H 0.011400 28 H 0.003001 29 H 0.000280 30 H -0.010611 31 H -0.004619 32 H -0.001651 33 H 0.070981 34 H -0.007817 35 O -1.373281 36 C -0.700506 37 H 0.137667 38 C 0.499508 39 C 0.477956 40 O 0.905260 41 H 0.033050 42 C -0.241502 43 C -0.017423 44 C 0.036756 45 C -0.120808 46 H 0.080951 47 C -0.111065 48 H 0.066695 49 C 0.018198 50 H 0.051365 51 H 0.048473 52 H 0.050729 53 H 0.118163 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.478812 2 O -0.963915 3 C 0.919430 4 O -1.085605 5 C 0.457583 6 O -1.014647 7 C 0.449862 8 O -1.026767 9 C 0.560689 10 O -1.023695 11 C -0.065857 12 C -0.023984 13 C 1.248148 14 C 1.231595 15 C -0.082701 16 C -0.019136 35 O -1.373281 36 C -0.444676 38 C 0.532559 39 C 0.477956 40 O 0.905260 42 C -0.241502 43 C 0.063529 44 C 0.103450 45 C -0.069442 47 C -0.062592 49 C 0.068927 Electronic spatial extent (au): = 8165.1640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8786 Y= 6.7747 Z= -4.6303 Tot= 8.2528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.1922 YY= -161.1332 ZZ= -149.1040 XY= -2.4582 XZ= -1.0694 YZ= 4.1512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6176 YY= -9.3234 ZZ= 2.7058 XY= -2.4582 XZ= -1.0694 YZ= 4.1512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3807 YYY= -10.0467 ZZZ= -6.4153 XYY= -4.1608 XXY= 12.1097 XXZ= -22.2815 XZZ= 9.0715 YZZ= 23.9009 YYZ= -18.3511 XYZ= 1.4324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4903.6281 YYYY= -4209.8571 ZZZZ= -1558.6485 XXXY= 38.4944 XXXZ= -104.3869 YYYX= -51.3515 YYYZ= -65.9479 ZZZX= 28.4679 ZZZY= 35.4123 XXYY= -1420.7995 XXZZ= -1104.1342 YYZZ= -869.3426 XXYZ= -16.3578 YYXZ= 17.7332 ZZXY= -30.1905 N-N= 2.914773342978D+03 E-N=-8.880472398862D+03 KE= 1.299480776066D+03 Exact polarizability: 337.862 -9.016 389.639 9.672 -35.141 317.565 Approx polarizability: 276.261 3.607 334.277 6.058 -24.796 271.622 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -522.5400 -5.7181 -0.0005 -0.0003 0.0004 5.6313 Low frequencies --- 9.5225 29.1316 40.9906 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 84.4993714 376.7778779 43.8353605 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 -- -522.5399 29.0907 40.9809 Red. masses -- 13.8786 4.7703 4.8340 Frc consts -- 2.2327 0.0024 0.0048 IR Inten -- 2301.4698 0.1801 0.1407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.01 0.01 -0.02 2 8 0.01 0.00 0.00 -0.03 0.05 -0.03 0.01 0.01 -0.02 3 6 -0.02 0.00 0.04 -0.03 0.03 -0.02 0.00 0.03 0.00 4 8 0.00 0.01 0.01 -0.05 0.06 0.01 0.00 0.03 0.01 5 6 0.02 -0.01 0.06 -0.05 -0.02 0.04 0.01 0.05 0.01 6 8 -0.02 0.01 -0.01 -0.04 -0.06 0.06 0.01 0.06 0.02 7 6 0.01 0.00 0.03 -0.05 0.01 0.02 -0.01 0.06 0.00 8 8 -0.01 0.01 -0.01 -0.02 -0.03 0.02 -0.03 0.08 -0.01 9 6 0.00 0.00 0.02 -0.04 0.06 -0.02 -0.02 0.05 -0.01 10 8 0.02 0.01 -0.01 -0.02 0.05 -0.04 -0.01 0.04 -0.01 11 6 0.00 0.00 0.00 -0.06 0.12 -0.05 -0.02 0.04 -0.03 12 6 0.00 0.00 0.00 -0.07 0.09 0.02 0.00 0.03 0.01 13 6 -0.01 0.00 0.00 -0.05 0.08 -0.01 0.00 0.03 -0.01 14 6 0.00 0.01 0.00 -0.02 -0.07 0.05 -0.01 0.09 0.00 15 6 0.00 0.00 0.00 -0.05 -0.09 0.09 0.00 0.14 0.00 16 6 0.00 0.00 0.00 0.03 -0.11 0.04 -0.04 0.09 -0.02 17 1 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.02 0.00 -0.02 18 1 0.01 0.00 0.00 0.00 0.03 -0.07 0.00 0.01 -0.03 19 1 0.01 -0.02 0.02 -0.09 -0.01 0.06 0.03 0.04 0.02 20 1 0.02 0.02 0.04 -0.09 0.02 0.04 0.00 0.09 0.01 21 1 0.00 0.01 0.01 -0.03 0.07 -0.04 -0.03 0.05 -0.01 22 1 -0.01 0.01 0.00 -0.07 0.09 -0.01 -0.01 0.05 -0.01 23 1 0.00 0.00 0.00 -0.08 0.15 -0.03 -0.02 0.06 -0.02 24 1 -0.01 0.01 0.00 -0.04 0.11 -0.07 -0.02 0.04 -0.04 25 1 0.00 0.00 0.00 -0.06 0.13 -0.07 -0.02 0.04 -0.04 26 1 0.00 0.00 0.00 -0.10 0.12 0.04 -0.02 0.05 0.03 27 1 0.00 0.00 0.00 -0.07 0.10 -0.01 0.00 0.03 -0.02 28 1 0.01 0.00 0.00 -0.05 0.06 0.05 0.02 0.01 0.03 29 1 -0.01 0.00 0.00 -0.06 -0.12 0.11 0.01 0.14 0.01 30 1 -0.01 0.00 0.00 -0.04 -0.10 0.08 -0.02 0.16 -0.02 31 1 0.00 0.00 0.00 -0.09 -0.06 0.09 0.02 0.14 0.01 32 1 0.00 0.00 0.00 0.02 -0.15 0.07 -0.03 0.09 -0.01 33 1 0.03 0.05 -0.02 0.05 -0.10 0.02 -0.04 0.06 -0.02 34 1 0.01 -0.01 0.00 0.05 -0.12 0.03 -0.06 0.10 -0.03 35 8 -0.04 -0.21 -0.18 0.01 -0.04 -0.01 0.00 0.02 -0.01 36 6 -0.12 -0.45 -0.08 -0.07 -0.03 0.10 0.02 0.00 0.05 37 1 -0.02 -0.14 -0.04 0.00 -0.02 0.16 0.02 0.01 0.05 38 6 -0.12 -0.11 -0.08 -0.05 -0.03 0.01 0.02 -0.01 0.05 39 6 -0.04 -0.10 0.19 -0.02 -0.02 0.01 0.01 0.02 0.01 40 8 0.25 0.70 0.02 -0.03 -0.04 0.03 0.02 0.01 0.02 41 1 -0.08 -0.11 -0.05 -0.11 -0.03 -0.03 0.01 -0.01 0.05 42 6 -0.01 -0.02 0.01 0.04 -0.02 -0.02 0.01 -0.04 0.04 43 6 0.02 -0.02 0.00 0.12 -0.04 0.04 0.04 0.01 0.06 44 6 -0.02 0.01 0.01 0.06 0.02 -0.10 -0.01 -0.20 -0.03 45 6 0.02 0.00 0.01 0.21 -0.03 0.00 0.03 -0.11 0.02 46 1 0.01 -0.04 -0.01 0.10 -0.07 0.10 0.05 0.15 0.12 47 6 -0.01 0.00 0.01 0.15 0.04 -0.14 -0.01 -0.33 -0.07 48 1 -0.02 0.01 0.01 0.00 0.04 -0.15 -0.02 -0.24 -0.05 49 6 0.01 0.00 0.02 0.22 0.01 -0.08 0.01 -0.29 -0.05 50 1 0.01 0.00 0.01 0.27 -0.05 0.05 0.05 -0.07 0.04 51 1 0.00 0.00 0.00 0.16 0.07 -0.20 -0.03 -0.47 -0.13 52 1 0.01 -0.01 0.02 0.29 0.02 -0.11 0.00 -0.40 -0.09 53 1 0.04 0.04 -0.02 -0.14 -0.03 0.12 0.03 0.00 0.05 4 5 6 A A A Frequencies -- 46.4396 56.3036 70.3992 Red. masses -- 4.0309 4.1098 4.6737 Frc consts -- 0.0051 0.0077 0.0136 IR Inten -- 0.3052 1.7953 3.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.03 0.02 0.09 0.02 0.06 -0.06 -0.06 2 8 0.00 -0.09 0.04 -0.02 0.12 -0.01 0.01 0.02 0.02 3 6 -0.01 0.02 -0.02 0.00 0.02 0.02 0.05 -0.05 -0.04 4 8 0.05 0.04 0.04 -0.04 0.02 -0.02 0.02 -0.03 -0.02 5 6 -0.03 0.03 0.03 0.00 0.00 -0.01 0.07 -0.02 0.01 6 8 -0.02 -0.03 0.05 -0.01 0.01 -0.04 0.08 0.06 0.04 7 6 -0.04 0.09 -0.01 0.03 -0.03 0.00 0.00 -0.02 0.02 8 8 0.00 0.04 -0.04 0.01 -0.01 -0.01 -0.04 0.03 0.05 9 6 -0.03 0.15 -0.06 0.03 -0.05 0.03 -0.02 -0.06 -0.01 10 8 -0.03 0.08 -0.08 0.02 -0.01 0.05 0.04 -0.04 -0.05 11 6 0.03 0.03 0.03 -0.02 0.03 0.00 0.10 0.09 0.02 12 6 0.10 -0.03 0.16 -0.08 0.07 -0.10 -0.03 0.07 0.09 13 6 0.04 -0.02 0.07 -0.04 0.06 -0.03 0.03 0.04 0.03 14 6 0.00 -0.02 0.02 -0.01 0.01 -0.05 0.00 0.10 0.06 15 6 -0.04 -0.02 0.08 0.03 0.02 -0.10 0.03 0.17 0.07 16 6 0.06 -0.10 -0.01 -0.07 0.04 -0.06 -0.04 0.15 0.08 17 1 -0.06 -0.12 -0.02 0.02 0.11 0.02 0.05 -0.16 -0.05 18 1 -0.08 -0.07 -0.08 0.06 0.09 0.05 0.12 -0.03 -0.14 19 1 -0.07 0.05 0.06 0.00 -0.01 -0.03 0.13 -0.04 0.00 20 1 -0.07 0.12 0.02 0.05 -0.04 -0.02 0.01 -0.01 0.03 21 1 -0.01 0.19 -0.14 0.02 -0.08 0.07 -0.06 -0.07 0.02 22 1 -0.03 0.21 0.00 0.03 -0.09 0.01 -0.05 -0.08 -0.05 23 1 0.06 0.09 0.05 -0.05 -0.02 -0.01 0.13 0.12 0.02 24 1 0.00 0.04 -0.03 0.01 0.02 0.05 0.12 0.08 -0.04 25 1 0.03 -0.01 0.04 -0.02 0.07 -0.01 0.10 0.12 0.06 26 1 0.16 0.02 0.17 -0.10 0.02 -0.12 -0.03 0.08 0.09 27 1 0.10 -0.08 0.20 -0.08 0.10 -0.10 -0.03 0.12 0.11 28 1 0.09 -0.06 0.17 -0.10 0.11 -0.13 -0.08 0.03 0.10 29 1 -0.04 -0.07 0.12 0.02 0.04 -0.13 0.08 0.23 0.07 30 1 -0.03 -0.02 0.05 0.03 0.03 -0.11 -0.04 0.21 0.08 31 1 -0.08 0.03 0.09 0.07 0.01 -0.09 0.06 0.14 0.06 32 1 0.06 -0.15 0.03 -0.08 0.06 -0.09 0.00 0.21 0.08 33 1 0.09 -0.10 -0.05 -0.09 0.03 -0.02 -0.05 0.10 0.07 34 1 0.08 -0.09 -0.05 -0.07 0.04 -0.06 -0.11 0.17 0.10 35 8 0.01 0.02 0.00 -0.03 0.00 0.00 0.06 -0.12 -0.05 36 6 0.02 0.02 -0.03 0.04 -0.04 0.06 -0.12 -0.04 0.02 37 1 0.00 -0.01 -0.05 0.04 -0.07 0.07 -0.07 0.00 0.06 38 6 0.04 0.05 -0.02 0.06 -0.01 0.05 -0.13 -0.06 -0.04 39 6 0.00 0.02 -0.01 -0.01 0.01 0.01 0.06 -0.08 -0.01 40 8 0.02 0.02 0.00 -0.03 0.00 0.02 0.04 -0.12 0.01 41 1 0.06 0.09 -0.01 0.07 0.04 0.05 -0.17 -0.10 -0.07 42 6 0.01 0.02 -0.03 0.05 -0.03 0.04 -0.09 -0.05 -0.04 43 6 -0.03 -0.11 -0.09 0.01 -0.20 -0.03 -0.07 -0.10 -0.04 44 6 0.02 0.09 0.03 0.08 0.11 0.10 -0.07 0.04 -0.05 45 6 -0.08 -0.17 -0.10 -0.01 -0.24 -0.03 -0.03 -0.06 -0.04 46 1 -0.04 -0.19 -0.15 -0.01 -0.33 -0.09 -0.08 -0.18 -0.04 47 6 -0.02 0.04 0.02 0.05 0.08 0.10 -0.03 0.09 -0.05 48 1 0.06 0.20 0.08 0.11 0.24 0.15 -0.09 0.08 -0.06 49 6 -0.07 -0.10 -0.04 0.00 -0.10 0.03 -0.01 0.04 -0.04 50 1 -0.11 -0.28 -0.15 -0.05 -0.39 -0.09 -0.01 -0.10 -0.03 51 1 -0.01 0.10 0.07 0.07 0.19 0.15 -0.02 0.16 -0.06 52 1 -0.10 -0.15 -0.04 -0.02 -0.13 0.03 0.02 0.08 -0.04 53 1 0.04 0.04 -0.04 0.02 -0.05 0.06 -0.16 -0.01 0.04 7 8 9 A A A Frequencies -- 76.9298 95.8947 101.9548 Red. masses -- 4.4645 4.1363 3.6316 Frc consts -- 0.0156 0.0224 0.0222 IR Inten -- 5.7904 1.9258 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.04 0.02 0.00 -0.01 -0.01 -0.05 -0.01 2 8 -0.11 0.12 0.12 -0.07 0.14 0.09 0.00 -0.06 -0.01 3 6 -0.02 0.01 -0.09 0.00 -0.03 0.00 -0.02 -0.03 0.01 4 8 0.02 -0.01 -0.10 -0.03 -0.03 -0.03 -0.04 0.01 0.06 5 6 -0.03 0.02 -0.09 -0.01 -0.04 0.08 -0.01 -0.03 0.00 6 8 -0.03 0.06 -0.07 0.00 -0.10 0.12 -0.02 0.00 -0.02 7 6 -0.06 -0.04 -0.04 -0.01 0.03 0.02 -0.01 -0.06 0.02 8 8 -0.02 -0.04 0.05 -0.06 0.04 -0.09 0.01 -0.06 0.07 9 6 -0.06 -0.03 -0.06 -0.03 0.00 0.01 -0.01 -0.04 0.01 10 8 -0.02 0.00 -0.07 -0.03 -0.03 0.01 0.01 -0.02 -0.01 11 6 0.17 -0.03 0.17 0.07 -0.03 0.13 -0.03 0.20 -0.06 12 6 0.00 0.04 0.02 -0.08 0.05 -0.05 -0.07 0.08 0.19 13 6 0.02 0.04 0.06 -0.02 0.04 0.04 -0.04 0.05 0.04 14 6 -0.01 -0.01 0.05 -0.04 -0.01 -0.02 -0.02 -0.01 0.00 15 6 -0.07 -0.11 0.06 -0.01 0.15 0.04 0.03 -0.03 -0.09 16 6 0.05 0.07 0.13 -0.07 -0.14 -0.13 -0.10 0.06 0.02 17 1 -0.14 -0.10 -0.05 0.00 -0.12 -0.01 0.01 -0.06 0.00 18 1 0.04 0.05 -0.11 0.13 0.04 -0.11 -0.03 -0.05 -0.02 19 1 -0.03 0.01 -0.14 -0.05 -0.02 0.12 0.01 -0.04 -0.03 20 1 -0.10 -0.10 -0.05 0.03 0.11 0.04 -0.04 -0.09 0.02 21 1 -0.05 -0.04 -0.04 -0.06 0.01 0.01 0.00 -0.05 0.01 22 1 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 -0.04 -0.03 0.00 23 1 0.29 -0.08 0.11 0.12 -0.10 0.08 -0.05 0.31 -0.01 24 1 0.16 -0.02 0.17 0.09 -0.03 0.16 -0.02 0.18 -0.18 25 1 0.16 -0.02 0.32 0.07 0.00 0.21 -0.03 0.20 -0.08 26 1 0.07 -0.02 -0.04 -0.10 -0.03 -0.09 -0.14 0.20 0.27 27 1 0.00 0.06 0.12 -0.08 0.10 -0.05 -0.07 0.10 0.10 28 1 -0.09 0.09 -0.04 -0.10 0.10 -0.10 -0.01 -0.03 0.29 29 1 -0.05 -0.08 0.04 0.01 0.09 0.12 0.01 0.01 -0.15 30 1 -0.06 -0.16 0.16 -0.05 0.23 -0.09 0.04 -0.04 -0.07 31 1 -0.12 -0.17 -0.01 0.02 0.25 0.13 0.08 -0.07 -0.10 32 1 0.06 0.11 0.12 -0.05 -0.21 -0.06 -0.11 0.11 -0.04 33 1 0.07 0.14 0.12 -0.07 -0.25 -0.17 -0.13 0.06 0.07 34 1 0.05 0.03 0.22 -0.09 -0.08 -0.25 -0.11 0.05 0.05 35 8 -0.03 0.03 -0.10 0.05 -0.03 0.06 -0.04 0.01 0.04 36 6 0.07 -0.04 -0.02 0.08 -0.01 -0.09 0.11 -0.03 -0.10 37 1 0.06 -0.03 -0.02 0.05 -0.04 -0.11 0.05 -0.09 -0.15 38 6 0.06 -0.04 0.01 0.08 0.00 -0.06 0.13 0.00 -0.06 39 6 -0.02 0.03 -0.10 0.02 -0.04 0.04 -0.02 -0.03 0.01 40 8 -0.01 0.01 -0.08 0.07 -0.02 0.02 0.01 0.00 -0.01 41 1 0.07 -0.05 0.02 0.11 0.02 -0.04 0.17 0.04 -0.03 42 6 0.05 -0.02 0.02 0.05 0.00 -0.05 0.08 0.00 -0.05 43 6 0.04 0.00 0.02 0.02 0.05 -0.06 0.04 0.04 -0.07 44 6 0.04 -0.05 0.04 0.04 -0.04 -0.02 0.07 -0.04 0.00 45 6 0.02 0.00 0.03 -0.01 0.07 -0.04 -0.02 0.06 -0.04 46 1 0.04 0.02 0.01 0.03 0.08 -0.08 0.05 0.07 -0.10 47 6 0.03 -0.05 0.04 0.01 -0.02 0.00 0.01 -0.03 0.03 48 1 0.05 -0.07 0.04 0.06 -0.07 -0.01 0.10 -0.07 0.02 49 6 0.01 -0.02 0.04 -0.02 0.04 -0.01 -0.03 0.02 0.01 50 1 0.01 0.03 0.02 -0.03 0.11 -0.04 -0.05 0.10 -0.06 51 1 0.02 -0.07 0.05 0.00 -0.05 0.02 0.01 -0.06 0.07 52 1 0.00 -0.02 0.05 -0.04 0.05 0.01 -0.07 0.03 0.03 53 1 0.07 -0.08 -0.03 0.11 0.01 -0.09 0.16 -0.03 -0.12 10 11 12 A A A Frequencies -- 129.1603 146.2379 159.2762 Red. masses -- 4.1118 5.0112 4.0212 Frc consts -- 0.0404 0.0631 0.0601 IR Inten -- 5.4369 3.7568 8.3340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.01 0.08 0.07 -0.01 0.08 0.05 2 8 -0.02 -0.01 0.01 0.01 0.05 0.03 0.06 -0.04 -0.04 3 6 -0.02 -0.07 0.05 0.00 0.07 0.05 0.02 0.06 0.00 4 8 -0.06 -0.06 0.04 -0.01 0.10 0.10 0.06 0.02 -0.04 5 6 0.07 0.01 -0.03 0.00 0.04 0.02 -0.03 -0.03 -0.06 6 8 0.03 0.09 -0.12 -0.01 0.06 -0.01 -0.01 -0.05 -0.01 7 6 0.07 0.05 -0.06 0.01 0.06 0.02 -0.03 -0.07 -0.03 8 8 -0.02 0.10 -0.16 0.03 0.04 0.02 -0.12 -0.01 -0.09 9 6 0.05 -0.06 0.01 0.04 0.12 0.01 -0.01 -0.14 0.06 10 8 -0.02 -0.08 0.06 0.04 0.10 0.01 0.02 -0.01 0.08 11 6 -0.05 0.05 -0.01 -0.12 -0.05 0.03 0.06 0.07 -0.06 12 6 -0.14 0.04 0.03 0.08 -0.02 -0.07 0.09 0.01 0.08 13 6 -0.07 0.00 0.02 -0.01 0.02 0.02 0.06 0.01 -0.02 14 6 0.05 0.05 -0.02 0.01 0.03 0.02 -0.06 -0.01 -0.01 15 6 -0.09 -0.01 0.14 0.00 -0.01 0.01 -0.11 0.09 0.10 16 6 0.25 0.00 0.02 0.04 0.05 0.04 -0.01 -0.06 -0.03 17 1 0.02 -0.03 0.04 -0.01 0.14 0.07 -0.01 0.22 0.04 18 1 0.03 -0.03 0.04 -0.03 0.07 0.12 -0.09 0.04 0.18 19 1 0.14 0.00 0.00 0.03 0.03 0.03 -0.07 -0.04 -0.11 20 1 0.16 0.11 -0.07 0.00 0.06 0.02 0.06 -0.07 -0.07 21 1 0.00 -0.07 0.04 0.08 0.14 -0.04 -0.02 -0.20 0.17 22 1 0.13 -0.13 0.00 0.02 0.17 0.05 -0.02 -0.22 -0.04 23 1 -0.07 0.07 0.01 -0.23 -0.12 0.04 0.09 0.14 -0.04 24 1 -0.02 0.03 -0.03 -0.09 -0.05 0.14 0.03 0.08 -0.12 25 1 -0.05 0.08 -0.03 -0.12 -0.03 -0.08 0.06 0.04 -0.05 26 1 -0.26 0.06 0.08 0.16 -0.08 -0.13 0.18 0.06 0.07 27 1 -0.14 0.10 -0.08 0.07 -0.10 -0.01 0.09 -0.02 0.17 28 1 -0.09 -0.02 0.09 0.08 0.08 -0.14 0.04 -0.02 0.08 29 1 -0.02 -0.02 0.22 -0.01 -0.01 0.00 -0.03 0.08 0.20 30 1 -0.12 -0.04 0.23 0.01 -0.04 0.05 -0.18 0.14 0.09 31 1 -0.21 -0.03 0.07 -0.03 -0.03 -0.01 -0.14 0.12 0.11 32 1 0.29 -0.06 0.11 0.03 0.06 0.02 0.06 -0.07 0.06 33 1 0.34 0.05 -0.09 0.04 0.09 0.05 0.02 -0.14 -0.12 34 1 0.26 -0.03 0.06 0.05 0.03 0.07 -0.08 -0.01 -0.06 35 8 -0.06 -0.01 0.04 -0.04 -0.07 -0.04 0.01 0.10 0.00 36 6 0.01 -0.03 -0.03 0.06 -0.11 -0.05 0.06 0.07 0.06 37 1 -0.01 -0.06 -0.04 0.06 -0.16 -0.05 0.10 0.12 0.09 38 6 0.03 0.01 -0.01 0.04 -0.18 -0.10 -0.01 -0.08 0.00 39 6 -0.01 -0.04 0.02 -0.03 0.00 0.02 0.00 0.06 -0.04 40 8 -0.02 -0.02 0.01 -0.07 -0.11 0.06 -0.04 0.10 -0.05 41 1 0.04 0.04 0.00 0.03 -0.16 -0.11 -0.04 -0.12 -0.03 42 6 0.02 0.02 -0.01 0.02 -0.18 -0.11 -0.01 -0.11 -0.02 43 6 0.01 0.01 -0.02 -0.01 -0.12 -0.12 -0.01 -0.10 -0.01 44 6 0.02 0.01 0.01 0.02 -0.17 -0.06 -0.01 -0.10 -0.01 45 6 -0.01 0.00 -0.02 -0.03 0.04 -0.05 0.01 -0.01 0.02 46 1 0.01 0.02 -0.02 -0.01 -0.18 -0.17 -0.02 -0.15 -0.03 47 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.02 48 1 0.03 0.02 0.01 0.04 -0.25 -0.06 -0.01 -0.14 -0.02 49 6 -0.01 -0.01 -0.01 -0.02 0.12 0.02 0.02 0.07 0.04 50 1 -0.02 -0.01 -0.03 -0.05 0.12 -0.05 0.01 0.02 0.03 51 1 0.00 -0.01 0.02 0.00 0.02 0.06 0.01 0.04 0.03 52 1 -0.02 -0.03 -0.01 -0.03 0.27 0.08 0.03 0.17 0.07 53 1 0.02 -0.03 -0.03 0.04 -0.08 -0.04 0.02 0.06 0.07 13 14 15 A A A Frequencies -- 171.7852 200.6136 211.8541 Red. masses -- 4.3579 1.1235 1.1070 Frc consts -- 0.0758 0.0266 0.0293 IR Inten -- 1.1261 0.1181 0.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.07 0.00 -0.02 -0.02 -0.01 0.00 0.00 2 8 -0.06 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 3 6 -0.03 -0.06 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.04 -0.05 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 5 6 0.02 0.03 0.02 0.01 -0.01 0.00 0.01 0.00 -0.02 6 8 0.00 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.02 0.01 7 6 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 8 8 0.06 0.02 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 9 6 -0.01 0.07 -0.05 0.00 -0.02 -0.01 0.01 0.00 -0.01 10 8 -0.07 -0.03 -0.04 0.00 -0.01 -0.01 0.01 0.00 -0.01 11 6 -0.01 -0.01 0.02 -0.04 0.01 -0.01 -0.03 -0.01 0.01 12 6 -0.10 0.00 0.00 0.02 -0.01 0.02 -0.01 0.00 0.00 13 6 -0.05 -0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 14 6 0.03 0.01 -0.02 0.00 0.00 -0.01 0.02 -0.01 0.01 15 6 0.06 -0.05 -0.08 0.00 0.00 0.00 0.03 0.01 0.00 16 6 0.02 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.02 17 1 0.01 -0.23 -0.06 0.00 -0.05 -0.01 -0.02 0.00 0.00 18 1 0.04 -0.06 -0.19 0.02 -0.01 -0.04 0.00 0.00 0.01 19 1 0.02 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 20 1 -0.03 0.07 0.03 0.01 0.00 0.00 -0.01 -0.02 -0.02 21 1 -0.03 0.11 -0.12 -0.01 -0.02 0.00 0.02 0.01 -0.02 22 1 0.02 0.10 0.02 0.00 -0.03 -0.02 0.01 0.01 0.00 23 1 0.04 0.00 0.01 -0.30 -0.11 0.01 -0.05 -0.02 0.01 24 1 -0.02 -0.01 -0.01 0.16 -0.06 0.14 -0.01 -0.01 0.02 25 1 -0.01 -0.03 0.07 -0.02 0.22 -0.21 -0.02 0.01 -0.02 26 1 -0.20 0.00 0.03 0.44 -0.15 -0.20 -0.03 0.00 0.01 27 1 -0.10 0.05 -0.09 0.02 -0.05 0.53 -0.01 0.00 -0.03 28 1 -0.06 -0.02 0.03 -0.35 0.14 -0.21 0.01 0.00 0.01 29 1 0.00 -0.06 -0.13 0.01 0.02 0.00 -0.14 -0.25 0.07 30 1 0.11 -0.08 -0.08 -0.01 0.00 0.01 0.22 0.01 -0.26 31 1 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.02 0.27 0.19 32 1 -0.02 0.01 -0.05 0.01 0.01 0.00 0.37 0.22 0.27 33 1 0.01 0.08 0.03 0.01 0.01 0.00 0.07 -0.34 -0.23 34 1 0.08 -0.01 0.00 0.00 0.00 0.01 -0.42 0.22 0.08 35 8 0.02 0.12 0.13 0.01 0.00 0.02 -0.02 0.01 -0.01 36 6 0.09 0.18 0.11 0.00 0.02 0.02 0.00 0.00 0.00 37 1 0.19 0.30 0.19 0.02 0.02 0.05 0.00 0.01 0.00 38 6 -0.04 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 6 0.02 0.02 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 40 8 0.14 0.11 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.02 41 1 -0.13 -0.21 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.00 42 6 -0.04 -0.14 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 43 6 -0.03 -0.14 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 44 6 -0.04 -0.12 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.01 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 46 1 -0.04 -0.21 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 47 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 -0.05 -0.16 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.02 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 51 1 0.01 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 1 0.06 0.22 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 53 1 0.02 0.20 0.14 -0.02 0.02 0.03 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 221.2516 226.8127 243.5176 Red. masses -- 2.7610 3.8624 2.5614 Frc consts -- 0.0796 0.1171 0.0895 IR Inten -- 2.3122 0.7216 8.6611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.07 0.02 0.04 0.00 -0.01 -0.02 2 8 0.03 -0.05 -0.07 -0.04 -0.03 0.01 -0.01 0.00 0.00 3 6 -0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 4 8 0.02 -0.09 -0.10 -0.03 -0.02 -0.01 -0.01 0.01 0.00 5 6 -0.02 0.07 0.04 0.02 0.05 -0.07 0.01 -0.01 0.00 6 8 -0.03 0.03 0.04 0.11 -0.04 0.10 0.01 -0.01 0.00 7 6 0.01 0.08 0.03 0.02 -0.02 -0.03 0.00 -0.01 0.00 8 8 0.04 0.06 0.04 0.10 -0.04 0.09 0.00 -0.01 0.00 9 6 -0.01 0.04 0.05 0.03 0.01 -0.03 0.00 -0.02 -0.01 10 8 -0.07 -0.03 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.01 11 6 0.17 0.04 -0.05 -0.04 -0.01 0.00 -0.02 -0.01 0.00 12 6 -0.06 0.02 0.01 -0.08 0.00 0.02 0.01 -0.01 -0.01 13 6 0.03 -0.03 -0.06 -0.04 -0.02 0.01 -0.01 0.00 0.00 14 6 0.01 0.02 0.02 0.10 -0.02 0.08 0.00 -0.01 0.00 15 6 0.02 -0.05 -0.04 0.17 0.15 0.09 0.01 0.00 0.00 16 6 0.02 -0.02 -0.01 0.04 -0.09 -0.01 0.00 0.00 0.00 17 1 0.00 0.14 0.02 -0.11 0.11 0.03 0.00 -0.04 -0.01 18 1 -0.07 0.00 0.11 -0.09 -0.01 0.14 0.01 0.00 -0.05 19 1 -0.05 0.08 0.06 -0.04 0.05 -0.10 0.01 -0.01 -0.01 20 1 0.01 0.07 0.03 -0.04 -0.10 -0.05 0.00 -0.01 0.00 21 1 -0.05 0.06 0.03 0.04 0.02 -0.06 -0.01 -0.03 0.01 22 1 0.05 0.02 0.08 0.03 0.03 -0.01 -0.01 -0.04 -0.02 23 1 0.28 0.07 -0.07 -0.15 -0.07 0.01 0.20 0.11 -0.01 24 1 0.19 0.02 -0.13 0.05 -0.04 0.07 -0.23 0.06 -0.13 25 1 0.16 0.07 0.08 -0.03 0.08 -0.08 -0.04 -0.22 0.16 26 1 0.14 -0.06 -0.10 -0.11 0.00 0.03 0.01 0.00 0.00 27 1 -0.05 0.10 0.31 -0.08 0.04 0.01 0.01 -0.03 -0.02 28 1 -0.34 0.04 -0.10 -0.10 -0.03 0.03 0.03 -0.01 0.00 29 1 -0.18 -0.29 -0.03 0.33 0.31 0.11 0.03 0.04 -0.01 30 1 0.25 -0.10 -0.25 -0.03 0.26 0.13 -0.03 0.01 0.03 31 1 0.01 0.16 0.11 0.26 0.07 0.07 0.01 -0.03 -0.02 32 1 -0.02 -0.07 -0.01 -0.15 -0.24 -0.11 0.03 0.02 0.02 33 1 0.01 -0.01 0.00 -0.02 0.00 0.12 0.01 -0.03 -0.02 34 1 0.06 -0.03 -0.04 0.25 -0.15 -0.14 -0.03 0.01 0.01 35 8 -0.04 0.00 -0.03 -0.13 0.07 -0.11 0.00 -0.03 -0.03 36 6 -0.03 -0.07 0.01 0.00 -0.01 0.01 -0.07 -0.01 0.25 37 1 -0.03 -0.12 0.02 0.01 -0.01 0.02 0.15 0.01 0.44 38 6 0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.03 -0.02 39 6 -0.02 0.04 0.02 -0.02 0.04 -0.08 0.00 -0.01 0.00 40 8 -0.05 -0.03 0.05 -0.08 0.04 -0.08 0.00 0.01 0.01 41 1 0.02 0.05 -0.01 -0.01 -0.03 -0.01 -0.16 0.03 -0.14 42 6 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.11 0.03 -0.06 43 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.05 0.05 -0.11 44 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.10 0.00 0.01 45 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.06 0.06 -0.07 46 1 0.00 -0.02 -0.04 0.00 -0.02 -0.01 0.06 0.05 -0.17 47 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.04 0.04 48 1 0.02 -0.04 -0.01 0.01 -0.02 0.00 0.16 -0.02 0.05 49 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 50 1 -0.02 0.04 -0.02 0.00 0.00 0.00 -0.12 0.10 -0.12 51 1 0.00 -0.02 0.01 0.00 0.00 0.01 -0.03 -0.10 0.11 52 1 -0.02 0.04 0.01 0.00 0.01 0.01 -0.14 -0.01 0.02 53 1 -0.04 -0.04 0.02 -0.03 -0.04 0.01 -0.33 0.01 0.34 19 20 21 A A A Frequencies -- 247.9150 254.5328 273.3793 Red. masses -- 1.4674 1.1480 2.9646 Frc consts -- 0.0531 0.0438 0.1305 IR Inten -- 2.1046 1.3431 44.3410 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.16 -0.13 -0.13 2 8 0.05 -0.04 -0.01 0.00 0.00 -0.02 0.06 0.04 0.01 3 6 0.02 -0.01 0.01 0.00 0.00 0.01 0.04 -0.02 0.04 4 8 0.04 -0.02 0.02 -0.01 -0.01 -0.01 0.03 0.01 0.06 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.03 6 8 -0.02 -0.01 -0.01 0.01 -0.02 0.00 0.02 0.00 -0.02 7 6 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.02 8 8 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.03 0.01 9 6 0.01 0.06 -0.01 0.02 0.05 -0.01 0.01 0.02 0.00 10 8 0.02 0.02 -0.02 -0.02 0.00 0.01 -0.02 0.01 0.02 11 6 0.08 -0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 12 6 -0.07 0.02 -0.03 -0.01 0.00 -0.01 0.05 0.02 -0.07 13 6 0.04 -0.02 0.00 0.00 0.00 -0.01 0.04 0.02 0.01 14 6 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 15 6 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.01 0.02 0.03 16 6 -0.04 0.01 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 17 1 0.03 0.04 0.02 0.02 0.00 0.00 0.25 -0.45 -0.08 18 1 -0.01 -0.02 0.06 0.00 0.00 -0.01 0.22 -0.05 -0.45 19 1 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.05 20 1 -0.02 0.00 0.00 -0.01 0.02 0.01 -0.03 -0.04 -0.02 21 1 0.06 0.09 -0.08 0.05 0.07 -0.07 0.07 0.03 -0.04 22 1 0.00 0.13 0.05 0.03 0.09 0.05 0.01 0.06 0.05 23 1 -0.30 -0.25 0.02 0.23 0.11 -0.03 0.06 0.05 0.00 24 1 0.44 -0.14 0.26 -0.12 0.06 -0.13 -0.01 0.03 -0.04 25 1 0.11 0.36 -0.24 0.01 -0.14 0.15 0.02 -0.02 0.02 26 1 -0.27 0.01 0.04 0.11 -0.05 -0.08 0.07 -0.05 -0.11 27 1 -0.07 0.14 -0.21 -0.01 0.00 0.14 0.05 0.00 -0.04 28 1 0.00 -0.04 0.04 -0.13 0.05 -0.09 0.03 0.09 -0.12 29 1 0.05 0.10 -0.01 0.25 0.34 -0.08 -0.08 -0.13 0.10 30 1 -0.13 -0.01 0.13 -0.25 0.03 0.31 0.08 0.03 -0.10 31 1 -0.05 -0.13 -0.08 0.05 -0.32 -0.22 -0.04 0.17 0.13 32 1 0.04 0.08 0.04 0.22 0.15 0.14 -0.14 -0.06 -0.08 33 1 -0.03 -0.06 -0.03 0.03 -0.21 -0.14 -0.05 0.09 0.10 34 1 -0.14 0.06 0.03 -0.27 0.13 0.05 0.11 -0.06 -0.02 35 8 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.12 0.07 0.05 36 6 -0.01 0.00 0.05 0.00 -0.02 -0.02 -0.04 -0.06 0.00 37 1 0.02 -0.01 0.08 -0.03 -0.05 -0.05 -0.09 -0.17 -0.03 38 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.04 0.02 39 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.02 40 8 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.16 0.06 0.01 41 1 -0.02 0.02 -0.02 0.03 0.04 0.02 0.06 0.16 0.04 42 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 43 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.03 0.00 44 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.01 45 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 46 1 0.01 0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.04 0.00 47 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 49 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.01 50 1 -0.02 0.02 -0.02 0.01 0.00 0.01 0.00 0.01 0.01 51 1 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 52 1 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 0.06 0.02 53 1 -0.06 0.00 0.06 0.03 -0.01 -0.03 -0.02 -0.04 0.00 22 23 24 A A A Frequencies -- 284.9339 304.4899 319.3443 Red. masses -- 1.9413 3.3544 3.7303 Frc consts -- 0.0929 0.1832 0.2241 IR Inten -- 3.5907 1.1572 36.2594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 -0.07 0.04 0.01 0.01 -0.03 0.01 2 8 0.04 -0.05 -0.02 -0.05 -0.01 -0.01 0.03 -0.04 0.01 3 6 0.01 -0.03 0.02 -0.02 0.03 -0.03 0.02 -0.02 0.00 4 8 0.00 0.00 0.07 -0.02 0.01 -0.06 0.01 0.02 0.07 5 6 0.01 -0.05 -0.02 0.02 -0.07 0.00 0.00 0.06 0.00 6 8 0.01 -0.02 -0.03 0.03 -0.03 -0.01 -0.02 0.04 0.00 7 6 -0.01 -0.04 -0.02 -0.01 -0.03 -0.03 0.02 0.01 0.03 8 8 -0.03 -0.04 -0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 9 6 0.05 0.08 -0.04 -0.01 0.01 -0.05 0.00 -0.06 0.01 10 8 0.07 0.02 -0.06 -0.03 0.02 -0.03 0.10 0.01 -0.05 11 6 0.02 -0.01 0.01 0.00 -0.03 0.01 -0.02 -0.01 0.02 12 6 -0.09 0.01 -0.05 -0.01 -0.01 0.05 -0.07 0.01 -0.03 13 6 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 0.00 -0.01 0.02 14 6 -0.02 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.01 15 6 -0.04 0.03 0.04 0.05 0.05 -0.03 -0.06 -0.05 0.03 16 6 -0.04 0.04 0.03 0.06 0.05 0.05 -0.06 -0.05 -0.05 17 1 -0.04 0.17 0.05 -0.11 0.11 -0.01 0.01 -0.01 0.01 18 1 -0.04 -0.01 0.22 -0.10 0.02 0.09 0.01 -0.03 0.02 19 1 0.04 -0.06 -0.02 0.05 -0.07 0.02 -0.03 0.06 -0.02 20 1 -0.02 -0.04 -0.01 -0.03 0.01 0.01 0.03 -0.02 0.00 21 1 0.17 0.14 -0.18 0.02 0.01 -0.06 -0.08 -0.10 0.12 22 1 0.00 0.22 0.07 -0.02 0.03 -0.03 -0.04 -0.14 -0.10 23 1 0.28 0.11 -0.02 -0.05 -0.09 -0.01 0.07 0.04 0.01 24 1 -0.14 0.05 -0.13 0.04 -0.05 0.07 -0.11 0.02 -0.03 25 1 0.01 -0.17 0.23 0.00 0.02 -0.02 -0.03 -0.10 0.09 26 1 0.02 -0.13 -0.17 -0.05 0.07 0.10 -0.05 -0.09 -0.09 27 1 -0.09 0.10 0.15 -0.01 -0.01 -0.01 -0.06 0.09 0.03 28 1 -0.29 0.10 -0.18 0.03 -0.09 0.11 -0.16 0.06 -0.10 29 1 -0.11 -0.14 0.14 0.03 0.02 -0.02 -0.05 -0.04 0.04 30 1 0.05 0.05 -0.11 0.07 0.09 -0.13 -0.05 -0.09 0.11 31 1 -0.08 0.21 0.16 0.11 0.12 0.04 -0.13 -0.08 -0.02 32 1 -0.16 0.02 -0.10 0.02 0.06 -0.01 -0.03 -0.06 0.00 33 1 -0.07 0.19 0.15 0.09 0.20 0.07 -0.09 -0.18 -0.07 34 1 0.10 -0.04 0.06 0.15 -0.03 0.14 -0.13 0.03 -0.15 35 8 0.01 -0.01 0.04 0.17 -0.01 0.10 -0.10 -0.03 -0.15 36 6 0.02 0.03 0.00 -0.09 -0.08 0.01 -0.02 0.06 0.01 37 1 0.03 0.07 0.00 -0.19 -0.30 -0.05 -0.10 -0.08 -0.04 38 6 0.00 -0.02 0.00 0.05 0.19 0.06 0.06 0.24 0.07 39 6 0.00 -0.05 -0.01 0.01 -0.02 0.02 0.01 0.02 -0.02 40 8 0.00 0.02 -0.04 -0.09 0.04 0.01 0.14 -0.03 0.02 41 1 -0.02 -0.06 -0.01 0.18 0.50 0.13 0.17 0.46 0.13 42 6 0.00 0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 43 6 0.00 0.02 0.01 -0.01 -0.10 -0.03 -0.03 -0.11 -0.02 44 6 0.00 0.01 0.01 -0.01 -0.08 -0.01 -0.04 -0.08 -0.02 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 46 1 0.00 0.02 0.01 -0.02 -0.14 -0.04 -0.04 -0.18 -0.02 47 6 0.00 0.01 0.00 0.00 -0.05 0.00 -0.01 -0.05 -0.02 48 1 0.00 0.02 0.01 0.00 -0.11 -0.02 -0.05 -0.11 -0.04 49 6 0.00 -0.02 0.00 0.02 0.09 0.04 0.03 0.11 0.03 50 1 0.01 -0.01 0.00 0.00 0.02 0.01 0.02 -0.01 0.02 51 1 0.00 0.01 0.00 -0.01 -0.07 -0.01 -0.01 -0.08 -0.05 52 1 0.00 -0.04 -0.01 0.03 0.22 0.08 0.06 0.26 0.08 53 1 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.06 0.17 0.02 25 26 27 A A A Frequencies -- 341.3199 350.0426 366.0925 Red. masses -- 2.9729 3.8703 3.1534 Frc consts -- 0.2041 0.2794 0.2490 IR Inten -- 35.6483 0.1341 40.9027 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.03 -0.06 0.05 0.03 0.03 0.00 -0.04 2 8 -0.02 0.10 0.03 -0.09 0.07 -0.01 0.02 0.00 -0.03 3 6 0.02 -0.04 0.02 -0.03 -0.07 -0.03 0.02 0.04 -0.02 4 8 0.00 -0.09 -0.07 -0.05 -0.04 -0.07 0.01 0.01 -0.04 5 6 0.00 0.00 -0.03 0.03 -0.02 0.04 0.03 0.03 -0.04 6 8 0.03 -0.06 0.01 -0.02 0.07 -0.07 0.00 0.10 -0.09 7 6 0.01 -0.01 -0.03 0.06 -0.02 0.04 0.03 -0.02 0.01 8 8 0.00 -0.02 -0.05 0.06 -0.01 0.07 0.07 -0.01 0.12 9 6 0.09 0.13 0.03 0.06 0.02 -0.05 0.03 0.01 0.00 10 8 -0.10 -0.09 0.11 0.11 -0.04 -0.10 0.00 0.02 0.02 11 6 -0.07 0.01 -0.04 0.09 0.07 -0.06 -0.07 -0.11 0.03 12 6 0.05 -0.01 0.06 0.15 -0.07 -0.03 -0.08 0.03 0.11 13 6 0.00 0.00 -0.01 -0.03 0.00 -0.04 0.00 0.00 -0.03 14 6 0.01 -0.03 -0.01 0.01 0.01 0.00 0.02 0.03 0.00 15 6 -0.04 -0.02 0.05 -0.05 0.02 0.08 -0.08 -0.02 0.09 16 6 -0.09 0.06 0.03 -0.05 -0.03 -0.06 -0.10 -0.06 -0.11 17 1 0.04 0.01 0.03 -0.11 0.15 0.01 0.05 -0.04 -0.03 18 1 0.12 0.05 0.02 0.00 0.04 0.15 0.01 0.01 -0.09 19 1 -0.04 0.01 -0.04 0.11 -0.04 0.05 0.08 0.01 -0.07 20 1 0.02 -0.02 -0.04 0.02 -0.02 0.06 -0.04 -0.08 0.00 21 1 0.27 0.27 -0.27 0.06 0.07 -0.13 0.07 0.02 -0.02 22 1 0.18 0.35 0.33 0.01 0.10 -0.01 0.03 0.04 0.03 23 1 -0.15 0.06 0.00 0.05 0.09 -0.04 -0.05 -0.19 -0.01 24 1 -0.12 0.03 -0.05 0.24 0.01 -0.12 -0.18 -0.06 0.14 25 1 -0.07 -0.05 -0.16 0.10 0.24 -0.06 -0.08 -0.23 0.03 26 1 0.07 0.10 0.12 0.15 0.06 0.04 -0.06 0.11 0.14 27 1 0.04 -0.08 0.05 0.14 -0.29 -0.17 -0.08 0.14 0.20 28 1 0.11 -0.08 0.13 0.39 -0.07 0.06 -0.21 -0.11 0.16 29 1 -0.03 -0.08 0.13 0.00 -0.05 0.20 -0.03 -0.09 0.21 30 1 -0.04 -0.03 0.05 -0.07 0.03 0.08 -0.08 -0.04 0.15 31 1 -0.12 0.03 0.06 -0.14 0.09 0.10 -0.24 0.04 0.07 32 1 -0.14 0.15 -0.11 -0.06 -0.05 -0.04 -0.09 -0.11 -0.07 33 1 -0.16 0.11 0.16 -0.10 -0.15 -0.04 -0.17 -0.28 -0.11 34 1 -0.07 0.03 0.08 -0.09 0.04 -0.17 -0.17 0.07 -0.32 35 8 0.00 -0.04 -0.11 -0.13 0.04 0.15 0.14 0.04 0.04 36 6 0.00 0.04 0.01 -0.04 -0.04 0.02 -0.03 -0.07 -0.01 37 1 0.01 0.05 0.01 -0.02 -0.05 0.04 -0.04 -0.10 -0.02 38 6 0.01 0.06 0.01 -0.01 0.02 0.01 -0.01 -0.04 -0.01 39 6 0.03 0.01 -0.03 -0.05 -0.08 0.05 0.03 0.04 -0.02 40 8 0.06 -0.01 -0.02 0.04 -0.02 0.04 -0.03 0.01 -0.01 41 1 0.02 0.08 0.02 -0.01 0.05 0.00 -0.01 -0.03 -0.01 42 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 43 6 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 44 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.01 0.03 0.00 47 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 48 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 6 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 50 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 51 1 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.02 52 1 0.01 0.05 0.02 0.00 0.02 0.01 -0.01 -0.03 -0.01 53 1 0.01 0.05 0.01 -0.05 -0.01 0.03 -0.03 -0.10 -0.02 28 29 30 A A A Frequencies -- 377.0933 388.1207 399.8440 Red. masses -- 3.4266 3.3935 3.2450 Frc consts -- 0.2871 0.3012 0.3057 IR Inten -- 23.2806 16.8342 3.8967 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.03 -0.02 0.09 0.12 0.07 0.04 2 8 0.01 0.02 -0.01 -0.01 0.00 0.13 0.09 0.09 -0.02 3 6 0.03 -0.04 -0.03 0.02 -0.06 -0.01 0.06 -0.09 -0.02 4 8 0.00 -0.01 -0.02 0.05 -0.06 0.05 0.02 -0.07 -0.02 5 6 0.04 0.02 0.04 0.01 0.01 -0.03 -0.03 -0.02 0.02 6 8 0.09 -0.09 0.15 0.01 0.07 0.01 -0.05 0.06 0.03 7 6 0.06 0.12 -0.03 -0.04 0.04 -0.01 -0.07 -0.01 0.04 8 8 0.01 0.11 -0.10 0.01 0.05 0.07 -0.08 0.03 0.05 9 6 0.00 -0.05 -0.04 -0.05 0.01 -0.01 -0.04 0.05 0.01 10 8 0.08 -0.01 -0.08 -0.06 -0.06 0.00 0.06 -0.06 -0.08 11 6 -0.04 -0.04 0.01 -0.03 0.15 -0.05 -0.07 -0.08 0.00 12 6 -0.01 0.00 0.04 0.03 -0.02 -0.13 0.00 0.04 0.09 13 6 -0.01 0.00 -0.01 0.04 -0.02 0.10 0.03 0.01 -0.03 14 6 0.04 0.01 0.02 0.00 0.05 0.03 -0.07 0.05 0.04 15 6 -0.02 -0.14 0.03 -0.01 -0.04 -0.01 0.01 0.02 -0.11 16 6 -0.12 0.08 0.02 -0.02 -0.04 -0.05 0.10 -0.06 0.01 17 1 -0.03 0.10 0.00 -0.12 0.02 0.06 0.09 0.18 0.03 18 1 0.04 0.01 0.11 0.03 -0.02 0.17 0.21 0.06 0.19 19 1 0.00 0.05 0.13 0.06 0.01 0.01 0.01 -0.03 0.03 20 1 0.11 0.19 -0.01 -0.06 0.01 -0.02 -0.05 -0.01 0.03 21 1 -0.19 -0.12 0.14 -0.08 0.03 -0.03 -0.02 0.11 -0.11 22 1 0.02 -0.24 -0.22 -0.01 0.00 0.02 -0.09 0.15 0.08 23 1 -0.02 -0.05 -0.01 -0.13 0.39 0.08 -0.06 -0.11 -0.02 24 1 -0.09 -0.01 0.03 -0.06 0.14 -0.26 -0.20 -0.01 0.08 25 1 -0.04 -0.10 0.01 -0.03 0.12 -0.20 -0.07 -0.23 -0.03 26 1 0.01 0.06 0.07 -0.04 -0.25 -0.22 0.05 0.17 0.15 27 1 -0.01 0.01 0.07 0.02 -0.02 -0.21 0.01 0.04 0.16 28 1 -0.03 -0.05 0.08 0.08 0.19 -0.26 -0.04 -0.10 0.17 29 1 -0.09 -0.16 -0.03 -0.06 -0.03 -0.08 -0.07 0.10 -0.28 30 1 0.08 -0.28 0.18 0.05 -0.11 0.06 0.07 -0.01 -0.12 31 1 -0.14 -0.23 -0.09 -0.04 -0.10 -0.07 0.16 -0.08 -0.12 32 1 -0.18 0.22 -0.16 -0.01 -0.12 0.02 0.14 -0.22 0.19 33 1 -0.25 0.08 0.21 -0.03 -0.17 -0.10 0.22 -0.05 -0.17 34 1 -0.15 0.08 0.05 -0.04 0.03 -0.19 0.15 -0.07 -0.03 35 8 -0.03 0.07 0.05 0.15 -0.01 0.01 -0.07 0.02 0.03 36 6 -0.02 -0.05 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.00 37 1 -0.03 -0.06 0.00 -0.02 -0.02 0.00 -0.01 0.03 0.00 38 6 -0.01 -0.03 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 39 6 0.03 -0.02 -0.02 0.03 -0.03 -0.06 0.00 -0.07 -0.03 40 8 -0.08 0.04 -0.06 -0.08 0.04 -0.11 -0.02 0.02 -0.08 41 1 -0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 42 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 43 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 44 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.04 -0.01 47 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 48 1 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 -0.01 0.01 49 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 50 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.01 0.00 -0.03 0.01 0.00 -0.04 0.00 52 1 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.03 0.02 53 1 -0.04 -0.09 -0.01 -0.05 -0.09 -0.01 -0.03 -0.04 -0.01 31 32 33 A A A Frequencies -- 403.0893 414.5895 431.5954 Red. masses -- 6.4274 2.8658 4.3847 Frc consts -- 0.6153 0.2902 0.4812 IR Inten -- 71.1300 0.6035 18.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.00 0.00 0.01 -0.03 -0.08 -0.03 2 8 0.05 -0.01 0.05 0.00 0.00 0.01 -0.12 0.03 0.10 3 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.02 0.04 -0.01 4 8 0.06 0.00 0.02 0.01 0.00 0.00 0.03 -0.04 -0.08 5 6 -0.04 0.06 -0.07 0.00 0.01 0.00 -0.09 0.05 0.05 6 8 0.00 -0.05 0.00 0.00 0.00 0.00 -0.09 -0.03 0.05 7 6 -0.04 -0.03 -0.05 -0.01 -0.01 0.00 0.07 -0.01 0.09 8 8 -0.03 -0.04 -0.04 -0.01 -0.01 0.00 -0.02 0.02 -0.01 9 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.15 0.02 0.10 10 8 -0.05 -0.01 0.01 0.00 0.00 0.00 0.26 0.03 -0.01 11 6 -0.06 0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.11 12 6 -0.01 0.04 -0.04 0.00 0.00 -0.01 -0.09 -0.09 0.01 13 6 0.06 0.01 0.05 0.01 0.00 0.01 0.00 -0.10 0.01 14 6 -0.01 -0.04 -0.02 -0.01 0.00 0.00 -0.07 0.00 -0.02 15 6 0.00 0.02 -0.02 0.00 0.00 -0.01 -0.05 0.04 -0.04 16 6 0.02 0.01 0.03 0.01 0.00 0.00 0.04 0.01 0.04 17 1 -0.05 0.09 0.03 -0.01 0.01 0.01 0.00 -0.35 0.00 18 1 -0.01 0.01 0.12 0.00 0.00 0.02 0.00 -0.02 -0.31 19 1 -0.16 0.06 -0.16 -0.01 0.00 -0.02 -0.17 0.06 0.02 20 1 -0.05 -0.06 -0.07 -0.01 -0.01 0.00 0.18 -0.06 0.01 21 1 0.01 -0.01 -0.03 0.01 0.01 -0.01 0.17 0.04 0.06 22 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.06 0.08 0.11 23 1 -0.10 0.11 0.05 -0.01 0.02 0.00 -0.08 0.21 -0.01 24 1 -0.15 0.06 -0.03 -0.01 0.01 -0.02 -0.05 -0.01 -0.30 25 1 -0.06 -0.08 -0.10 -0.01 -0.01 -0.02 -0.02 -0.03 -0.21 26 1 -0.07 -0.08 -0.08 0.00 -0.01 -0.01 -0.14 -0.13 0.01 27 1 -0.01 0.13 -0.06 0.00 0.01 0.00 -0.08 0.02 0.03 28 1 -0.06 0.10 -0.10 -0.01 0.01 -0.01 -0.17 -0.13 0.01 29 1 0.02 0.03 -0.01 0.00 0.01 -0.01 -0.03 0.07 -0.05 30 1 -0.02 0.06 -0.06 0.00 0.01 -0.01 -0.09 0.08 -0.07 31 1 0.04 0.04 0.01 0.01 0.00 0.00 0.01 0.04 -0.02 32 1 0.01 0.04 0.00 0.01 -0.01 0.01 0.09 0.01 0.08 33 1 0.03 0.09 0.05 0.02 0.01 0.00 0.13 0.12 -0.04 34 1 0.04 -0.04 0.11 0.01 -0.01 0.01 0.06 -0.05 0.15 35 8 -0.05 0.28 0.11 -0.01 0.02 0.00 0.07 0.05 -0.04 36 6 -0.14 -0.31 0.01 -0.03 -0.05 0.02 0.00 -0.03 0.00 37 1 -0.10 -0.36 0.05 -0.04 -0.08 0.02 -0.01 -0.07 0.00 38 6 0.00 -0.04 0.01 0.01 0.03 0.01 0.01 -0.03 0.00 39 6 0.04 0.13 -0.06 0.00 0.01 -0.01 -0.01 0.09 -0.03 40 8 0.30 -0.13 0.02 0.04 -0.01 0.01 -0.05 0.01 0.00 41 1 0.02 0.03 0.01 0.01 0.05 0.01 0.02 -0.01 0.01 42 6 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 -0.02 0.00 43 6 -0.03 -0.03 -0.01 0.03 0.18 0.05 -0.01 0.00 0.00 44 6 -0.01 0.07 0.00 -0.03 -0.20 -0.07 0.00 0.01 0.00 45 6 -0.01 0.07 0.01 -0.04 -0.19 -0.07 0.00 0.01 0.00 46 1 -0.04 -0.09 -0.02 0.07 0.45 0.13 -0.01 0.01 0.00 47 6 -0.02 -0.03 -0.04 0.02 0.18 0.05 0.00 0.01 -0.01 48 1 -0.01 0.15 0.01 -0.06 -0.46 -0.15 0.00 0.03 0.00 49 6 -0.02 -0.01 -0.04 -0.01 0.02 0.00 -0.01 -0.01 -0.02 50 1 0.02 0.13 0.04 -0.07 -0.39 -0.14 0.00 0.03 0.01 51 1 -0.02 -0.08 -0.05 0.06 0.39 0.13 0.00 0.01 0.00 52 1 -0.01 -0.03 -0.05 -0.01 0.05 0.01 -0.01 -0.03 -0.02 53 1 -0.19 -0.29 0.03 -0.04 -0.03 0.02 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 449.4811 461.1632 478.0406 Red. masses -- 3.9810 3.2796 3.4395 Frc consts -- 0.4739 0.4109 0.4631 IR Inten -- 12.6168 31.0426 5.9135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.02 0.04 0.04 -0.04 0.01 0.01 2 8 0.01 0.02 0.03 0.04 0.06 0.11 -0.06 0.03 0.04 3 6 0.01 -0.01 -0.01 0.02 0.02 -0.02 0.00 0.05 0.02 4 8 0.03 -0.03 -0.02 0.11 -0.07 -0.07 0.01 0.01 -0.03 5 6 0.03 -0.02 0.01 0.00 -0.01 0.04 0.11 -0.05 -0.05 6 8 0.02 0.01 -0.01 -0.04 -0.02 -0.08 0.15 0.04 0.05 7 6 -0.02 -0.01 0.00 0.00 0.04 0.00 -0.05 -0.12 -0.01 8 8 -0.01 -0.01 0.00 0.07 -0.05 -0.01 -0.15 -0.01 -0.04 9 6 -0.03 0.00 -0.04 -0.09 -0.02 -0.08 0.00 0.01 -0.02 10 8 -0.02 0.00 -0.04 -0.04 0.05 -0.07 -0.01 0.08 0.00 11 6 -0.02 0.00 -0.02 -0.05 -0.02 -0.08 0.02 -0.01 -0.06 12 6 -0.01 0.00 0.01 -0.05 0.02 0.02 -0.04 -0.05 0.01 13 6 0.03 -0.01 0.01 0.12 -0.05 0.04 0.01 -0.05 -0.01 14 6 0.01 0.01 0.00 0.03 -0.08 -0.05 0.01 0.11 0.07 15 6 0.01 -0.01 0.00 0.02 0.03 0.03 0.02 -0.07 -0.02 16 6 0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.04 17 1 -0.03 0.06 0.01 -0.05 0.05 0.02 -0.04 -0.04 0.01 18 1 0.03 0.01 0.08 0.06 0.04 0.08 -0.04 0.02 -0.04 19 1 0.05 -0.03 0.00 0.00 0.00 0.06 0.16 -0.10 -0.19 20 1 -0.04 0.02 0.03 -0.08 0.08 0.06 -0.02 -0.06 0.02 21 1 -0.04 -0.01 -0.03 -0.22 -0.10 0.10 0.20 0.02 -0.11 22 1 -0.05 0.00 -0.05 -0.09 -0.18 -0.24 -0.08 0.16 0.07 23 1 -0.05 0.05 0.01 -0.18 0.16 0.04 -0.01 0.07 -0.02 24 1 -0.06 0.01 -0.04 -0.21 0.04 -0.16 0.03 -0.02 -0.14 25 1 -0.02 -0.05 -0.09 -0.05 -0.20 -0.31 0.02 0.01 -0.09 26 1 -0.03 0.00 0.02 -0.13 -0.07 0.00 -0.06 -0.05 0.02 27 1 0.00 0.04 0.00 -0.03 0.23 0.05 -0.04 0.02 0.03 28 1 -0.03 -0.01 0.01 -0.20 -0.03 0.00 -0.10 -0.09 0.02 29 1 -0.01 -0.01 -0.01 0.13 0.02 0.18 -0.17 -0.08 -0.23 30 1 0.02 -0.02 0.01 -0.10 0.15 -0.04 0.23 -0.26 0.08 31 1 0.00 -0.01 -0.01 0.00 0.13 0.10 0.01 -0.20 -0.13 32 1 -0.01 -0.02 0.00 0.00 0.13 -0.07 -0.05 -0.19 0.04 33 1 0.00 -0.02 -0.01 -0.03 0.06 0.07 -0.01 -0.14 -0.08 34 1 0.00 0.01 -0.04 -0.04 -0.01 0.12 0.05 0.05 -0.27 35 8 -0.01 -0.04 -0.03 -0.07 -0.04 0.01 -0.05 0.01 -0.01 36 6 0.21 -0.08 0.17 -0.01 0.08 -0.04 -0.04 0.04 -0.03 37 1 0.26 -0.30 0.25 -0.06 0.09 -0.08 -0.11 -0.04 -0.08 38 6 0.21 -0.03 0.07 -0.05 0.01 -0.03 -0.04 0.02 -0.03 39 6 0.01 -0.02 0.02 -0.01 0.00 0.08 0.04 0.04 0.05 40 8 -0.04 0.03 0.06 -0.02 0.00 0.11 0.02 -0.01 0.11 41 1 0.35 0.14 0.17 -0.06 0.01 -0.04 -0.01 0.14 -0.02 42 6 -0.08 -0.08 0.06 0.01 -0.02 -0.03 -0.01 -0.09 -0.06 43 6 -0.14 0.04 0.05 0.04 0.00 -0.01 0.04 0.00 -0.01 44 6 -0.08 0.06 -0.06 0.02 -0.01 0.02 0.01 0.00 0.02 45 6 -0.05 0.06 0.00 0.02 0.00 0.00 0.03 0.04 0.02 46 1 -0.13 0.09 0.08 0.04 0.03 0.00 0.05 0.10 0.04 47 6 -0.01 0.08 -0.12 0.01 0.00 0.04 0.01 0.03 0.05 48 1 -0.19 0.17 -0.12 0.05 0.00 0.04 0.06 0.08 0.07 49 6 -0.04 -0.01 -0.17 0.01 -0.03 0.04 0.00 -0.08 0.02 50 1 0.06 0.08 0.09 0.00 0.04 -0.01 0.01 0.14 0.03 51 1 -0.01 0.15 -0.11 0.01 0.02 0.04 0.02 0.13 0.07 52 1 -0.01 -0.08 -0.21 0.00 -0.04 0.04 -0.01 -0.12 0.01 53 1 0.11 0.05 0.24 0.07 0.15 -0.04 0.05 0.18 -0.02 37 38 39 A A A Frequencies -- 497.7470 513.8278 522.0761 Red. masses -- 2.9080 3.5663 3.5689 Frc consts -- 0.4245 0.5548 0.5731 IR Inten -- 15.8498 18.9773 17.1553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.12 0.03 0.07 0.04 0.01 0.03 2 8 -0.02 0.03 0.03 -0.01 0.13 0.00 0.00 0.05 0.00 3 6 0.00 0.05 0.02 0.00 -0.02 0.09 0.00 -0.01 0.03 4 8 0.02 0.01 -0.02 -0.05 0.01 0.15 -0.03 0.00 0.06 5 6 0.04 -0.03 -0.01 -0.03 0.04 -0.06 0.02 0.00 0.00 6 8 0.05 0.02 -0.01 -0.03 0.02 -0.06 0.08 -0.12 0.11 7 6 -0.02 -0.03 -0.01 -0.05 0.07 -0.07 -0.03 -0.03 0.02 8 8 -0.04 -0.01 -0.02 0.01 0.01 -0.03 0.09 -0.06 0.13 9 6 -0.01 0.00 0.00 -0.07 0.01 0.00 -0.06 0.00 -0.02 10 8 -0.01 0.07 0.01 -0.01 0.07 0.01 -0.04 0.03 -0.01 11 6 0.02 -0.02 -0.06 0.09 -0.03 -0.10 0.03 0.00 -0.03 12 6 -0.04 -0.03 0.02 -0.06 -0.17 0.05 -0.02 -0.06 0.02 13 6 0.02 -0.04 -0.01 -0.09 -0.09 -0.06 -0.04 -0.03 -0.02 14 6 0.01 0.02 0.03 0.02 -0.05 0.03 -0.01 0.06 -0.14 15 6 0.03 -0.02 0.01 0.07 0.00 0.03 -0.18 0.03 -0.06 16 6 -0.01 -0.01 -0.01 -0.05 -0.04 0.05 0.12 0.13 -0.14 17 1 0.00 -0.05 0.01 0.19 -0.03 0.09 0.05 0.04 0.03 18 1 -0.01 0.03 -0.07 0.22 0.06 0.00 0.08 0.02 0.06 19 1 0.08 -0.04 -0.03 -0.04 0.05 -0.03 -0.04 0.01 -0.02 20 1 -0.02 0.00 0.01 -0.07 0.03 -0.09 -0.15 -0.08 0.05 21 1 0.04 -0.02 0.03 -0.13 -0.07 0.16 -0.08 -0.03 0.03 22 1 -0.04 0.01 -0.02 -0.06 -0.13 -0.14 -0.09 -0.03 -0.07 23 1 -0.01 0.05 -0.02 0.18 0.03 -0.10 0.07 0.01 -0.03 24 1 0.02 -0.03 -0.12 0.27 -0.12 -0.27 0.11 -0.04 -0.09 25 1 0.02 -0.02 -0.10 0.10 0.18 0.05 0.04 0.08 0.04 26 1 -0.07 -0.03 0.03 0.02 0.02 0.12 0.02 0.01 0.04 27 1 -0.03 0.05 0.04 -0.06 -0.24 0.11 -0.02 -0.11 0.04 28 1 -0.10 -0.09 0.03 -0.06 -0.32 0.16 0.00 -0.11 0.05 29 1 -0.02 -0.02 -0.05 0.10 0.04 0.02 -0.12 -0.09 0.12 30 1 0.08 -0.06 0.02 0.02 0.06 -0.04 -0.19 -0.04 0.08 31 1 0.03 -0.05 -0.01 0.16 0.01 0.08 -0.48 0.09 -0.15 32 1 -0.03 -0.05 0.00 -0.06 0.01 -0.01 0.18 0.10 -0.06 33 1 -0.03 -0.06 0.00 -0.11 -0.08 0.12 0.26 0.29 -0.28 34 1 0.00 0.02 -0.08 -0.08 -0.02 0.04 0.18 0.04 -0.01 35 8 -0.03 -0.01 0.02 0.07 0.00 -0.01 -0.01 0.01 -0.03 36 6 0.05 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 37 1 0.14 0.20 0.04 -0.03 -0.05 0.00 -0.01 0.01 -0.01 38 6 0.01 -0.06 0.03 0.01 0.01 0.00 0.00 -0.01 0.00 39 6 0.00 -0.01 0.03 0.00 0.00 -0.04 0.03 0.02 0.00 40 8 0.01 -0.01 0.01 0.04 -0.01 -0.05 -0.01 0.00 0.01 41 1 -0.08 -0.38 -0.01 0.02 0.07 0.01 -0.01 -0.03 0.00 42 6 0.04 0.23 0.11 -0.01 -0.04 -0.02 0.00 0.01 0.01 43 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.04 -0.09 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 46 1 -0.07 -0.23 -0.12 0.01 0.04 0.02 0.00 -0.01 -0.01 47 6 -0.01 -0.10 -0.07 0.00 0.02 0.01 0.00 -0.01 0.00 48 1 -0.06 -0.17 -0.11 0.01 0.03 0.01 0.00 -0.01 0.00 49 6 0.00 0.16 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 50 1 -0.04 -0.35 -0.10 0.01 0.07 0.02 0.00 -0.02 -0.01 51 1 -0.05 -0.34 -0.12 0.01 0.06 0.02 0.00 -0.02 0.00 52 1 0.02 0.26 0.02 0.00 -0.04 -0.01 0.00 0.01 0.00 53 1 -0.02 -0.24 -0.03 -0.02 -0.01 0.01 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 562.2464 573.7696 617.1757 Red. masses -- 3.5205 5.1927 5.1403 Frc consts -- 0.6557 1.0072 1.1536 IR Inten -- 8.2544 2.5042 36.0893 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.09 0.04 -0.07 -0.06 0.04 -0.05 2 8 0.01 -0.01 -0.02 -0.03 0.02 0.04 -0.02 0.07 0.02 3 6 0.01 -0.04 0.00 -0.03 0.09 -0.02 -0.05 -0.01 -0.05 4 8 -0.03 -0.05 0.00 0.06 0.12 0.02 0.04 0.11 0.18 5 6 0.00 0.04 -0.01 -0.01 -0.10 0.03 -0.06 0.04 -0.05 6 8 0.00 0.00 -0.01 0.00 0.00 0.03 -0.05 -0.01 0.08 7 6 0.00 -0.01 0.00 0.01 0.03 0.00 0.08 -0.03 -0.15 8 8 -0.02 -0.01 -0.01 0.04 0.02 0.03 0.03 0.07 0.06 9 6 -0.01 -0.01 -0.04 0.03 0.01 0.08 0.17 -0.12 -0.20 10 8 0.02 -0.03 -0.05 -0.05 0.04 0.11 -0.07 -0.18 -0.03 11 6 -0.02 0.03 0.04 0.05 -0.07 -0.09 0.07 -0.08 -0.11 12 6 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.01 0.04 0.01 13 6 -0.04 0.02 0.00 0.11 -0.03 -0.01 0.09 -0.02 -0.03 14 6 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.07 0.05 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.03 -0.04 16 6 -0.01 -0.01 0.01 0.02 0.03 -0.03 -0.03 -0.05 0.07 17 1 0.02 0.05 0.02 -0.08 -0.08 -0.05 -0.11 0.06 -0.07 18 1 0.05 -0.02 0.09 -0.13 0.05 -0.20 0.00 0.05 -0.01 19 1 -0.05 0.04 -0.07 0.12 -0.09 0.17 -0.14 0.08 0.02 20 1 -0.01 -0.01 0.01 0.03 0.03 -0.01 0.08 -0.10 -0.20 21 1 -0.01 0.01 -0.06 0.03 -0.01 0.11 0.23 -0.05 -0.35 22 1 -0.03 0.02 -0.03 0.07 -0.03 0.08 0.30 -0.05 -0.04 23 1 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.06 -0.07 -0.10 24 1 0.00 0.02 0.05 0.00 -0.05 -0.12 0.06 -0.09 -0.12 25 1 -0.02 0.05 0.09 0.05 -0.12 -0.20 0.07 -0.09 -0.14 26 1 0.06 0.01 -0.02 -0.11 -0.01 0.02 -0.04 0.08 0.04 27 1 0.00 -0.11 -0.01 0.00 0.27 0.03 0.02 0.21 0.06 28 1 0.08 0.03 -0.01 -0.18 -0.06 0.01 -0.12 -0.08 0.05 29 1 0.00 0.01 -0.02 0.00 -0.02 0.03 -0.13 0.07 -0.15 30 1 0.00 0.01 -0.02 0.01 -0.02 0.04 -0.03 0.01 -0.05 31 1 0.03 0.00 0.01 -0.06 0.00 -0.01 0.01 -0.02 -0.05 32 1 -0.01 -0.02 0.01 0.02 0.03 -0.03 -0.01 -0.12 0.15 33 1 -0.01 -0.02 0.02 0.02 0.03 -0.03 0.03 -0.02 0.01 34 1 -0.01 -0.01 0.01 0.02 0.03 -0.03 0.00 -0.06 0.07 35 8 0.04 0.03 -0.06 -0.10 -0.07 0.10 0.03 -0.02 0.01 36 6 -0.03 0.03 -0.02 -0.04 0.01 0.01 0.02 0.02 0.00 37 1 -0.36 0.22 -0.35 -0.17 0.18 -0.14 -0.03 -0.06 -0.03 38 6 -0.11 -0.06 0.24 -0.04 0.04 0.17 -0.01 -0.03 -0.02 39 6 0.03 0.07 0.02 -0.08 -0.18 -0.05 -0.06 0.02 0.03 40 8 -0.02 0.02 0.11 0.08 -0.02 -0.23 -0.01 0.02 0.13 41 1 -0.13 -0.04 0.23 -0.05 0.09 0.16 0.01 0.01 0.00 42 6 0.10 -0.06 0.09 0.05 -0.11 0.04 0.00 0.02 0.00 43 6 -0.01 0.00 -0.03 -0.02 -0.03 -0.01 0.01 0.01 0.00 44 6 0.16 -0.01 -0.06 0.09 -0.03 -0.04 0.00 0.01 0.01 45 6 -0.09 0.03 -0.02 -0.05 0.05 0.01 0.00 -0.01 -0.01 46 1 0.02 0.10 -0.21 0.01 0.12 -0.09 0.00 -0.02 -0.01 47 6 0.07 0.01 -0.04 0.05 0.04 -0.01 0.00 -0.01 0.00 48 1 0.10 0.03 -0.10 0.06 0.08 -0.04 0.00 -0.02 0.00 49 6 -0.08 0.04 -0.13 -0.06 -0.03 -0.10 0.01 0.02 0.01 50 1 -0.04 0.06 0.02 0.00 0.18 0.07 -0.01 -0.06 -0.03 51 1 0.05 -0.02 0.14 0.06 0.14 0.13 -0.01 -0.06 -0.02 52 1 -0.11 0.05 -0.12 -0.07 -0.03 -0.09 0.00 0.01 0.01 53 1 0.42 -0.06 -0.19 0.14 -0.17 -0.09 0.07 0.14 0.01 43 44 45 A A A Frequencies -- 632.7685 634.8869 652.2799 Red. masses -- 5.2691 6.3856 4.4074 Frc consts -- 1.2430 1.5165 1.1048 IR Inten -- 21.8344 0.6874 13.7846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 2 8 -0.09 0.04 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 3 6 0.03 -0.07 -0.09 0.00 -0.01 -0.01 0.05 0.02 -0.02 4 8 0.04 0.12 0.18 0.01 0.02 0.03 -0.01 0.04 -0.02 5 6 0.08 0.00 0.14 0.01 0.00 0.02 0.20 -0.07 0.03 6 8 0.01 0.03 -0.08 0.00 0.00 -0.01 0.10 -0.07 -0.12 7 6 0.03 -0.02 0.26 0.00 0.00 0.03 0.10 0.08 0.06 8 8 -0.05 -0.07 -0.09 -0.01 -0.01 -0.01 0.03 0.07 0.07 9 6 -0.13 0.02 0.11 -0.02 0.00 0.02 0.02 0.03 -0.03 10 8 -0.02 -0.17 -0.04 0.00 -0.02 -0.01 -0.06 0.04 0.03 11 6 0.05 -0.07 -0.10 0.01 -0.01 -0.01 -0.01 0.02 0.02 12 6 0.01 0.05 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 13 6 0.03 0.00 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.00 14 6 0.04 -0.06 -0.05 0.01 -0.01 -0.01 -0.12 -0.05 0.02 15 6 0.06 -0.03 0.03 0.01 0.00 0.01 -0.18 0.07 -0.13 16 6 0.01 0.02 -0.05 0.00 0.01 -0.01 -0.07 -0.16 0.19 17 1 -0.23 0.11 -0.09 -0.03 0.02 -0.01 -0.06 0.05 -0.02 18 1 0.00 -0.01 0.13 0.00 0.00 0.02 -0.02 -0.02 0.06 19 1 0.10 -0.05 -0.01 0.01 -0.01 0.00 0.19 -0.05 0.09 20 1 0.09 0.15 0.34 0.01 0.02 0.04 0.06 0.20 0.16 21 1 -0.22 0.18 -0.13 -0.03 0.03 -0.02 -0.05 -0.01 0.05 22 1 -0.16 0.18 0.26 -0.02 0.03 0.04 0.06 -0.06 -0.08 23 1 0.09 -0.11 -0.13 0.01 -0.02 -0.02 0.00 0.03 0.02 24 1 0.08 -0.09 -0.08 0.01 -0.01 -0.01 0.03 0.00 0.00 25 1 0.05 -0.05 -0.06 0.01 -0.01 -0.01 -0.01 0.06 0.05 26 1 -0.01 0.10 0.03 0.00 0.02 0.00 -0.03 -0.06 0.00 27 1 0.02 0.15 0.04 0.00 0.03 0.01 -0.02 -0.06 -0.01 28 1 -0.09 -0.06 0.04 -0.02 0.00 0.01 -0.01 -0.04 0.00 29 1 0.11 -0.05 0.12 0.02 -0.01 0.02 -0.21 0.14 -0.23 30 1 0.01 0.01 0.02 0.01 0.00 0.01 -0.22 0.15 -0.25 31 1 0.03 0.02 0.06 0.00 0.00 0.01 0.00 0.06 -0.07 32 1 0.00 0.10 -0.12 0.00 0.02 -0.02 -0.04 -0.22 0.28 33 1 -0.04 0.01 0.02 -0.01 0.00 0.00 0.01 -0.08 0.10 34 1 -0.02 0.03 -0.02 0.00 0.01 -0.01 -0.04 -0.22 0.29 35 8 0.01 0.09 -0.09 0.00 0.01 -0.01 -0.04 0.04 -0.04 36 6 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 -0.01 -0.01 37 1 -0.04 -0.07 -0.02 0.05 -0.08 0.02 0.01 0.02 0.00 38 6 -0.01 -0.02 -0.01 0.03 0.00 -0.03 0.00 0.01 0.00 39 6 0.10 0.08 -0.02 0.01 0.01 0.00 0.13 0.00 0.00 40 8 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.04 41 1 -0.01 -0.03 -0.01 0.04 0.03 -0.03 -0.01 -0.02 -0.01 42 6 -0.02 0.01 0.00 0.12 0.01 -0.06 0.00 0.00 0.00 43 6 -0.03 0.01 -0.01 0.27 -0.08 0.13 0.00 -0.01 0.00 44 6 -0.01 0.00 0.04 0.09 0.08 -0.28 0.00 0.00 0.00 45 6 0.02 0.00 -0.04 -0.12 -0.08 0.32 0.00 0.00 0.01 46 1 -0.04 -0.01 0.01 0.29 -0.06 -0.03 0.00 0.00 0.00 47 6 0.04 -0.02 0.02 -0.32 0.08 -0.13 0.00 0.01 0.00 48 1 -0.02 -0.01 0.03 0.21 0.04 -0.19 0.00 0.01 0.00 49 6 0.02 0.01 0.00 -0.12 0.01 0.07 0.00 -0.01 0.00 50 1 0.03 -0.02 -0.04 -0.25 -0.04 0.22 0.00 0.02 0.01 51 1 0.03 -0.03 -0.01 -0.35 0.03 0.01 0.00 0.02 0.01 52 1 -0.03 0.01 0.02 0.27 0.00 -0.10 0.00 0.00 0.00 53 1 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.03 -0.07 -0.01 46 47 48 A A A Frequencies -- 672.8364 700.6064 736.9651 Red. masses -- 4.5238 2.0067 2.0798 Frc consts -- 1.2066 0.5803 0.6655 IR Inten -- 3.2443 46.5826 25.3300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.16 0.13 0.00 0.00 0.00 -0.02 0.02 -0.05 2 8 -0.18 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.09 0.13 0.00 0.00 0.00 0.02 -0.01 -0.04 4 8 0.03 -0.11 0.05 0.00 -0.01 0.01 0.00 0.05 -0.02 5 6 0.01 0.03 -0.09 0.00 0.01 0.01 0.00 0.03 -0.09 6 8 0.05 -0.04 -0.02 0.00 0.00 0.00 0.05 -0.05 -0.04 7 6 -0.06 0.04 -0.07 0.01 -0.01 0.00 -0.07 0.05 -0.05 8 8 0.01 0.01 0.03 0.00 -0.01 0.00 0.01 0.04 0.03 9 6 -0.04 0.04 0.05 0.01 -0.01 -0.02 -0.06 0.03 0.12 10 8 0.06 0.09 0.01 0.00 0.00 -0.01 0.06 -0.05 0.01 11 6 0.04 -0.10 -0.13 0.00 0.00 0.00 0.00 0.01 0.02 12 6 0.11 0.27 -0.03 0.00 0.01 0.00 -0.01 -0.04 0.00 13 6 0.01 0.07 -0.10 0.00 0.00 0.00 0.02 -0.01 0.01 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 0.02 -0.14 0.15 0.01 0.00 0.01 -0.08 0.04 -0.06 18 1 -0.01 -0.15 0.13 0.00 0.00 0.00 -0.02 0.02 -0.01 19 1 -0.01 0.04 -0.06 -0.01 0.01 0.00 0.00 0.04 -0.03 20 1 -0.08 -0.04 -0.11 0.00 0.00 0.01 -0.04 -0.05 -0.13 21 1 -0.05 -0.04 0.20 0.01 -0.01 -0.02 -0.06 0.08 0.04 22 1 -0.06 -0.06 -0.07 0.00 0.00 -0.01 -0.05 0.07 0.17 23 1 0.06 -0.28 -0.21 0.00 -0.01 -0.01 -0.02 0.04 0.04 24 1 -0.06 -0.04 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 25 1 0.04 -0.23 -0.13 0.00 0.00 0.00 0.00 0.02 0.00 26 1 0.17 0.37 -0.01 0.01 0.01 0.00 -0.05 -0.07 0.00 27 1 0.11 0.26 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 0.11 0.24 0.00 0.01 0.01 0.00 -0.04 -0.04 0.00 29 1 -0.03 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 30 1 -0.04 0.02 -0.04 0.00 0.00 0.00 -0.02 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 -0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 34 1 -0.01 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 0.03 35 8 0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 36 6 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 0.03 37 1 -0.02 -0.04 -0.01 0.07 0.12 0.03 -0.16 -0.25 -0.08 38 6 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.04 -0.07 -0.01 39 6 0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.07 -0.02 40 8 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 0.04 41 1 0.00 0.01 0.00 -0.02 -0.08 -0.01 0.10 0.25 0.06 42 6 0.00 0.00 0.00 0.02 0.10 0.03 0.00 -0.02 -0.01 43 6 0.00 0.01 0.00 -0.01 -0.08 -0.02 0.02 0.05 0.01 44 6 0.00 0.00 0.00 -0.02 -0.10 -0.03 0.01 0.04 0.01 45 6 0.00 0.00 0.00 0.02 0.14 0.05 0.00 0.01 0.00 46 1 0.00 -0.01 0.00 -0.07 -0.49 -0.17 -0.02 -0.21 -0.07 47 6 0.00 0.00 0.00 0.02 0.15 0.04 0.00 0.01 0.01 48 1 0.00 -0.01 0.00 -0.08 -0.46 -0.15 -0.02 -0.21 -0.07 49 6 0.00 0.00 0.00 -0.01 -0.09 -0.03 0.01 0.05 0.02 50 1 0.00 -0.02 -0.01 -0.01 -0.09 -0.02 -0.05 -0.33 -0.11 51 1 0.00 -0.02 0.00 -0.01 -0.05 -0.02 -0.05 -0.34 -0.09 52 1 0.00 -0.01 0.00 -0.07 -0.54 -0.16 -0.05 -0.29 -0.08 53 1 0.02 0.05 0.01 -0.08 -0.15 -0.03 0.19 0.39 0.06 49 50 51 A A A Frequencies -- 756.3498 800.8894 807.1546 Red. masses -- 2.2463 3.8905 4.4889 Frc consts -- 0.7571 1.4703 1.7231 IR Inten -- 128.2377 7.3035 20.8877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.02 -0.03 0.02 0.08 -0.14 0.08 2 8 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.13 -0.03 -0.01 3 6 -0.01 0.01 0.02 0.04 -0.01 -0.02 0.19 -0.05 -0.07 4 8 0.00 -0.03 0.00 0.02 0.03 -0.02 0.11 0.17 -0.08 5 6 0.00 -0.07 0.10 -0.01 -0.04 0.02 -0.03 -0.09 0.04 6 8 -0.06 0.06 0.04 -0.03 0.01 0.01 -0.12 0.03 0.02 7 6 0.07 -0.04 0.05 -0.01 0.00 -0.02 -0.07 0.02 -0.12 8 8 0.00 -0.04 -0.03 0.00 0.00 0.01 0.01 0.02 0.03 9 6 0.07 -0.02 -0.09 0.02 0.00 -0.01 0.03 -0.01 -0.02 10 8 -0.07 0.07 0.01 -0.01 0.01 0.02 -0.02 0.01 0.07 11 6 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.03 0.04 0.03 12 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.03 -0.06 -0.01 13 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.06 0.03 -0.06 14 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 15 6 0.01 0.00 0.01 0.01 0.00 0.01 0.04 -0.02 0.03 16 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.04 17 1 0.07 -0.03 0.06 -0.03 0.03 0.01 -0.15 0.16 0.00 18 1 0.03 -0.03 0.03 0.04 -0.04 0.10 0.19 -0.19 0.44 19 1 0.03 -0.08 0.07 0.00 -0.03 0.07 -0.05 -0.06 0.16 20 1 0.03 0.07 0.14 -0.02 0.01 -0.01 -0.10 -0.01 -0.12 21 1 0.05 -0.09 0.03 0.03 -0.02 0.03 0.13 -0.06 0.04 22 1 0.07 -0.09 -0.18 0.04 -0.03 -0.02 0.12 -0.06 0.00 23 1 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.02 24 1 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.02 0.07 25 1 0.00 0.00 0.01 -0.01 0.02 0.03 -0.04 0.10 0.13 26 1 0.04 0.05 0.00 -0.01 0.00 0.00 -0.07 -0.05 0.01 27 1 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 28 1 0.03 0.02 0.00 -0.02 -0.03 0.00 -0.10 -0.11 0.00 29 1 0.00 0.00 0.00 0.01 0.00 0.01 0.07 0.00 0.05 30 1 0.02 -0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.02 31 1 0.01 -0.01 0.01 0.02 0.00 0.01 0.07 -0.01 0.06 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.06 -0.04 33 1 0.01 0.00 -0.02 0.01 0.01 -0.02 0.03 0.07 -0.06 34 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.02 -0.02 35 8 -0.01 0.03 -0.04 -0.01 0.02 -0.01 -0.05 0.04 -0.02 36 6 -0.01 0.02 0.02 0.07 -0.04 0.09 -0.02 0.02 -0.02 37 1 -0.14 -0.26 -0.06 -0.23 0.06 -0.21 0.02 -0.13 0.03 38 6 -0.03 -0.05 -0.01 -0.02 -0.06 0.19 -0.01 -0.02 -0.07 39 6 0.01 0.01 -0.03 0.03 -0.03 -0.02 0.15 -0.08 -0.01 40 8 0.01 -0.01 -0.07 0.00 0.00 0.01 -0.01 0.01 0.05 41 1 0.10 0.26 0.05 -0.01 -0.03 0.20 0.02 0.01 -0.05 42 6 -0.01 -0.08 -0.03 -0.01 0.05 -0.03 0.02 0.08 0.04 43 6 0.01 0.07 0.03 0.13 0.01 -0.14 -0.04 -0.04 0.03 44 6 0.03 0.06 0.02 -0.16 0.02 -0.01 0.04 -0.03 -0.01 45 6 -0.01 0.00 0.00 0.14 0.04 -0.18 -0.04 -0.01 0.05 46 1 -0.03 -0.17 -0.05 0.13 0.01 -0.07 -0.03 0.03 0.03 47 6 0.01 0.00 0.01 -0.21 0.04 -0.01 0.06 -0.01 0.01 48 1 -0.01 -0.17 -0.06 -0.08 0.00 0.05 0.02 -0.01 -0.02 49 6 0.01 0.08 0.02 0.05 -0.06 0.14 -0.02 -0.03 -0.05 50 1 -0.06 -0.40 -0.11 -0.07 0.17 -0.32 0.05 0.15 0.15 51 1 -0.05 -0.41 -0.10 -0.17 0.15 -0.24 0.08 0.13 0.12 52 1 -0.06 -0.31 -0.10 0.05 -0.02 0.15 0.01 0.17 0.01 53 1 0.10 0.26 0.04 0.48 -0.17 -0.07 -0.06 0.24 0.05 52 53 54 A A A Frequencies -- 816.1138 829.1519 829.4638 Red. masses -- 5.9761 1.9092 7.1102 Frc consts -- 2.3452 0.7734 2.8822 IR Inten -- 18.9277 10.9510 4.5889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.00 -0.11 0.10 -0.20 2 8 -0.03 0.00 -0.02 -0.04 0.00 -0.02 -0.17 0.10 -0.25 3 6 0.03 -0.03 -0.02 0.04 -0.01 -0.01 0.00 -0.06 0.00 4 8 0.03 0.03 -0.01 0.05 0.03 -0.01 0.30 -0.24 0.21 5 6 0.03 0.16 -0.03 0.00 0.02 -0.01 -0.02 -0.02 -0.01 6 8 0.07 0.31 0.23 -0.01 0.00 0.01 -0.01 -0.03 -0.02 7 6 -0.05 0.00 -0.04 -0.02 0.00 -0.03 0.03 -0.01 0.01 8 8 0.07 -0.23 -0.16 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.02 0.04 -0.01 -0.01 0.00 0.04 0.02 0.05 10 8 0.01 -0.01 0.02 0.01 -0.02 0.00 -0.01 0.10 0.01 11 6 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.06 0.14 0.17 12 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.03 -0.10 -0.01 13 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.06 -0.02 -0.02 14 6 0.03 -0.11 -0.08 0.00 -0.01 -0.01 -0.01 0.03 0.02 15 6 -0.13 0.03 -0.13 0.00 0.00 0.00 0.01 0.00 0.01 16 6 -0.04 -0.12 0.09 0.00 0.00 0.00 0.00 0.02 0.00 17 1 -0.07 0.07 -0.05 -0.03 0.05 -0.01 -0.06 0.30 -0.22 18 1 0.02 -0.01 0.07 0.04 -0.04 0.10 -0.05 0.08 -0.01 19 1 0.28 0.06 -0.19 -0.03 0.03 -0.01 -0.04 -0.01 -0.01 20 1 -0.12 -0.11 -0.08 -0.03 -0.03 -0.05 0.06 -0.03 -0.02 21 1 -0.07 -0.02 0.13 0.03 0.00 -0.03 0.01 -0.06 0.19 22 1 0.05 -0.08 -0.03 0.00 0.01 0.03 0.02 -0.08 -0.09 23 1 -0.02 0.02 0.02 0.00 0.00 0.00 -0.13 0.11 0.19 24 1 -0.01 0.02 0.02 -0.01 0.02 0.03 -0.18 0.20 0.28 25 1 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.07 0.02 0.10 26 1 -0.04 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.05 0.02 27 1 0.00 0.02 0.00 -0.01 0.01 0.01 -0.03 -0.12 0.03 28 1 -0.04 -0.04 0.00 -0.03 -0.04 0.00 -0.06 -0.20 0.05 29 1 0.00 -0.01 0.07 0.02 0.00 0.02 -0.03 0.01 -0.04 30 1 -0.28 0.12 -0.12 -0.01 0.01 -0.01 0.05 -0.03 0.02 31 1 -0.30 0.14 -0.13 0.00 0.01 0.01 0.03 -0.02 0.00 32 1 0.00 0.04 0.00 0.01 0.02 -0.01 -0.01 -0.04 0.03 33 1 -0.08 -0.07 0.19 0.00 0.01 0.00 0.01 -0.01 -0.02 34 1 -0.12 -0.16 0.28 -0.01 -0.01 0.02 0.02 0.03 -0.06 35 8 -0.01 -0.04 0.05 -0.01 -0.03 0.01 0.00 -0.01 0.01 36 6 0.01 0.00 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.01 37 1 -0.02 -0.04 -0.01 0.17 0.43 0.06 -0.03 -0.08 -0.01 38 6 -0.01 -0.01 0.00 0.05 0.12 0.04 -0.01 -0.02 -0.01 39 6 0.02 -0.04 0.00 0.03 0.02 0.04 -0.02 0.01 0.00 40 8 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 41 1 0.02 0.03 0.01 -0.14 -0.23 -0.07 0.03 0.04 0.01 42 6 0.00 0.02 0.01 -0.03 -0.17 -0.06 0.00 0.03 0.01 43 6 0.00 -0.01 0.00 0.01 0.06 0.02 0.00 -0.01 0.00 44 6 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.01 0.03 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 0.01 0.11 0.04 -0.01 -0.03 -0.01 49 6 0.00 -0.01 0.00 0.02 0.07 0.03 0.00 -0.01 -0.01 50 1 0.01 0.06 0.02 -0.04 -0.33 -0.10 0.01 0.06 0.02 51 1 0.01 0.05 0.01 -0.05 -0.23 -0.09 0.01 0.01 0.01 52 1 0.01 0.05 0.02 -0.03 -0.30 -0.09 0.00 0.04 0.01 53 1 0.04 0.08 0.02 -0.16 -0.51 -0.10 0.02 0.09 0.02 55 56 57 A A A Frequencies -- 863.1960 875.1068 881.0641 Red. masses -- 1.2712 2.7636 2.6949 Frc consts -- 0.5581 1.2470 1.2326 IR Inten -- 2.2167 87.1168 62.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.03 -0.10 -0.04 0.05 -0.01 2 8 0.01 0.00 0.01 0.13 -0.01 0.15 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.04 -0.08 0.00 0.05 0.04 4 8 0.01 0.00 0.00 0.06 -0.07 0.04 -0.01 -0.07 0.03 5 6 0.00 0.00 0.00 -0.01 -0.06 0.00 0.06 -0.10 0.04 6 8 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.09 0.06 7 6 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.08 -0.02 -0.06 8 8 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.03 0.16 0.07 9 6 0.00 0.00 0.00 0.03 0.03 0.06 -0.03 -0.07 -0.03 10 8 0.00 0.00 0.00 0.00 0.05 0.02 0.04 0.00 0.01 11 6 0.00 0.00 0.00 -0.02 -0.02 -0.07 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 0.04 -0.04 0.00 0.01 0.00 13 6 -0.01 0.00 -0.01 -0.13 0.05 -0.06 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.12 -0.10 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.06 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.05 17 1 -0.02 -0.01 0.00 -0.46 -0.02 -0.19 0.06 -0.10 0.03 18 1 -0.01 0.00 -0.01 -0.10 0.03 -0.06 -0.13 0.07 -0.21 19 1 0.00 0.00 0.00 0.01 -0.05 0.04 0.20 -0.14 0.02 20 1 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.06 0.06 -0.02 21 1 0.01 0.00 -0.01 0.01 -0.03 0.16 0.26 -0.02 -0.22 22 1 0.00 0.01 0.01 0.06 -0.07 -0.02 -0.10 0.16 0.15 23 1 0.01 -0.01 -0.01 0.13 -0.14 -0.17 0.00 -0.01 0.00 24 1 0.01 0.00 0.00 0.10 -0.08 -0.05 -0.01 0.00 0.00 25 1 0.00 0.01 0.01 -0.02 0.08 0.14 0.00 -0.01 0.00 26 1 0.01 0.02 0.00 0.26 0.35 0.01 0.04 0.03 -0.01 27 1 0.00 -0.02 0.01 -0.08 -0.41 0.09 -0.01 -0.05 0.00 28 1 0.00 -0.01 0.00 0.19 -0.01 0.09 0.05 0.04 0.00 29 1 0.01 0.00 0.01 -0.03 0.01 -0.03 0.27 -0.06 0.23 30 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.18 0.10 -0.06 31 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.08 0.08 32 1 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.12 0.28 -0.19 33 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.18 0.02 34 1 0.00 0.00 0.01 0.01 0.03 -0.05 -0.12 -0.18 0.37 35 8 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.05 -0.04 36 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 37 1 0.02 0.05 0.01 0.04 0.08 0.01 0.00 0.01 0.00 38 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.03 -0.04 -0.02 0.04 -0.02 -0.02 40 8 0.00 0.00 0.00 -0.01 0.01 0.05 0.00 0.00 0.02 41 1 0.00 -0.02 -0.01 -0.02 -0.05 -0.02 0.00 -0.01 -0.01 42 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 -0.01 -0.09 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.01 0.07 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 -0.01 -0.05 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 46 1 0.08 0.53 0.18 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 47 6 0.01 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 -0.08 -0.45 -0.15 0.01 0.06 0.02 0.01 0.02 0.01 49 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 50 1 0.05 0.37 0.11 -0.01 -0.06 -0.01 0.00 -0.02 0.00 51 1 -0.08 -0.48 -0.14 0.01 0.02 0.01 0.00 0.02 0.01 52 1 -0.01 -0.08 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 53 1 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 884.9689 899.3364 919.7053 Red. masses -- 3.8801 2.7253 3.6607 Frc consts -- 1.7904 1.2987 1.8243 IR Inten -- 26.5628 99.4422 54.8578 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.06 -0.03 0.03 0.12 0.04 -0.04 0.04 2 8 0.03 0.00 0.06 -0.01 -0.02 0.01 -0.01 0.01 -0.02 3 6 -0.02 -0.02 -0.02 -0.02 0.10 0.09 -0.04 0.00 -0.02 4 8 0.16 0.05 -0.04 0.15 0.03 -0.02 0.00 0.01 0.00 5 6 0.01 0.19 -0.05 0.00 -0.07 0.03 -0.06 -0.19 -0.04 6 8 0.04 -0.03 0.00 0.03 0.00 -0.02 -0.05 0.02 0.04 7 6 0.09 -0.11 0.10 -0.05 0.06 -0.01 0.06 -0.13 0.02 8 8 -0.05 0.11 0.02 0.03 -0.05 -0.02 0.18 0.11 -0.08 9 6 -0.03 -0.09 0.00 -0.05 0.01 -0.08 -0.11 -0.03 0.12 10 8 -0.07 0.05 -0.04 0.06 -0.14 0.01 -0.04 0.04 -0.06 11 6 -0.04 0.04 0.00 -0.05 0.05 0.03 0.00 0.01 0.01 12 6 -0.04 -0.01 -0.05 -0.02 -0.01 -0.05 0.01 0.00 0.00 13 6 -0.09 0.03 -0.09 -0.05 0.01 -0.09 0.01 -0.01 0.00 14 6 0.01 -0.05 -0.05 0.02 0.03 0.02 0.08 0.06 0.06 15 6 0.01 -0.02 -0.01 -0.02 0.03 -0.01 -0.09 0.05 -0.04 16 6 0.00 -0.04 -0.01 0.00 0.01 0.02 0.05 -0.03 0.06 17 1 -0.07 -0.04 0.04 0.28 -0.39 0.23 0.08 0.03 0.04 18 1 0.08 -0.08 0.13 -0.19 0.08 -0.39 0.11 -0.04 0.12 19 1 -0.09 0.18 -0.17 0.08 -0.08 0.07 0.04 -0.25 -0.16 20 1 0.23 -0.18 -0.01 -0.16 0.18 0.12 0.30 -0.09 -0.09 21 1 0.20 0.01 -0.25 -0.18 0.07 -0.12 -0.01 0.07 -0.09 22 1 -0.18 0.20 0.17 0.04 -0.02 -0.03 -0.27 0.20 0.22 23 1 0.07 -0.08 -0.08 0.04 -0.05 -0.04 -0.01 0.02 0.02 24 1 0.03 0.01 0.07 0.00 0.04 0.11 -0.01 0.01 0.00 25 1 -0.05 0.11 0.18 -0.05 0.12 0.18 0.00 0.01 0.00 26 1 0.12 0.24 0.03 0.08 0.21 0.03 -0.02 0.00 0.01 27 1 -0.05 -0.18 0.08 -0.03 -0.08 0.08 0.01 0.06 0.00 28 1 0.00 -0.18 0.08 -0.05 -0.20 0.08 -0.03 -0.03 0.00 29 1 0.09 -0.02 0.08 -0.07 0.00 -0.05 -0.16 0.08 -0.14 30 1 -0.07 0.04 -0.03 0.04 -0.03 0.02 -0.05 0.03 -0.07 31 1 0.02 0.02 0.03 -0.07 0.00 -0.06 -0.05 0.01 -0.06 32 1 0.04 0.12 -0.09 -0.04 -0.07 0.05 -0.05 0.11 -0.18 33 1 -0.01 0.05 0.05 -0.02 -0.08 0.02 -0.21 -0.24 0.35 34 1 -0.07 -0.08 0.16 0.03 0.05 -0.10 -0.11 0.11 -0.07 35 8 -0.02 -0.11 0.10 0.01 0.02 -0.01 0.02 0.05 -0.04 36 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 -0.04 -0.11 -0.01 0.00 -0.01 0.00 0.02 0.04 0.01 38 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 39 6 -0.07 0.06 0.05 -0.08 0.01 -0.02 -0.09 -0.02 -0.05 40 8 0.00 -0.01 -0.09 0.01 -0.01 0.00 0.01 0.01 0.06 41 1 0.06 0.14 0.05 0.01 0.02 0.01 -0.04 -0.08 -0.03 42 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.04 0.02 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.01 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 51 1 0.01 0.06 0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 52 1 0.00 0.05 0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 53 1 0.04 0.09 0.03 0.00 0.01 0.00 -0.01 -0.03 -0.01 61 62 63 A A A Frequencies -- 937.9964 940.1213 951.7623 Red. masses -- 1.5598 1.5255 1.3923 Frc consts -- 0.8086 0.7944 0.7431 IR Inten -- 8.5821 14.8259 2.5392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 2 8 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 8 0.02 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.03 -0.02 -0.03 -0.02 0.00 -0.01 0.01 6 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.03 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 8 8 0.00 -0.01 0.00 0.02 0.01 -0.02 0.01 0.00 -0.01 9 6 -0.01 -0.03 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.00 10 8 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.04 0.00 -0.06 0.05 0.01 -0.07 -0.01 0.00 0.01 12 6 -0.05 -0.02 0.06 -0.06 -0.03 0.07 0.01 0.01 -0.01 13 6 -0.02 0.05 0.03 -0.02 0.06 0.04 0.00 -0.01 0.00 14 6 0.03 -0.04 0.05 -0.01 0.04 -0.04 0.00 0.01 0.00 15 6 -0.09 -0.01 0.00 0.07 0.02 -0.01 0.01 0.01 0.00 16 6 0.08 0.03 -0.02 -0.07 -0.03 0.03 -0.01 0.00 0.01 17 1 0.03 -0.02 0.01 0.05 -0.01 0.02 -0.01 0.01 -0.01 18 1 -0.03 0.03 -0.06 0.03 0.01 0.00 0.00 0.00 0.00 19 1 -0.04 0.06 0.07 0.01 -0.04 -0.05 -0.02 0.00 0.01 20 1 -0.06 0.01 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 21 1 0.08 -0.01 -0.08 -0.06 0.02 0.00 0.02 0.00 -0.02 22 1 -0.01 0.04 0.03 -0.02 0.01 0.01 -0.01 0.02 0.02 23 1 0.01 -0.20 -0.14 0.01 -0.26 -0.17 0.00 0.04 0.02 24 1 -0.09 0.08 0.16 -0.12 0.10 0.22 0.02 -0.02 -0.04 25 1 0.03 -0.19 -0.09 0.03 -0.24 -0.10 -0.01 0.04 0.02 26 1 -0.01 -0.24 -0.07 -0.02 -0.29 -0.08 0.01 0.04 0.01 27 1 -0.07 -0.25 -0.10 -0.08 -0.30 -0.12 0.01 0.04 0.01 28 1 0.16 0.27 -0.07 0.18 0.30 -0.09 -0.01 -0.03 0.01 29 1 -0.11 0.16 -0.20 0.07 -0.14 0.16 0.00 -0.02 0.01 30 1 -0.13 0.13 -0.24 0.12 -0.12 0.22 0.02 -0.02 0.03 31 1 0.24 -0.05 0.12 -0.24 0.04 -0.13 -0.04 0.01 -0.03 32 1 -0.04 0.15 -0.26 0.02 -0.14 0.22 0.00 -0.02 0.02 33 1 -0.14 -0.18 0.21 0.10 0.11 -0.15 0.00 0.00 0.00 34 1 -0.05 0.19 -0.22 0.04 -0.14 0.16 0.00 -0.01 0.01 35 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 0.00 0.00 0.00 0.02 0.03 0.01 0.04 0.11 0.02 38 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 39 6 0.04 0.02 0.02 -0.04 0.00 -0.01 0.01 0.01 0.01 40 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 41 1 0.03 0.06 0.02 0.01 0.02 0.01 0.03 0.09 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.02 43 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.10 0.03 44 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.09 0.03 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 46 1 0.00 -0.05 -0.02 0.00 -0.02 -0.01 -0.07 -0.50 -0.18 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 -0.01 -0.05 -0.02 0.00 -0.02 -0.01 -0.09 -0.53 -0.17 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.02 50 1 0.00 0.03 0.00 0.00 0.02 0.00 0.03 0.23 0.07 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.06 0.01 52 1 0.01 0.05 0.01 0.00 0.02 0.01 0.07 0.46 0.14 53 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.03 -0.11 -0.03 64 65 66 A A A Frequencies -- 959.8221 993.2942 996.4860 Red. masses -- 2.5495 2.8517 1.9325 Frc consts -- 1.3839 1.6577 1.1306 IR Inten -- 45.8631 134.5468 13.3707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.02 0.07 0.00 -0.06 -0.05 0.01 2 8 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 0.02 0.04 3 6 0.03 0.01 0.01 0.07 0.05 0.05 0.00 -0.01 0.03 4 8 -0.03 -0.03 0.01 0.00 -0.01 0.00 -0.09 0.00 0.01 5 6 0.02 0.06 0.11 0.05 -0.05 -0.12 0.02 -0.03 -0.01 6 8 -0.06 -0.04 -0.04 -0.08 0.02 0.06 -0.02 0.01 0.01 7 6 -0.08 -0.03 -0.08 0.05 -0.04 0.00 -0.01 0.00 -0.02 8 8 0.08 -0.01 -0.05 0.10 0.01 -0.05 0.02 0.00 -0.01 9 6 -0.09 -0.10 -0.02 -0.05 0.04 0.02 -0.01 0.01 0.01 10 8 0.04 0.02 0.02 -0.01 -0.05 -0.04 0.01 0.00 -0.01 11 6 -0.01 -0.02 0.01 -0.02 -0.03 0.00 0.05 0.11 0.00 12 6 0.01 0.02 -0.01 0.01 0.03 0.02 0.00 -0.08 -0.05 13 6 0.00 -0.02 0.01 -0.02 -0.01 0.02 0.10 0.05 -0.08 14 6 0.07 0.09 0.01 -0.10 0.03 0.04 -0.02 0.01 0.01 15 6 0.03 0.07 -0.04 -0.01 -0.05 0.07 0.00 -0.01 0.01 16 6 -0.02 -0.02 0.07 -0.05 0.04 -0.04 -0.01 0.01 -0.01 17 1 -0.03 0.02 -0.03 0.06 -0.09 0.03 -0.12 -0.05 -0.01 18 1 -0.06 0.02 -0.04 -0.14 0.08 -0.19 -0.07 -0.06 0.04 19 1 -0.17 0.14 0.28 -0.09 -0.08 -0.36 -0.02 -0.04 -0.07 20 1 -0.10 0.00 -0.06 0.16 -0.09 -0.10 0.00 0.00 -0.02 21 1 0.33 -0.04 -0.27 -0.26 0.09 0.01 -0.02 0.00 0.03 22 1 -0.15 0.20 0.24 -0.08 0.00 -0.05 -0.01 0.00 -0.01 23 1 -0.01 0.08 0.06 0.04 0.05 0.01 -0.07 -0.21 -0.09 24 1 0.04 -0.05 -0.10 0.09 -0.09 -0.12 -0.26 0.28 0.45 25 1 0.00 0.05 0.00 -0.02 0.11 0.07 0.03 -0.28 -0.11 26 1 0.02 0.04 0.00 0.00 -0.03 -0.01 -0.01 0.08 0.04 27 1 0.01 0.03 0.01 0.01 0.02 -0.02 0.00 0.01 0.08 28 1 0.01 0.01 0.00 0.04 0.11 -0.03 -0.17 -0.37 0.09 29 1 -0.04 -0.11 0.06 0.01 0.10 -0.07 0.00 0.02 -0.02 30 1 0.13 -0.13 0.22 -0.03 0.06 -0.11 0.00 0.01 -0.02 31 1 -0.35 0.06 -0.21 0.32 -0.08 0.19 0.05 -0.01 0.03 32 1 -0.05 -0.14 0.14 0.04 -0.07 0.15 0.01 -0.01 0.02 33 1 -0.04 -0.11 0.06 0.15 0.21 -0.26 0.03 0.04 -0.04 34 1 0.02 0.00 -0.03 0.06 -0.06 0.06 0.01 -0.02 0.02 35 8 -0.03 -0.03 0.01 -0.04 -0.06 0.04 -0.01 -0.02 0.00 36 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.03 0.02 37 1 -0.05 -0.13 -0.02 0.05 0.08 0.03 -0.16 -0.29 -0.08 38 6 -0.01 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.01 39 6 0.12 0.07 0.08 0.15 0.08 0.09 0.04 0.05 0.05 40 8 -0.01 -0.01 -0.07 0.00 -0.01 -0.05 0.01 0.00 -0.02 41 1 0.04 0.06 0.03 0.10 0.18 0.07 -0.09 -0.14 -0.06 42 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 43 6 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 44 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 46 1 0.02 0.09 0.03 0.02 0.05 0.00 -0.01 -0.02 0.01 47 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.01 0.09 0.03 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 49 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 50 1 -0.01 -0.05 -0.02 -0.01 -0.06 -0.03 0.00 -0.02 0.00 51 1 0.00 0.00 0.00 0.00 0.05 0.02 0.00 0.00 0.00 52 1 -0.02 -0.08 -0.03 -0.01 -0.01 0.00 0.01 0.03 0.01 53 1 -0.01 -0.02 0.01 0.00 0.06 0.02 0.00 -0.16 -0.02 67 68 69 A A A Frequencies -- 1004.0414 1005.8649 1008.5874 Red. masses -- 1.9235 1.2752 1.3943 Frc consts -- 1.1425 0.7602 0.8357 IR Inten -- 50.2361 23.9705 58.6032 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.01 0.02 0.00 0.01 -0.01 -0.01 2 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.03 -0.06 0.00 0.00 -0.01 0.00 -0.03 -0.02 -0.01 4 8 0.03 0.03 -0.02 0.02 0.00 -0.01 0.02 0.01 -0.01 5 6 -0.03 -0.09 -0.02 0.01 0.00 0.00 0.00 -0.03 0.00 6 8 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 7 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 8 -0.01 0.02 0.03 0.01 0.00 -0.01 0.00 0.02 -0.01 9 6 0.03 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.04 -0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.01 11 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 12 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.01 0.01 13 6 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.02 14 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.06 0.01 0.00 -0.02 0.00 0.01 -0.08 -0.05 16 6 0.03 -0.07 -0.03 -0.01 0.02 0.00 -0.01 0.06 0.05 17 1 -0.07 0.11 -0.08 0.03 -0.01 0.01 0.00 0.05 -0.02 18 1 0.09 -0.02 0.12 0.00 0.03 -0.04 0.05 -0.01 0.06 19 1 -0.03 -0.15 -0.23 0.00 0.00 -0.01 0.04 -0.05 -0.05 20 1 -0.13 0.10 0.10 0.02 0.00 0.00 -0.01 0.07 0.03 21 1 -0.11 -0.01 0.13 0.00 0.00 -0.02 0.02 -0.01 0.00 22 1 0.11 -0.11 -0.12 -0.01 0.01 0.01 0.02 0.00 0.02 23 1 0.01 0.06 0.03 0.03 0.02 0.00 -0.01 0.05 0.04 24 1 0.07 -0.08 -0.13 0.06 -0.05 -0.07 0.03 -0.04 -0.09 25 1 0.00 0.06 0.01 -0.01 0.06 0.05 0.00 0.02 -0.02 26 1 -0.02 -0.06 -0.01 -0.01 -0.04 -0.01 0.01 -0.01 -0.01 27 1 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.02 28 1 0.04 0.11 -0.03 0.03 0.08 -0.02 0.04 0.07 -0.01 29 1 -0.18 -0.01 -0.12 0.04 0.01 0.02 0.29 -0.03 0.24 30 1 0.19 -0.12 0.11 -0.05 0.03 -0.03 -0.30 0.17 -0.13 31 1 -0.09 -0.06 -0.12 0.04 0.01 0.04 -0.02 0.14 0.09 32 1 0.08 0.25 -0.22 -0.01 -0.05 0.05 -0.10 -0.23 0.17 33 1 -0.07 0.04 0.16 0.02 0.01 -0.05 0.01 -0.12 -0.07 34 1 -0.13 -0.09 0.22 0.03 0.01 -0.04 0.11 0.13 -0.27 35 8 -0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 36 6 0.02 0.06 0.01 0.01 0.00 0.04 0.01 0.03 0.02 37 1 -0.12 -0.37 -0.05 -0.25 -0.33 -0.14 -0.14 -0.27 -0.08 38 6 -0.02 -0.02 0.00 0.03 0.06 -0.01 0.00 0.01 -0.01 39 6 -0.03 0.14 0.08 0.00 0.00 0.00 -0.03 0.04 0.02 40 8 0.02 0.00 -0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 41 1 0.03 0.04 0.03 -0.28 -0.43 -0.20 -0.09 -0.13 -0.06 42 6 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 43 6 0.01 0.00 0.00 0.00 0.05 0.02 0.00 -0.04 -0.01 44 6 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.00 0.04 0.02 45 6 0.00 0.00 0.00 -0.02 -0.06 0.00 0.00 0.05 0.02 46 1 0.01 0.00 0.02 -0.05 -0.26 -0.08 0.02 0.17 0.07 47 6 0.00 0.00 0.00 0.02 0.06 0.02 0.00 -0.04 -0.01 48 1 0.00 0.01 0.00 0.03 0.24 0.08 -0.04 -0.23 -0.07 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 50 1 0.00 -0.01 -0.01 0.05 0.32 0.13 -0.04 -0.27 -0.08 51 1 0.00 0.00 0.01 -0.04 -0.32 -0.10 0.04 0.21 0.07 52 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.07 0.02 53 1 -0.14 -0.33 -0.03 0.21 0.07 -0.01 -0.01 -0.18 -0.02 70 71 72 A A A Frequencies -- 1009.0213 1013.5978 1018.6918 Red. masses -- 1.3778 1.3721 1.7552 Frc consts -- 0.8265 0.8305 1.0731 IR Inten -- 9.0125 8.7657 156.9326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 2 8 0.01 0.01 0.00 0.01 0.01 0.03 0.01 0.01 0.00 3 6 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.05 -0.03 -0.02 4 8 0.00 0.01 0.00 0.00 -0.04 0.00 0.03 0.00 -0.01 5 6 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.04 0.04 0.05 6 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.04 0.01 0.00 7 6 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.04 8 8 0.00 0.01 0.00 -0.02 0.01 0.01 0.06 -0.04 -0.02 9 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.06 0.03 10 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.03 0.00 11 6 0.01 0.00 0.01 -0.09 0.04 -0.07 -0.02 0.00 -0.01 12 6 -0.01 0.00 -0.01 0.08 -0.04 0.05 0.02 0.00 0.02 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 -0.02 0.01 15 6 0.01 -0.05 -0.04 0.01 -0.01 -0.03 -0.02 -0.01 0.08 16 6 0.00 0.03 0.03 0.01 0.00 0.02 -0.05 0.02 -0.04 17 1 -0.04 0.05 -0.03 -0.06 -0.04 -0.01 0.03 0.01 0.01 18 1 0.04 -0.03 0.08 -0.01 0.03 -0.05 0.06 0.00 0.02 19 1 0.03 -0.05 -0.05 -0.03 -0.01 -0.03 0.15 0.06 0.24 20 1 -0.02 0.06 0.03 -0.01 -0.01 0.00 0.05 0.03 -0.06 21 1 0.01 -0.01 0.01 -0.01 -0.01 0.04 0.17 -0.01 -0.12 22 1 0.02 -0.01 0.00 0.00 -0.02 -0.04 -0.06 0.10 0.18 23 1 -0.04 0.02 0.03 0.27 -0.30 -0.31 0.06 -0.05 -0.06 24 1 -0.04 0.02 0.01 0.15 -0.04 0.16 0.05 -0.03 0.00 25 1 0.01 -0.04 -0.06 -0.10 0.20 0.43 -0.02 0.06 0.10 26 1 0.02 0.04 0.01 -0.25 -0.31 0.02 -0.06 -0.09 0.00 27 1 -0.01 -0.02 0.02 0.10 0.39 -0.09 0.02 0.07 -0.04 28 1 0.00 -0.04 0.02 -0.17 0.03 -0.09 -0.02 0.05 -0.03 29 1 0.19 -0.02 0.15 0.07 -0.03 0.08 -0.16 0.11 -0.20 30 1 -0.19 0.10 -0.08 -0.06 0.02 0.01 0.11 -0.02 -0.06 31 1 -0.02 0.09 0.05 -0.08 0.05 -0.02 0.30 -0.14 0.12 32 1 -0.06 -0.14 0.10 -0.02 -0.02 -0.01 0.05 -0.03 0.10 33 1 0.00 -0.08 -0.03 -0.03 -0.07 0.05 0.13 0.20 -0.23 34 1 0.07 0.08 -0.16 0.00 0.04 -0.05 0.04 -0.09 0.10 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 36 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.02 0.07 -0.01 37 1 0.17 0.10 0.11 0.02 0.01 0.01 -0.05 -0.28 -0.02 38 6 -0.04 -0.06 0.01 0.00 -0.01 0.00 -0.02 -0.03 0.00 39 6 -0.02 0.04 0.02 0.01 0.00 0.00 -0.07 -0.04 -0.03 40 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.03 41 1 0.26 0.37 0.19 0.03 0.04 0.02 0.07 0.10 0.05 42 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 43 6 0.02 0.04 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 44 6 0.00 -0.06 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 45 6 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 46 1 -0.02 -0.19 -0.06 -0.01 0.00 0.00 -0.01 0.01 0.03 47 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 0.06 0.29 0.09 0.01 0.00 0.00 0.02 -0.01 -0.01 49 6 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 50 1 0.04 0.34 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 51 1 -0.05 -0.24 -0.06 0.00 0.01 0.00 0.00 0.03 0.02 52 1 -0.04 -0.11 -0.02 0.00 -0.01 0.01 -0.02 -0.03 0.00 53 1 -0.25 -0.17 -0.01 -0.02 -0.02 0.00 -0.23 -0.43 -0.05 73 74 75 A A A Frequencies -- 1022.6358 1032.7182 1033.2206 Red. masses -- 5.6898 1.4328 1.7138 Frc consts -- 3.5058 0.9003 1.0779 IR Inten -- 1.4733 38.7761 112.8426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.04 -0.03 2 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 3 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.06 -0.06 0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 5 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.04 0.02 6 8 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 7 6 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.05 0.02 -0.01 8 8 0.01 0.00 0.00 -0.03 0.00 0.01 0.05 0.00 -0.01 9 6 0.00 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.02 -0.02 10 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.04 0.01 0.04 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.01 0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.03 -0.01 0.01 15 6 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 16 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 17 1 0.00 0.00 0.00 0.04 -0.06 0.04 -0.07 0.10 -0.06 18 1 0.02 0.00 0.01 -0.06 0.03 -0.09 0.10 -0.05 0.14 19 1 0.02 0.00 0.04 -0.04 0.03 0.02 0.06 -0.06 -0.05 20 1 0.00 0.01 0.00 0.05 -0.10 -0.06 -0.09 0.18 0.11 21 1 0.02 0.00 -0.01 -0.07 0.02 0.03 0.12 -0.03 -0.05 22 1 0.00 0.01 0.02 -0.01 -0.02 -0.05 0.02 0.03 0.08 23 1 0.03 -0.04 -0.04 -0.01 0.02 0.02 0.01 -0.03 -0.03 24 1 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.02 25 1 -0.01 0.02 0.05 0.00 0.00 -0.01 0.00 -0.01 0.01 26 1 -0.03 -0.05 0.00 0.03 0.03 -0.01 -0.05 -0.04 0.01 27 1 0.01 0.06 -0.01 -0.01 -0.05 0.00 0.02 0.08 -0.01 28 1 -0.01 0.01 -0.01 0.03 0.01 0.01 -0.04 -0.02 -0.01 29 1 -0.01 0.01 -0.01 0.02 -0.03 0.04 -0.03 0.04 -0.06 30 1 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.01 -0.05 31 1 0.03 -0.01 0.02 -0.07 0.02 -0.03 0.11 -0.04 0.06 32 1 0.01 0.00 0.01 -0.01 0.02 -0.03 0.01 -0.03 0.05 33 1 0.01 0.02 -0.02 -0.03 -0.04 0.06 0.05 0.07 -0.10 34 1 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.02 0.02 35 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 36 6 -0.01 0.00 -0.03 0.01 0.04 0.01 -0.02 -0.07 -0.01 37 1 0.07 -0.03 0.05 -0.10 -0.18 -0.05 0.10 0.29 0.05 38 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 0.03 0.01 39 6 -0.01 0.00 -0.01 0.04 -0.05 -0.01 -0.06 0.10 0.02 40 8 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.03 -0.04 41 1 0.05 -0.10 0.07 -0.02 0.01 -0.02 -0.05 -0.12 -0.03 42 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 43 6 0.39 -0.06 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 44 6 -0.24 -0.05 0.29 0.00 0.03 0.01 0.01 0.02 0.00 45 6 -0.04 -0.01 0.04 -0.02 -0.07 -0.01 0.00 -0.04 -0.02 46 1 0.42 -0.05 -0.13 -0.02 -0.12 -0.04 -0.02 -0.05 -0.04 47 6 0.06 -0.01 -0.01 0.00 -0.08 -0.02 -0.02 -0.05 -0.02 48 1 -0.33 -0.02 0.25 -0.03 -0.18 -0.06 -0.02 -0.14 -0.06 49 6 -0.13 0.12 -0.30 0.02 0.09 0.03 0.02 0.06 0.03 50 1 -0.08 0.05 0.00 0.04 0.38 0.12 0.04 0.23 0.07 51 1 0.06 0.04 -0.06 0.08 0.45 0.12 0.04 0.31 0.08 52 1 -0.15 0.06 -0.33 -0.08 -0.55 -0.16 -0.04 -0.36 -0.10 53 1 -0.08 0.10 0.02 -0.05 -0.26 -0.04 0.20 0.50 0.07 76 77 78 A A A Frequencies -- 1048.8020 1067.0261 1071.9547 Red. masses -- 1.8244 1.6868 3.7643 Frc consts -- 1.1824 1.1315 2.5485 IR Inten -- 7.8615 0.2067 78.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.06 0.05 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.03 3 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.04 0.08 -0.03 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.01 -0.04 -0.10 0.11 6 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.05 -0.01 7 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.08 0.07 -0.19 8 8 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.08 -0.06 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.19 10 8 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.06 -0.03 -0.16 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.02 -0.02 0.01 0.02 -0.01 0.02 0.12 0.01 0.08 18 1 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.07 0.08 19 1 -0.01 0.01 0.01 0.00 0.01 0.05 -0.01 -0.01 0.44 20 1 0.02 -0.03 -0.02 0.03 -0.04 -0.06 0.26 -0.26 -0.48 21 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.17 0.12 0.05 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.05 -0.05 0.13 23 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.05 -0.01 -0.03 24 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.06 -0.04 -0.02 25 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 0.08 26 1 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 27 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 28 1 0.01 0.01 0.00 0.01 0.01 0.00 0.07 0.05 0.01 29 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 31 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.02 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 33 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.02 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.05 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 36 6 -0.01 0.03 -0.10 0.00 0.01 -0.07 -0.01 -0.03 0.02 37 1 0.21 -0.38 0.17 0.18 -0.27 0.14 -0.04 0.10 -0.03 38 6 -0.01 0.04 0.07 -0.01 0.02 0.07 0.00 -0.01 -0.02 39 6 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.15 0.09 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 41 1 0.05 -0.42 0.17 0.08 -0.29 0.17 -0.03 0.07 -0.05 42 6 0.00 -0.05 0.07 -0.02 -0.03 0.04 0.01 0.00 0.00 43 6 0.01 -0.01 0.03 0.05 0.01 -0.05 -0.02 0.00 0.01 44 6 0.06 0.01 -0.02 -0.03 0.02 -0.05 0.00 -0.01 0.01 45 6 0.12 0.01 -0.11 -0.09 0.01 0.02 0.02 0.00 0.00 46 1 -0.02 -0.11 0.22 0.08 0.06 -0.22 -0.02 -0.01 0.02 47 6 -0.12 0.00 0.02 0.12 -0.01 -0.04 -0.03 0.00 0.01 48 1 0.14 -0.10 0.03 -0.27 0.10 -0.24 0.05 -0.02 0.05 49 6 -0.05 0.02 -0.05 0.02 -0.04 0.12 0.00 0.01 -0.02 50 1 0.21 0.00 -0.05 -0.40 0.10 -0.21 0.09 -0.02 0.05 51 1 -0.15 -0.02 0.27 0.16 0.05 -0.26 -0.03 -0.01 0.05 52 1 -0.14 0.02 -0.02 -0.07 -0.03 0.17 0.03 0.00 -0.04 53 1 -0.37 0.31 0.09 -0.28 0.23 0.08 0.15 0.09 0.00 79 80 81 A A A Frequencies -- 1086.7136 1104.8559 1126.5434 Red. masses -- 3.0962 6.0474 1.5285 Frc consts -- 2.1543 4.3494 1.1429 IR Inten -- 70.7061 139.3507 8.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.18 -0.03 0.32 0.23 -0.16 0.00 0.00 0.00 2 8 0.00 0.07 -0.02 -0.21 -0.25 0.19 0.00 0.00 0.00 3 6 0.12 0.29 -0.02 0.04 0.11 0.02 0.00 0.00 0.00 4 8 -0.05 -0.09 0.03 -0.04 -0.06 0.05 0.00 0.00 0.00 5 6 -0.03 0.00 -0.04 -0.09 -0.04 0.03 0.00 0.00 0.00 6 8 0.02 0.00 0.00 0.08 0.03 -0.01 0.00 0.00 0.00 7 6 -0.03 0.05 0.05 0.04 0.04 -0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 -0.05 -0.03 -0.01 -0.04 0.01 0.00 0.00 0.00 10 8 0.02 -0.04 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 6 -0.05 0.00 -0.02 0.03 0.05 -0.02 0.00 0.00 0.00 12 6 -0.04 0.03 0.00 0.03 0.01 -0.06 0.00 0.00 0.00 13 6 0.08 -0.04 0.03 -0.03 0.00 -0.08 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 15 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 17 1 -0.15 0.34 -0.12 -0.08 0.34 -0.25 0.01 -0.01 0.01 18 1 -0.08 -0.28 0.39 0.24 0.12 0.17 0.01 0.00 0.00 19 1 0.00 -0.04 -0.17 -0.04 -0.05 0.04 0.00 0.00 -0.01 20 1 -0.12 0.20 0.19 0.06 0.04 -0.03 0.00 0.01 0.00 21 1 -0.02 0.05 -0.21 -0.04 0.06 -0.15 0.01 0.00 0.00 22 1 -0.02 0.05 0.04 -0.04 0.04 0.06 0.01 0.00 0.01 23 1 0.13 -0.03 -0.09 -0.05 -0.12 -0.06 0.00 -0.01 -0.01 24 1 0.12 -0.07 0.00 -0.14 0.14 0.21 0.00 0.00 0.00 25 1 -0.05 0.17 0.22 0.02 -0.12 -0.05 0.00 0.00 0.00 26 1 0.13 0.08 -0.04 0.02 0.19 0.03 0.00 0.00 0.00 27 1 -0.05 -0.21 0.03 0.04 0.13 0.05 0.00 0.01 0.01 28 1 0.15 0.07 0.03 -0.11 -0.19 0.03 0.00 0.00 0.00 29 1 -0.05 0.01 -0.04 -0.06 0.01 -0.05 0.00 0.00 0.00 30 1 0.04 -0.02 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 31 1 0.01 -0.03 -0.01 0.03 -0.04 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.03 0.03 -0.02 -0.06 0.05 0.00 0.00 0.00 33 1 0.02 0.00 -0.04 0.02 -0.02 -0.06 0.00 0.00 0.00 34 1 0.02 0.01 -0.02 0.04 0.01 -0.05 0.00 0.00 0.00 35 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 37 1 -0.03 -0.10 -0.01 -0.01 -0.06 0.00 -0.02 0.12 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 39 6 -0.05 -0.02 -0.02 -0.07 0.04 0.01 0.00 0.00 0.00 40 8 0.02 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 41 1 -0.01 -0.04 0.00 0.00 -0.04 0.01 -0.04 0.08 -0.06 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.03 43 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.03 0.07 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.04 46 1 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 -0.16 0.47 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.02 0.04 48 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.27 0.15 -0.30 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.02 50 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.07 0.05 -0.13 51 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.10 0.33 52 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.51 0.01 0.20 53 1 -0.02 -0.03 0.00 -0.01 0.04 0.01 0.19 -0.09 -0.04 82 83 84 A A A Frequencies -- 1144.0412 1148.7569 1152.7167 Red. masses -- 2.4636 4.0536 2.8246 Frc consts -- 1.8998 3.1517 2.2113 IR Inten -- 98.1416 207.2235 34.7290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.09 0.06 -0.01 -0.06 -0.03 0.00 -0.02 2 8 0.02 0.03 0.01 -0.02 -0.02 0.04 0.03 0.02 -0.01 3 6 0.02 0.01 0.15 -0.08 0.04 0.05 0.01 -0.05 0.09 4 8 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.02 5 6 -0.03 0.00 0.05 0.32 0.04 -0.10 -0.01 -0.05 -0.11 6 8 0.03 0.02 0.00 -0.21 -0.08 0.05 -0.06 0.02 0.05 7 6 0.11 -0.09 -0.04 0.03 0.03 -0.06 0.15 0.17 -0.01 8 8 -0.02 0.02 0.01 -0.06 -0.08 0.02 -0.07 -0.07 0.06 9 6 -0.12 0.09 -0.12 -0.01 0.01 0.05 -0.08 -0.11 -0.02 10 8 0.06 -0.03 0.10 0.01 -0.02 -0.03 0.01 0.05 0.01 11 6 0.01 -0.02 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.02 12 6 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.03 -0.02 0.02 13 6 -0.04 0.02 -0.02 0.02 -0.01 0.01 -0.06 0.03 -0.03 14 6 0.00 0.02 -0.02 0.00 0.12 0.08 0.00 -0.11 -0.05 15 6 -0.01 -0.02 0.00 0.03 -0.02 -0.04 0.02 0.07 0.02 16 6 -0.01 -0.01 0.00 0.04 -0.05 -0.03 0.03 0.05 0.03 17 1 -0.19 0.21 -0.16 0.09 0.23 -0.07 -0.15 -0.01 -0.05 18 1 -0.14 -0.14 0.17 0.03 -0.07 0.19 -0.09 -0.02 -0.02 19 1 -0.04 0.09 0.37 0.52 0.09 0.25 0.03 -0.10 -0.29 20 1 0.20 -0.39 -0.28 0.04 0.07 -0.03 0.21 0.28 0.05 21 1 -0.38 0.11 -0.06 -0.14 0.07 0.00 0.03 0.09 -0.38 22 1 -0.20 0.07 -0.19 0.04 -0.01 0.06 -0.01 0.14 0.29 23 1 -0.03 0.05 0.04 0.05 -0.04 -0.06 -0.06 0.06 0.07 24 1 -0.02 -0.01 -0.06 0.03 0.00 0.04 -0.05 0.01 -0.07 25 1 0.01 0.02 -0.05 -0.02 0.03 0.08 0.03 -0.03 -0.10 26 1 -0.06 -0.08 0.01 0.06 0.07 -0.01 -0.09 -0.11 0.02 27 1 0.02 0.06 -0.03 -0.02 -0.06 0.02 0.03 0.10 -0.05 28 1 -0.04 0.03 -0.03 0.04 -0.01 0.02 -0.07 0.03 -0.04 29 1 0.03 0.01 0.02 0.15 -0.04 0.13 -0.15 -0.07 -0.05 30 1 -0.04 0.02 -0.03 -0.10 0.03 0.05 0.19 -0.11 0.13 31 1 0.06 0.00 0.04 -0.11 0.12 0.01 -0.12 -0.08 -0.15 32 1 0.00 -0.01 0.02 0.08 0.20 -0.18 -0.10 -0.10 0.00 33 1 0.00 0.00 0.00 -0.07 0.05 0.17 -0.03 -0.17 0.01 34 1 0.00 -0.03 0.04 -0.12 -0.03 0.13 0.07 0.14 -0.23 35 8 0.01 0.03 -0.03 0.03 0.03 -0.02 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.03 -0.02 0.00 -0.11 0.01 0.03 0.03 -0.02 0.00 40 8 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 41 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 51 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 52 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 0.01 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 85 86 87 A A A Frequencies -- 1183.0534 1187.5453 1197.4292 Red. masses -- 3.1409 1.1225 2.2133 Frc consts -- 2.5901 0.9327 1.8698 IR Inten -- 79.8013 0.6088 59.3019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 2 8 0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 0.09 0.06 0.18 0.00 0.00 0.00 0.04 0.03 -0.07 4 8 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 5 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.05 -0.04 -0.03 6 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 0.01 -0.02 7 6 -0.11 -0.02 0.03 0.00 0.00 0.00 0.06 0.07 0.00 8 8 0.04 0.02 -0.03 0.00 0.00 0.00 -0.02 -0.08 0.00 9 6 0.12 -0.04 0.09 0.00 0.00 0.00 -0.04 -0.04 -0.01 10 8 -0.08 -0.04 -0.14 0.00 0.00 0.00 0.01 0.03 0.03 11 6 0.06 -0.04 0.05 0.00 0.00 0.00 0.03 -0.01 0.02 12 6 0.06 -0.03 0.07 0.00 0.00 0.00 0.03 -0.01 0.02 13 6 -0.14 0.07 -0.13 0.00 0.00 0.00 -0.05 0.01 -0.05 14 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.14 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.06 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.07 17 1 -0.30 0.07 -0.12 0.00 0.00 0.00 -0.20 -0.16 0.01 18 1 -0.32 -0.13 0.04 0.00 0.00 0.00 0.09 0.05 -0.06 19 1 0.07 0.02 0.06 0.00 0.00 0.00 -0.39 0.08 0.12 20 1 -0.19 0.09 0.14 0.00 0.00 0.00 0.12 0.23 0.08 21 1 0.18 -0.08 0.12 0.00 0.00 0.00 -0.05 0.07 -0.19 22 1 0.02 -0.08 -0.05 0.00 0.00 0.00 0.06 0.03 0.15 23 1 -0.16 0.17 0.20 0.00 0.00 0.00 -0.07 0.05 0.07 24 1 -0.14 0.02 -0.17 0.00 0.00 0.00 -0.07 0.03 -0.03 25 1 0.06 -0.02 -0.24 0.00 0.00 0.00 0.03 -0.03 -0.09 26 1 -0.20 -0.27 0.03 0.00 0.00 0.00 -0.07 -0.09 0.01 27 1 0.06 0.21 -0.15 0.00 0.00 0.00 0.03 0.10 -0.05 28 1 -0.16 0.13 -0.12 0.00 0.00 0.00 -0.06 0.04 -0.05 29 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.20 0.02 0.11 30 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.27 0.12 -0.08 31 1 0.01 0.01 0.02 0.00 0.00 0.00 -0.04 0.17 0.10 32 1 0.01 0.01 0.01 0.00 0.00 0.00 0.16 0.22 -0.10 33 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.24 0.04 34 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.11 -0.15 0.27 35 8 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 41 1 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.00 0.00 0.00 46 1 0.00 0.00 -0.02 0.02 0.04 -0.12 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 0.00 48 1 -0.01 0.00 -0.01 0.17 -0.06 0.11 -0.01 0.00 -0.01 49 6 0.00 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 50 1 0.02 -0.01 0.02 0.35 -0.13 0.25 0.01 0.00 0.01 51 1 0.00 0.00 0.01 0.08 0.14 -0.51 0.00 0.00 0.02 52 1 -0.02 0.00 0.01 -0.61 0.02 0.26 0.00 0.00 0.00 53 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 88 89 90 A A A Frequencies -- 1212.1509 1212.8258 1240.1461 Red. masses -- 1.1479 2.1914 2.6368 Frc consts -- 0.9937 1.8992 2.3894 IR Inten -- 11.8316 104.0600 79.6433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.09 -0.01 0.03 -0.01 2 8 0.00 0.00 0.00 -0.01 0.01 0.04 -0.01 -0.01 0.02 3 6 0.00 0.00 0.00 -0.06 -0.08 0.16 0.00 -0.07 0.11 4 8 0.00 0.00 0.00 0.03 0.05 -0.05 -0.03 0.06 -0.02 5 6 0.00 0.00 0.00 -0.07 -0.02 -0.02 -0.02 -0.01 -0.01 6 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 -0.02 0.01 -0.06 -0.01 0.01 -0.02 11 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.06 0.02 0.04 12 6 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.09 0.05 0.08 13 6 0.00 0.00 0.00 0.05 0.01 0.09 0.19 -0.14 -0.20 14 6 0.00 0.00 0.00 0.01 0.04 0.06 0.03 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 17 1 0.01 0.01 0.00 0.48 0.36 -0.02 -0.33 -0.17 -0.06 18 1 -0.01 -0.01 0.00 -0.41 -0.15 0.09 0.27 0.11 -0.01 19 1 -0.01 0.00 0.00 -0.34 0.04 -0.01 -0.07 0.01 0.02 20 1 0.00 0.01 0.00 0.00 0.13 0.09 -0.01 0.05 0.04 21 1 0.00 0.00 0.00 0.09 -0.03 -0.04 0.07 -0.04 0.02 22 1 0.00 0.00 0.00 0.05 0.00 0.09 -0.06 0.03 -0.01 23 1 0.00 0.00 0.00 0.11 -0.09 -0.11 0.01 0.17 0.10 24 1 0.00 0.00 0.00 0.10 -0.05 0.02 0.01 0.02 0.14 25 1 0.00 0.00 0.00 -0.03 0.02 0.10 -0.06 0.23 0.24 26 1 -0.01 0.00 0.00 0.06 0.12 0.00 0.24 -0.13 -0.14 27 1 0.00 0.00 0.01 -0.03 -0.11 0.10 -0.09 -0.23 -0.19 28 1 0.00 0.01 0.00 0.04 -0.11 0.07 0.29 0.37 -0.03 29 1 0.01 0.00 0.00 0.05 0.00 0.03 -0.01 0.01 -0.02 30 1 -0.01 0.00 0.00 -0.10 0.04 -0.03 -0.03 0.02 -0.02 31 1 0.00 0.00 0.00 -0.03 0.06 0.02 -0.02 0.01 -0.01 32 1 0.00 0.01 0.00 0.06 0.08 -0.02 0.02 0.01 0.02 33 1 0.00 0.00 0.00 0.02 0.10 -0.01 0.02 0.03 -0.04 34 1 0.00 0.00 0.01 -0.02 -0.06 0.09 0.02 -0.02 0.02 35 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.01 -0.01 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.04 0.01 0.03 -0.01 0.01 -0.01 0.01 0.05 0.00 38 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.08 -0.06 0.00 -0.01 -0.01 0.01 40 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 41 1 0.03 -0.05 0.06 0.01 0.00 0.00 -0.03 0.04 -0.03 42 6 -0.03 0.02 -0.05 0.01 0.00 0.01 0.01 0.00 0.00 43 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.07 -0.16 0.51 0.00 0.01 -0.01 0.00 0.01 0.02 47 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.44 -0.17 0.31 -0.02 0.01 -0.01 -0.01 0.00 -0.01 49 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.38 0.13 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.07 0.09 -0.35 0.00 0.00 0.00 0.00 0.00 -0.02 52 1 0.04 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 0.06 0.00 -0.01 -0.04 0.00 0.01 0.00 0.01 0.01 91 92 93 A A A Frequencies -- 1242.6493 1247.3616 1252.5903 Red. masses -- 2.3911 1.9299 2.9348 Frc consts -- 2.1755 1.7691 2.7130 IR Inten -- 23.3492 185.5258 188.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 0.03 0.01 0.00 0.00 0.00 2 8 0.00 -0.01 -0.02 -0.01 -0.03 -0.07 0.00 0.00 0.00 3 6 0.02 0.00 0.02 0.08 -0.01 0.13 0.00 0.00 -0.02 4 8 0.00 0.00 -0.01 0.00 0.02 -0.04 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 10 8 0.00 0.00 -0.01 -0.02 -0.01 -0.04 0.00 -0.01 0.01 11 6 0.00 0.00 -0.01 -0.02 -0.01 -0.04 0.01 0.00 0.00 12 6 0.00 0.00 -0.01 -0.01 -0.01 -0.06 0.01 -0.01 0.00 13 6 0.00 0.02 0.04 0.03 0.06 0.16 -0.02 0.02 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.31 -0.13 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.02 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.13 0.05 -0.05 17 1 -0.13 -0.06 -0.02 -0.52 -0.23 -0.08 0.05 0.02 0.01 18 1 0.12 0.05 -0.02 0.56 0.22 -0.04 -0.06 -0.02 0.00 19 1 0.01 0.01 0.02 -0.01 0.03 0.10 0.06 -0.04 -0.10 20 1 0.00 0.02 0.01 -0.02 0.08 0.06 -0.08 -0.08 0.00 21 1 0.01 0.00 0.00 0.06 -0.02 0.00 -0.02 0.00 0.03 22 1 -0.02 0.00 -0.01 -0.08 0.02 -0.03 -0.05 0.01 -0.04 23 1 0.02 -0.02 -0.02 0.10 -0.09 -0.10 0.00 0.00 0.00 24 1 0.02 -0.02 -0.02 0.11 -0.07 -0.04 0.00 0.00 -0.02 25 1 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 -0.01 -0.03 26 1 -0.01 0.02 0.00 -0.01 0.12 0.02 -0.03 -0.01 0.01 27 1 0.00 -0.01 0.04 -0.01 -0.06 0.16 0.01 0.02 0.01 28 1 -0.02 -0.06 0.02 -0.02 -0.23 0.09 -0.03 -0.02 0.00 29 1 0.01 0.00 0.00 0.00 0.01 -0.01 -0.22 0.09 -0.24 30 1 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.14 0.14 -0.18 31 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.20 0.00 -0.12 32 1 0.00 0.00 -0.01 0.02 0.01 0.01 0.17 -0.01 0.31 33 1 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.21 0.26 -0.42 34 1 -0.01 0.00 0.00 0.01 -0.02 0.01 0.30 -0.20 0.03 35 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 36 6 -0.06 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 -0.19 0.10 -0.13 0.01 -0.03 0.01 0.00 -0.01 0.00 38 6 0.07 -0.02 -0.10 -0.01 0.00 0.02 0.00 0.00 0.00 39 6 -0.02 0.00 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 41 1 -0.20 0.24 -0.37 0.06 -0.07 0.08 -0.01 0.01 -0.01 42 6 0.16 -0.09 0.20 -0.03 0.01 -0.03 0.01 0.00 0.01 43 6 -0.01 -0.02 0.10 0.00 0.00 -0.02 0.00 0.00 0.00 44 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.03 -0.09 0.00 0.00 0.02 0.00 0.00 0.00 46 1 -0.01 -0.06 0.13 0.00 0.01 -0.02 0.00 -0.01 0.01 47 6 -0.08 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.28 0.09 -0.15 0.06 -0.02 0.03 0.00 0.00 0.00 49 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.25 0.12 -0.28 0.04 -0.02 0.05 -0.01 0.01 -0.01 51 1 -0.02 0.13 -0.45 0.00 -0.02 0.08 0.00 0.01 -0.02 52 1 -0.11 0.00 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 53 1 -0.12 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 94 95 96 A A A Frequencies -- 1278.5858 1283.8984 1306.1518 Red. masses -- 2.7486 2.3513 1.5579 Frc consts -- 2.6474 2.2836 1.5659 IR Inten -- 208.6166 52.6131 9.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.01 2 8 0.01 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.02 0.01 3 6 -0.05 0.03 0.00 0.14 -0.08 -0.04 -0.02 -0.01 0.00 4 8 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.01 -0.02 0.00 5 6 0.01 0.00 -0.03 0.02 0.00 0.00 -0.03 0.01 0.02 6 8 0.03 0.02 -0.02 0.01 0.01 0.00 0.01 -0.02 -0.01 7 6 -0.03 -0.02 0.04 0.05 -0.02 -0.05 -0.05 0.03 0.05 8 8 0.04 0.03 -0.04 0.00 -0.01 0.01 0.01 0.01 -0.02 9 6 0.02 0.00 -0.01 -0.04 0.04 0.00 0.02 -0.06 -0.02 10 8 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.05 0.00 11 6 0.01 0.02 0.00 -0.04 -0.06 0.01 -0.03 -0.05 0.02 12 6 0.01 0.01 0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.01 13 6 -0.04 -0.06 0.01 0.11 0.17 -0.03 0.07 0.13 -0.04 14 6 -0.16 -0.19 0.23 -0.05 -0.05 0.06 -0.01 0.01 0.02 15 6 0.06 0.07 -0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 16 6 0.03 0.03 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 17 1 -0.06 0.00 -0.02 0.19 0.01 0.06 -0.01 -0.04 0.01 18 1 0.15 0.03 0.04 -0.42 -0.08 -0.12 0.06 0.02 0.02 19 1 0.00 0.07 0.23 0.05 0.02 0.11 0.30 -0.10 -0.09 20 1 0.10 -0.14 -0.12 0.17 0.25 0.07 -0.13 -0.40 -0.19 21 1 -0.08 0.02 -0.02 0.29 -0.14 0.19 -0.38 0.18 -0.28 22 1 0.00 0.00 -0.03 -0.26 0.08 -0.14 0.38 -0.10 0.23 23 1 -0.05 -0.04 -0.01 0.14 0.12 0.03 0.12 0.10 0.03 24 1 -0.05 0.05 0.06 0.12 -0.14 -0.18 0.07 -0.09 -0.13 25 1 0.01 -0.05 0.01 -0.02 0.17 -0.04 -0.01 0.14 -0.06 26 1 0.02 0.06 0.02 -0.05 -0.17 -0.05 -0.06 -0.16 -0.04 27 1 0.02 0.08 0.00 -0.04 -0.22 0.00 -0.02 -0.16 -0.01 28 1 0.01 0.05 -0.02 -0.04 -0.14 0.07 -0.06 -0.11 0.05 29 1 -0.09 -0.28 0.12 -0.02 -0.08 0.04 0.01 0.00 0.01 30 1 -0.09 -0.02 0.29 -0.02 -0.01 0.08 -0.02 0.00 0.01 31 1 -0.34 0.10 -0.22 -0.08 0.02 -0.06 -0.01 0.02 0.01 32 1 0.02 0.24 -0.24 0.00 0.07 -0.08 0.02 0.03 -0.01 33 1 0.15 0.17 -0.17 0.04 0.04 -0.04 0.01 0.03 0.00 34 1 0.02 0.17 -0.30 -0.01 0.06 -0.09 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 -0.01 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 37 1 0.01 -0.01 0.00 -0.01 0.03 0.00 -0.03 0.03 -0.01 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 39 6 0.03 0.00 0.00 -0.10 0.08 -0.04 0.02 0.00 0.02 40 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 41 1 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.05 -0.03 0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1318.7746 1325.4246 1333.2667 Red. masses -- 1.6013 1.6414 2.0126 Frc consts -- 1.6408 1.6990 2.1079 IR Inten -- 17.1484 22.9204 28.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 2 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 3 6 0.00 0.00 0.00 -0.07 0.02 -0.02 0.15 -0.09 -0.02 4 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 0.00 5 6 0.00 0.01 0.02 0.06 -0.07 -0.14 -0.03 -0.04 -0.08 6 8 0.00 -0.01 0.00 -0.01 0.04 0.03 0.01 0.00 0.01 7 6 0.00 0.00 -0.01 0.00 -0.01 0.06 -0.01 0.04 0.08 8 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.02 9 6 0.00 0.01 0.00 0.03 -0.01 0.00 0.02 -0.05 -0.02 10 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 11 6 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.04 -0.02 12 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 13 6 -0.01 -0.03 0.00 0.02 0.07 -0.03 -0.02 -0.12 0.05 14 6 0.00 0.00 0.01 0.02 -0.03 -0.06 0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 17 1 -0.03 0.00 -0.01 0.09 0.00 0.02 -0.06 -0.01 -0.01 18 1 -0.03 -0.01 -0.01 0.18 0.02 0.08 -0.46 -0.07 -0.19 19 1 0.04 -0.03 -0.09 -0.47 0.26 0.64 0.32 0.03 0.47 20 1 0.05 0.04 -0.01 -0.27 -0.07 0.16 -0.24 -0.32 -0.04 21 1 0.02 -0.01 0.01 -0.04 -0.01 0.03 -0.07 0.03 -0.11 22 1 -0.01 0.00 -0.01 -0.06 0.05 0.00 0.10 0.01 0.10 23 1 -0.03 -0.01 0.00 0.05 0.05 0.02 -0.08 -0.07 -0.03 24 1 -0.02 0.02 0.03 0.01 -0.03 -0.06 0.00 0.05 0.10 25 1 0.00 -0.02 0.02 0.00 0.06 -0.05 -0.01 -0.13 0.09 26 1 0.03 0.00 -0.01 -0.05 -0.10 -0.02 0.10 0.16 0.02 27 1 0.00 0.02 -0.02 0.00 -0.07 -0.02 0.01 0.13 0.03 28 1 0.01 0.02 0.00 -0.06 -0.05 0.01 0.11 0.09 -0.02 29 1 0.00 0.00 0.00 -0.03 0.03 -0.04 0.00 0.03 -0.02 30 1 -0.01 0.00 0.00 0.06 0.00 -0.05 0.01 0.01 -0.03 31 1 0.00 0.01 0.00 0.01 -0.06 -0.02 0.00 0.00 0.01 32 1 0.01 0.01 0.00 -0.04 -0.08 0.04 0.00 -0.02 0.02 33 1 0.00 0.01 0.00 -0.02 -0.09 -0.01 -0.01 -0.01 0.01 34 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.02 35 8 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.01 36 6 -0.10 0.03 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 -0.41 0.25 -0.23 -0.05 0.04 -0.03 -0.02 0.01 -0.01 38 6 0.10 -0.02 -0.09 0.01 0.00 -0.01 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.07 0.09 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 41 1 0.56 -0.35 0.30 0.08 -0.04 0.04 0.01 -0.01 0.01 42 6 -0.08 -0.01 0.06 -0.01 0.00 0.01 0.00 0.00 -0.01 43 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.05 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.04 0.04 -0.16 0.00 0.00 -0.01 0.00 0.00 0.01 47 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.10 -0.02 0.05 0.02 -0.01 0.01 0.01 0.00 0.00 49 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.14 0.06 -0.13 -0.03 0.01 -0.02 0.01 -0.01 0.01 51 1 -0.02 -0.04 0.15 0.00 -0.01 0.02 0.00 0.00 0.00 52 1 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 53 1 -0.08 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 100 101 102 A A A Frequencies -- 1346.5329 1352.6888 1366.8021 Red. masses -- 3.3626 1.5033 1.3994 Frc consts -- 3.5922 1.6207 1.5403 IR Inten -- 26.0076 25.5406 10.6201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.04 -0.03 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.08 0.02 0.05 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.01 -0.02 -0.12 -0.07 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 1 -0.02 0.00 0.00 -0.13 -0.01 -0.03 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.19 -0.03 -0.09 -0.01 0.00 -0.01 19 1 -0.07 0.01 -0.02 -0.42 0.10 -0.05 -0.02 0.00 0.00 20 1 0.01 0.05 0.03 0.01 0.29 0.18 0.00 0.01 0.01 21 1 -0.07 0.03 -0.02 -0.45 0.19 -0.14 -0.01 0.01 0.00 22 1 0.07 -0.03 0.03 0.47 -0.17 0.24 0.02 -0.01 0.01 23 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 26 1 0.00 -0.01 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 27 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 28 1 0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.01 0.01 29 1 -0.01 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 34 1 0.01 0.00 0.00 0.03 0.02 -0.05 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 36 6 -0.07 0.03 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 37 1 -0.20 0.11 -0.11 0.01 -0.01 0.00 0.06 -0.04 0.02 38 6 0.05 -0.04 0.04 0.00 0.00 0.00 -0.02 0.02 -0.02 39 6 0.00 0.00 -0.01 -0.05 0.00 -0.06 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 1 0.43 -0.33 0.36 -0.03 0.02 -0.02 -0.15 0.11 -0.13 42 6 0.19 0.01 -0.15 -0.01 0.00 0.01 -0.04 -0.01 0.05 43 6 -0.02 -0.04 0.13 0.00 0.00 -0.01 0.00 -0.03 0.10 44 6 -0.14 0.06 -0.10 0.01 0.00 0.01 -0.06 0.03 -0.06 45 6 -0.16 0.05 -0.08 0.01 0.00 0.01 0.00 0.01 -0.02 46 1 -0.02 -0.02 0.12 0.00 0.00 0.01 0.10 0.17 -0.55 47 6 -0.02 -0.05 0.17 0.00 0.00 -0.01 0.00 0.00 0.01 48 1 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.42 -0.15 0.27 49 6 0.15 0.00 -0.06 -0.01 0.00 0.01 0.09 0.00 -0.04 50 1 0.27 -0.10 0.24 -0.01 0.00 -0.01 -0.23 0.09 -0.20 51 1 0.04 0.05 -0.19 0.00 0.00 0.01 -0.03 -0.07 0.25 52 1 -0.18 0.00 0.08 0.02 0.00 -0.01 -0.31 0.01 0.13 53 1 -0.18 0.07 0.04 0.00 0.00 0.00 0.02 -0.02 0.00 103 104 105 A A A Frequencies -- 1388.0917 1394.9227 1403.9110 Red. masses -- 1.3861 1.6523 1.4850 Frc consts -- 1.5735 1.8942 1.7244 IR Inten -- 11.8249 4.7273 59.3044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 -0.13 0.01 -0.05 0.02 0.00 0.01 2 8 0.01 -0.01 0.02 0.01 -0.02 0.03 0.00 0.00 0.00 3 6 0.03 0.00 0.01 0.13 -0.01 0.00 -0.04 0.01 0.00 4 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 0.03 -0.06 0.04 -0.01 0.04 -0.04 0.01 -0.01 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.04 -0.08 -0.01 0.05 0.02 -0.02 0.05 -0.02 -0.03 8 8 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.02 10 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 12 6 0.00 -0.01 0.01 -0.01 -0.04 0.01 0.01 0.01 0.00 13 6 -0.01 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 14 6 0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.05 -0.05 15 6 -0.02 0.01 0.00 0.02 -0.01 0.01 0.07 -0.04 0.06 16 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.08 0.10 17 1 0.32 0.04 0.06 0.57 0.06 0.10 -0.08 0.00 -0.02 18 1 0.27 0.07 0.10 0.41 0.12 0.14 -0.04 -0.01 -0.01 19 1 0.46 0.02 0.34 -0.22 -0.01 -0.19 0.18 -0.02 0.06 20 1 0.36 0.46 0.14 -0.33 -0.23 0.01 -0.26 0.06 0.18 21 1 -0.19 0.08 -0.07 0.00 0.02 -0.04 -0.02 0.00 0.03 22 1 0.11 -0.05 0.02 0.05 -0.02 0.05 -0.03 0.02 0.03 23 1 -0.02 0.01 0.01 -0.07 0.02 0.03 0.02 -0.02 -0.01 24 1 -0.03 0.01 0.00 -0.06 0.03 0.01 0.02 -0.01 -0.02 25 1 0.01 0.01 0.00 0.01 0.02 0.04 0.00 -0.02 -0.03 26 1 0.03 0.04 0.02 0.09 0.13 0.06 -0.03 -0.04 -0.02 27 1 0.00 0.05 -0.04 0.00 0.17 -0.07 0.00 -0.05 0.01 28 1 0.00 0.05 -0.04 0.03 0.13 -0.09 -0.02 -0.04 0.02 29 1 0.02 0.00 0.04 -0.04 0.01 -0.07 -0.14 0.08 -0.29 30 1 0.04 -0.02 -0.02 -0.06 0.05 -0.01 -0.17 0.22 -0.17 31 1 0.04 -0.03 0.00 -0.08 0.03 0.00 -0.29 0.04 -0.05 32 1 0.02 0.00 0.03 -0.02 0.05 -0.06 -0.02 0.32 -0.23 33 1 0.00 0.00 -0.01 0.05 0.04 -0.03 0.27 0.23 -0.19 34 1 0.03 -0.02 0.00 -0.02 0.04 -0.07 -0.02 0.14 -0.39 35 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.04 0.02 0.00 -0.08 0.00 0.01 0.04 0.00 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1413.1314 1414.3718 1422.6901 Red. masses -- 1.3747 1.2862 1.3958 Frc consts -- 1.6175 1.5160 1.6646 IR Inten -- 52.5163 63.8153 72.0574 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 -0.03 0.00 -0.02 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 6 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.04 -0.01 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 -0.09 -0.11 0.00 0.00 0.00 0.03 0.00 -0.03 12 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.06 0.14 -0.01 13 6 0.01 0.06 0.03 0.00 0.00 0.00 -0.03 -0.06 0.00 14 6 0.00 0.00 -0.01 0.04 0.01 -0.01 -0.01 -0.01 0.02 15 6 0.00 0.00 0.00 -0.10 0.03 -0.06 -0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 -0.04 -0.05 0.07 0.01 0.01 -0.02 17 1 -0.07 -0.04 -0.01 0.01 0.01 0.00 0.12 0.01 0.02 18 1 -0.06 -0.02 0.00 0.02 0.00 0.00 0.06 0.02 0.03 19 1 0.00 0.00 0.02 -0.05 0.00 -0.01 0.07 -0.01 0.00 20 1 0.05 0.00 -0.02 -0.05 -0.06 -0.01 -0.22 -0.01 0.11 21 1 0.04 -0.02 0.02 0.05 -0.02 0.01 -0.04 0.02 0.00 22 1 0.05 -0.02 0.01 0.02 -0.01 0.01 0.00 0.01 0.03 23 1 -0.30 0.42 0.22 0.01 -0.02 -0.01 -0.24 0.06 0.08 24 1 -0.27 0.09 0.41 0.01 0.00 -0.02 -0.06 0.05 0.10 25 1 0.04 0.32 0.48 0.00 -0.01 -0.02 0.01 -0.02 0.25 26 1 0.02 0.11 0.06 0.00 0.00 0.00 -0.35 -0.39 -0.13 27 1 0.00 0.11 0.06 0.00 0.00 0.00 0.02 -0.49 0.13 28 1 0.06 0.06 -0.05 0.00 0.00 0.00 -0.19 -0.29 0.19 29 1 0.00 0.01 -0.01 0.31 0.07 0.36 0.03 0.00 0.04 30 1 0.00 0.01 -0.02 0.35 -0.32 0.09 0.03 -0.05 0.05 31 1 -0.01 -0.01 0.00 0.36 -0.04 0.10 0.04 0.02 0.02 32 1 0.00 0.04 -0.02 0.06 0.32 -0.14 0.00 -0.05 0.03 33 1 0.03 0.02 -0.02 0.20 0.17 -0.18 -0.04 -0.03 0.03 34 1 0.01 0.01 -0.04 0.10 0.06 -0.34 -0.01 -0.01 0.06 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 109 110 111 A A A Frequencies -- 1424.2085 1425.5321 1433.2468 Red. masses -- 1.4618 1.6850 4.7213 Frc consts -- 1.7469 2.0175 5.7142 IR Inten -- 11.7549 10.1224 78.5893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.02 0.04 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 0.02 0.03 -0.01 0.04 -0.02 0.00 0.05 -0.03 -0.12 4 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 6 0.00 -0.01 -0.04 0.07 -0.03 0.02 -0.04 0.04 -0.07 6 8 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 0.01 7 6 -0.02 0.00 0.06 -0.14 0.06 0.06 0.00 -0.04 -0.05 8 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 9 6 -0.11 0.06 -0.03 0.08 -0.04 -0.03 0.08 -0.03 0.02 10 8 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.02 0.04 11 6 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.00 0.00 13 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 14 6 0.01 0.00 -0.02 0.02 0.03 -0.05 -0.01 -0.02 0.00 15 6 0.01 0.00 0.02 0.02 -0.01 0.03 -0.01 0.01 -0.01 16 6 -0.01 -0.01 0.02 -0.02 -0.03 0.04 -0.01 -0.01 0.02 17 1 0.01 -0.01 0.01 0.09 0.02 0.01 -0.02 -0.13 0.05 18 1 0.01 0.00 0.01 0.03 0.02 0.00 -0.25 -0.05 -0.04 19 1 -0.08 0.04 0.07 -0.26 0.02 -0.06 -0.14 0.07 -0.05 20 1 0.31 -0.06 -0.14 0.60 0.00 -0.36 -0.10 0.31 0.22 21 1 0.50 -0.14 0.08 -0.19 0.06 -0.11 -0.40 0.12 -0.07 22 1 0.60 -0.35 0.11 -0.26 0.12 -0.15 -0.36 0.21 -0.07 23 1 0.03 -0.03 -0.02 -0.09 0.00 0.02 -0.02 0.03 0.01 24 1 -0.01 0.01 -0.01 0.00 0.01 0.01 0.03 -0.01 0.02 25 1 0.00 0.00 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.03 26 1 -0.06 -0.08 -0.03 -0.10 -0.12 -0.04 0.00 -0.01 -0.01 27 1 0.00 -0.09 0.02 0.01 -0.15 0.03 0.00 0.00 0.01 28 1 -0.03 -0.05 0.04 -0.05 -0.09 0.06 0.02 -0.01 0.01 29 1 -0.05 -0.02 -0.04 -0.08 0.01 -0.10 0.03 -0.02 0.06 30 1 -0.04 0.06 -0.06 -0.07 0.11 -0.11 0.05 -0.04 0.01 31 1 -0.05 -0.04 -0.04 -0.10 -0.05 -0.05 0.05 -0.03 -0.01 32 1 0.01 0.06 -0.02 0.00 0.13 -0.07 0.02 0.11 -0.05 33 1 0.04 0.01 -0.04 0.10 0.07 -0.08 0.04 0.00 -0.06 34 1 0.04 0.00 -0.06 0.03 0.04 -0.16 0.07 0.00 -0.09 35 8 0.01 0.03 -0.03 0.00 -0.01 0.01 0.06 0.16 -0.13 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 -0.03 -0.03 0.09 -0.04 0.01 -0.02 -0.09 -0.17 0.41 40 8 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.06 -0.09 41 1 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 112 113 114 A A A Frequencies -- 1456.0547 1471.0550 1474.5919 Red. masses -- 1.3637 1.0499 1.0536 Frc consts -- 1.7035 1.3386 1.3497 IR Inten -- 40.4733 1.2343 2.0789 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 -0.03 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.02 -0.02 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 18 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 19 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.03 0.01 0.00 0.00 0.00 0.10 0.27 0.07 24 1 0.04 -0.01 0.02 0.01 0.00 0.00 0.34 -0.12 0.24 25 1 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.04 -0.29 -0.03 26 1 0.03 0.05 0.02 0.00 0.00 0.00 -0.29 0.31 0.29 27 1 0.00 -0.03 -0.07 0.00 0.00 -0.01 0.01 -0.31 0.00 28 1 -0.07 0.01 -0.03 -0.01 0.00 0.00 -0.32 0.26 -0.31 29 1 0.00 0.00 0.00 -0.14 0.05 -0.26 0.00 -0.01 0.01 30 1 0.00 0.00 0.00 -0.18 -0.11 0.44 0.00 0.01 -0.01 31 1 0.00 -0.01 0.00 0.09 0.38 0.31 0.01 -0.01 -0.01 32 1 -0.01 -0.02 0.00 0.08 0.26 -0.07 0.01 0.01 0.01 33 1 0.00 0.00 0.00 -0.06 -0.36 -0.10 -0.01 0.01 0.01 34 1 -0.02 0.01 0.01 0.40 -0.21 0.02 0.01 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 -0.04 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.31 -0.16 0.36 0.01 0.00 0.01 -0.02 0.01 -0.01 38 6 -0.08 0.06 -0.09 0.00 0.00 0.00 0.01 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.27 -0.15 0.21 0.00 0.00 0.00 -0.01 0.00 -0.01 42 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.01 0.00 -0.01 43 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 44 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 45 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 46 1 0.04 0.05 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.02 47 6 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 -0.04 0.03 -0.07 0.00 0.00 0.00 -0.01 0.00 0.01 49 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 50 1 0.06 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 51 1 0.02 0.06 -0.20 0.00 0.00 0.00 -0.01 -0.01 0.04 52 1 0.12 0.00 -0.06 0.00 0.00 0.00 -0.05 0.00 0.02 53 1 0.60 -0.22 -0.22 0.01 0.00 0.00 -0.02 0.01 0.00 115 116 117 A A A Frequencies -- 1476.6689 1477.0730 1485.5545 Red. masses -- 1.0582 1.0543 1.0876 Frc consts -- 1.3595 1.3553 1.4141 IR Inten -- 4.1544 4.0940 11.2230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 20 1 0.01 0.00 -0.01 -0.07 -0.01 0.02 0.06 0.00 -0.03 21 1 -0.05 -0.04 0.07 -0.02 -0.02 0.04 -0.20 -0.33 0.56 22 1 0.00 0.07 0.07 -0.01 0.04 0.04 0.11 0.45 0.51 23 1 0.30 -0.04 -0.09 0.03 -0.02 -0.01 -0.01 0.00 0.00 24 1 -0.30 0.12 0.08 -0.05 0.02 0.00 0.01 0.00 0.00 25 1 0.03 0.37 -0.27 0.01 0.06 -0.03 0.00 -0.02 0.01 26 1 -0.41 0.03 0.15 -0.04 0.00 0.01 0.07 0.02 -0.01 27 1 0.02 -0.07 0.49 0.00 0.00 0.06 0.00 -0.02 -0.13 28 1 0.23 0.19 -0.08 0.03 0.01 0.00 -0.10 -0.03 0.00 29 1 0.02 0.04 -0.02 -0.15 -0.33 0.16 -0.02 -0.01 -0.01 30 1 0.02 -0.02 0.01 -0.16 0.16 -0.06 -0.02 0.00 0.03 31 1 -0.02 0.04 0.02 0.16 -0.29 -0.15 0.02 0.01 0.01 32 1 -0.05 -0.03 -0.04 0.42 0.24 0.28 -0.03 -0.02 -0.02 33 1 0.03 0.00 -0.04 -0.23 0.03 0.31 0.02 0.02 -0.02 34 1 -0.04 0.01 0.03 0.32 -0.09 -0.24 -0.04 0.02 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 52 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 53 1 0.04 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 118 119 120 A A A Frequencies -- 1490.1312 1494.0773 1496.4586 Red. masses -- 1.0828 1.9856 1.1027 Frc consts -- 1.4166 2.6115 1.4549 IR Inten -- 7.8973 15.4734 1.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 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 0.01 0.00 0.01 -0.02 -0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 13 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.04 0.04 14 6 0.05 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 -0.02 0.03 0.00 0.02 -0.05 0.00 18 1 0.00 0.00 0.01 -0.01 0.01 -0.04 -0.02 -0.01 0.04 19 1 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.02 0.02 -0.04 0.01 0.02 -0.04 0.00 0.04 -0.06 22 1 0.00 -0.03 -0.03 -0.01 -0.03 -0.03 -0.03 -0.03 -0.05 23 1 -0.01 0.00 0.00 -0.02 -0.11 -0.03 0.46 0.24 -0.04 24 1 0.01 0.00 -0.01 -0.14 0.05 -0.08 -0.13 0.07 0.42 25 1 0.00 -0.01 0.01 0.01 0.13 0.01 0.02 0.24 -0.35 26 1 -0.01 -0.01 0.00 0.05 0.02 -0.01 0.26 -0.03 -0.11 27 1 0.00 0.01 0.03 0.00 -0.03 -0.08 0.00 -0.04 -0.37 28 1 0.02 0.01 0.00 -0.06 -0.02 0.00 -0.25 -0.18 0.07 29 1 -0.32 -0.39 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 30 1 -0.36 0.05 0.38 -0.01 0.00 0.02 0.00 -0.01 0.02 31 1 0.41 -0.02 0.13 0.02 0.00 0.01 0.00 0.03 0.02 32 1 -0.15 -0.19 -0.02 -0.01 -0.01 0.00 0.02 -0.02 0.03 33 1 0.13 0.26 -0.04 0.01 0.02 0.00 -0.01 0.05 0.03 34 1 -0.32 0.17 -0.02 -0.02 0.01 0.00 -0.02 0.02 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.06 0.03 -0.01 0.00 0.00 0.00 37 1 -0.01 0.00 -0.01 0.17 -0.11 0.22 -0.01 0.01 -0.01 38 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.13 -0.08 0.12 -0.02 0.01 -0.01 42 6 0.00 0.00 0.00 0.13 -0.01 -0.05 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.07 0.03 -0.06 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.03 -0.02 0.09 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.03 -0.04 0.11 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.12 -0.03 0.17 0.00 0.00 0.01 47 6 0.00 0.00 0.00 -0.05 0.04 -0.12 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.17 0.02 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.11 -0.01 -0.03 0.00 0.00 0.00 50 1 0.01 0.00 0.00 -0.29 0.07 -0.10 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 -0.13 -0.09 0.37 0.00 0.00 -0.01 52 1 0.01 0.00 0.00 -0.49 0.01 0.22 0.01 0.00 -0.01 53 1 -0.01 0.00 0.01 0.25 -0.06 -0.13 -0.03 0.01 0.01 121 122 123 A A A Frequencies -- 1498.5910 1501.3724 1515.3539 Red. masses -- 1.0551 1.0698 1.0868 Frc consts -- 1.3961 1.4209 1.4704 IR Inten -- 11.7981 24.9431 9.4365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.01 -0.06 0.05 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 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 -0.01 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 -0.01 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 -0.02 0.01 -0.02 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.01 0.00 -0.02 14 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.05 -0.20 0.02 -0.05 0.67 -0.05 18 1 0.00 0.00 0.00 -0.02 -0.04 0.21 0.19 0.15 -0.62 19 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.01 -0.01 -0.03 0.04 0.00 0.00 0.00 22 1 0.02 0.00 0.01 0.01 0.03 0.04 -0.01 0.00 -0.01 23 1 -0.04 -0.01 0.01 0.12 0.32 0.08 0.08 0.15 0.04 24 1 0.02 -0.01 -0.03 0.34 -0.12 0.28 0.09 -0.03 0.16 25 1 0.00 -0.03 0.03 -0.03 -0.31 -0.09 -0.01 -0.07 -0.06 26 1 -0.02 0.00 0.00 0.00 -0.25 -0.15 -0.02 -0.07 -0.04 27 1 0.00 0.01 0.04 0.01 0.28 0.28 0.00 0.06 0.08 28 1 0.03 0.01 0.00 0.40 -0.09 0.20 0.10 -0.02 0.05 29 1 0.06 0.27 -0.23 0.00 0.00 0.01 0.00 0.00 0.00 30 1 0.09 -0.16 0.17 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 -0.12 0.32 0.19 0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 0.26 -0.11 0.34 0.00 0.01 -0.01 0.00 0.00 0.00 33 1 -0.12 0.41 0.36 0.00 -0.02 -0.01 0.00 0.00 0.00 34 1 -0.15 0.17 -0.27 0.01 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.03 -0.02 0.04 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 0.00 0.01 42 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.01 52 1 0.00 0.00 0.00 -0.06 0.00 0.03 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.05 -0.01 -0.02 0.01 0.00 0.00 124 125 126 A A A Frequencies -- 1539.0082 1624.3109 1654.7299 Red. masses -- 2.2466 3.5064 5.2512 Frc consts -- 3.1351 5.4506 8.4716 IR Inten -- 5.6501 209.7582 53.0670 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 0.01 -0.01 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 1 0.01 0.00 0.02 0.02 0.00 0.02 0.02 0.00 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 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 28 1 0.01 0.01 0.00 -0.03 0.00 -0.01 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 0.01 0.00 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 34 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 36 6 0.05 -0.02 0.01 0.23 -0.11 0.06 0.12 -0.06 0.03 37 1 -0.06 0.03 -0.11 -0.23 0.20 -0.44 -0.08 0.06 -0.20 38 6 -0.03 0.01 0.03 -0.24 0.15 -0.13 -0.17 0.09 -0.06 39 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 41 1 0.04 -0.05 0.10 0.21 -0.13 0.28 0.22 -0.14 0.29 42 6 -0.03 0.05 -0.14 -0.01 -0.04 0.09 0.28 -0.03 -0.09 43 6 -0.08 -0.02 0.08 0.04 0.02 -0.06 -0.12 -0.03 0.15 44 6 0.11 -0.03 0.04 0.07 -0.03 0.04 -0.19 0.03 0.00 45 6 0.14 -0.04 0.07 -0.11 0.02 -0.01 0.17 -0.01 -0.03 46 1 -0.02 0.13 -0.38 0.00 -0.10 0.23 -0.09 0.07 -0.20 47 6 -0.07 -0.03 0.12 -0.07 0.01 -0.01 0.14 0.02 -0.14 48 1 -0.34 0.15 -0.30 -0.09 0.03 -0.06 0.10 -0.09 0.22 49 6 -0.01 0.03 -0.10 0.15 -0.01 -0.04 -0.28 0.00 0.13 50 1 -0.37 0.14 -0.30 0.04 -0.04 0.12 -0.02 0.06 -0.19 51 1 -0.01 0.12 -0.40 -0.09 0.00 0.04 0.11 -0.08 0.20 52 1 -0.13 0.04 -0.07 -0.21 -0.01 0.12 0.37 -0.01 -0.14 53 1 -0.13 0.04 0.09 -0.31 0.01 0.29 -0.14 0.01 0.14 127 128 129 A A A Frequencies -- 1673.1938 3027.4424 3056.0456 Red. masses -- 5.7424 1.0833 1.0356 Frc consts -- 9.4719 5.8498 5.6986 IR Inten -- 42.4894 43.3237 17.8214 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 0.04 -0.06 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 0.01 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 -0.04 0.01 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 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 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.38 -0.49 0.76 0.03 -0.04 0.05 21 1 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.07 0.09 -0.08 0.02 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 -0.01 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 -0.03 0.02 0.03 0.33 -0.29 -0.30 30 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.27 0.43 0.20 31 1 0.00 0.00 0.00 0.02 0.04 -0.05 -0.19 -0.30 0.40 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.10 0.12 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 0.08 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.18 -0.08 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.08 0.08 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.04 -0.10 0.29 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.19 -0.10 0.23 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.17 0.09 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.14 0.11 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.04 0.09 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.35 0.10 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.05 -0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.31 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.13 -0.06 0.29 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.07 -0.05 0.14 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3062.0780 3063.6248 3070.3992 Red. masses -- 1.0360 1.0363 1.0364 Frc consts -- 5.7235 5.7307 5.7564 IR Inten -- 32.6852 16.9427 14.6293 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 -0.02 0.02 0.04 -0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.02 18 1 0.00 0.00 0.00 -0.02 0.06 0.01 -0.01 0.05 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 23 1 0.00 0.00 -0.01 -0.16 0.23 -0.53 -0.05 0.07 -0.16 24 1 0.00 -0.01 0.00 -0.18 -0.42 0.05 -0.05 -0.13 0.01 25 1 0.01 0.00 0.00 0.58 -0.03 0.03 0.17 -0.01 0.01 26 1 0.00 0.00 0.00 0.06 -0.08 0.15 -0.18 0.25 -0.49 27 1 0.00 0.00 0.00 -0.17 0.01 0.00 0.55 -0.04 -0.01 28 1 0.00 0.00 0.00 0.05 -0.08 -0.12 -0.15 0.29 0.42 29 1 0.12 -0.10 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.10 0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.07 -0.11 0.15 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.37 -0.28 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 0.11 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.25 0.49 0.22 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 -- 3073.3060 3079.6210 3138.4763 Red. masses -- 1.0656 1.0645 1.1031 Frc consts -- 5.9301 5.9484 6.4020 IR Inten -- 64.0916 50.3103 1.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.07 0.02 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 -0.01 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 -0.03 -0.02 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 0.00 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 -0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.04 17 1 0.00 0.00 0.00 0.09 -0.05 -0.36 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.25 0.86 0.19 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.06 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.08 -0.33 -0.18 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.44 0.58 -0.54 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.01 -0.02 0.04 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 27 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 29 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.32 -0.28 -0.29 30 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.18 -0.27 -0.12 31 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.05 0.10 -0.11 32 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.37 0.26 0.32 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.24 0.43 0.19 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3141.0860 3143.7273 3144.8705 Red. masses -- 1.1034 1.1034 1.1029 Frc consts -- 6.4140 6.4248 6.4267 IR Inten -- 41.9074 15.1513 56.8233 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 -0.07 0.03 -0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.01 0.01 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 0.06 0.04 -0.05 0.00 0.00 0.00 0.00 -0.07 -0.03 16 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 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 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 20 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.01 0.00 0.01 0.03 0.02 0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.18 -0.26 0.61 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.66 -0.03 0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.05 0.08 -0.15 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.21 0.01 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 29 1 -0.24 0.23 0.21 0.00 0.00 0.00 -0.32 0.27 0.28 30 1 -0.19 -0.32 -0.16 0.00 0.00 0.00 0.31 0.47 0.22 31 1 -0.26 -0.44 0.59 0.00 0.00 0.00 0.04 0.06 -0.10 32 1 -0.12 0.08 0.10 0.00 0.00 0.00 -0.28 0.20 0.25 33 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 0.07 0.14 0.06 0.00 0.00 0.00 0.18 0.34 0.15 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 -- 3148.5001 3152.4872 3154.5868 Red. masses -- 1.1014 1.0849 1.1025 Frc consts -- 6.4326 6.3523 6.4644 IR Inten -- 24.2227 10.3774 35.1460 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 0.01 0.00 -0.02 -0.08 0.02 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 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 -0.03 -0.08 -0.02 0.00 -0.01 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 -0.02 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 -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 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.01 -0.06 0.02 0.21 0.94 -0.25 -0.01 -0.03 0.01 20 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 0.00 0.00 21 1 0.16 0.78 0.46 0.01 0.04 0.03 0.00 -0.01 -0.01 22 1 0.18 0.23 -0.23 0.02 0.02 -0.02 0.00 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.05 -0.08 0.19 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 25 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.17 -0.01 0.00 26 1 0.00 -0.01 0.01 0.01 -0.01 0.02 0.15 -0.23 0.45 27 1 0.02 0.00 0.00 0.02 0.00 0.00 0.76 -0.04 -0.02 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.11 -0.17 29 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 0.01 0.01 0.00 -0.01 -0.02 -0.01 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 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.02 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3158.9533 3163.5342 3165.1380 Red. masses -- 1.1036 1.1027 1.1030 Frc consts -- 6.4886 6.5018 6.5105 IR Inten -- 33.3768 16.1036 13.4457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.07 0.01 -0.02 -0.05 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 0.00 0.00 0.03 0.04 -0.01 -0.04 -0.06 0.02 12 6 0.02 -0.02 -0.09 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 -0.17 0.08 0.74 -0.12 0.06 0.51 18 1 0.00 0.00 0.00 -0.08 0.28 0.05 -0.06 0.20 0.04 19 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 -0.01 0.02 0.05 -0.05 0.14 -0.07 0.08 -0.20 24 1 0.02 0.05 -0.01 -0.19 -0.45 0.04 0.28 0.66 -0.06 25 1 0.05 0.00 0.00 -0.22 0.02 -0.01 0.31 -0.03 0.02 26 1 0.18 -0.25 0.46 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 -0.18 0.01 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 28 1 -0.22 0.44 0.63 -0.01 0.02 0.03 0.01 -0.03 -0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3170.7145 3189.5335 3194.8956 Red. masses -- 1.1032 1.0830 1.0866 Frc consts -- 6.5343 6.4916 6.5349 IR Inten -- 9.3762 6.3866 2.6037 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 -0.09 0.01 -0.03 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 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.21 -0.16 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.71 -0.22 0.48 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.13 0.27 0.12 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 37 1 0.00 0.00 0.00 -0.12 0.02 0.13 -0.04 0.01 0.04 38 6 0.00 0.00 0.00 0.05 -0.01 -0.06 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.57 0.08 0.72 -0.04 0.01 0.05 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 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 -0.04 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 46 1 0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 48 1 0.00 0.00 0.00 0.06 0.02 -0.08 -0.37 -0.09 0.47 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.05 0.24 51 1 0.00 0.00 0.00 -0.04 0.01 0.00 0.53 -0.10 0.05 52 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.17 0.15 -0.41 53 1 0.00 0.00 0.00 -0.09 0.07 -0.29 -0.02 0.02 -0.07 148 149 150 A A A Frequencies -- 3200.0113 3201.1062 3210.5938 Red. masses -- 1.0679 1.0885 1.0935 Frc consts -- 6.4431 6.5718 6.6409 IR Inten -- 23.2795 2.0391 26.2272 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 0.01 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 -0.01 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 0.06 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 37 1 -0.40 0.06 0.44 -0.09 0.01 0.10 -0.02 0.00 0.02 38 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.21 -0.03 -0.27 0.01 0.00 -0.01 0.02 0.00 -0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 44 6 -0.01 0.00 0.01 0.03 0.01 -0.04 -0.02 -0.01 0.03 45 6 0.01 0.00 -0.01 -0.03 -0.01 0.04 -0.04 -0.01 0.04 46 1 0.10 -0.02 0.01 -0.11 0.02 -0.01 -0.20 0.03 -0.01 47 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.01 48 1 0.09 0.02 -0.11 -0.37 -0.09 0.47 0.23 0.06 -0.30 49 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.02 -0.01 0.03 50 1 -0.07 -0.02 0.09 0.33 0.08 -0.42 0.40 0.10 -0.50 51 1 -0.07 0.01 -0.01 0.07 -0.01 0.00 0.50 -0.09 0.05 52 1 -0.02 0.02 -0.04 0.19 -0.17 0.46 -0.13 0.11 -0.30 53 1 -0.20 0.16 -0.63 -0.05 0.04 -0.15 -0.01 0.01 -0.04 151 152 153 A A A Frequencies -- 3220.4936 3234.3798 3300.1631 Red. masses -- 1.0980 1.0941 1.1168 Frc consts -- 6.7095 6.7437 7.1663 IR Inten -- 27.8594 9.7096 3.2225 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 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 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 -0.01 0.03 0.00 -0.10 37 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.52 0.09 0.56 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.01 -0.01 0.00 0.02 -0.05 0.01 0.05 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.00 0.00 -0.08 0.01 -0.01 0.00 0.00 0.00 44 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.02 0.00 0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 46 1 -0.24 0.04 -0.02 0.91 -0.16 0.08 -0.04 0.01 0.00 47 6 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.17 -0.04 0.22 -0.02 -0.01 0.03 0.00 0.00 0.00 49 6 0.02 -0.02 0.05 0.01 0.00 0.01 0.00 0.00 0.00 50 1 0.18 0.04 -0.22 0.19 0.05 -0.24 0.00 0.00 0.00 51 1 -0.64 0.12 -0.06 -0.08 0.01 -0.01 0.00 0.00 0.00 52 1 -0.21 0.19 -0.51 -0.05 0.04 -0.11 0.00 0.00 0.00 53 1 -0.01 0.01 -0.03 0.02 -0.02 0.07 0.19 -0.15 0.58 ------------------- - 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 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 378.16785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7312.408718781.80311********** X 0.99921 0.03883 -0.00845 Y -0.03884 0.99925 -0.00099 Z 0.00840 0.00132 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) 0.01184 0.00986 0.00722 Rotational constants (GHZ): 0.24681 0.20551 0.15043 1 imaginary frequencies ignored. Zero-point vibrational energy 1154004.6 (Joules/Mol) 275.81372 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.85 58.96 66.82 81.01 101.29 (Kelvin) 110.68 137.97 146.69 185.83 210.40 229.16 247.16 288.64 304.81 318.33 326.33 350.37 356.69 366.22 393.33 409.96 438.09 459.46 491.08 503.63 526.72 542.55 558.42 575.29 579.95 596.50 620.97 646.70 663.51 687.79 716.15 739.28 751.15 808.95 825.53 887.98 910.41 913.46 938.48 968.06 1008.02 1060.33 1088.22 1152.30 1161.31 1174.20 1192.96 1193.41 1241.94 1259.08 1267.65 1273.27 1293.94 1323.25 1349.57 1352.62 1369.37 1380.97 1429.13 1433.72 1444.59 1447.21 1451.13 1451.75 1458.34 1465.67 1471.34 1485.85 1486.57 1508.99 1535.21 1542.30 1563.54 1589.64 1620.84 1646.02 1652.80 1658.50 1702.15 1708.61 1722.83 1744.01 1744.98 1784.29 1787.89 1794.67 1802.20 1839.60 1847.24 1879.26 1897.42 1906.99 1918.27 1937.36 1946.21 1966.52 1997.15 2006.98 2019.91 2033.18 2034.96 2046.93 2049.12 2051.02 2062.12 2094.94 2116.52 2121.61 2124.59 2125.18 2137.38 2143.96 2149.64 2153.07 2156.14 2160.14 2180.25 2214.29 2337.02 2380.78 2407.35 4355.81 4396.96 4405.64 4407.87 4417.61 4421.80 4430.88 4515.56 4519.32 4523.12 4524.76 4529.98 4535.72 4538.74 4545.02 4551.61 4553.92 4561.95 4589.02 4596.74 4604.10 4605.67 4619.32 4633.57 4653.55 4748.19 Zero-point correction= 0.439537 (Hartree/Particle) Thermal correction to Energy= 0.464247 Thermal correction to Enthalpy= 0.465191 Thermal correction to Gibbs Free Energy= 0.386349 Sum of electronic and zero-point Energies= -1303.684857 Sum of electronic and thermal Energies= -1303.660147 Sum of electronic and thermal Enthalpies= -1303.659202 Sum of electronic and thermal Free Energies= -1303.738044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.320 98.517 165.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 34.998 Vibrational 289.542 92.556 87.256 Vibration 1 0.593 1.984 5.890 Vibration 2 0.594 1.981 5.211 Vibration 3 0.595 1.979 4.964 Vibration 4 0.596 1.975 4.583 Vibration 5 0.598 1.968 4.142 Vibration 6 0.599 1.965 3.968 Vibration 7 0.603 1.952 3.536 Vibration 8 0.604 1.948 3.417 Vibration 9 0.612 1.924 2.959 Vibration 10 0.617 1.907 2.721 Vibration 11 0.621 1.892 2.558 Vibration 12 0.626 1.877 2.416 Vibration 13 0.638 1.839 2.127 Vibration 14 0.643 1.823 2.028 Vibration 15 0.648 1.809 1.949 Vibration 16 0.650 1.800 1.904 Vibration 17 0.659 1.773 1.777 Vibration 18 0.662 1.766 1.745 Vibration 19 0.665 1.755 1.699 Vibration 20 0.676 1.722 1.575 Vibration 21 0.683 1.702 1.504 Vibration 22 0.695 1.665 1.392 Vibration 23 0.705 1.637 1.313 Vibration 24 0.721 1.593 1.206 Vibration 25 0.727 1.575 1.166 Vibration 26 0.739 1.542 1.096 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.496 1.007 Vibration 29 0.766 1.470 0.963 Vibration 30 0.768 1.463 0.951 Vibration 31 0.778 1.439 0.911 Vibration 32 0.793 1.401 0.853 Vibration 33 0.808 1.362 0.797 Vibration 34 0.819 1.336 0.763 Vibration 35 0.835 1.299 0.715 Vibration 36 0.853 1.255 0.664 Vibration 37 0.869 1.219 0.624 Vibration 38 0.877 1.201 0.605 Vibration 39 0.918 1.113 0.519 Vibration 40 0.930 1.088 0.497 Vibration 41 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.195903-177 -177.707958 -409.187695 Total V=0 0.291516D+25 24.464662 56.331966 Vib (Bot) 0.682101-193 -193.166151 -444.781500 Vib (Bot) 1 0.711756D+01 0.852331 1.962565 Vib (Bot) 2 0.504839D+01 0.703153 1.619069 Vib (Bot) 3 0.445292D+01 0.648645 1.493561 Vib (Bot) 4 0.366920D+01 0.564571 1.299973 Vib (Bot) 5 0.292946D+01 0.466787 1.074818 Vib (Bot) 6 0.267828D+01 0.427856 0.985175 Vib (Bot) 7 0.214180D+01 0.330779 0.761647 Vib (Bot) 8 0.201216D+01 0.303663 0.699209 Vib (Bot) 9 0.157872D+01 0.198306 0.456616 Vib (Bot) 10 0.138806D+01 0.142407 0.327905 Vib (Bot) 11 0.126956D+01 0.103653 0.238669 Vib (Bot) 12 0.117244D+01 0.069091 0.159089 Vib (Bot) 13 0.993694D+00 -0.002747 -0.006326 Vib (Bot) 14 0.936815D+00 -0.028346 -0.065269 Vib (Bot) 15 0.893552D+00 -0.048880 -0.112551 Vib (Bot) 16 0.869578D+00 -0.060691 -0.139747 Vib (Bot) 17 0.803903D+00 -0.094796 -0.218276 Vib (Bot) 18 0.788028D+00 -0.103459 -0.238222 Vib (Bot) 19 0.765125D+00 -0.116267 -0.267716 Vib (Bot) 20 0.705712D+00 -0.151373 -0.348548 Vib (Bot) 21 0.672991D+00 -0.171991 -0.396023 Vib (Bot) 22 0.622988D+00 -0.205520 -0.473228 Vib (Bot) 23 0.588882D+00 -0.229972 -0.529529 Vib (Bot) 24 0.543566D+00 -0.264747 -0.609604 Vib (Bot) 25 0.527063D+00 -0.278137 -0.640435 Vib (Bot) 26 0.498625D+00 -0.302226 -0.695901 Vib (Bot) 27 0.480444D+00 -0.318357 -0.733045 Vib (Bot) 28 0.463186D+00 -0.334244 -0.769626 Vib (Bot) 29 0.445816D+00 -0.350845 -0.807849 Vib (Bot) 30 0.441174D+00 -0.355390 -0.818317 Vib (Bot) 31 0.425271D+00 -0.371335 -0.855029 Vib (Bot) 32 0.403206D+00 -0.394473 -0.908308 Vib (Bot) 33 0.381683D+00 -0.418297 -0.963164 Vib (Bot) 34 0.368469D+00 -0.433599 -0.998399 Vib (Bot) 35 0.350446D+00 -0.455379 -1.048549 Vib (Bot) 36 0.330854D+00 -0.480364 -1.106079 Vib (Bot) 37 0.315914D+00 -0.500431 -1.152285 Vib (Bot) 38 0.308588D+00 -0.510621 -1.175749 Vib (Bot) 39 0.275826D+00 -0.559365 -1.287985 Vib (Bot) 40 0.267236D+00 -0.573105 -1.319623 Vib (Bot) 41 0.237657D+00 -0.624049 -1.436925 Vib (V=0) 0.101501D+10 9.006469 20.738161 Vib (V=0) 1 0.763510D+01 0.882815 2.032756 Vib (V=0) 2 0.557309D+01 0.746096 1.717950 Vib (V=0) 3 0.498091D+01 0.697308 1.605612 Vib (V=0) 4 0.420311D+01 0.623571 1.435824 Vib (V=0) 5 0.347182D+01 0.540558 1.244680 Vib (V=0) 6 0.322455D+01 0.508469 1.170794 Vib (V=0) 7 0.269939D+01 0.431265 0.993025 Vib (V=0) 8 0.257335D+01 0.410499 0.945209 Vib (V=0) 9 0.215601D+01 0.333650 0.768259 Vib (V=0) 10 0.197536D+01 0.295647 0.680753 Vib (V=0) 11 0.186447D+01 0.270555 0.622977 Vib (V=0) 12 0.177461D+01 0.249102 0.573578 Vib (V=0) 13 0.161240D+01 0.207472 0.477722 Vib (V=0) 14 0.156190D+01 0.193652 0.445900 Vib (V=0) 15 0.152393D+01 0.182965 0.421293 Vib (V=0) 16 0.150308D+01 0.176982 0.407515 Vib (V=0) 17 0.144671D+01 0.160382 0.369292 Vib (V=0) 18 0.143327D+01 0.156327 0.359957 Vib (V=0) 19 0.141401D+01 0.150453 0.346431 Vib (V=0) 20 0.136489D+01 0.135097 0.311071 Vib (V=0) 21 0.133840D+01 0.126586 0.291476 Vib (V=0) 22 0.129882D+01 0.113549 0.261456 Vib (V=0) 23 0.127252D+01 0.104664 0.240997 Vib (V=0) 24 0.123856D+01 0.092915 0.213946 Vib (V=0) 25 0.122650D+01 0.088666 0.204161 Vib (V=0) 26 0.120614D+01 0.081396 0.187421 Vib (V=0) 27 0.119342D+01 0.076792 0.176820 Vib (V=0) 28 0.118157D+01 0.072461 0.166847 Vib (V=0) 29 0.116989D+01 0.068145 0.156909 Vib (V=0) 30 0.116681D+01 0.067000 0.154273 Vib (V=0) 31 0.115640D+01 0.063106 0.145308 Vib (V=0) 32 0.114232D+01 0.057788 0.133061 Vib (V=0) 33 0.112903D+01 0.052707 0.121361 Vib (V=0) 34 0.112110D+01 0.049646 0.114313 Vib (V=0) 35 0.111058D+01 0.045551 0.104886 Vib (V=0) 36 0.109955D+01 0.041216 0.094904 Vib (V=0) 37 0.109144D+01 0.038000 0.087498 Vib (V=0) 38 0.108756D+01 0.036453 0.083936 Vib (V=0) 39 0.107103D+01 0.029803 0.068625 Vib (V=0) 40 0.106693D+01 0.028138 0.064790 Vib (V=0) 41 0.105361D+01 0.022679 0.052220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.993599D+07 6.997211 16.111674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000739 0.000000538 0.000000392 2 8 0.000000132 0.000002906 -0.000002334 3 6 -0.000000695 -0.000000045 -0.000000046 4 8 0.000001374 -0.000000980 0.000000219 5 6 0.000000440 -0.000000024 -0.000001240 6 8 0.000000228 -0.000001220 -0.000002092 7 6 0.000000305 0.000000247 -0.000000394 8 8 0.000000553 0.000001167 0.000000279 9 6 0.000000859 0.000000309 0.000000280 10 8 0.000000221 0.000001305 -0.000000238 11 6 0.000001340 0.000001172 -0.000000604 12 6 -0.000000523 0.000001459 0.000000701 13 6 0.000001827 -0.000000201 0.000000252 14 6 0.000000020 -0.000000015 -0.000000777 15 6 0.000000007 -0.000000467 -0.000000794 16 6 -0.000000925 -0.000000353 -0.000000691 17 1 -0.000000372 0.000000629 0.000000594 18 1 -0.000000241 0.000000280 0.000000448 19 1 0.000000113 -0.000000743 -0.000000521 20 1 0.000000628 -0.000000699 0.000000493 21 1 0.000000256 0.000000105 0.000000133 22 1 0.000000082 -0.000000280 0.000000261 23 1 0.000002617 -0.000002600 0.000005086 24 1 -0.000000276 0.000002301 -0.000000331 25 1 -0.000004624 0.000000765 0.000002042 26 1 0.000001413 -0.000001480 0.000001722 27 1 0.000000006 0.000000338 0.000000069 28 1 -0.000000491 -0.000001826 -0.000001631 29 1 0.000000382 -0.000000816 -0.000001280 30 1 0.000000465 0.000000594 -0.000000331 31 1 0.000000315 -0.000000363 0.000000093 32 1 0.000000236 -0.000000391 -0.000001055 33 1 0.000001055 0.000001776 -0.000001256 34 1 0.000000105 0.000001016 0.000000050 35 8 -0.000002191 -0.000000127 0.000001187 36 6 0.000029529 -0.000012152 0.000027448 37 1 -0.000022931 0.000009993 0.000032066 38 6 0.000004026 -0.000003048 0.000004962 39 6 0.000000903 0.000000969 -0.000004155 40 8 -0.000000665 -0.000003205 0.000000429 41 1 -0.000001877 -0.000001956 -0.000001335 42 6 0.000000320 -0.000001307 0.000002042 43 6 0.000003147 -0.000000574 0.000001394 44 6 0.000000542 -0.000001420 0.000002528 45 6 -0.000000962 -0.000000098 -0.000003452 46 1 0.000000164 -0.000001314 0.000000465 47 6 -0.000002289 0.000000570 -0.000001890 48 1 -0.000001132 -0.000000456 0.000002785 49 6 0.000000259 0.000000181 -0.000002925 50 1 0.000000734 -0.000000117 -0.000003381 51 1 -0.000002754 0.000000532 -0.000000672 52 1 -0.000001993 0.000000605 -0.000003802 53 1 -0.000008923 0.000008525 -0.000051195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051195 RMS 0.000006417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15138 0.00015 0.00028 0.00035 0.00050 Eigenvalues --- 0.00084 0.00105 0.00123 0.00147 0.00179 Eigenvalues --- 0.00185 0.00238 0.00261 0.00294 0.00389 Eigenvalues --- 0.00416 0.00497 0.00618 0.00695 0.00815 Eigenvalues --- 0.00875 0.00938 0.01175 0.01448 0.01468 Eigenvalues --- 0.01556 0.01886 0.01929 0.02130 0.02562 Eigenvalues --- 0.02677 0.02980 0.03055 0.03196 0.03431 Eigenvalues --- 0.03535 0.03634 0.04213 0.04513 0.04641 Eigenvalues --- 0.04710 0.05064 0.05112 0.05319 0.05463 Eigenvalues --- 0.05514 0.05627 0.05887 0.05915 0.05928 Eigenvalues --- 0.06262 0.06550 0.06589 0.06745 0.06997 Eigenvalues --- 0.07185 0.07430 0.07651 0.08191 0.08818 Eigenvalues --- 0.08932 0.09427 0.09649 0.09841 0.10279 Eigenvalues --- 0.10321 0.10510 0.10598 0.10669 0.11208 Eigenvalues --- 0.11500 0.11814 0.12000 0.12374 0.12737 Eigenvalues --- 0.13189 0.13245 0.13834 0.14645 0.15058 Eigenvalues --- 0.15549 0.16841 0.17781 0.18479 0.18569 Eigenvalues --- 0.19588 0.19810 0.20594 0.20741 0.21223 Eigenvalues --- 0.21934 0.22397 0.23298 0.23568 0.24462 Eigenvalues --- 0.24915 0.26279 0.26978 0.30041 0.32385 Eigenvalues --- 0.33303 0.36501 0.37719 0.37976 0.42228 Eigenvalues --- 0.43945 0.45951 0.46216 0.49202 0.49506 Eigenvalues --- 0.50466 0.53225 0.55472 0.57117 0.58140 Eigenvalues --- 0.60039 0.61608 0.63091 0.63208 0.66818 Eigenvalues --- 0.68593 0.69178 0.72277 0.74527 0.75847 Eigenvalues --- 0.76213 0.78589 0.79001 0.79377 0.80811 Eigenvalues --- 0.81092 0.83729 0.83821 0.84580 0.84850 Eigenvalues --- 0.85624 0.85715 0.86824 0.87426 0.88433 Eigenvalues --- 0.89528 0.90087 0.91244 0.93441 0.93974 Eigenvalues --- 1.00628 1.01902 1.03508 1.10582 1.14357 Eigenvalues --- 1.27949 1.30640 1.32634 Eigenvectors required to have negative eigenvalues: Y40 Y36 X40 Y35 Z39 1 0.73506 -0.40270 0.31674 -0.22935 0.19149 Z35 X36 X38 Z40 Y38 1 -0.17379 -0.13651 -0.12591 -0.10633 -0.07726 Angle between quadratic step and forces= 86.98 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000007 0.000015 0.000009 0.000004 0.000000 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.52517 0.00000 0.00000 0.00018 0.00020 4.52537 Y1 -3.33650 0.00000 0.00000 0.00025 0.00030 -3.33620 Z1 1.67151 0.00000 0.00000 0.00022 0.00022 1.67174 X2 6.53934 0.00000 0.00000 0.00012 0.00013 6.53947 Y2 -1.85142 0.00000 0.00000 0.00031 0.00038 -1.85105 Z2 0.70337 0.00000 0.00000 0.00018 0.00018 0.70355 X3 2.22726 0.00000 0.00000 0.00022 0.00023 2.22750 Y3 -2.57448 0.00000 0.00000 -0.00007 -0.00004 -2.57452 Z3 0.07545 0.00000 0.00000 0.00000 0.00001 0.07546 X4 3.15306 0.00000 0.00000 0.00025 0.00025 3.15330 Y4 -0.68839 0.00000 0.00000 -0.00034 -0.00030 -0.68869 Z4 -1.54129 0.00000 0.00000 -0.00030 -0.00030 -1.54159 X5 -2.16307 0.00000 0.00000 0.00044 0.00044 -2.16263 Y5 -0.74675 0.00000 0.00000 0.00018 0.00018 -0.74657 Z5 -0.22557 0.00000 0.00000 -0.00053 -0.00052 -0.22609 X6 -4.50838 0.00000 0.00000 0.00035 0.00035 -4.50802 Y6 -0.53381 0.00000 0.00000 0.00067 0.00065 -0.53317 Z6 1.00989 0.00000 0.00000 -0.00080 -0.00079 1.00910 X7 -2.67549 0.00000 0.00000 0.00042 0.00043 -2.67506 Y7 -2.70686 0.00000 0.00000 -0.00013 -0.00014 -2.70700 Z7 -2.29040 0.00000 0.00000 -0.00024 -0.00023 -2.29063 X8 -4.45291 0.00000 0.00000 0.00012 0.00014 -4.45277 Y8 -4.29991 0.00000 0.00000 0.00029 0.00027 -4.29964 Z8 -1.07536 0.00000 0.00000 -0.00011 -0.00010 -1.07546 X9 -0.38047 0.00000 0.00000 0.00032 0.00035 -0.38013 Y9 -4.16116 0.00000 0.00000 -0.00055 -0.00054 -4.16170 Z9 -3.19957 0.00000 0.00000 0.00018 0.00019 -3.19939 X10 1.38237 0.00000 0.00000 0.00024 0.00027 1.38264 Y10 -4.73090 0.00000 0.00000 -0.00028 -0.00025 -4.73115 Z10 -1.25620 0.00000 0.00000 0.00034 0.00035 -1.25585 X11 6.44705 0.00000 0.00000 0.00048 0.00049 6.44755 Y11 -3.05450 0.00000 0.00000 -0.00078 -0.00072 -3.05522 Z11 -3.73344 0.00000 0.00000 0.00051 0.00052 -3.73292 X12 7.07902 0.00000 0.00000 0.00019 0.00017 7.07919 Y12 1.44838 0.00000 0.00000 -0.00040 -0.00033 1.44805 Z12 -2.33458 0.00000 0.00000 -0.00059 -0.00058 -2.33516 X13 5.83375 0.00000 0.00000 0.00027 0.00027 5.83403 Y13 -1.05598 0.00000 0.00000 -0.00030 -0.00024 -1.05622 Z13 -1.74865 0.00000 0.00000 -0.00006 -0.00005 -1.74870 X14 -6.02207 0.00000 0.00000 0.00015 0.00017 -6.02190 Y14 -2.70884 0.00000 0.00000 0.00075 0.00072 -2.70812 Z14 0.40796 0.00000 0.00000 -0.00057 -0.00056 0.40740 X15 -8.30711 0.00000 0.00000 0.00042 0.00043 -8.30668 Y15 -1.82100 0.00000 0.00000 0.00075 0.00070 -1.82029 Z15 -1.09914 0.00000 0.00000 -0.00097 -0.00096 -1.10010 X16 -6.73479 0.00000 0.00000 -0.00023 -0.00020 -6.73500 Y16 -4.10683 0.00000 0.00000 0.00132 0.00128 -4.10555 Z16 2.80001 0.00000 0.00000 -0.00036 -0.00035 2.79966 X17 4.26376 0.00000 0.00000 0.00004 0.00005 4.26381 Y17 -2.88379 0.00000 0.00000 0.00043 0.00048 -2.88331 Z17 3.65995 0.00000 0.00000 0.00015 0.00016 3.66011 X18 4.88084 0.00000 0.00000 0.00034 0.00038 4.88122 Y18 -5.35753 0.00000 0.00000 0.00025 0.00030 -5.35723 Z18 1.44165 0.00000 0.00000 0.00044 0.00045 1.44210 X19 -1.63519 0.00000 0.00000 0.00075 0.00073 -1.63446 Y19 1.07042 0.00000 0.00000 -0.00004 -0.00004 1.07038 Z19 -1.03498 0.00000 0.00000 -0.00080 -0.00079 -1.03577 X20 -3.54629 0.00000 0.00000 0.00066 0.00067 -3.54562 Y20 -1.78558 0.00000 0.00000 -0.00032 -0.00033 -1.78592 Z20 -3.93213 0.00000 0.00000 -0.00047 -0.00046 -3.93259 X21 -0.97323 0.00000 0.00000 0.00017 0.00021 -0.97302 Y21 -5.96871 0.00000 0.00000 -0.00067 -0.00067 -5.96938 Z21 -3.98629 0.00000 0.00000 0.00057 0.00058 -3.98572 X22 0.55149 0.00000 0.00000 0.00046 0.00047 0.55196 Y22 -3.06350 0.00000 0.00000 -0.00097 -0.00095 -3.06445 Z22 -4.68258 0.00000 0.00000 -0.00005 -0.00004 -4.68261 X23 5.76965 0.00000 0.00000 0.00089 0.00090 5.77054 Y23 -2.43427 0.00000 0.00000 -0.00118 -0.00113 -2.43539 Z23 -5.58132 0.00001 0.00000 0.00025 0.00025 -5.58106 X24 5.55181 0.00000 0.00000 0.00026 0.00029 5.55210 Y24 -4.85141 0.00000 0.00000 -0.00060 -0.00055 -4.85195 Z24 -3.27472 0.00000 0.00000 0.00075 0.00076 -3.27396 X25 8.49032 0.00000 0.00000 0.00047 0.00048 8.49080 Y25 -3.32055 0.00000 0.00000 -0.00094 -0.00086 -3.32141 Z25 -3.82942 0.00000 0.00000 0.00098 0.00099 -3.82843 X26 6.32814 0.00000 0.00000 0.00043 0.00041 6.32855 Y26 2.20869 0.00000 0.00000 -0.00100 -0.00093 2.20776 Z26 -4.09826 0.00000 0.00000 -0.00095 -0.00094 -4.09920 X27 9.11159 0.00000 0.00000 0.00025 0.00023 9.11182 Y27 1.17819 0.00000 0.00000 -0.00031 -0.00023 1.17796 Z27 -2.54949 0.00000 0.00000 -0.00017 -0.00016 -2.54966 X28 6.76227 0.00000 0.00000 -0.00019 -0.00022 6.76205 Y28 2.80307 0.00000 0.00000 0.00003 0.00010 2.80317 Z28 -0.81515 0.00000 0.00000 -0.00107 -0.00106 -0.81621 X29 -9.40334 0.00000 0.00000 0.00047 0.00047 -9.40287 Y29 -0.47769 0.00000 0.00000 0.00110 0.00104 -0.47665 Z29 0.01943 0.00000 0.00000 -0.00134 -0.00133 0.01810 X30 -9.51076 0.00000 0.00000 0.00027 0.00029 -9.51047 Y30 -3.42759 0.00000 0.00000 0.00082 0.00076 -3.42683 Z30 -1.57674 0.00000 0.00000 -0.00080 -0.00079 -1.57753 X31 -7.71197 0.00000 0.00000 0.00073 0.00073 -7.71124 Y31 -0.88474 0.00000 0.00000 0.00035 0.00031 -0.88443 Z31 -2.83888 0.00000 0.00000 -0.00108 -0.00107 -2.83996 X32 -7.90337 0.00000 0.00000 -0.00023 -0.00021 -7.90358 Y32 -2.89741 0.00000 0.00000 0.00169 0.00164 -2.89577 Z32 3.99551 0.00000 0.00000 -0.00074 -0.00073 3.99478 X33 -5.01445 0.00000 0.00000 -0.00035 -0.00032 -5.01477 Y33 -4.61511 0.00000 0.00000 0.00140 0.00138 -4.61373 Z33 3.80911 0.00000 0.00000 -0.00011 -0.00010 3.80901 X34 -7.80829 0.00000 0.00000 -0.00034 -0.00031 -7.80859 Y34 -5.80620 0.00000 0.00000 0.00132 0.00127 -5.80493 Z34 2.33164 0.00000 0.00000 -0.00009 -0.00008 2.33155 X35 -0.70089 0.00000 0.00000 -0.00012 -0.00011 -0.70099 Y35 -3.21084 0.00000 0.00000 0.00028 0.00029 -3.21055 Z35 3.44053 0.00000 0.00000 -0.00024 -0.00023 3.44030 X36 2.68800 0.00003 0.00000 0.00043 0.00040 2.68839 Y36 3.02723 -0.00001 0.00000 0.00006 0.00010 3.02732 Z36 3.42695 0.00003 0.00000 -0.00023 -0.00023 3.42673 X37 3.88560 -0.00002 0.00000 -0.00003 -0.00005 3.88554 Y37 2.53470 0.00001 0.00000 0.00025 0.00030 2.53500 Z37 1.84894 0.00003 0.00000 -0.00051 -0.00050 1.84844 X38 0.51560 0.00000 0.00000 0.00025 0.00021 0.51580 Y38 4.38492 0.00000 0.00000 -0.00012 -0.00010 4.38482 Z38 3.12046 0.00000 0.00000 0.00030 0.00031 3.12077 X39 -0.07428 0.00000 0.00000 0.00017 0.00017 -0.07411 Y39 -1.63794 0.00000 0.00000 0.00016 0.00018 -1.63777 Z39 1.57811 0.00000 0.00000 -0.00024 -0.00023 1.57788 X40 0.43055 0.00000 0.00000 0.00014 0.00013 0.43068 Y40 0.00944 0.00000 0.00000 0.00019 0.00021 0.00965 Z40 3.64373 0.00000 0.00000 -0.00021 -0.00020 3.64353 X41 -0.56882 0.00000 0.00000 0.00052 0.00048 -0.56834 Y41 4.83809 0.00000 0.00000 -0.00028 -0.00027 4.83782 Z41 4.80221 0.00000 0.00000 0.00051 0.00052 4.80273 X42 -0.55446 0.00000 0.00000 -0.00031 -0.00035 -0.55482 Y42 5.22470 0.00000 0.00000 -0.00016 -0.00015 5.22455 Z42 0.73336 0.00000 0.00000 0.00051 0.00052 0.73387 X43 0.85801 0.00000 0.00000 -0.00083 -0.00087 0.85714 Y43 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 1 days 6 hours 7 minutes 37.6 seconds. File lengths (MBytes): RWF= 2226 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 22:24:02 2013.